smiles,charges
CCOC(=O)c1ncc(NC(=O)OC(C)(C)C)s1,"[-0.363413, 0.126607, -0.291764, 0.551097, -0.515378, -0.002803, -0.260339, -0.094457, 0.176607, -0.430444, 0.738791, -0.546038, -0.371088, 0.458229, -0.440483, -0.4415, -0.423953, 0.030707, 0.116202, 0.115773, 0.114528, 0.070915, 0.07045, 0.134164, 0.336802, 0.125858, 0.128398, 0.129757, 0.131202, 0.125616, 0.128815, 0.12309, 0.125008, 0.123045]"
COC(=O)C1CN(S(C)(=O)=O)CCN1S(C)(=O)=O,"[-0.124663, -0.248998, 0.56451, -0.506711, -0.019851, -0.048466, -0.324158, 1.227856, -0.525727, -0.59013, -0.590437, -0.034536, -0.030484, -0.347894, 1.229005, -0.531933, -0.586591, -0.590126, 0.113614, 0.105599, 0.108573, 0.086354, 0.104933, 0.082537, 0.187193, 0.183183, 0.185945, 0.103278, 0.075113, 0.101876, 0.07258, 0.192137, 0.186606, 0.189814]"
Cc1noc(C)c1C(C)NC(=O)C(C1CC1)N1CCCC1,"[-0.377543, 0.235532, -0.307061, -0.090504, 0.264724, -0.402807, -0.228373, 0.237663, -0.391007, -0.46892, 0.519695, -0.545354, -0.022622, -0.04302, -0.219453, -0.239279, -0.216978, -0.038611, -0.146355, -0.1477, -0.030291, 0.140624, 0.13755, 0.129369, 0.149576, 0.141038, 0.142196, 0.061366, 0.118588, 0.11146, 0.122651, 0.284618, 0.056499, 0.074283, 0.108307, 0.113936, 0.109643, 0.116044, 0.075453, 0.060109, 0.06599, 0.071682, 0.072338, 0.064983, 0.072886, 0.057077]"
CC(C)(C(=O)O)N1C(=O)C(c2ccccc2)Nc2ccccc21,"[-0.405149, 0.20682, -0.399851, 0.621089, -0.56219, -0.530018, -0.209629, 0.47137, -0.504858, 0.006417, 0.049575, -0.132487, -0.0855, -0.098727, -0.090742, -0.142906, -0.407153, 0.152811, -0.198646, -0.097318, -0.124744, -0.169913, 0.094929, 0.125792, 0.137644, 0.137916, 0.130535, 0.130897, 0.120357, 0.42518, 0.099513, 0.095572, 0.104309, 0.102832, 0.103199, 0.109155, 0.283056, 0.123584, 0.105133, 0.105681, 0.116466]"
CC(C)c1cc(=O)n2c(c1CCCN)NCCC2,"[-0.354514, 0.086323, -0.357978, 0.111555, -0.399542, 0.491583, -0.623543, -0.146409, 0.292457, -0.179168, -0.145863, -0.152105, 0.082079, -0.697646, -0.38834, 0.034082, -0.179064, -0.009413, 0.105025, 0.108525, 0.105621, 0.046374, 0.105856, 0.109179, 0.100042, 0.130384, 0.08994, 0.070194, 0.06642, 0.074613, 0.055874, 0.030676, 0.275616, 0.277897, 0.281976, 0.075394, 0.055819, 0.094576, 0.102748, 0.096095, 0.076662]"
CCCc1nc2cccnc2n1C1CCN(C(=O)NC(C)(C)C)C1,"[-0.326978, -0.05492, -0.217957, 0.333677, -0.489314, 0.109055, -0.105524, -0.177146, 0.074838, -0.367854, 0.2224, -0.164681, 0.141455, -0.20368, -0.015802, -0.280576, 0.634476, -0.574415, -0.51577, 0.415426, -0.418127, -0.4174, -0.412039, -0.083266, 0.099201, 0.100837, 0.098436, 0.070592, 0.070207, 0.107381, 0.108434, 0.12563, 0.115812, 0.083756, 0.060714, 0.090943, 0.101427, 0.078392, 0.059442, 0.300212, 0.111589, 0.119151, 0.114739, 0.120384, 0.110714, 0.114048, 0.115233, 0.115305, 0.124138, 0.093602, 0.083801]"
Cc1nccnc1C1NCCCC1NC(=O)OC(C)(C)C,"[-0.402353, 0.254185, -0.342233, 0.037078, 0.019285, -0.278586, 0.118707, 0.046978, -0.419688, 0.025091, -0.140793, -0.184518, 0.138986, -0.52072, 0.733301, -0.606217, -0.380073, 0.456361, -0.436741, -0.436735, -0.421579, 0.127246, 0.119881, 0.127934, 0.096693, 0.099071, 0.076182, 0.244596, 0.047451, 0.04717, 0.070696, 0.083498, 0.080151, 0.082608, 0.061153, 0.279893, 0.126188, 0.121201, 0.122594, 0.125463, 0.120475, 0.122061, 0.119476, 0.119155, 0.119427]"
CC(C)(C)SCC[C@@H]1NC[C@@H](O)[C@H](O)[C@H]1O,"[-0.37969, 0.282579, -0.390855, -0.394477, -0.231465, -0.122563, -0.19339, 0.102448, -0.4424, -0.065552, 0.157155, -0.585261, 0.130667, -0.580821, 0.144194, -0.561307, 0.115763, 0.114941, 0.11541, 0.11907, 0.11215, 0.113423, 0.112342, 0.112322, 0.11429, 0.101537, 0.095159, 0.079306, 0.078097, 0.069441, 0.240809, 0.077681, 0.077134, 0.035732, 0.383129, 0.05656, 0.391001, 0.045332, 0.370109]"
S(=O)(=O)(C1=C[C@H](OC)O[C@@H]1COCc1ccccc1)C=C,"[1.101885, -0.58079, -0.590084, -0.167561, -0.127875, 0.343558, -0.300498, -0.12532, -0.341749, 0.167335, -0.009311, -0.258856, 0.026473, 0.071973, -0.159159, -0.093936, -0.113694, -0.096908, -0.142878, -0.254942, -0.16309, 0.163339, 0.043313, 0.085333, 0.089743, 0.102498, 0.087694, 0.054416, 0.074568, 0.061075, 0.061341, 0.105609, 0.101538, 0.102331, 0.104287, 0.109533, 0.160289, 0.154018, 0.154501]"
N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1C1CCCCC1,"[-0.444755, 0.294129, -0.192899, 0.46741, -0.623092, -0.440981, 0.215431, 0.005751, -0.285437, 0.642129, -0.703759, -0.580862, -0.135218, 0.281688, -0.434674, 0.133964, -0.016589, -0.152578, -0.122356, -0.125005, -0.121968, -0.154878, 0.34776, 0.356094, 0.145478, 0.15992, 0.352843, 0.313605, 0.068108, 0.08138, 0.079135, 0.073738, 0.069915, 0.066842, 0.073429, 0.07009, 0.074239, 0.0798, 0.082172]"
O=C(O)c1c(Oc2ccccc2)nc2ccccn12,"[-0.573922, 0.634788, -0.554443, -0.226922, 0.38399, -0.207318, 0.263776, -0.206103, -0.075783, -0.123479, -0.074732, -0.195872, -0.530814, 0.315933, -0.199651, -0.054461, -0.170532, 0.021759, 0.036305, 0.429098, 0.138927, 0.106553, 0.103144, 0.108836, 0.130479, 0.149801, 0.120101, 0.130257, 0.120284]"
S=c1n(CCC(=S)N)nc(-c2ccccc2)cc1,"[-0.55929, 0.202452, 0.170201, -0.042223, -0.232583, 0.4173, -0.567549, -0.552384, -0.247658, 0.182817, 0.022166, -0.116625, -0.088242, -0.088975, -0.088275, -0.134, -0.111872, -0.092592, 0.102344, 0.09221, 0.120608, 0.11141, 0.329248, 0.356411, 0.105209, 0.111087, 0.104049, 0.108372, 0.109894, 0.135428, 0.141064]"
OCc1cncnc1Nc1ccc(Cl)c(Cl)c1,"[-0.532464, 0.102655, -0.149503, 0.106997, -0.417248, 0.265147, -0.427983, 0.368266, -0.377339, 0.251485, -0.170371, -0.124708, 0.068607, -0.110976, 0.108405, -0.104119, -0.250497, 0.37246, 0.052051, 0.083107, 0.096408, 0.08079, 0.298371, 0.128236, 0.137463, 0.14476]"
CCS(=O)(=O)c1ncc(-c2ccccc2)n1CC(F)(F)F,"[-0.302195, -0.237098, 1.068966, -0.592426, -0.579293, 0.061065, -0.372327, -0.072504, 0.073814, 0.036457, -0.12239, -0.088327, -0.090181, -0.091944, -0.137078, -0.005598, -0.233872, 0.754839, -0.247682, -0.228582, -0.243527, 0.119384, 0.132465, 0.119689, 0.141808, 0.142541, 0.134301, 0.113218, 0.110256, 0.107028, 0.109461, 0.115714, 0.159159, 0.144859]"
OCc1cnc(SCc2cc(F)cc(F)c2)n1CC1CCCO1,"[-0.543579, 0.070451, 0.030942, -0.071698, -0.417124, 0.20366, -0.097697, -0.17463, 0.166676, -0.299033, 0.345021, -0.158713, -0.370687, 0.343524, -0.158418, -0.309944, -0.050641, -0.109126, 0.183719, -0.194938, -0.15296, 0.072127, -0.318939, 0.368259, 0.094155, 0.046007, 0.125909, 0.135419, 0.120475, 0.144772, 0.174481, 0.148703, 0.099573, 0.098356, 0.025761, 0.084486, 0.081197, 0.088819, 0.073049, 0.055998, 0.046586]"
FC(F)(F)C(O)(C(F)(F)F)Cc1cc[n+]([O-])cc1,"[-0.217643, 0.725367, -0.226347, -0.232794, -0.007004, -0.504353, 0.697867, -0.22832, -0.232008, -0.227156, -0.251447, 0.10035, -0.159074, -0.068765, 0.379044, -0.5428, -0.063049, -0.148134, 0.410555, 0.131386, 0.126257, 0.137655, 0.13888, 0.134325, 0.12721]"
Cc1ccc(C)c(Cn2nnnc2Br)c1,"[-0.373191, 0.158844, -0.153386, -0.153666, 0.097151, -0.372426, 0.001248, -0.073158, 0.088827, -0.151032, -0.065171, -0.308258, 0.205144, 0.030806, -0.20215, 0.118871, 0.117674, 0.120197, 0.107654, 0.107724, 0.12162, 0.103177, 0.12599, 0.106896, 0.12636, 0.114257]"
N=C1NC(=O)C(c2ccccc2)(c2ccccc2)O1,"[-0.778294, 0.640239, -0.484499, 0.524416, -0.48511, 0.110418, 0.034825, -0.137622, -0.088444, -0.100567, -0.088476, -0.128341, 0.031776, -0.133793, -0.089974, -0.101501, -0.092811, -0.128475, -0.296759, 0.338093, 0.364955, 0.111638, 0.10671, 0.104062, 0.104793, 0.115153, 0.109037, 0.108138, 0.104756, 0.107813, 0.117842]"
O=C(C1CCC1)N1CCC2(O)CCN(Cc3cncs3)CC2C1,"[-0.567972, 0.483349, -0.092154, -0.148818, -0.127109, -0.152064, -0.195967, -0.012831, -0.226653, 0.327848, -0.587641, -0.250082, -0.021875, -0.197955, -0.051132, -0.009528, -0.025026, -0.315036, 0.011372, 0.021771, -0.050505, -0.110075, -0.040887, 0.081549, 0.081203, 0.0747, 0.071207, 0.073385, 0.08054, 0.07823, 0.060828, 0.074247, 0.094991, 0.112213, 0.356201, 0.103977, 0.088144, 0.063438, 0.055092, 0.094003, 0.070702, 0.114369, 0.137886, 0.057279, 0.076382, 0.080949, 0.092323, 0.065135]"
N#CC(Cc1ccc(C(=O)O)o1)c1ccc(C(=O)O)o1,"[-0.436074, 0.298409, -0.047122, -0.222066, 0.241155, -0.23392, -0.172758, 0.013572, 0.59964, -0.503492, -0.541844, -0.145175, 0.20712, -0.232558, -0.13227, 0.04951, 0.606848, -0.542414, -0.549086, -0.158334, 0.141997, 0.131057, 0.137858, 0.159528, 0.157615, 0.417167, 0.159883, 0.161943, 0.433812]"
O=C1OC[C@H]2N(C(=O)[C@H](CC(=O)NCCO)C/C=C\CC1)CCC2,"[-0.538011, 0.626358, -0.285132, 0.00972, 0.091236, -0.201168, 0.483988, -0.555881, -0.070754, -0.28441, 0.575699, -0.595105, -0.424738, -0.008265, 0.090376, -0.552769, -0.153274, -0.114306, -0.117918, -0.099305, -0.276747, -0.020361, -0.143404, -0.180116, 0.082911, 0.084192, 0.067091, 0.081693, 0.101207, 0.13139, 0.301902, 0.077944, 0.090156, 0.045107, 0.044784, 0.373734, 0.095262, 0.080188, 0.088588, 0.094196, 0.086292, 0.085912, 0.124899, 0.115211, 0.068614, 0.086263, 0.078833, 0.083223, 0.086912, 0.087784]"
O=C(Oc1c(C2(COC(=O)C(C)C)OC2)ccc(C)c1)C(C)C,"[-0.505321, 0.612778, -0.288002, 0.248807, -0.097463, 0.207088, -0.012357, -0.295083, 0.599489, -0.524156, -0.014477, -0.345624, -0.348737, -0.290504, -0.109875, -0.103755, -0.177892, 0.185732, -0.372729, -0.260978, -0.016241, -0.355909, -0.350236, 0.090442, 0.090627, 0.079159, 0.096839, 0.111154, 0.113393, 0.110393, 0.108522, 0.11202, 0.114024, 0.111039, 0.109091, 0.108032, 0.116691, 0.121463, 0.121966, 0.138578, 0.088261, 0.109704, 0.110306, 0.111984, 0.116185, 0.113751, 0.111823]"
Nn1ncc2cc(I)ccc12,"[-0.563838, 0.248069, -0.327026, -0.047976, -0.01517, -0.143047, 0.048315, -0.123125, -0.114522, -0.147313, 0.078044, 0.300531, 0.299857, 0.132109, 0.130467, 0.121261, 0.123363]"
CC(C)(C)OC(=O)N1CCNCC(C(F)(F)F)C1,"[-0.421765, 0.451529, -0.436601, -0.436104, -0.349901, 0.657877, -0.588729, -0.22222, -0.040582, -0.016596, -0.427904, 0.008603, -0.224899, 0.758322, -0.253298, -0.259519, -0.247135, -0.036515, 0.121059, 0.120991, 0.122408, 0.129528, 0.124739, 0.123745, 0.128457, 0.125319, 0.119015, 0.093796, 0.08084, 0.050482, 0.073571, 0.248419, 0.061589, 0.080871, 0.108639, 0.091578, 0.08039]"
Cc1nc(C(=O)N(C)C)ccc1C(=O)OC1(Cc2ccccc2)CC1,"[-0.412079, 0.329756, -0.385843, 0.154453, 0.438795, -0.542575, -0.086403, -0.218295, -0.226303, -0.174325, -0.026934, -0.17201, 0.595157, -0.490981, -0.320171, 0.330468, -0.255226, 0.119692, -0.150567, -0.099481, -0.108892, -0.09798, -0.153402, -0.296006, -0.299861, 0.127023, 0.136235, 0.13665, 0.118142, 0.104285, 0.103947, 0.108448, 0.098594, 0.115408, 0.136898, 0.12265, 0.103579, 0.102871, 0.107676, 0.103743, 0.103424, 0.102988, 0.107875, 0.119526, 0.132436, 0.120042, 0.136573]"
Nc1cc(-c2cccs2)n(C(=O)c2ccoc2)n1,"[-0.668772, 0.400062, -0.361514, 0.128252, -0.046737, -0.150811, -0.110984, -0.188666, 0.08946, -0.004717, 0.505916, -0.462552, -0.150204, -0.205818, 0.025768, -0.109793, 0.065928, -0.41863, 0.333405, 0.334475, 0.164401, 0.132167, 0.126445, 0.156618, 0.158095, 0.131543, 0.126663]"
S=C1N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)N1,"[-0.597232, 0.395669, -0.111692, -0.065753, 0.075953, -0.152738, -0.089597, -0.094445, -0.084739, -0.130158, -0.056699, -0.047347, -0.205879, -0.071566, 0.070993, -0.152931, -0.087747, -0.089066, -0.07807, -0.143493, 0.625658, -0.584113, -0.431743, 0.099415, 0.087897, 0.103827, 0.101967, 0.100612, 0.101934, 0.104954, 0.07183, 0.093333, 0.09846, 0.105427, 0.101581, 0.090543, 0.104765, 0.101165, 0.097618, 0.101613, 0.1109, 0.328896]"
COCCSc1nnc(C(C)(C)C)n1-c1ccccc1,"[-0.130741, -0.260301, 0.063775, -0.168163, -0.0816, 0.189265, -0.292292, -0.296265, 0.216571, 0.210822, -0.379981, -0.378656, -0.382294, -0.131084, 0.171782, -0.156744, -0.076701, -0.091428, -0.078153, -0.161692, 0.076337, 0.079942, 0.0959, 0.052815, 0.066634, 0.127886, 0.116033, 0.118269, 0.115045, 0.101319, 0.115319, 0.111607, 0.110869, 0.101664, 0.116388, 0.118622, 0.128513, 0.109331, 0.110016, 0.1102, 0.131171]"
COc1nc(N)ncc1S(=O)(=O)c1ccccc1,"[-0.123769, -0.192547, 0.478645, -0.551642, 0.622003, -0.656318, -0.495411, 0.170734, -0.352234, 1.078661, -0.59557, -0.594023, -0.106671, -0.079293, -0.091209, -0.064801, -0.088615, -0.080432, 0.106043, 0.115812, 0.104226, 0.35586, 0.354272, 0.09286, 0.123732, 0.116756, 0.112379, 0.115667, 0.124885]"
COc1ccc(-c2c(C#N)c(N(C)C)oc(=N)c2C#N)cc1,"[-0.136294, -0.212172, 0.27149, -0.202831, -0.098538, 0.010024, 0.133235, -0.233282, 0.290729, -0.470841, 0.372083, -0.01128, -0.224027, -0.225936, -0.217477, 0.481212, -0.709587, -0.210918, 0.300507, -0.462074, -0.086163, -0.232898, 0.098801, 0.098618, 0.112066, 0.132217, 0.11512, 0.131481, 0.122677, 0.125018, 0.125917, 0.120749, 0.127116, 0.329052, 0.114069, 0.122136]"
O=c1on(C/C=C/C=C/C/C=C/CCC)c(=O)[nH]1,"[-0.535515, 0.715047, -0.230381, -0.083147, -0.040658, -0.127685, -0.108373, -0.132327, -0.081683, -0.123267, -0.123865, -0.115945, -0.127364, -0.067727, -0.329158, 0.615824, -0.522603, -0.531247, 0.093877, 0.111931, 0.109476, 0.11279, 0.109501, 0.092992, 0.088101, 0.086344, 0.093154, 0.090392, 0.073812, 0.073777, 0.0605, 0.061293, 0.098417, 0.097684, 0.099085, 0.396945]"
COC(=O)C(C)(NS(=O)(=O)c1cn(C)c(C)n1)c1ccccc1,"[-0.124201, -0.233382, 0.54488, -0.505318, 0.179138, -0.419829, -0.584723, 1.176627, -0.582946, -0.589619, -0.072123, -0.076661, 0.026215, -0.220908, 0.344079, -0.417838, -0.441497, 0.023306, -0.108136, -0.087472, -0.098622, -0.099487, -0.131528, 0.106871, 0.114527, 0.105767, 0.135452, 0.125322, 0.140563, 0.318919, 0.142225, 0.117908, 0.130945, 0.117106, 0.133895, 0.15696, 0.139222, 0.105525, 0.098759, 0.097189, 0.100616, 0.112272]"
Cc1ccnc2nc(C(=O)Oc3cc(Cl)ccc3Cl)nn12,"[-0.411601, 0.293959, -0.281726, 0.165529, -0.39133, 0.4237, -0.482371, 0.213081, 0.575419, -0.450583, -0.26617, 0.221825, -0.237063, 0.171033, -0.125377, -0.14997, -0.110116, 0.039405, -0.070013, -0.324474, 0.057927, 0.151342, 0.151147, 0.150851, 0.151834, 0.099035, 0.161909, 0.1359, 0.136894]"
CC(N)c1ccc(F)cc1OC1CCCCC1O,"[-0.398884, 0.237152, -0.716549, -0.081742, -0.085322, -0.28323, 0.327119, -0.169333, -0.378163, 0.247537, -0.243563, 0.124935, -0.183287, -0.124886, -0.118641, -0.200824, 0.20364, -0.56858, 0.107386, 0.10483, 0.107983, 0.045637, 0.276822, 0.286953, 0.105161, 0.13879, 0.150088, 0.051603, 0.097168, 0.078267, 0.059888, 0.080361, 0.071061, 0.067949, 0.087295, 0.083898, 0.049216, 0.362265]"
C=C(C)Cn1c(SCC=CC)nc2c1c(=O)n(C)c(=O)n2C,"[-0.414311, 0.187289, -0.379858, -0.073365, -0.019585, 0.242088, -0.072499, -0.119491, -0.136615, -0.021012, -0.33058, -0.483698, 0.262627, -0.178494, 0.461552, -0.543168, -0.181291, -0.203873, 0.562791, -0.57826, -0.124174, -0.194774, 0.144719, 0.138255, 0.123063, 0.116744, 0.124366, 0.091777, 0.118054, 0.110023, 0.114665, 0.104874, 0.094877, 0.11501, 0.114037, 0.114652, 0.118116, 0.1134, 0.124236, 0.115937, 0.128491, 0.113404]"
O=C1N(c2ccc(OC)cc2)C(=O)C2(N1)C(C)(C)C2,"[-0.562494, 0.643716, -0.272181, 0.174728, -0.149709, -0.204816, 0.257528, -0.217318, -0.130751, -0.229957, -0.149542, 0.477885, -0.485807, 0.097734, -0.486254, 0.211815, -0.379611, -0.387981, -0.329887, 0.126083, 0.131559, 0.095107, 0.108232, 0.095359, 0.122492, 0.130155, 0.331149, 0.124494, 0.113158, 0.116209, 0.119746, 0.114181, 0.114888, 0.141473, 0.138618]"
Cc1oc2cc(O)ccc2c(=O)c1-c1nncn1-c1ccccc1,"[-0.423412, 0.367878, -0.180577, 0.26722, -0.337338, 0.370302, -0.491013, -0.267332, -0.028825, -0.170555, 0.412039, -0.502793, -0.294476, 0.268294, -0.303721, -0.270273, 0.077327, -0.076304, 0.162517, -0.172426, -0.077525, -0.102638, -0.070981, -0.1629, 0.14607, 0.153522, 0.150248, 0.168199, 0.413888, 0.13577, 0.122443, 0.133454, 0.124902, 0.110433, 0.109101, 0.110632, 0.128848]"
s1c(-c2[n+]([O-])c3c(n(OCC)c2=O)cccc3)ccc1,"[0.072039, -0.008613, -0.065554, 0.337723, -0.42619, 0.011548, 0.115242, -0.010399, -0.161627, 0.08223, -0.36198, 0.39747, -0.499715, -0.177341, -0.05119, -0.108188, -0.112643, -0.144108, -0.11719, -0.180049, 0.063329, 0.074552, 0.123029, 0.12193, 0.115081, 0.128256, 0.117074, 0.118761, 0.129996, 0.137556, 0.12681, 0.152161]"
CCC(C)NC(=O)C1c2ccccc2CC(=O)N1C(C)C,"[-0.323424, -0.134224, 0.217498, -0.392944, -0.453159, 0.504328, -0.528791, -0.027254, -0.00094, -0.142406, -0.102019, -0.094937, -0.147609, 0.093802, -0.306799, 0.538326, -0.554347, -0.238485, 0.236945, -0.391349, -0.398069, 0.103205, 0.102147, 0.099303, 0.072893, 0.073205, 0.06084, 0.115173, 0.111144, 0.116239, 0.288776, 0.086697, 0.106805, 0.102917, 0.104296, 0.11313, 0.126883, 0.133701, 0.04416, 0.122405, 0.106021, 0.109776, 0.110993, 0.12212, 0.113026]"
[O-][N+](=O)c1c2c(ccc1)Oc1c(cccn1)C(=O)N2CC,"[-0.364472, 0.581972, -0.383785, -0.011369, 0.051568, 0.182534, -0.152156, -0.062102, -0.117621, -0.263884, 0.385229, -0.184246, -0.011386, -0.159279, 0.128962, -0.392565, 0.507051, -0.512178, -0.188574, 0.034537, -0.35221, 0.14902, 0.124901, 0.134405, 0.131031, 0.130402, 0.094905, 0.074533, 0.091691, 0.112972, 0.122008, 0.118106]"
CC1(CCCO)CCCN1S(=O)(=O)c1ccc(Cl)s1,"[-0.418047, 0.296792, -0.222027, -0.147351, 0.124906, -0.575128, -0.191505, -0.133901, 0.006443, -0.367461, 1.133935, -0.552112, -0.576242, -0.209215, -0.065529, -0.182464, 0.066089, -0.043359, 0.132221, 0.117729, 0.12179, 0.116113, 0.08317, 0.092899, 0.081007, 0.074539, 0.037767, 0.042386, 0.377142, 0.093775, 0.089555, 0.083969, 0.079896, 0.062664, 0.064152, 0.147339, 0.158062]"
Cc1ncc(CN(C)C(C)C(=O)OC(C)(C)C)s1,"[-0.392305, 0.254786, -0.394551, -0.052271, -0.014141, -0.041923, -0.159372, -0.232022, 0.013327, -0.380444, 0.591612, -0.516528, -0.343497, 0.447041, -0.435202, -0.420954, -0.433663, -0.026148, 0.134212, 0.143443, 0.134021, 0.117178, 0.08804, 0.082621, 0.10893, 0.102159, 0.082565, 0.075614, 0.118205, 0.122626, 0.118097, 0.126039, 0.125764, 0.121652, 0.119559, 0.122141, 0.121059, 0.124859, 0.126414, 0.121054]"
CC(=O)c1sc(S(C)(=O)=O)nc1Br,"[-0.474179, 0.548137, -0.469941, -0.186607, 0.223264, -0.0064, 1.16097, -0.519603, -0.585939, -0.587781, -0.326776, 0.203778, -0.034932, 0.144054, 0.155322, 0.160848, 0.191962, 0.191993, 0.211832]"
O=c1n2ncoc2nc2n(-c3ccccc3)ncc12,"[-0.49546, 0.508068, -0.069997, -0.234473, 0.220558, -0.190602, 0.488093, -0.483318, 0.286441, 0.078118, 0.159403, -0.170917, -0.078437, -0.112119, -0.079371, -0.17722, -0.274482, 0.030742, -0.270293, 0.15908, 0.118749, 0.111671, 0.107061, 0.110374, 0.11991, 0.13842]"
C=CCn1c(C)nnc1SCCc1nc2ccccc2n1C,"[-0.323227, -0.063047, -0.011731, -0.10696, 0.312908, -0.418587, -0.337991, -0.275582, 0.179237, -0.073179, -0.113989, -0.214365, 0.31369, -0.514706, 0.146524, -0.161107, -0.121881, -0.109524, -0.185046, 0.072129, -0.039623, -0.215026, 0.141377, 0.143415, 0.105886, 0.1021, 0.095138, 0.140176, 0.15697, 0.140812, 0.113092, 0.127511, 0.108034, 0.119158, 0.118731, 0.100253, 0.103092, 0.113191, 0.113347, 0.108945, 0.109854]"
Nc1cccnc1S(=O)(=O)CCOCC(F)(F)F,"[-0.631934, 0.296169, -0.172522, -0.101445, 0.051151, -0.299913, -0.094511, 1.087987, -0.598136, -0.613604, -0.327597, 0.092823, -0.24275, -0.158687, 0.759035, -0.248051, -0.255156, -0.247399, 0.336002, 0.335681, 0.136677, 0.125255, 0.090294, 0.151745, 0.154591, 0.069758, 0.071132, 0.116924, 0.11648]"
CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1,"[-0.225078, -0.093812, -0.221624, 0.180895, -0.210531, -0.108881, -0.027566, 0.295299, -0.650892, -0.022927, -0.099797, -0.215724, 0.189412, -0.088326, -0.22694, -0.224025, -0.212202, -0.085128, -0.104577, -0.209035, 0.110337, 0.088961, 0.102683, 0.101666, 0.109293, 0.088572, 0.108027, 0.109957, 0.286285, 0.101062, 0.111366, 0.110306, 0.091943, 0.103957, 0.103519, 0.089808, 0.109863, 0.112819, 0.102156, 0.108221, 0.11066]"
CC(C)C1C=CCN1C(=O)Cn1c(=O)[nH]c2ccccc12,"[-0.3594, 0.070753, -0.358921, 0.105771, -0.149912, -0.12639, -0.016271, -0.201062, 0.48429, -0.547201, -0.134207, -0.199268, 0.619275, -0.594282, -0.435685, 0.157486, -0.194143, -0.11417, -0.116243, -0.17305, 0.100903, 0.108506, 0.103512, 0.10193, 0.061487, 0.107448, 0.101125, 0.095585, 0.059113, 0.12491, 0.124488, 0.083341, 0.074953, 0.109897, 0.118009, 0.355445, 0.126251, 0.102485, 0.103876, 0.119369]"
C[C@H]1C[C@@H](O)[C@]2(C)C(C(=O)O)=CCC[C@H]2[C@]1(C)CCc1ccoc1,"[-0.360221, 0.031877, -0.230134, 0.196098, -0.544309, 0.097157, -0.371075, -0.122116, 0.683047, -0.577068, -0.575292, -0.105011, -0.112259, -0.154835, -0.065689, 0.121513, -0.370171, -0.178192, -0.141769, 0.038768, -0.271464, 0.018413, -0.136574, -0.060079, 0.095876, 0.104072, 0.105632, 0.048298, 0.087435, 0.085112, 0.032343, 0.380665, 0.124615, 0.106453, 0.114761, 0.419332, 0.100762, 0.082353, 0.082063, 0.076797, 0.075315, 0.051498, 0.104903, 0.105702, 0.11197, 0.069328, 0.072889, 0.08435, 0.0869, 0.146428, 0.113683, 0.119849]"
COCCN1C(=O)c2ccccc2C(C(=O)NC(C)C)C12CCCC2,"[-0.12945, -0.264803, 0.032662, -0.065624, -0.217444, 0.471858, -0.565499, -0.086883, -0.085971, -0.106976, -0.074334, -0.140738, 0.089104, -0.221816, 0.548733, -0.549548, -0.444898, 0.262299, -0.390906, -0.393116, 0.230177, -0.209559, -0.119012, -0.110224, -0.221666, 0.09771, 0.080429, 0.08254, 0.065548, 0.062782, 0.085935, 0.082518, 0.111814, 0.106175, 0.10615, 0.107956, 0.097656, 0.292463, 0.055163, 0.11179, 0.111544, 0.120126, 0.110757, 0.115215, 0.116237, 0.092504, 0.079402, 0.070772, 0.073976, 0.064818, 0.073319, 0.096714, 0.091622]"
Cc1c(C)n(Cc2ccccc2)c2ncn(-c3nccs3)c(=N)c12,"[-0.339578, 0.020198, 0.111573, -0.373496, -0.070654, -0.053637, 0.076671, -0.153572, -0.096145, -0.105474, -0.089617, -0.136553, 0.227528, -0.422891, 0.210858, -0.16257, 0.24739, -0.380506, 0.043382, -0.225134, 0.061432, 0.433114, -0.707483, -0.230157, 0.107532, 0.114289, 0.107978, 0.122095, 0.117316, 0.137457, 0.09449, 0.100574, 0.106189, 0.105429, 0.104119, 0.104109, 0.105047, 0.099292, 0.118526, 0.166399, 0.304479]"
Cc1nc(S(=O)(=O)N2CCC(C)CC2)c(C#N)c(C)c1Cl,"[-0.412605, 0.298361, -0.322925, 0.039362, 1.070267, -0.538675, -0.545606, -0.297782, -0.010795, -0.178556, 0.079866, -0.363545, -0.183128, -0.009884, -0.035578, 0.286734, -0.411316, 0.150281, -0.383594, -0.012832, -0.055923, 0.141249, 0.145588, 0.140172, 0.065236, 0.074532, 0.081156, 0.087055, 0.04561, 0.102447, 0.101941, 0.103557, 0.082724, 0.089284, 0.087954, 0.063156, 0.143176, 0.139923, 0.143114]"
Clc1c(Cl)ccc(OC(OC)C2=NCCN2)c1,"[-0.102572, 0.112675, 0.061223, -0.116457, -0.109797, -0.21135, 0.287973, -0.276252, 0.277906, -0.273361, -0.126044, 0.299308, -0.483088, 0.00534, 0.002592, -0.413536, -0.258401, 0.13316, 0.123941, 0.052041, 0.08704, 0.10912, 0.08534, 0.075013, 0.074061, 0.068133, 0.064118, 0.295734, 0.156139]"
COC1C=CC23c4cc5c(cc4CN(CC2O)C3C1)OCO5,"[-0.131337, -0.281141, 0.209231, -0.173535, -0.109111, 0.016111, 0.009708, -0.24421, 0.151026, 0.150855, -0.251661, 0.019354, -0.066583, -0.256989, -0.117263, 0.190289, -0.559464, 0.090645, -0.247001, -0.259874, 0.223616, -0.257901, 0.076881, 0.099777, 0.080762, 0.034882, 0.107662, 0.099659, 0.134934, 0.137986, 0.076584, 0.08233, 0.08517, 0.081153, 0.030737, 0.37431, 0.059863, 0.089529, 0.095063, 0.07406, 0.073896]"
Cc1cc(C)c2ncn(CCC3(O)CCN(C)CC3)c(=O)c2c1,"[-0.378197, 0.166046, -0.204529, 0.100744, -0.364476, 0.157546, -0.435113, 0.201031, -0.112055, -0.019076, -0.269518, 0.366198, -0.609524, -0.256904, -0.016049, -0.207461, -0.235371, -0.013184, -0.230469, 0.483004, -0.56268, -0.125652, -0.178189, 0.12206, 0.123978, 0.124012, 0.122262, 0.118672, 0.122929, 0.118408, 0.105909, 0.088935, 0.089207, 0.098055, 0.101348, 0.393002, 0.092378, 0.09856, 0.048355, 0.077435, 0.099741, 0.077233, 0.096326, 0.047317, 0.062555, 0.0924, 0.105769, 0.117034]"
CN(C)c1nc(Br)nn1Cc1ccccc1,"[-0.218157, -0.161044, -0.216853, 0.356738, -0.507645, 0.306781, -0.062768, -0.374036, 0.080021, -0.079164, 0.071371, -0.145915, -0.09177, -0.102333, -0.088459, -0.136744, 0.109355, 0.096403, 0.096734, 0.111738, 0.095234, 0.109858, 0.097259, 0.115979, 0.110002, 0.105106, 0.104996, 0.106015, 0.111298]"
CC(=O)Oc1cn(C(C)=O)c2cccc(Cl)c12,"[-0.502054, 0.701971, -0.531549, -0.283171, 0.178032, -0.138089, -0.116118, 0.608428, -0.478141, -0.520166, 0.152, -0.194076, -0.071036, -0.18149, 0.1398, -0.113704, -0.135004, 0.159803, 0.161137, 0.167159, 0.158034, 0.160598, 0.15994, 0.159569, 0.115676, 0.114, 0.128451]"
Cc1cc(C)c(N2C(=O)C(C)(C)CS2(=O)=O)c(Cl)c1,"[-0.373568, 0.197736, -0.22649, 0.133494, -0.37128, 0.059172, -0.362561, 0.479216, -0.494632, 0.149912, -0.381107, -0.375328, -0.363768, 1.191064, -0.564624, -0.559358, 0.101616, -0.09151, -0.234318, 0.123564, 0.121611, 0.124812, 0.116811, 0.125991, 0.131172, 0.124096, 0.129776, 0.124606, 0.116207, 0.122968, 0.120955, 0.12934, 0.1665, 0.170956, 0.136969]"
Cc1cccc2c(=O)n(CCC(=O)NC(C)(C#N)CC(C)C)cnc12,"[-0.365772, 0.101678, -0.141405, -0.097151, -0.099397, -0.132488, 0.47964, -0.536185, -0.122245, -0.009799, -0.299998, 0.598181, -0.532229, -0.486763, 0.300609, -0.418553, 0.253729, -0.439487, -0.24362, 0.136932, -0.371535, -0.36439, 0.193204, -0.417519, 0.168048, 0.120483, 0.119009, 0.119605, 0.113334, 0.110871, 0.114097, 0.091516, 0.097982, 0.124124, 0.128103, 0.309516, 0.14024, 0.136026, 0.132487, 0.0971, 0.105528, 0.043718, 0.101905, 0.108074, 0.107956, 0.105133, 0.106987, 0.106399, 0.106326]"
O=C(O)C(O)c1cccc(CN2CCOCC2)c1,"[-0.534992, 0.626812, -0.551477, 0.080492, -0.528437, 0.059598, -0.134764, -0.086151, -0.156927, 0.098945, -0.079785, -0.208852, -0.067943, 0.048382, -0.309703, 0.044693, -0.077875, -0.183998, 0.429139, 0.078785, 0.37985, 0.111781, 0.103185, 0.103646, 0.053906, 0.079943, 0.066949, 0.061212, 0.074027, 0.046722, 0.064325, 0.045271, 0.066399, 0.088791, 0.108049]"
COc1cccc2c(C(F)(F)F)c(CN)sc12,"[-0.128697, -0.201821, 0.233645, -0.245253, -0.066766, -0.171759, 0.077464, -0.256076, 0.789723, -0.254483, -0.247645, -0.258675, 0.053829, 0.038702, -0.670703, 0.035517, -0.108123, 0.109406, 0.0993, 0.099031, 0.121152, 0.110853, 0.110254, 0.093477, 0.056368, 0.289228, 0.292054]"
O=C(OC(C(=O)NCc1ccco1)c1ccccn1)c1cccs1,"[-0.515354, 0.589016, -0.298732, 0.019444, 0.515965, -0.534092, -0.397826, -0.036354, 0.179983, -0.260619, -0.205706, 0.018356, -0.151255, 0.20547, -0.168679, -0.037644, -0.154648, 0.092526, -0.33494, -0.156107, -0.094933, -0.115001, -0.170115, 0.139994, 0.088039, 0.302449, 0.097843, 0.111392, 0.151363, 0.141426, 0.115581, 0.123545, 0.114091, 0.118428, 0.084348, 0.139077, 0.126661, 0.157008]"
O=C1c2c(O)c(C)c3c(oc(C)c3)c2C(O)C(OC)C1,"[-0.499234, 0.480593, -0.238128, 0.26321, -0.478892, -0.001349, -0.336596, -0.001021, 0.131127, -0.194342, 0.327194, -0.417233, -0.344739, -0.037911, 0.16372, -0.546101, 0.130008, -0.277678, -0.131422, -0.319074, 0.37744, 0.116808, 0.117749, 0.117662, 0.14233, 0.142672, 0.144156, 0.157453, 0.056964, 0.369453, 0.055216, 0.086059, 0.084056, 0.104565, 0.118957, 0.136329]"
O=C(O)C(C(=O)O)P(=S)(S)c1ccccc1,"[-0.553453, 0.712081, -0.536, -0.429843, 0.711986, -0.547598, -0.52217, 0.652871, -0.540143, -0.289537, -0.123568, -0.07167, -0.092823, -0.065852, -0.088147, -0.088018, 0.443443, 0.181388, 0.444862, 0.222804, 0.110765, 0.119335, 0.115588, 0.120086, 0.113613]"
OCc1cc(I)c(O)c(Br)n1,"[-0.533071, 0.05946, 0.213536, -0.19687, 0.001137, -0.026849, 0.214142, -0.450733, 0.128762, -0.092939, -0.354672, 0.361637, 0.085067, 0.059668, 0.136378, 0.395346]"
COc1ccccc1-c1nc2cccc(C)n2c1C(C)C#N,"[-0.13022, -0.201846, 0.222336, -0.240537, -0.064323, -0.132909, -0.088196, -0.06242, 0.13265, -0.493854, 0.299052, -0.20044, -0.072528, -0.235544, 0.239203, -0.405158, -0.066913, -0.006216, 0.022847, -0.359475, 0.294642, -0.455915, 0.106007, 0.095742, 0.100195, 0.11822, 0.104745, 0.105511, 0.109685, 0.141409, 0.115363, 0.127258, 0.145938, 0.137119, 0.131321, 0.102282, 0.122551, 0.121439, 0.120978]"
CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccco1,"[-0.366196, 0.124023, -0.289926, 0.605178, -0.524237, -0.269467, 0.530926, -0.470853, -0.369118, 0.411944, -0.446644, -0.582266, -0.230897, 0.601568, -0.522949, -0.290254, 0.12255, -0.361768, -0.031822, 0.175295, -0.226129, -0.197221, 0.008861, -0.150853, 0.118412, 0.116278, 0.116804, 0.070953, 0.067771, 0.13921, 0.139238, 0.128352, 0.12123, 0.128866, 0.12182, 0.381782, 0.116396, 0.066243, 0.061474, 0.116255, 0.115364, 0.114167, 0.097465, 0.150261, 0.142035, 0.119877]"
CCCn1nnnc1CS(=O)c1cccc(Br)c1,"[-0.33296, -0.091619, -0.061458, 0.080279, -0.160531, -0.087277, -0.321414, 0.251918, -0.3278, 0.564142, -0.5733, -0.039006, -0.10662, -0.049682, -0.121328, 0.121681, -0.116836, -0.147434, 0.103294, 0.108198, 0.107081, 0.088778, 0.073691, 0.105144, 0.098868, 0.165439, 0.170234, 0.118774, 0.118962, 0.128677, 0.132103]"
Nc1cc(C(=O)O)ccc1SSc1ccc(C(=O)O)cc1N,"[-0.638467, 0.291521, -0.220264, -0.027667, 0.647649, -0.565056, -0.541844, -0.146758, -0.090311, -0.058749, -0.092183, -0.083115, -0.071549, -0.074414, -0.158615, -0.037444, 0.651794, -0.526325, -0.535515, -0.252708, 0.303641, -0.634889, 0.335406, 0.316334, 0.13204, 0.428142, 0.114777, 0.110713, 0.113302, 0.121443, 0.407364, 0.128933, 0.317521, 0.33529]"
O=C(N[C@@]1(C(=O)O)CN[C@@H](C(=O)O)C1)c1ccccc1,"[-0.531448, 0.533766, -0.456075, 0.140555, 0.609635, -0.538821, -0.540167, -0.040204, -0.442775, 0.024294, 0.63189, -0.51545, -0.538892, -0.244825, -0.043461, -0.104152, -0.095008, -0.09013, -0.090275, -0.121395, 0.293601, 0.43352, 0.086903, 0.102386, 0.251709, 0.088366, 0.41216, 0.114168, 0.115486, 0.11813, 0.111188, 0.107285, 0.107413, 0.110624]"
Cc1c(O)c(C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2,"[-0.340877, -0.146207, 0.255851, -0.455545, -0.112504, -0.326027, 0.234038, -0.348546, 0.316112, -0.473251, 0.484236, -0.51172, -0.319316, 0.183029, -0.005725, -0.117641, -0.224246, 0.326812, -0.511818, -0.258552, -0.091588, -0.240138, 0.110989, 0.135644, 0.108009, 0.398341, 0.113378, 0.11217, 0.114376, 0.379003, 0.133148, 0.132145, 0.057282, 0.11033, 0.133432, 0.407917, 0.128514, 0.108943]"
O=C1CC(C(=O)NC2CCSc3ccccc32)=c2ccccc2=N1,"[-0.526951, 0.607237, -0.317752, 0.046132, 0.512331, -0.529053, -0.437051, 0.143042, -0.178839, -0.127968, -0.11232, 0.02778, -0.14357, -0.090949, -0.112391, -0.126431, -0.009191, -0.033469, -0.108742, -0.101337, -0.027458, -0.184509, 0.313271, -0.509371, 0.155658, 0.170361, 0.303718, 0.082476, 0.100015, 0.093548, 0.102149, 0.120742, 0.116305, 0.11029, 0.105074, 0.097944, 0.104556, 0.117616, 0.118353, 0.128756]"
N#Cc1c(N)nc(-c2ccc(Cl)cc2)c(C#N)c1C#N,"[-0.401819, 0.282355, -0.130162, 0.457225, -0.618078, -0.421599, 0.256965, 0.00251, -0.087106, -0.151962, 0.167837, -0.12609, -0.152648, -0.082806, -0.095218, 0.272196, -0.408819, 0.086773, 0.266117, -0.353025, 0.363802, 0.361514, 0.120027, 0.139762, 0.133906, 0.118343]"
O=C1OCc2c1ccc(NC(=O)C(O)CC(c1ccccc1)(C)C)c2,"[-0.526944, 0.569178, -0.300026, 0.015004, 0.083736, -0.149404, -0.039941, -0.205746, 0.28018, -0.41255, 0.499043, -0.504385, 0.147948, -0.543161, -0.259023, 0.194486, 0.06019, -0.146302, -0.09694, -0.113648, -0.097328, -0.156814, -0.381356, -0.391324, -0.251229, 0.099012, 0.098598, 0.11958, 0.134706, 0.307396, 0.075776, 0.380239, 0.098027, 0.092761, 0.103256, 0.102436, 0.102989, 0.102693, 0.10672, 0.112273, 0.108039, 0.11626, 0.112049, 0.108107, 0.10908, 0.136362]"
CC(C)n1c(CCCC(=O)O)nc2c1CCC(N)C2,"[-0.39248, 0.226595, -0.389488, -0.120887, 0.268387, -0.211944, -0.077925, -0.283408, 0.706338, -0.581026, -0.564237, -0.509989, 0.10218, 0.029603, -0.164586, -0.167646, 0.217229, -0.717244, -0.217755, 0.118999, 0.115479, 0.117244, 0.052856, 0.119022, 0.119916, 0.113786, 0.095145, 0.094397, 0.086256, 0.080614, 0.118296, 0.121048, 0.424601, 0.075759, 0.08132, 0.079698, 0.081631, 0.0137, 0.276076, 0.281313, 0.087113, 0.094016]"
[O-][N+](=O)c1oc(-c2noc(/C([n+]3c(C)ccc(C)c3)=C(\O)C)n2)cc1,"[-0.361324, 0.548896, -0.3761, 0.180569, -0.150285, 0.181972, 0.256086, -0.21908, -0.087525, 0.365058, -0.183864, 0.052077, 0.293194, -0.433574, -0.162956, -0.026505, 0.143184, -0.383448, -0.019267, 0.401736, -0.433487, -0.457162, -0.434229, -0.16101, -0.166998, 0.147633, 0.169151, 0.16438, 0.160512, 0.142076, 0.14357, 0.146484, 0.137726, 0.143819, 0.426951, 0.153797, 0.171268, 0.17116, 0.169913, 0.185601]"
C=CCC[C@@H]([C@@H](O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1,"[-0.34918, -0.015167, -0.129646, -0.14811, -0.1792, 0.198494, -0.545319, 0.024885, -0.127196, -0.095814, -0.101443, -0.086028, -0.134849, 1.053292, -0.588956, -0.598657, -0.113038, -0.069773, -0.1541, 0.184529, -0.38239, -0.155138, -0.076843, 0.13011, 0.128341, 0.087497, 0.082884, 0.077565, 0.083824, 0.075465, 0.120342, 0.050916, 0.380888, 0.109035, 0.105958, 0.102776, 0.102708, 0.105143, 0.11579, 0.117397, 0.127191, 0.123328, 0.121717, 0.119349, 0.12142]"
CC1COCC2(CCCN(Cc3ccccc3)C2)N1,"[-0.382864, 0.176094, -0.005135, -0.27599, -0.023162, 0.209953, -0.192418, -0.13396, -0.026358, -0.177609, -0.074582, 0.085129, -0.155925, -0.095689, -0.114524, -0.09761, -0.14008, -0.093972, -0.499928, 0.107196, 0.110127, 0.107982, 0.046903, 0.073042, 0.044015, 0.052667, 0.07048, 0.083389, 0.07902, 0.076576, 0.069921, 0.03299, 0.06433, 0.083766, 0.054336, 0.102178, 0.098818, 0.1001, 0.101181, 0.102686, 0.069867, 0.049493, 0.237568]"
O=C(NC1(C(F)(F)F)Oc2ccccc2O1)N1CCOCC1,"[-0.55437, 0.632562, -0.545746, 0.421076, 0.649197, -0.207317, -0.210336, -0.224564, -0.279355, 0.15907, -0.189865, -0.109368, -0.109202, -0.190778, 0.163921, -0.28069, -0.235539, -0.060963, 0.042126, -0.305328, 0.048449, -0.061781, 0.333668, 0.142716, 0.108526, 0.111122, 0.141124, 0.097617, 0.074588, 0.057094, 0.078857, 0.052183, 0.079175, 0.092806, 0.079325]"
CC(=O)N[C@H]1[C@@H](N2CCCCC[C@@H]2CO)C=C(C(=O)O)C[C@H]1N,"[-0.473407, 0.637578, -0.612919, -0.433087, 0.059118, 0.051452, -0.231811, -0.028443, -0.144083, -0.114114, -0.115255, -0.174693, 0.096486, 0.056543, -0.53566, -0.103005, -0.081105, 0.647731, -0.581656, -0.541359, -0.213887, 0.16167, -0.717516, 0.142883, 0.152885, 0.146179, 0.292164, 0.073797, 0.075245, 0.041163, 0.065507, 0.080274, 0.069252, 0.063894, 0.063786, 0.052736, 0.061131, 0.065579, 0.077768, 0.058872, 0.051798, 0.046966, 0.368617, 0.107832, 0.421563, 0.099788, 0.090826, 0.052024, 0.281136, 0.287758]"
s1c2c(nc1C1(OC(=O)C)C=CC(=O)C=C1)cccc2,"[0.005103, -0.012126, 0.178384, -0.360496, 0.13518, 0.255623, -0.338455, 0.700737, -0.519194, -0.501404, -0.101446, -0.193276, 0.484526, -0.481021, -0.199341, -0.092044, -0.153508, -0.091665, -0.092789, -0.129724, 0.156461, 0.166334, 0.167297, 0.129015, 0.137892, 0.143, 0.133287, 0.13293, 0.107182, 0.111445, 0.122096]"
Brc1c(OC)nc(OC)nc1CBr,"[-0.057949, -0.173014, 0.432103, -0.197922, -0.118944, -0.531051, 0.580101, -0.221802, -0.1284, -0.503273, 0.281546, -0.144446, -0.149863, 0.114984, 0.105353, 0.108432, 0.112768, 0.106297, 0.105173, 0.132981, 0.146924]"
CCOC1COCC1NCC(=O)Nc1ccc(Cl)c(OC)c1,"[-0.375683, 0.125186, -0.32289, 0.124422, 0.004655, -0.303278, -0.001016, 0.048543, -0.40447, -0.122955, 0.57086, -0.567445, -0.440706, 0.242175, -0.173987, -0.130837, 0.032194, -0.106472, 0.209076, -0.239839, -0.132453, -0.290524, 0.107203, 0.108901, 0.115095, 0.049726, 0.04592, 0.042017, 0.064337, 0.069885, 0.055595, 0.075529, 0.076474, 0.253588, 0.098553, 0.083921, 0.324398, 0.107588, 0.133048, 0.092348, 0.085941, 0.11166, 0.153722]"
CCNCc1cccc(OCC2CC=CCC2C)n1,"[-0.365198, 0.06704, -0.431308, -0.051036, 0.260262, -0.236956, -0.016512, -0.275827, 0.424348, -0.264319, 0.041244, -0.035254, -0.142939, -0.124726, -0.122433, -0.147683, 0.056786, -0.363845, -0.474657, 0.106606, 0.10392, 0.104898, 0.047955, 0.059835, 0.237648, 0.057499, 0.077976, 0.114009, 0.110985, 0.139241, 0.061417, 0.061784, 0.061701, 0.080064, 0.086499, 0.089377, 0.089076, 0.08313, 0.076754, 0.043538, 0.102328, 0.103346, 0.103427]"
O=C(NN1C(=O)C2(C)C(C)(C)C(C1=O)CC2)c1ccc(OC)cc1,"[-0.510698, 0.526709, -0.346544, -0.120076, 0.474348, -0.483939, 0.018887, -0.367115, 0.176091, -0.373911, -0.393432, -0.171668, 0.511367, -0.49731, -0.145437, -0.175482, -0.08892, -0.075276, -0.213344, 0.276557, -0.210516, -0.132984, -0.239331, -0.07244, 0.306922, 0.117605, 0.115418, 0.119309, 0.114109, 0.115831, 0.11803, 0.12274, 0.106096, 0.116759, 0.108272, 0.092768, 0.091706, 0.09505, 0.096685, 0.11864, 0.134238, 0.11144, 0.098256, 0.098164, 0.123248, 0.11318]"
ClC1CCC(NC(=O)N(N=O)CCCl)CC1,"[-0.24853, 0.14321, -0.175625, -0.180007, 0.182809, -0.477949, 0.602195, -0.548928, -0.063534, 0.105449, -0.289258, -0.065464, -0.05536, -0.178496, -0.179962, -0.177692, 0.076273, 0.092276, 0.09195, 0.087695, 0.093359, 0.069046, 0.293583, 0.101588, 0.110074, 0.114321, 0.111782, 0.08689, 0.093423, 0.09292, 0.091961]"
Nc1nc2c(C(=O)O)cc(N3CCCC(C(=O)O)C3)cn2n1,"[-0.688891, 0.544818, -0.578697, 0.258052, -0.139944, 0.686713, -0.541937, -0.551475, -0.167627, 0.124598, -0.192949, -0.022281, -0.143912, -0.136975, -0.129413, 0.668003, -0.565726, -0.539299, -0.037577, -0.098399, 0.187802, -0.487263, 0.363121, 0.360344, 0.421196, 0.124743, 0.074635, 0.058832, 0.091736, 0.080272, 0.083984, 0.08323, 0.109141, 0.419009, 0.060976, 0.080567, 0.140594]"
O=C(NC(n1ccnn1)C(Cl)(Cl)Cl)c1ccccc1,"[-0.530078, 0.55691, -0.47108, 0.140053, 0.071589, -0.091991, -0.071073, -0.21074, -0.124173, 0.23167, -0.107403, -0.085655, -0.083352, -0.045696, -0.09853, -0.091132, -0.085873, -0.088223, -0.104612, 0.305782, 0.123177, 0.161231, 0.145044, 0.115253, 0.11155, 0.108947, 0.110394, 0.108011]"
Clc1ccc(NC(=O)OC[C@H]2[C@H](C[N+](C)(C)C)C2)cc1,"[-0.1409, 0.135023, -0.143158, -0.185595, 0.243193, -0.468144, 0.722571, -0.566745, -0.343442, 0.070926, -0.043522, -0.075573, -0.081703, 0.252163, -0.271711, -0.266402, -0.267999, -0.276504, -0.18025, -0.137034, 0.130407, 0.129112, 0.338345, 0.076387, 0.068223, 0.103499, 0.096783, 0.115398, 0.112735, 0.147582, 0.147188, 0.148757, 0.149036, 0.146423, 0.14984, 0.146868, 0.147743, 0.14619, 0.125861, 0.133489, 0.134487, 0.130453]"
Brc1ncccc1I,"[-0.109454, 0.223535, -0.324787, 0.108911, -0.132366, -0.046458, -0.031926, -0.048173, 0.101256, 0.129423, 0.130038]"
NS(=O)(=O)c1cc(OC2CC2)cnc1I,"[-0.78401, 1.242221, -0.586111, -0.58951, -0.147705, -0.130856, 0.226209, -0.229836, 0.153769, -0.258008, -0.27537, -0.009453, -0.283759, 0.174595, -0.082792, 0.35925, 0.360162, 0.156022, 0.074249, 0.135485, 0.122204, 0.128296, 0.133072, 0.111876]"
CC(C#N)CN(C)C(=O)C1CCCC(C(=O)N(C)CC(C)C#N)C1,"[-0.35608, 0.019192, 0.302713, -0.477971, -0.062164, -0.125158, -0.229825, 0.476085, -0.548646, -0.096064, -0.140134, -0.118536, -0.141771, -0.091422, 0.481176, -0.545992, -0.152564, -0.22588, -0.056001, 0.019913, -0.355131, 0.298612, -0.47623, -0.160533, 0.12469, 0.118797, 0.120984, 0.110305, 0.089215, 0.092621, 0.121999, 0.10281, 0.099047, 0.074286, 0.070097, 0.086106, 0.071726, 0.076672, 0.087243, 0.074069, 0.076213, 0.118885, 0.10517, 0.100798, 0.094512, 0.090357, 0.110465, 0.127938, 0.119837, 0.123317, 0.086047, 0.088205]"
C=C(C)Cn1c(N)cc(=O)nc1SCc1ccccc1,"[-0.409782, 0.17744, -0.376922, -0.070895, -0.150263, 0.433075, -0.664934, -0.495615, 0.598528, -0.583068, -0.511726, 0.320593, -0.099713, -0.171246, 0.106308, -0.145282, -0.092543, -0.103694, -0.09366, -0.147096, 0.13859, 0.148308, 0.120095, 0.125085, 0.12633, 0.10164, 0.104874, 0.318662, 0.350214, 0.160781, 0.123387, 0.12102, 0.111312, 0.105483, 0.10588, 0.10593, 0.112904]"
COc1ccc2oc(C)c(C(=O)NC3(C(=O)O)CC3)c2c1,"[-0.131808, -0.215945, 0.250676, -0.238818, -0.16168, 0.168602, -0.205979, 0.331051, -0.419456, -0.273044, 0.574967, -0.552136, -0.443386, 0.144503, 0.614105, -0.549793, -0.54974, -0.251599, -0.233212, 0.012664, -0.259451, 0.095798, 0.095765, 0.107925, 0.122124, 0.137354, 0.146612, 0.146161, 0.143409, 0.295102, 0.429861, 0.137919, 0.127257, 0.134526, 0.142392, 0.127272]"
O=C(ON=C(N1N=C(c2ccccc2)C[C@@H]1OC)C)c1occc1,"[-0.500071, 0.503279, -0.160004, -0.328085, 0.365327, -0.065497, -0.269207, 0.194916, 0.024929, -0.123582, -0.098855, -0.096759, -0.094561, -0.121582, -0.28474, 0.270407, -0.279179, -0.134251, -0.432561, 0.041629, -0.127817, 0.066027, -0.199485, -0.158842, 0.106254, 0.108603, 0.105972, 0.109158, 0.110397, 0.134081, 0.128356, 0.049028, 0.102953, 0.084395, 0.086383, 0.140236, 0.148644, 0.160928, 0.121801, 0.150197, 0.161179]"
CN(C(=O)Nc1cccnc1N1CCCC1)C1C2CCOC2C1(C)C,"[-0.203392, -0.196873, 0.624839, -0.613143, -0.444424, 0.104875, -0.120231, -0.167921, 0.078732, -0.384479, 0.23942, -0.209652, -0.019274, -0.139787, -0.137209, -0.021568, 0.034515, -0.103018, -0.194865, 0.065409, -0.3382, 0.117499, 0.135516, -0.388, -0.363598, 0.106497, 0.085567, 0.111577, 0.313119, 0.11352, 0.114763, 0.083389, 0.076868, 0.058167, 0.07427, 0.072654, 0.075109, 0.073884, 0.067027, 0.06022, 0.084727, 0.074468, 0.083914, 0.089285, 0.065121, 0.055692, 0.041626, 0.107773, 0.112104, 0.110763, 0.107512, 0.117185, 0.108028]"
CN=c1c(NS(=O)(=O)c2ccccc2F)c(O)oc2ccccc12,"[-0.169351, -0.342262, 0.183168, -0.099386, -0.500719, 1.174564, -0.555963, -0.576725, -0.242564, -0.03947, -0.113192, -0.03108, -0.217053, 0.303337, -0.143555, 0.42119, -0.464606, -0.251167, 0.242216, -0.202181, -0.064271, -0.120449, -0.083779, -0.088823, 0.08338, 0.097869, 0.093679, 0.313884, 0.12406, 0.11577, 0.113806, 0.144057, 0.426424, 0.140563, 0.11135, 0.111813, 0.105465]"
O=C1[C@@H]2C3=C(C[C@](O)([C@@H]1C)C2)CC[C@H]1[C@@]3(C)CCC[C@@]1(C=O)C,"[-0.465888, 0.458898, -0.121848, -0.042807, 0.044556, -0.24642, 0.334179, -0.578894, -0.152335, -0.332202, -0.269294, -0.161386, -0.156001, -0.046824, 0.139681, -0.385724, -0.185765, -0.118487, -0.182873, 0.076264, 0.325571, -0.416191, -0.379492, 0.094519, 0.102546, 0.098419, 0.375418, 0.105743, 0.112337, 0.113002, 0.109359, 0.106619, 0.099507, 0.085963, 0.083845, 0.080058, 0.081675, 0.056689, 0.113606, 0.107344, 0.110177, 0.080532, 0.07538, 0.076798, 0.064083, 0.073599, 0.084066, 0.037994, 0.114371, 0.107408, 0.112224]"
O=C1CC[C@@H](COC(=O)[C@H]2[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]2C4)N1,"[-0.613652, 0.58575, -0.257581, -0.159685, 0.153634, 0.008264, -0.299863, 0.597616, -0.518172, -0.183762, 0.028657, -0.189282, 0.039752, -0.192049, 0.042667, -0.196462, -0.196272, 0.027968, -0.192074, -0.468267, 0.115758, 0.116704, 0.084642, 0.088422, 0.049582, 0.084277, 0.085526, 0.101577, 0.053599, 0.071733, 0.075415, 0.046177, 0.068715, 0.070367, 0.047371, 0.078502, 0.074053, 0.075164, 0.076796, 0.05478, 0.075391, 0.071468, 0.316794]"
C[N+]1=CCN=C1c1nc2c(cnn2C2CCCCC2)[nH]1,"[-0.252728, 0.132835, 0.143414, -0.080672, -0.346931, 0.219782, 0.217873, -0.417244, 0.170548, 0.082676, -0.113802, -0.231428, 0.058839, 0.110943, -0.181711, -0.119093, -0.129195, -0.118218, -0.182646, -0.265652, 0.147132, 0.15166, 0.149151, 0.17315, 0.173078, 0.173023, 0.147272, 0.070983, 0.0871, 0.083749, 0.067728, 0.076841, 0.070659, 0.074402, 0.076053, 0.068379, 0.087647, 0.082734, 0.341668]"
O=S1(=O)N=C(c2ccc(Cl)nc2)Nc2ccccc21,"[-0.603611, 1.199032, -0.604012, -0.590473, 0.435738, -0.061456, -0.033233, -0.186537, 0.312244, -0.12507, -0.378341, 0.11379, -0.382639, 0.253126, -0.188218, -0.051069, -0.107623, -0.071184, -0.210478, 0.141088, 0.160667, 0.112339, 0.340848, 0.146078, 0.124323, 0.125123, 0.129549]"
Nc1cscc1S(=O)(=O)c1ccc(Cl)cc1,"[-0.656326, 0.30591, -0.358721, 0.162663, -0.166167, -0.229096, 1.067151, -0.578277, -0.578814, -0.112212, -0.053218, -0.145852, 0.175497, -0.126685, -0.153743, -0.059276, 0.32769, 0.319064, 0.171341, 0.166024, 0.115152, 0.136412, 0.140975, 0.130509]"
CCOC(=O)C1(Cc2ccccc2-c2ccncc2)CNCCO1,"[-0.376805, 0.125329, -0.284676, 0.524588, -0.498964, 0.152707, -0.248062, 0.072763, -0.135093, -0.093893, -0.098401, -0.139898, 0.002634, 0.117768, -0.184199, 0.099869, -0.359521, 0.097363, -0.187183, -0.069803, -0.416362, -0.026351, 0.036693, -0.288432, 0.10282, 0.119808, 0.11888, 0.066066, 0.067272, 0.092235, 0.114797, 0.114198, 0.103932, 0.103698, 0.10789, 0.11552, 0.083935, 0.083491, 0.124005, 0.088732, 0.064045, 0.253103, 0.077779, 0.042634, 0.058679, 0.074412]"
CC(=O)C1=CCC23CCN(C)C(Cc4ccc(O)cc42)C3C1,"[-0.461925, 0.514173, -0.517329, -0.070307, -0.063468, -0.185862, 0.096655, -0.192501, -0.024626, -0.202407, -0.235063, 0.101365, -0.210788, 0.031298, -0.121845, -0.271872, 0.323081, -0.509718, -0.271876, 0.033805, -0.063743, -0.176496, 0.145538, 0.141778, 0.141213, 0.103167, 0.10111, 0.093202, 0.091563, 0.084202, 0.064891, 0.037635, 0.099906, 0.096948, 0.072308, 0.051211, 0.081772, 0.083442, 0.1058, 0.121427, 0.395563, 0.124696, 0.067004, 0.085261, 0.089809]"
CC(C)N(C)CC(=O)Oc1ccc(NC(=O)c2cccs2)cc1,"[-0.392345, 0.196034, -0.384068, -0.178243, -0.223571, -0.19228, 0.617118, -0.51045, -0.291414, 0.248037, -0.187618, -0.184044, 0.235661, -0.41113, 0.545929, -0.52151, -0.13963, -0.131049, -0.117034, -0.18343, 0.120622, -0.169639, -0.184019, 0.104169, 0.10821, 0.116437, 0.046702, 0.111838, 0.105007, 0.107165, 0.100497, 0.103418, 0.080178, 0.116334, 0.08823, 0.139341, 0.126814, 0.299185, 0.130605, 0.130331, 0.156296, 0.130309, 0.137008]"
C=CC(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,"[-0.25198, -0.165583, 0.46324, -0.45501, -0.092854, -0.067632, -0.191141, 0.21735, -0.221721, -0.087872, 0.663135, -0.553358, -0.537296, -0.029461, -0.042581, 0.083953, -0.071966, 0.144226, 0.138789, 0.131405, 0.125362, 0.145218, 0.114171, 0.112247, 0.429358]"
Cc1cn(-c2ccc(Br)cc2)[nH]c1=O,"[-0.333619, -0.042501, -0.080799, 0.025975, 0.148144, -0.163351, -0.117923, 0.093835, -0.144105, -0.11656, -0.166905, -0.35583, 0.483116, -0.5588, 0.124651, 0.1228, 0.123284, 0.14156, 0.124602, 0.127627, 0.12913, 0.123188, 0.312481]"
s1c(N)nnc1-c1nc(N2CCCCC2)c([N+]([O-])=O)n1C,"[0.00274, 0.362973, -0.620119, -0.336509, -0.156584, 0.045176, 0.253379, -0.485604, 0.259441, -0.139712, -0.034269, -0.147293, -0.125928, -0.149976, -0.014193, -0.065292, 0.561263, -0.435287, -0.418872, 0.027506, -0.220955, 0.372136, 0.364617, 0.083148, 0.058449, 0.079887, 0.080291, 0.067356, 0.071171, 0.07976, 0.077927, 0.081585, 0.062347, 0.113035, 0.122671, 0.123734]"
Cc1ccccc1OCC(CN)c1cc(C)n(C2CC2)c1C,"[-0.360954, 0.059874, -0.154432, -0.126796, -0.101924, -0.214841, 0.187461, -0.295473, 0.043959, -0.046207, 0.03766, -0.71121, -0.073268, -0.36005, 0.166751, -0.385981, -0.081133, 0.093462, -0.249259, -0.24751, 0.097632, -0.380929, 0.115557, 0.106206, 0.119459, 0.113272, 0.106376, 0.106565, 0.130297, 0.053972, 0.0657, 0.07855, 0.06017, 0.059858, 0.280903, 0.288439, 0.129833, 0.119982, 0.113238, 0.129875, 0.074856, 0.121795, 0.123583, 0.123668, 0.122701, 0.125283, 0.124014, 0.109016]"
Cc1nn2c3ccccc3n(C)c2c1C(=O)OCCN(C)C,"[-0.394064, 0.280516, -0.405222, 0.075105, 0.070971, -0.161857, -0.112405, -0.107547, -0.173885, 0.077306, -0.012233, -0.218996, 0.202154, -0.35633, 0.605817, -0.576035, -0.270598, 0.043566, -0.072653, -0.158356, -0.228707, -0.229324, 0.134793, 0.134873, 0.131495, 0.134035, 0.116147, 0.116127, 0.130225, 0.133945, 0.121445, 0.115977, 0.069556, 0.069072, 0.075777, 0.077387, 0.10191, 0.078561, 0.099901, 0.102967, 0.099295, 0.07929]"
CC(C)(N)c1nc2cc(S(N)(=O)=O)ccc2o1,"[-0.402631, 0.313605, -0.423558, -0.741137, 0.361662, -0.437195, 0.136664, -0.129554, -0.126963, 1.231272, -0.818174, -0.591921, -0.590751, -0.08045, -0.171013, 0.189511, -0.202784, 0.12001, 0.123615, 0.128092, 0.121168, 0.125075, 0.122592, 0.307245, 0.302514, 0.142742, 0.355024, 0.361816, 0.127689, 0.145836]"
S=C(Nc1ccc(C#N)cc1)c1c(C2CC2)onc1,"[-0.464329, 0.319356, -0.322168, 0.235755, -0.179914, -0.083195, 0.035633, 0.274431, -0.445685, -0.080739, -0.166449, -0.173668, 0.237839, -0.087932, -0.204739, -0.214799, -0.059224, -0.219264, 0.008969, 0.312911, 0.140024, 0.126997, 0.129593, 0.129729, 0.11472, 0.123247, 0.121695, 0.12236, 0.123727, 0.14512]"
Cc1ccc(C)c(C2NC(N)=Nc3nc4ccccc4n32)c1,"[-0.371922, 0.158671, -0.154145, -0.155462, 0.113106, -0.37705, -0.066036, 0.260244, -0.478473, 0.621069, -0.674886, -0.62526, 0.475328, -0.533175, 0.159673, -0.169094, -0.125021, -0.115801, -0.185047, 0.099528, -0.226365, -0.176857, 0.121672, 0.119672, 0.11555, 0.108389, 0.106153, 0.116377, 0.117416, 0.124713, 0.057943, 0.315669, 0.343866, 0.356422, 0.120465, 0.101325, 0.100413, 0.110413, 0.110515]"
COc1ccc(Cl)c2c1N(C(=O)C(C)c1c(C)noc1C)CCC2,"[-0.126276, -0.187427, 0.182169, -0.219826, -0.151525, 0.080611, -0.142932, -0.015848, 0.042719, -0.227661, 0.500801, -0.489167, -0.041226, -0.347657, -0.169815, 0.240274, -0.383262, -0.314312, -0.095523, 0.253306, -0.402572, -0.01973, -0.145422, -0.146563, 0.105536, 0.102245, 0.09378, 0.126645, 0.126399, 0.078531, 0.116371, 0.113284, 0.116272, 0.13223, 0.139056, 0.13233, 0.140237, 0.148689, 0.139642, 0.083215, 0.077354, 0.087479, 0.091379, 0.086695, 0.089494]"
O=C(O)C#Cc1cn(-c2ccccc2)nc1-c1ccccc1,"[-0.559299, 0.72363, -0.558884, -0.26112, 0.032291, -0.034371, -0.077347, 0.156668, 0.144929, -0.180495, -0.073343, -0.106451, -0.075238, -0.160807, -0.314482, 0.131853, 0.042894, -0.121735, -0.097634, -0.0944, -0.091171, -0.121024, 0.433114, 0.147115, 0.121221, 0.11127, 0.106707, 0.113831, 0.119745, 0.11104, 0.108601, 0.10609, 0.109772, 0.107027]"
CCOC(=O)C1C(C)C(C)=[N+](CCc2c[nH]c3ccccc23)C1C,"[-0.36643, 0.121538, -0.28584, 0.596183, -0.507995, -0.201123, -0.025945, -0.360327, 0.353114, -0.438575, -0.008055, -0.046992, -0.161724, -0.050282, -0.055302, -0.281648, 0.168985, -0.189853, -0.10211, -0.125805, -0.140716, -0.048211, 0.155303, -0.395939, 0.11943, 0.116616, 0.124679, 0.068684, 0.074458, 0.126684, 0.112266, 0.122738, 0.127511, 0.134496, 0.172922, 0.174492, 0.167247, 0.100344, 0.104788, 0.096225, 0.099627, 0.123096, 0.318273, 0.122796, 0.106868, 0.104618, 0.095363, 0.083317, 0.123086, 0.126481, 0.150644]"
O=C(O)c1nc(-c2cccs2)oc1C1COCCO1,"[-0.535676, 0.641456, -0.517385, -0.073409, -0.429857, 0.379329, -0.100878, -0.116515, -0.114947, -0.169649, 0.127261, -0.188201, 0.166548, 0.097246, -0.004289, -0.271973, 0.023132, 0.019535, -0.277916, 0.408774, 0.137008, 0.135255, 0.159366, 0.086893, 0.060738, 0.094178, 0.051985, 0.074881, 0.048956, 0.088154]"
Cc1cccn2c(NC(=O)N(C)C(C)CC#N)c(-c3ccccc3)nc12,"[-0.354686, 0.070617, -0.154317, -0.166648, 0.00441, -0.019216, 0.145537, -0.465784, 0.62196, -0.563948, -0.229055, -0.215384, 0.19741, -0.403611, -0.238473, 0.342328, -0.492202, 0.054222, 0.069203, -0.126444, -0.091324, -0.102581, -0.092815, -0.149456, -0.474019, 0.225041, 0.123668, 0.121852, 0.122293, 0.116888, 0.125247, 0.112518, 0.28652, 0.10726, 0.125118, 0.104458, 0.062169, 0.122101, 0.125603, 0.126508, 0.141291, 0.147739, 0.116435, 0.107394, 0.102993, 0.103707, 0.107474]"
COC(=O)C1C(C)OC(C)(C)N1C(=O)OC(C)(C)C,"[-0.122009, -0.256234, 0.557985, -0.501766, -0.067719, 0.235298, -0.404334, -0.351555, 0.49732, -0.457578, -0.455494, -0.333843, 0.704591, -0.590596, -0.354011, 0.456053, -0.422978, -0.439555, -0.436672, 0.111106, 0.103088, 0.106823, 0.106871, 0.054341, 0.124325, 0.120711, 0.124748, 0.124218, 0.129022, 0.130956, 0.131282, 0.124848, 0.127904, 0.122317, 0.121434, 0.123263, 0.128566, 0.124845, 0.124177, 0.12515, 0.12879, 0.124308]"
CC(C)n1cnnc1S(=O)CC(=O)NCc1ccc(F)cc1,"[-0.38965, 0.196641, -0.390151, -0.020433, 0.078292, -0.250913, -0.278033, 0.074596, 0.6041, -0.577893, -0.391392, 0.583997, -0.566976, -0.406306, -0.008963, 0.050036, -0.108263, -0.227262, 0.294496, -0.169447, -0.228393, -0.120972, 0.115831, 0.12144, 0.126875, 0.076473, 0.129757, 0.118868, 0.115573, 0.133909, 0.165644, 0.163932, 0.294523, 0.080797, 0.096505, 0.119172, 0.141253, 0.140099, 0.112241]"
C=CCN(C(=O)c1ccc(OCC(F)F)nc1)c1ccccc1,"[-0.321601, -0.051406, -0.029349, -0.208058, 0.492905, -0.534099, -0.112436, -0.03352, -0.243453, 0.419805, -0.247995, -0.072833, 0.437941, -0.226713, -0.228431, -0.418693, 0.095203, 0.184064, -0.164998, -0.083249, -0.113012, -0.085767, -0.177803, 0.134049, 0.139262, 0.096989, 0.086158, 0.091976, 0.112159, 0.146277, 0.106356, 0.103557, 0.043352, 0.100923, 0.124629, 0.107465, 0.105523, 0.106298, 0.118524]"
CC(O)(c1ccccc1)c1nccc2ccccc12,"[-0.429689, 0.295771, -0.566661, 0.028007, -0.132739, -0.095518, -0.104051, -0.09147, -0.122314, 0.141397, -0.359852, 0.073959, -0.20074, 0.104105, -0.145595, -0.07907, -0.095232, -0.111299, -0.011839, 0.116905, 0.129463, 0.132839, 0.360687, 0.108438, 0.101224, 0.100031, 0.102103, 0.10941, 0.087671, 0.125119, 0.11395, 0.109049, 0.111584, 0.094357]"
S(=O)(=O)(N1CC(=O)N(c2ncccn2)C(=O)C1)N(C)C,"[1.170841, -0.544861, -0.571099, -0.275138, -0.153535, 0.560476, -0.45386, -0.30813, 0.498894, -0.406988, 0.153974, -0.209661, 0.158331, -0.406313, 0.552812, -0.450173, -0.165317, -0.23521, -0.21759, -0.214634, 0.130597, 0.117339, 0.103472, 0.135694, 0.098263, 0.130805, 0.115947, 0.108891, 0.102311, 0.132742, 0.118433, 0.125291, 0.097396]"
COc1cc(=O)n2c(c1-c1nc(-c3cccnn3)no1)CCNCC2,"[-0.130517, -0.172943, 0.316581, -0.449317, 0.516261, -0.567176, -0.112149, 0.245226, -0.289801, 0.402094, -0.457792, 0.265917, 0.142094, -0.093498, -0.079217, 0.052198, -0.185669, -0.181039, -0.260022, -0.075546, -0.22214, 0.032002, -0.459968, -0.012446, -0.057104, 0.106944, 0.117388, 0.106832, 0.159237, 0.131633, 0.13314, 0.113398, 0.122006, 0.117858, 0.046015, 0.072522, 0.254188, 0.072514, 0.087753, 0.087599, 0.104945]"
S(=O)(=O)(c1ccccc1)Cc1nnc(-c2ccccc2)n1N,"[1.07398, -0.579114, -0.554036, -0.110584, -0.079535, -0.085505, -0.061283, -0.08699, -0.081987, -0.372867, 0.225708, -0.307907, -0.293999, 0.16776, 0.020035, -0.131395, -0.090697, -0.090285, -0.087979, -0.108547, 0.095674, -0.536164, 0.125132, 0.117621, 0.111163, 0.117432, 0.120595, 0.163036, 0.176966, 0.114772, 0.109604, 0.107772, 0.108413, 0.11437, 0.291753, 0.297089]"
c1ccc(CN2CCN3CCCC3C23CCCN3)cc1,"[-0.121288, -0.095298, -0.160558, 0.088491, -0.061633, -0.251569, -0.043409, -0.039139, -0.229014, -0.017925, -0.134112, -0.16297, 0.038962, 0.283468, -0.211359, -0.144232, 0.018516, -0.473108, -0.140809, -0.098286, 0.100661, 0.099594, 0.103125, 0.048122, 0.079532, 0.049134, 0.068404, 0.061106, 0.050938, 0.036583, 0.05278, 0.072128, 0.073814, 0.077246, 0.079285, 0.039666, 0.081336, 0.084349, 0.064741, 0.074216, 0.046238, 0.065521, 0.247339, 0.099799, 0.099615]"
CCC1c2cccn2CCN1S(=O)(=O)c1cn(C)cn1,"[-0.322805, -0.131677, 0.093315, 0.071436, -0.250159, -0.216784, -0.1249, 0.012631, -0.048819, -0.030233, -0.334993, 1.113326, -0.56046, -0.570233, -0.05849, -0.1041, 0.086368, -0.236159, 0.092938, -0.376982, 0.10067, 0.094931, 0.103012, 0.076714, 0.071671, 0.073731, 0.129665, 0.124134, 0.116732, 0.081463, 0.11022, 0.072978, 0.083373, 0.154112, 0.1187, 0.132352, 0.127101, 0.125219]"
Cn1cc(Cl)c(C2CCCCCN2S(=O)(=O)N2CCCC2)n1,"[-0.249579, 0.237786, -0.180543, -0.009011, -0.067961, 0.070061, 0.111149, -0.164444, -0.114353, -0.124765, -0.147456, 0.007309, -0.32981, 1.169056, -0.568733, -0.589611, -0.304727, -0.010338, -0.142414, -0.142915, -0.012622, -0.363299, 0.117358, 0.135224, 0.119071, 0.148065, 0.062767, 0.09239, 0.083479, 0.067595, 0.069796, 0.064306, 0.065247, 0.071331, 0.073337, 0.062647, 0.080581, 0.066688, 0.08913, 0.077824, 0.075884, 0.07856, 0.079404, 0.060606, 0.08593]"
CC(=O)n1c(Br)nc2c1c(=O)n(C)c(=O)n2C,"[-0.504179, 0.641063, -0.436127, -0.140944, 0.296612, -0.009726, -0.459736, 0.274213, -0.139444, 0.464667, -0.519139, -0.178018, -0.202592, 0.563629, -0.567354, -0.120819, -0.200623, 0.178701, 0.16836, 0.157997, 0.115687, 0.120856, 0.126058, 0.13338, 0.11721, 0.120268]"
CC(C)(C)CN1CC23C=CC(O2)C(C(=O)N2CCNC(=O)C2)C3C1=O,"[-0.388218, 0.244967, -0.388101, -0.385402, -0.077267, -0.176097, -0.105816, 0.265171, -0.203708, -0.160605, 0.183838, -0.339518, -0.163872, 0.490662, -0.515136, -0.184933, -0.062692, 0.005099, -0.420934, 0.554926, -0.594149, -0.159641, -0.205593, 0.49575, -0.53848, 0.106289, 0.109426, 0.111231, 0.105473, 0.112029, 0.104752, 0.107225, 0.112916, 0.111504, 0.081978, 0.078576, 0.095581, 0.101284, 0.144631, 0.140735, 0.085337, 0.097015, 0.094317, 0.091758, 0.068713, 0.0859, 0.319323, 0.114234, 0.134478, 0.115041]"
O(c1ccc(OC)cc1)[C@@H]1C=C[C@@H](CC=C)O[C@H]1CO,"[-0.269839, 0.237005, -0.220147, -0.217842, 0.230163, -0.223655, -0.131305, -0.192508, -0.185083, 0.135464, -0.169286, -0.163064, 0.21509, -0.192124, -0.018453, -0.349292, -0.33207, 0.091681, 0.063309, -0.550245, 0.125983, 0.117487, 0.093106, 0.092717, 0.107744, 0.130042, 0.130113, 0.056994, 0.113178, 0.110819, 0.043073, 0.096002, 0.100712, 0.089652, 0.130547, 0.136331, 0.058946, 0.055468, 0.078014, 0.37527]"
COc1nc(=O)c(C)cn1C1CC(O)C(CO)O1,"[-0.122122, -0.225261, 0.513666, -0.592657, 0.53842, -0.567301, -0.064031, -0.341442, -0.004, -0.168935, 0.29612, -0.289445, 0.213532, -0.566598, 0.081758, 0.043564, -0.529612, -0.325518, 0.110868, 0.110943, 0.111899, 0.113604, 0.120817, 0.120471, 0.116629, 0.057468, 0.114036, 0.136093, 0.050531, 0.378561, 0.056971, 0.062564, 0.081358, 0.367049]"
CCN1C(=O)C(CC)(CC)N(C)c2ccc(N)cc21,"[-0.355573, 0.038936, -0.154035, 0.441555, -0.538467, 0.100566, -0.139157, -0.321717, -0.140179, -0.316682, -0.171039, -0.218497, 0.056803, -0.168964, -0.254141, 0.294772, -0.687059, -0.324855, 0.116781, 0.106983, 0.116396, 0.115305, 0.08475, 0.070814, 0.084255, 0.082269, 0.104919, 0.095748, 0.108102, 0.086729, 0.082211, 0.108158, 0.105528, 0.096005, 0.110537, 0.100115, 0.088952, 0.107585, 0.119586, 0.325912, 0.316326, 0.123768]"
Cc1cc2[nH]c(C)c(CC=Cc3ccccc3)c(=O)n2n1,"[-0.38273, 0.288595, -0.43142, 0.280006, -0.35118, 0.291175, -0.402728, -0.218123, -0.124306, -0.073638, -0.172967, 0.10452, -0.151836, -0.0939, -0.112563, -0.096951, -0.151663, 0.461884, -0.510938, -0.008697, -0.374592, 0.133962, 0.128459, 0.128951, 0.16717, 0.340018, 0.13546, 0.143728, 0.134552, 0.104945, 0.087627, 0.099309, 0.107444, 0.106417, 0.10319, 0.102893, 0.104513, 0.103413]"
CC(C)(C)OC(=O)NCC1NCCc2nc[nH]c21,"[-0.439116, 0.454553, -0.438418, -0.421836, -0.371889, 0.723457, -0.619926, -0.463406, -0.012594, 0.09541, -0.460014, 0.021344, -0.189488, 0.124065, -0.470498, 0.131225, -0.285471, 0.032333, 0.131986, 0.132621, 0.11902, 0.131682, 0.126757, 0.128029, 0.126585, 0.114879, 0.127122, 0.315283, 0.091242, 0.077529, 0.037684, 0.257627, 0.03821, 0.068849, 0.087034, 0.098783, 0.101843, 0.277503]"
CNC(=O)C(C#N)Cc1cc2cc3c(cc2nc1Cl)OCO3,"[-0.158478, -0.378659, 0.533912, -0.524675, -0.128452, 0.300346, -0.446743, -0.175658, 0.011053, -0.139277, 0.035599, -0.251548, 0.167207, 0.177916, -0.279235, 0.217107, -0.403062, 0.256196, -0.120395, -0.235962, 0.225345, -0.241016, 0.099033, 0.116062, 0.102074, 0.306021, 0.140593, 0.108113, 0.112838, 0.112589, 0.147271, 0.159102, 0.079424, 0.075359]"
C=C(C)CN(C)C[C@@]1(O)CCCN2CCCC[C@H]12,"[-0.421722, 0.194382, -0.380532, -0.092879, -0.110099, -0.234849, -0.133892, 0.286325, -0.552382, -0.220074, -0.142955, -0.020682, -0.224167, -0.030256, -0.147078, -0.116927, -0.178832, 0.058902, 0.135035, 0.131675, 0.109489, 0.116354, 0.117575, 0.074263, 0.070404, 0.095423, 0.100254, 0.066092, 0.078012, 0.049088, 0.372592, 0.084539, 0.077292, 0.078449, 0.072521, 0.045567, 0.059884, 0.034808, 0.063961, 0.070965, 0.06462, 0.066088, 0.060757, 0.065275, 0.079869, 0.026869]"
N#Cc1c[nH]c2sc(I)cc2c1=O,"[-0.449618, 0.300701, -0.159677, 0.089234, -0.224694, 0.136336, 0.066002, -0.044292, 0.009796, -0.134016, -0.107267, 0.398475, -0.508354, 0.136718, 0.333836, 0.156817]"
O=C(Oc1cc2c(cc1)N(C)[C@H]1[N@+](O)(C)CC[C@@]21C)NC,"[-0.618063, 0.713326, -0.31122, 0.257157, -0.219967, -0.027272, 0.117378, -0.161381, -0.187521, -0.147484, -0.224601, 0.087435, 0.299944, -0.396846, -0.309465, -0.095069, -0.193788, 0.126809, -0.386371, -0.418864, -0.155119, 0.146853, 0.127064, 0.140066, 0.110708, 0.124734, 0.101838, 0.105144, 0.403954, 0.162708, 0.159567, 0.158194, 0.128208, 0.127908, 0.124106, 0.10601, 0.120306, 0.127984, 0.137669, 0.329708, 0.112941, 0.092512, 0.102797]"
CC(NC(=O)C(C)n1nc2ccccc2n1)c1ccco1,"[-0.385993, 0.154361, -0.440177, 0.52295, -0.538631, 0.004045, -0.368956, 0.291021, -0.359726, 0.127428, -0.148714, -0.093567, -0.097133, -0.147719, 0.120387, -0.329094, 0.151336, -0.250328, -0.197864, 0.011696, -0.155409, 0.122851, 0.117449, 0.121823, 0.090893, 0.300396, 0.109884, 0.133294, 0.130432, 0.127772, 0.123337, 0.1063, 0.108776, 0.124046, 0.155816, 0.141858, 0.115159]"
CC(C)(CO)n1c(C2CCCCN2)nc2cccnc12,"[-0.413742, 0.289351, -0.417282, 0.033585, -0.515946, -0.183163, 0.282407, 0.093453, -0.171585, -0.107402, -0.151483, 0.015066, -0.456099, -0.464224, 0.109214, -0.107109, -0.174528, 0.075629, -0.366943, 0.228719, 0.125729, 0.11854, 0.128109, 0.132891, 0.119779, 0.114132, 0.053853, 0.07604, 0.363948, 0.050999, 0.08545, 0.077969, 0.065951, 0.06876, 0.06697, 0.065555, 0.067491, 0.052736, 0.237459, 0.126807, 0.118584, 0.08433]"
N#Cc1ccc(S(=O)(=O)Nc2cnn(-c3ccccc3)n2)cc1,"[-0.410716, 0.271735, 0.0768, -0.090382, -0.057629, -0.103009, 1.186403, -0.556994, -0.559883, -0.551721, 0.333819, -0.148965, -0.255894, 0.250707, 0.137336, -0.165695, -0.079668, -0.111719, -0.07652, -0.168773, -0.393871, -0.059787, -0.09357, 0.142279, 0.136109, 0.340672, 0.156576, 0.117636, 0.11185, 0.104297, 0.111638, 0.12289, 0.140714, 0.143336]"
CC(c1nncn1C)n1ccnc1-c1sc(N(C)C)nc1Cl,"[-0.382464, 0.111759, 0.178815, -0.306389, -0.274618, 0.048374, 0.019931, -0.219019, -0.07459, -0.118388, -0.030498, -0.43232, 0.261538, -0.19966, 0.00441, 0.273256, -0.018562, -0.215081, -0.222121, -0.483258, 0.235698, -0.067785, 0.122718, 0.116627, 0.136794, 0.08371, 0.139899, 0.119281, 0.117228, 0.131367, 0.131509, 0.120132, 0.114855, 0.124321, 0.107869, 0.104451, 0.128973, 0.111236]"
CC(C)c1nc(C(N)C(C)C)n2c1sc1ccccc21,"[-0.359376, 0.093987, -0.360344, 0.100216, -0.482235, 0.218869, 0.118329, -0.68497, 0.081312, -0.365619, -0.358205, -0.087224, -0.028664, 0.002688, -0.018641, -0.120542, -0.10401, -0.089756, -0.166144, 0.148556, 0.100513, 0.105535, 0.105913, 0.065862, 0.105034, 0.101401, 0.105968, 0.05589, 0.285437, 0.284858, 0.056801, 0.104703, 0.100817, 0.110887, 0.103145, 0.102816, 0.099777, 0.124831, 0.112343, 0.111854, 0.117388]"
Nc1ccc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c12,"[-0.614797, 0.307485, -0.24229, -0.034519, -0.237972, 1.274147, -0.604044, -0.590142, -0.652111, 0.105826, -0.102394, -0.074251, -0.084869, -0.1433, 1.270381, -0.610371, -0.558364, -0.612856, -0.033913, 0.33808, 0.339038, 0.138532, 0.126345, 0.455696, 0.119595, 0.125365, 0.130378, 0.465324]"
N#CCC1c2ccccc2CCN1C(=O)Nc1cccc(Cl)c1,"[-0.475596, 0.342449, -0.223593, 0.105893, -0.013096, -0.132242, -0.100517, -0.098672, -0.152737, 0.068857, -0.193737, -0.014228, -0.2947, 0.632114, -0.544831, -0.446503, 0.278273, -0.211471, -0.054014, -0.200317, 0.178381, -0.143804, -0.280784, 0.144786, 0.133005, 0.087657, 0.106934, 0.109062, 0.104961, 0.108974, 0.095925, 0.102649, 0.08151, 0.079709, 0.302398, 0.13271, 0.114982, 0.12889, 0.140724]"
CCC(C)C(NC(N)=O)C(=O)NCc1ccc([N+]2=CCCC2)cc1,"[-0.327057, -0.106096, 0.037413, -0.363126, 0.005888, -0.472525, 0.741853, -0.742637, -0.644303, 0.518089, -0.572504, -0.412201, -0.019089, 0.090354, -0.104442, -0.157881, 0.11691, 0.070647, 0.187237, -0.186025, -0.132736, -0.045223, -0.150419, -0.104485, 0.09738, 0.101824, 0.104085, 0.072735, 0.068574, 0.048966, 0.110694, 0.113442, 0.112021, 0.076875, 0.297423, 0.353761, 0.341722, 0.298793, 0.08281, 0.08455, 0.13117, 0.132736, 0.152482, 0.140713, 0.141808, 0.106324, 0.107562, 0.114522, 0.113903, 0.134412, 0.131068]"
Fc1ccc(N2NC(=O)/C(=C/C=C/c3occc3)C2=O)cc1,"[-0.171248, 0.285517, -0.217362, -0.153701, 0.145812, -0.101102, -0.358022, 0.514605, -0.540929, -0.228206, 0.043021, -0.110398, -0.115102, 0.195163, -0.143182, 0.072517, -0.198474, -0.197898, 0.474316, -0.483329, -0.139411, -0.217107, 0.142798, 0.117499, 0.31169, 0.11255, 0.12153, 0.13398, 0.123387, 0.150581, 0.159195, 0.127409, 0.143899]"
O=C(O)Cc1sc(Br)cc1C(=O)O,"[-0.545866, 0.706277, -0.550702, -0.314625, 0.04183, 0.091946, 0.010569, -0.038967, -0.163158, -0.143699, 0.670245, -0.513239, -0.54244, 0.424994, 0.141822, 0.156532, 0.155956, 0.412524]"
O=C1c2c(cc3c(c2O)OCO3)OC(c2c(O)c(O)ccc2)C1,"[-0.499381, 0.485142, -0.338809, 0.302488, -0.368177, 0.226067, -0.019969, 0.268474, -0.458633, -0.232668, 0.218727, -0.236886, -0.246703, 0.200245, -0.065905, 0.163356, -0.46579, 0.193616, -0.500268, -0.240621, -0.103211, -0.157329, -0.321649, 0.170354, 0.384947, 0.078511, 0.078119, 0.061164, 0.397814, 0.409258, 0.127803, 0.107389, 0.109562, 0.136577, 0.136388]"
S(C(=NC#N)NCC=C)CC(=O)NC(C)(C)C,"[-0.029093, 0.374285, -0.465076, 0.441078, -0.584157, -0.335122, 0.027688, -0.063743, -0.313088, -0.275756, 0.572824, -0.563332, -0.466375, 0.410362, -0.418619, -0.413836, -0.416953, 0.310173, 0.084227, 0.085037, 0.109551, 0.144539, 0.13914, 0.161062, 0.145781, 0.27265, 0.117958, 0.121057, 0.112114, 0.114834, 0.121989, 0.112978, 0.120749, 0.117995, 0.127076]"
O=C(CCC(=O)c1cccs1)c1ccsc1,"[-0.469905, 0.465968, -0.238043, -0.241547, 0.465855, -0.468866, -0.139249, -0.09737, -0.117699, -0.161247, 0.098354, -0.060537, -0.126268, -0.187588, 0.130488, -0.193159, 0.116886, 0.11778, 0.117528, 0.116458, 0.13392, 0.132194, 0.156199, 0.133977, 0.157794, 0.158073]"
Cc1ccc(C)c(C2(C(=O)O)CCCN(C)C2=O)c1,"[-0.374113, 0.158258, -0.167466, -0.15326, 0.10664, -0.372273, 0.03356, -0.123979, 0.656433, -0.5547, -0.524243, -0.162874, -0.135073, -0.02284, -0.121585, -0.214154, 0.469395, -0.557932, -0.205942, 0.117079, 0.115125, 0.120162, 0.10702, 0.105541, 0.116743, 0.120399, 0.122202, 0.422909, 0.090577, 0.092074, 0.078946, 0.084533, 0.082927, 0.053879, 0.106122, 0.102258, 0.122938, 0.104714]"
Cn1c(C(=O)N2CCN(C3CCCC3O)CC2)cc(Cl)c1Cl,"[-0.232851, 0.043173, -0.004881, 0.44695, -0.543849, -0.164541, -0.060199, -0.053899, -0.230098, 0.035694, -0.184318, -0.112457, -0.195696, 0.230905, -0.570008, -0.063774, -0.048826, -0.263745, 0.012117, -0.086902, 0.075025, -0.066124, 0.123059, 0.107932, 0.136071, 0.077429, 0.086752, 0.065022, 0.080043, 0.03471, 0.082187, 0.070906, 0.072274, 0.063082, 0.07481, 0.085276, 0.033953, 0.364617, 0.067302, 0.08799, 0.091322, 0.073951, 0.159614]"
CCCCN(CC)C1CN2CCC(O)C2C(O)C1O,"[-0.326923, -0.069525, -0.148965, -0.029599, -0.230105, 0.025516, -0.359755, 0.036502, -0.097045, -0.215877, -0.012826, -0.218941, 0.236067, -0.589169, -0.030959, 0.140132, -0.552663, 0.145709, -0.55534, 0.095299, 0.096197, 0.097945, 0.059523, 0.06176, 0.070561, 0.070263, 0.068219, 0.038506, 0.054829, 0.053914, 0.104994, 0.099345, 0.104358, 0.07127, 0.045191, 0.075203, 0.051142, 0.056278, 0.091263, 0.092702, 0.05087, 0.38116, 0.04766, 0.043137, 0.370811, 0.043467, 0.357899]"
S(Cc1nc[nH]c1C)CCNC(=NC#N)NC,"[-0.143327, -0.17769, 0.075463, -0.407655, 0.129191, -0.31136, 0.15615, -0.382117, -0.172863, 0.039658, -0.39271, 0.53874, -0.534282, 0.447751, -0.626519, -0.390622, -0.155391, 0.107035, 0.130203, 0.106858, 0.336197, 0.132375, 0.132465, 0.122612, 0.12792, 0.103087, 0.080535, 0.067399, 0.258419, 0.307291, 0.088583, 0.114435, 0.092171]"
CC1CCc2oc(C(F)(F)F)c(CC(=O)O)c2C1,"[-0.367485, 0.083023, -0.152035, -0.197352, 0.191436, -0.15352, -0.096493, 0.755627, -0.24059, -0.266093, -0.234509, 0.025676, -0.290133, 0.703002, -0.545906, -0.566783, -0.09003, -0.168738, 0.104008, 0.105079, 0.104117, 0.049691, 0.082685, 0.079141, 0.106292, 0.097688, 0.145615, 0.140599, 0.421145, 0.086887, 0.087958]"
CCOc1ccc(-c2cc(OCC)c([N+]#N)cc2OCC)cc1,"[-0.365346, 0.116131, -0.226038, 0.291018, -0.23601, -0.079117, 0.012414, 0.076418, -0.267613, 0.266254, -0.225005, 0.122947, -0.376941, 0.025515, 0.314664, 0.028199, -0.206453, 0.197246, -0.264877, 0.117551, -0.358778, -0.078938, -0.20336, 0.119474, 0.120045, 0.120115, 0.065094, 0.064868, 0.129229, 0.111687, 0.147655, 0.078031, 0.090748, 0.13636, 0.114875, 0.129162, 0.169207, 0.060441, 0.053492, 0.121464, 0.113266, 0.119936, 0.115905, 0.139067]"
[O-][N+](=O)c1n2c(nc1N[C@H](c1ccccc1)C)cccc2,"[-0.444285, 0.568724, -0.449402, -0.093461, 0.017009, 0.324761, -0.525491, 0.333608, -0.36163, 0.179764, 0.042824, -0.137225, -0.087142, -0.106092, -0.091892, -0.145326, -0.389024, -0.210353, -0.039332, -0.179193, 0.026189, 0.284666, 0.064436, 0.106545, 0.10286, 0.105758, 0.105954, 0.11011, 0.119781, 0.120961, 0.11803, 0.149258, 0.120806, 0.132148, 0.125656]"
C=CCC1=C(c2ccccc2)Nc2ccccc2NC1=O,"[-0.349924, -0.014321, -0.137359, -0.177099, 0.175508, 0.035146, -0.116355, -0.093171, -0.101726, -0.093547, -0.137451, -0.390622, 0.136307, -0.188397, -0.102857, -0.10658, -0.185815, 0.143625, -0.418092, 0.554285, -0.57131, 0.125183, 0.133996, 0.087521, 0.087152, 0.101925, 0.103577, 0.107764, 0.105639, 0.106597, 0.11696, 0.279627, 0.122922, 0.107502, 0.107766, 0.123331, 0.322296]"
CCCCN(C)c1c(N2CCC(C(=O)OCC)CC2)c(=O)c1=O,"[-0.329037, -0.068304, -0.155207, -0.046988, 0.043317, -0.229092, 0.002195, -0.014781, -0.165527, -0.021301, -0.15852, -0.113244, 0.593263, -0.545673, -0.298789, 0.12294, -0.36736, -0.166498, -0.025542, 0.238129, -0.466379, 0.279873, -0.400313, 0.097068, 0.099245, 0.101223, 0.066621, 0.06839, 0.073187, 0.078204, 0.078956, 0.089371, 0.108997, 0.106607, 0.114773, 0.080766, 0.062, 0.09087, 0.087496, 0.094774, 0.065869, 0.064134, 0.11665, 0.115912, 0.115743, 0.085052, 0.092217, 0.063122, 0.075589]"
Cc1c(Br)c(C(=O)O)c(C)n1CC(F)(F)F,"[-0.386412, 0.125843, -0.046895, -0.079727, -0.26064, 0.674686, -0.577621, -0.541728, 0.211134, -0.40698, -0.032988, -0.237398, 0.760726, -0.239878, -0.238381, -0.251934, 0.132008, 0.130532, 0.133304, 0.417187, 0.131455, 0.151659, 0.132734, 0.150597, 0.148714]"
c1cncc(CN2CN=C(Nc3nc4ccccc4s3)NC2)c1,"[-0.144644, 0.08202, -0.348397, 0.038334, 0.037315, -0.066461, -0.258823, 0.135753, -0.581303, 0.528959, -0.409943, 0.351996, -0.454512, 0.194363, -0.170576, -0.097677, -0.113082, -0.126801, -0.022108, -0.044234, -0.464631, 0.122525, -0.085186, 0.118306, 0.085573, 0.087202, 0.063245, 0.085839, 0.068925, 0.058589, 0.329444, 0.123638, 0.106794, 0.108314, 0.119272, 0.286211, 0.061661, 0.081651, 0.112448]"
CC1(C)OC(=O)NC1C1CCC(CC(=O)O)CC1,"[-0.43099, 0.355261, -0.422885, -0.357653, 0.722177, -0.624718, -0.502538, 0.056926, -0.005998, -0.152793, -0.160374, 0.054663, -0.322684, 0.70903, -0.574655, -0.571005, -0.150798, -0.163489, 0.126022, 0.131949, 0.128672, 0.126426, 0.125882, 0.136461, 0.330876, 0.055858, 0.059512, 0.070024, 0.075681, 0.074004, 0.07316, 0.05379, 0.127879, 0.119749, 0.426935, 0.078147, 0.073357, 0.074757, 0.073384]"
CN1CCN(C2=Nc3c(Cl)cccc3Nc3nn(C)cc32)CC1,"[-0.226619, -0.177644, -0.054505, -0.042852, -0.184861, 0.358545, -0.438244, 0.088461, 0.092138, -0.125515, -0.191499, -0.079522, -0.210259, 0.162905, -0.394719, 0.304797, -0.434033, 0.2278, -0.253525, -0.085879, -0.225663, -0.047239, -0.05288, 0.098755, 0.097513, 0.073399, 0.08273, 0.049515, 0.066965, 0.079921, 0.125857, 0.110808, 0.119985, 0.296478, 0.131199, 0.122288, 0.126364, 0.135586, 0.077945, 0.070064, 0.078797, 0.046646]"
Cc1cccc(C)c1C1CCN(C(=O)OC(C)(C)C)CC1=O,"[-0.374926, 0.11054, -0.174419, -0.098695, -0.172193, 0.113595, -0.369542, -0.038128, -0.120123, -0.176687, -0.025083, -0.215573, 0.669085, -0.583122, -0.360255, 0.451318, -0.438219, -0.438463, -0.420932, -0.154546, 0.463299, -0.467407, 0.11519, 0.119879, 0.122533, 0.102691, 0.10011, 0.106446, 0.122381, 0.109626, 0.126121, 0.106291, 0.093966, 0.090381, 0.069657, 0.095177, 0.126969, 0.12753, 0.122076, 0.125151, 0.126426, 0.12148, 0.120226, 0.120911, 0.121275, 0.119883, 0.108098]"
O=C(N(CC)CC)[C@]1(c2ccccc2)[C@H](Cn2c(C)ncc2)C1,"[-0.54833, 0.459995, -0.177649, 0.034526, -0.356962, 0.024902, -0.356027, -0.038474, 0.068302, -0.151386, -0.089357, -0.109921, -0.08773, -0.141915, -0.049611, -0.03906, -0.03016, 0.328101, -0.415239, -0.482693, -0.05853, -0.150607, -0.277996, 0.071821, 0.070673, 0.111779, 0.103177, 0.113839, 0.070815, 0.062207, 0.109191, 0.115729, 0.10737, 0.10709, 0.103227, 0.102258, 0.102328, 0.11453, 0.095945, 0.094492, 0.088698, 0.129856, 0.133765, 0.146775, 0.11251, 0.126777, 0.124748, 0.126225]"
O=C(OC)C1=C2[C@@](C)(C(=O)CC2)[C@@H](OC(=O)C)C=CC1,"[-0.552587, 0.589943, -0.257905, -0.128177, -0.130898, 0.063376, -0.017601, -0.369222, 0.486587, -0.471448, -0.264432, -0.165022, 0.193384, -0.329015, 0.704912, -0.581008, -0.500021, -0.198692, -0.087276, -0.135964, 0.116749, 0.105956, 0.106038, 0.123585, 0.124481, 0.127887, 0.128983, 0.137365, 0.099593, 0.102152, 0.067309, 0.152649, 0.163066, 0.165821, 0.119742, 0.10959, 0.102535, 0.097566]"
S1C(N(c2cc(C)c(C)cc2)C(=O)NC)=NCC1C,"[-0.179518, 0.327623, -0.302704, 0.179212, -0.239551, 0.112135, -0.364839, 0.096405, -0.369377, -0.145871, -0.184539, 0.643261, -0.584801, -0.394345, -0.152262, -0.402193, 0.000703, 0.076865, -0.366237, 0.122168, 0.118673, 0.117382, 0.121581, 0.119513, 0.116802, 0.117468, 0.108824, 0.125561, 0.289996, 0.09286, 0.09727, 0.116608, 0.087796, 0.083861, 0.069999, 0.115129, 0.1134, 0.115141]"
CSc1cncc(OC2CC2)c1C(=O)N(C)C,"[-0.34672, -0.053547, 0.011919, 0.016852, -0.292775, -0.059077, 0.199829, -0.229069, 0.161103, -0.271766, -0.260469, -0.146133, 0.482022, -0.539742, -0.080608, -0.229291, -0.219393, 0.151079, 0.148193, 0.127458, 0.093979, 0.105402, 0.069269, 0.127871, 0.132167, 0.11797, 0.134846, 0.107432, 0.100428, 0.116071, 0.10361, 0.11652, 0.104571]"
COC(=O)CSc1nc2sccn2c1CN,"[-0.128084, -0.261501, 0.638174, -0.517868, -0.296508, -0.060684, 0.060405, -0.453026, 0.20727, 0.060848, -0.238099, -0.015801, -0.008219, 0.003455, 0.042014, -0.662002, 0.103844, 0.102939, 0.112199, 0.153478, 0.152955, 0.171227, 0.12973, 0.071246, 0.062992, 0.28567, 0.283347]"
Nc1cccnc1NCCCNC(=O)C1CCCO1,"[-0.656941, 0.159154, -0.17318, -0.171775, 0.048127, -0.403781, 0.269042, -0.417256, 0.028133, -0.180708, 0.03969, -0.414866, 0.49061, -0.574442, 0.087075, -0.175498, -0.152796, 0.075453, -0.320413, 0.32462, 0.300283, 0.118439, 0.111648, 0.078347, 0.268448, 0.069918, 0.055225, 0.079174, 0.083846, 0.065947, 0.081025, 0.292148, 0.074308, 0.09417, 0.084941, 0.080211, 0.084257, 0.056254, 0.041164]"
N#Cc1ccc2cnn(-c3cncc(-n4ccc(CC(=O)O)c4)n3)c2c1,"[-0.441572, 0.27811, 0.067036, -0.131005, -0.09631, -0.004104, -0.021758, -0.23661, 0.031062, 0.279948, -0.053437, -0.234351, -0.041548, 0.29946, 0.004448, -0.066528, -0.239459, 0.074897, -0.300822, 0.71336, -0.573354, -0.565498, -0.155697, -0.381032, 0.112831, -0.183164, 0.126339, 0.13101, 0.137265, 0.117504, 0.119937, 0.127073, 0.140939, 0.133281, 0.140055, 0.423373, 0.129116, 0.139205]"
O=c1[nH]cc(Br)nc1Nc1ccccc1,"[-0.564055, 0.435304, -0.276498, -0.074947, 0.155551, -0.126701, -0.374192, 0.271987, -0.342135, 0.24344, -0.207904, -0.079681, -0.124984, -0.08005, -0.193299, 0.343782, 0.134084, 0.30714, 0.123324, 0.106307, 0.103191, 0.109494, 0.110842]"
CCCc1[nH]c2nc(C(F)(F)F)nn2c(=O)c1Cl,"[-0.323442, -0.068007, -0.207287, 0.249409, -0.332431, 0.433824, -0.478014, 0.127991, 0.751611, -0.240265, -0.239792, -0.228008, -0.264986, -0.018255, 0.468204, -0.462713, -0.157424, -0.045304, 0.102968, 0.107358, 0.106481, 0.075863, 0.069897, 0.112904, 0.108864, 0.350552]"
CCOC(=O)C1C(c2ccoc2)n2ncnc2NC1(O)C(F)(F)F,"[-0.362072, 0.12694, -0.265705, 0.590692, -0.519203, -0.277606, 0.112724, -0.040668, -0.247152, 0.031835, -0.120519, -0.001027, 0.012646, -0.351048, 0.159309, -0.520033, 0.428322, -0.46516, 0.293462, -0.56077, 0.65808, -0.230208, -0.21949, -0.218278, 0.12026, 0.120332, 0.117808, 0.070786, 0.078345, 0.136375, 0.086882, 0.158027, 0.119139, 0.132667, 0.121972, 0.330441, 0.391895]"
N#Cc1c(N)nc2c(c1-c1ccc(C3CCCCO3)o1)CNCC2,"[-0.466516, 0.294615, -0.172919, 0.438628, -0.659599, -0.485531, 0.273914, -0.090316, 0.026965, 0.157043, -0.207954, -0.235848, 0.170284, 0.138651, -0.192838, -0.113826, -0.165557, 0.075792, -0.310852, -0.161908, 0.004023, -0.432722, 0.021381, -0.224171, 0.346152, 0.348401, 0.147702, 0.151656, 0.06482, 0.084888, 0.094982, 0.071314, 0.076121, 0.073005, 0.072121, 0.033845, 0.063891, 0.06861, 0.047099, 0.253212, 0.041199, 0.070756, 0.104541, 0.104947]"
N=[N+]=C1C(c2ccc(C(=N)N)cc2)=Nc2cc(C(=N)N)ccc21,"[-0.110346, 0.277647, 0.10467, 0.215169, 0.005992, -0.116789, -0.108281, 0.013096, 0.515604, -0.814969, -0.703688, -0.114433, -0.093298, -0.312085, 0.191859, -0.16244, 0.037117, 0.509276, -0.794508, -0.69286, -0.121438, -0.047425, -0.048449, 0.386364, 0.126728, 0.128214, 0.325806, 0.356847, 0.347493, 0.127049, 0.126694, 0.150331, 0.320568, 0.352018, 0.348651, 0.134911, 0.138905]"
S(=O)(=O)(c1ccc(OC)cc1)[C@@](C(=O)NO)(CC=C(C)C)C,"[1.011348, -0.560041, -0.577196, -0.141671, -0.037283, -0.228865, 0.29099, -0.197743, -0.13732, -0.202905, -0.052017, -0.052396, 0.496888, -0.510713, -0.243829, -0.403794, -0.157796, -0.200595, 0.18925, -0.37869, -0.369408, -0.381149, 0.129926, 0.132259, 0.102355, 0.117812, 0.103551, 0.139765, 0.127052, 0.300677, 0.350675, 0.10255, 0.076713, 0.098026, 0.113218, 0.112164, 0.11213, 0.115765, 0.114494, 0.11123, 0.124454, 0.121399, 0.13872]"
ClCC(CNCc1ccccc1)c1ccccc1,"[-0.207469, -0.052946, -0.054779, -0.011386, -0.41932, -0.029062, 0.086455, -0.140673, -0.094234, -0.10041, -0.082831, -0.146542, 0.074561, -0.136511, -0.091533, -0.116286, -0.09789, -0.153447, 0.102871, 0.101221, 0.066938, 0.071252, 0.052422, 0.247595, 0.07459, 0.049129, 0.108922, 0.103007, 0.101115, 0.100449, 0.101187, 0.091699, 0.099203, 0.099989, 0.100055, 0.102656]"
O=C(O)C1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3,"[-0.558977, 0.642823, -0.537618, -0.07811, 0.042366, -0.099762, -0.233061, 0.302131, -0.170786, -0.230694, -0.098239, 0.006025, -0.189257, 0.043308, -0.191915, 0.04091, -0.191621, -0.191147, 0.002306, -0.187253, 0.420782, 0.112465, 0.140767, 0.141644, 0.110735, 0.055664, 0.070978, 0.078319, 0.047737, 0.068966, 0.069508, 0.047669, 0.077638, 0.078715, 0.072666, 0.079575, 0.056661, 0.07023, 0.077849]"
CCN(C(=O)CN1CCCCC1)C1(C)C(=O)c2ccccc2C1=O,"[-0.352606, 0.016859, -0.231364, 0.508141, -0.502349, -0.175133, -0.195647, -0.035871, -0.15422, -0.116618, -0.155356, -0.036926, 0.063469, -0.378831, 0.374733, -0.412998, -0.052476, -0.071947, -0.063154, -0.064766, -0.07529, -0.050422, 0.364337, -0.42051, 0.118149, 0.103396, 0.118796, 0.078404, 0.076576, 0.078267, 0.101662, 0.062076, 0.06639, 0.0694, 0.073006, 0.064022, 0.062588, 0.075355, 0.069433, 0.06248, 0.073588, 0.119088, 0.135678, 0.136885, 0.12007, 0.115935, 0.113817, 0.123878]"
CN(C)CCCC(O)(c1ccc(F)cc1)c1ccc(C#N)cc1CO,"[-0.22991, -0.142222, -0.226216, -0.020446, -0.152476, -0.234679, 0.276059, -0.545059, -0.024769, -0.09108, -0.230071, 0.300479, -0.168691, -0.228822, -0.088024, 0.003932, -0.122081, -0.107699, 0.047705, 0.278053, -0.455241, -0.163819, 0.046713, 0.08767, -0.54672, 0.072944, 0.096024, 0.09731, 0.071579, 0.10145, 0.096206, 0.045577, 0.073056, 0.067351, 0.075815, 0.099957, 0.091721, 0.379587, 0.116233, 0.143552, 0.139138, 0.108268, 0.106343, 0.121855, 0.118529, 0.069144, 0.076129, 0.369644]"
C#CCOC(=O)c1c(S(N)(=O)=O)c(C)nn1C,"[-0.337619, -0.012848, 0.095244, -0.263932, 0.566256, -0.495341, -0.033023, -0.300942, 1.270508, -0.82553, -0.574833, -0.608275, 0.269507, -0.397481, -0.341996, 0.235131, -0.261596, 0.251701, 0.112246, 0.10919, 0.352389, 0.361971, 0.138745, 0.142649, 0.138534, 0.141612, 0.13072, 0.137012]"
Oc1ccc(Cl)cc1NCc1cccc(F)c1O,"[-0.49245, 0.212283, -0.225184, -0.19224, 0.150022, -0.157299, -0.280409, 0.150478, -0.368715, 0.008601, -0.016298, -0.148247, -0.103136, -0.215614, 0.158349, -0.147355, 0.153794, -0.463261, 0.401556, 0.131174, 0.128187, 0.128994, 0.265361, 0.073179, 0.080079, 0.114041, 0.111523, 0.141592, 0.400996]"
CN1CCCC1C1CCCN1C(=O)c1cn(C)nc1C1CCCCC1,"[-0.227447, -0.194216, -0.026969, -0.140496, -0.181404, 0.07241, 0.080566, -0.177541, -0.132023, -0.013849, -0.210686, 0.500356, -0.550585, -0.208165, -0.112706, 0.217564, -0.252895, -0.368882, 0.147836, -0.005367, -0.144109, -0.117167, -0.123019, -0.114626, -0.15146, 0.093091, 0.091695, 0.0766, 0.069147, 0.050284, 0.065861, 0.074896, 0.0678, 0.084125, 0.053329, 0.066508, 0.077903, 0.077298, 0.071476, 0.078951, 0.053107, 0.066589, 0.135521, 0.11748, 0.118367, 0.133616, 0.063997, 0.067736, 0.066622, 0.06245, 0.059179, 0.05949, 0.056755, 0.062838, 0.062453, 0.077812, 0.071902]"
CC(=O)Nc1ccc(OC(O)C(Cl)(Cl)Cl)cc1,"[-0.471746, 0.644199, -0.604236, -0.434791, 0.217917, -0.174079, -0.211296, 0.255096, -0.308029, 0.317214, -0.541947, 0.222345, -0.096247, -0.107162, -0.108392, -0.181928, -0.18013, 0.152931, 0.153754, 0.15441, 0.314625, 0.123723, 0.136349, 0.076902, 0.404345, 0.135818, 0.110355]"
O=c1n([C@H]2OC[C@H](NC(=O)C)C=C2)cc(C)c(=O)[nH]1,"[-0.61323, 0.65387, -0.204708, 0.292151, -0.31611, 0.00577, 0.128905, -0.45186, 0.646007, -0.652326, -0.484914, -0.122271, -0.210803, 0.03646, -0.080121, -0.343332, 0.548857, -0.574373, -0.482577, 0.071718, 0.089137, 0.07635, 0.081195, 0.311709, 0.158398, 0.154273, 0.154789, 0.126561, 0.140723, 0.125008, 0.130421, 0.120892, 0.119121, 0.364311]"
CC(C)(C)c1cc(C=C(CN)CN)cc(C(C)(C)C)c1O,"[-0.386235, 0.258013, -0.386818, -0.388867, -0.048003, -0.194118, 0.091452, -0.197275, 0.032371, 0.039906, -0.688914, 0.031069, -0.67823, -0.189562, -0.079941, 0.240226, -0.386357, -0.377808, -0.389183, 0.22033, -0.462587, 0.106118, 0.110562, 0.107997, 0.110077, 0.102994, 0.103838, 0.102803, 0.110867, 0.10341, 0.099334, 0.101229, 0.037423, 0.057612, 0.269882, 0.284567, 0.064218, 0.059208, 0.262438, 0.278833, 0.100341, 0.120377, 0.097859, 0.115665, 0.110972, 0.112423, 0.112107, 0.114847, 0.119821, 0.099274, 0.363435]"
CC12CN3CC(c4ccccc4)(CN(C1)C3c1ccco1)C2=O,"[-0.374153, 0.03738, -0.078487, -0.241272, -0.079139, -0.049568, 0.066807, -0.151859, -0.098849, -0.109564, -0.095185, -0.134737, -0.078317, -0.243523, -0.075836, 0.126168, 0.152369, -0.232605, -0.202449, 0.013673, -0.146717, 0.396667, -0.445134, 0.115235, 0.115404, 0.116848, 0.084933, 0.091805, 0.089689, 0.088922, 0.104245, 0.102419, 0.103192, 0.103319, 0.104992, 0.08672, 0.08961, 0.088434, 0.078376, 0.074427, 0.148157, 0.142086, 0.115516]"
Cc1cnc(C)c(O)c1CNC(Cc1ccc(O)c(O)c1)C(=O)O,"[-0.367169, 0.078442, -0.013507, -0.373348, 0.172868, -0.401693, 0.165314, -0.445387, -0.047982, -0.001491, -0.438904, 0.023241, -0.215487, 0.103441, -0.159762, -0.227421, 0.181735, -0.502503, 0.214108, -0.479402, -0.273322, 0.647213, -0.560767, -0.55069, 0.119684, 0.124091, 0.121428, 0.084087, 0.143128, 0.122183, 0.119829, 0.392444, 0.07621, 0.054063, 0.244961, 0.087209, 0.097103, 0.099927, 0.106269, 0.121977, 0.407469, 0.394554, 0.137387, 0.418472]"
CCOC(=O)C(O)c1nc2ccccc2n1-c1ccccc1,"[-0.366922, 0.126691, -0.283436, 0.555475, -0.513237, 0.046861, -0.517883, 0.252255, -0.46416, 0.15255, -0.158046, -0.114473, -0.102715, -0.179309, 0.096404, -0.120786, 0.177398, -0.171757, -0.077425, -0.108644, -0.075767, -0.168037, 0.118697, 0.118156, 0.116268, 0.069344, 0.069066, 0.102507, 0.383796, 0.123628, 0.105254, 0.108054, 0.117683, 0.126463, 0.109478, 0.109251, 0.111076, 0.126244]"
Cc1nn(-c2ccccc2)c2c1C(NS(C)(=O)=O)CC(C)(C)C2,"[-0.380314, 0.218976, -0.391624, 0.0786, 0.158535, -0.163165, -0.080274, -0.110269, -0.081864, -0.173846, 0.109741, -0.203476, 0.192374, -0.58882, 1.271745, -0.533535, -0.619131, -0.607841, -0.245456, 0.239734, -0.386141, -0.384912, -0.238033, 0.131608, 0.123633, 0.132035, 0.121846, 0.111347, 0.104514, 0.108453, 0.119253, 0.059935, 0.316852, 0.183764, 0.185895, 0.190695, 0.086375, 0.088871, 0.108864, 0.106345, 0.110033, 0.107782, 0.112374, 0.111695, 0.100235, 0.096591]"
CC(C)C(C)N1C(=O)c2ccccc2S1(=O)=O,"[-0.358566, 0.066803, -0.362553, 0.181941, -0.390956, -0.366604, 0.491427, -0.484581, -0.048465, -0.074669, -0.063381, -0.07248, -0.060594, -0.118102, 1.139877, -0.546892, -0.547151, 0.106822, 0.104976, 0.10698, 0.054584, 0.110733, 0.102949, 0.104671, 0.054493, 0.125559, 0.123785, 0.123211, 0.129649, 0.116398, 0.121889, 0.128246]"
CCOC(=O)N1[C@@H](c2ccco2)[C@@H](C(=O)O)C[C@]12CCCCNC2=O,"[-0.37896, 0.138013, -0.315155, 0.682823, -0.581751, -0.301709, 0.064824, 0.154596, -0.222135, -0.207588, 0.025563, -0.138702, -0.13207, 0.667843, -0.564413, -0.531273, -0.203044, 0.146057, -0.20395, -0.122113, -0.153169, 0.034969, -0.400181, 0.477228, -0.560971, 0.111166, 0.12427, 0.118531, 0.063249, 0.059518, 0.087712, 0.15047, 0.140093, 0.107726, 0.119068, 0.420846, 0.10247, 0.102456, 0.085572, 0.0945, 0.075233, 0.06919, 0.080024, 0.07922, 0.059066, 0.074727, 0.30016]"
[O-][N+]1=C(C)c2c(cc(OC)c(OC)c2)NC1c1ccccc1,"[-0.513339, 0.225483, 0.141217, -0.379051, -0.101921, 0.212347, -0.328563, 0.180472, -0.192103, -0.127906, 0.110584, -0.192815, -0.131428, -0.24268, -0.430305, 0.169107, 0.030171, -0.122769, -0.092577, -0.100061, -0.088968, -0.135793, 0.134297, 0.130952, 0.131604, 0.144877, 0.09524, 0.09627, 0.090296, 0.094564, 0.096362, 0.107759, 0.113157, 0.300498, 0.046971, 0.106858, 0.105741, 0.104235, 0.10243, 0.108782]"
CC1Cc2ccc3c(c2S1)S(=O)(=O)N=C3O,"[-0.369228, 0.106044, -0.198514, 0.098112, -0.11888, -0.107508, -0.066915, -0.164569, 0.032205, -0.076182, 1.174978, -0.552264, -0.552108, -0.568833, 0.502603, -0.438593, 0.113739, 0.120801, 0.120252, 0.071188, 0.110291, 0.109823, 0.126958, 0.115406, 0.411194]"
Clc1cc2c([nH]c(C(=O)N)c2[S+](O)c2ccccc2)cc1,"[-0.110656, 0.158521, -0.191489, 0.026708, 0.173746, -0.262247, 0.097952, 0.562153, -0.541104, -0.665769, -0.249372, 0.655125, -0.503886, -0.046966, -0.098368, -0.06745, -0.053682, -0.072756, -0.088744, -0.144879, -0.134457, 0.129708, 0.352959, 0.369367, 0.353841, 0.447811, 0.117847, 0.123639, 0.122169, 0.127273, 0.13276, 0.140498, 0.139747]"
ClC(Cl)C(=O)NC(C(F)c1ccc([N+]([O-])=O)cc1)CO,"[-0.117104, 0.045913, -0.116541, 0.512811, -0.514867, -0.443784, 0.057901, 0.144, -0.17785, 0.043355, -0.112573, -0.103374, 0.049372, 0.585791, -0.391741, -0.393164, -0.102348, -0.123456, 0.064378, -0.521336, 0.139083, 0.298124, 0.077802, 0.059956, 0.13017, 0.135049, 0.133851, 0.123429, 0.076738, 0.061968, 0.378449]"
O=c1nc(SCCCO)[nH]nc1-c1ccccc1,"[-0.493653, 0.50842, -0.482348, 0.342108, -0.08659, -0.115155, -0.177719, 0.126482, -0.55526, -0.185784, -0.160133, 0.051767, 0.039664, -0.12242, -0.097663, -0.086448, -0.097226, -0.112684, 0.121239, 0.10767, 0.087614, 0.088448, 0.061614, 0.038794, 0.336135, 0.324687, 0.103393, 0.107756, 0.105079, 0.108631, 0.113581]"
c1ccc(-n2nncc2-c2nc(C3CC3)n[nH]2)cc1,"[-0.099539, -0.072906, -0.160109, 0.144005, 0.102733, -0.121731, -0.217184, -0.092288, 0.011322, 0.272261, -0.478451, 0.324138, -0.076534, -0.220382, -0.218359, -0.323326, -0.159771, -0.156463, -0.076378, 0.108066, 0.113091, 0.121472, 0.150995, 0.104159, 0.114595, 0.115993, 0.120103, 0.114863, 0.325001, 0.11813, 0.112494]"
CN(C)c1ncc(Br)c2cc(F)c(F)c(F)c12,"[-0.220769, -0.119442, -0.218667, 0.314961, -0.371499, 0.042323, -0.009488, -0.103269, 0.103382, -0.27328, 0.236062, -0.117901, 0.056582, -0.099211, 0.179931, -0.106239, -0.156533, 0.087329, 0.10908, 0.109257, 0.100487, 0.108832, 0.100096, 0.104456, 0.143519]"
Clc1cc([N+]([O-])=O)c(C(=O)C2C(=O)C(C)CCC2=O)cc1,"[-0.112987, 0.166602, -0.173702, 0.060444, 0.57542, -0.350608, -0.367514, -0.04262, 0.470047, -0.440995, -0.354101, 0.478903, -0.439385, -0.054034, -0.343595, -0.151661, -0.272125, 0.512724, -0.445537, -0.079146, -0.115546, 0.152174, 0.1722, 0.095224, 0.120113, 0.115177, 0.113803, 0.084518, 0.097792, 0.13305, 0.129249, 0.128624, 0.137494]"
CC(C)(C)OC(=O)N1CCC2(CC1)CC(N)c1cccc(Cl)c12,"[-0.437298, 0.456775, -0.421608, -0.43665, -0.360704, 0.664883, -0.598722, -0.23295, -0.006614, -0.20438, 0.144024, -0.207024, -0.012006, -0.234238, 0.187656, -0.712911, 0.028535, -0.148031, -0.082051, -0.170323, 0.107401, -0.110186, -0.055798, 0.121754, 0.124281, 0.128386, 0.120562, 0.119474, 0.119938, 0.122182, 0.119482, 0.127869, 0.064365, 0.066817, 0.073415, 0.097925, 0.085099, 0.089203, 0.059793, 0.085937, 0.092237, 0.08667, 0.021947, 0.286588, 0.283378, 0.109087, 0.109899, 0.125928]"
NCc1cccc(Br)c1I,"[-0.66462, 0.024047, 0.0578, -0.143446, -0.068706, -0.137096, 0.087735, -0.113519, -0.044545, -0.056566, 0.28386, 0.2703, 0.077689, 0.068606, 0.115051, 0.115701, 0.127708]"
CNCc1nc2cccnc2n1-c1ncccc1CN,"[-0.180563, -0.372677, -0.079903, 0.325581, -0.460987, 0.110324, -0.103478, -0.174696, 0.083152, -0.373629, 0.232076, -0.180563, 0.273321, -0.373165, 0.095434, -0.152665, -0.068032, -0.017475, 0.044206, -0.670857, 0.094067, 0.068641, 0.093814, 0.241476, 0.094784, 0.096303, 0.128132, 0.120252, 0.087238, 0.09136, 0.122862, 0.110043, 0.051023, 0.07645, 0.282052, 0.286099]"
C=CC[C@@]1(CO)CCCN(Cc2snnc2C)C1,"[-0.345766, -0.012399, -0.19231, 0.086982, 0.059777, -0.534112, -0.171412, -0.134567, -0.025856, -0.173246, -0.044903, -0.054653, 0.11422, -0.198211, -0.167664, 0.169687, -0.377805, -0.085949, 0.129998, 0.13526, 0.086212, 0.086959, 0.078656, 0.046071, 0.071683, 0.360836, 0.074262, 0.074256, 0.07578, 0.069464, 0.040009, 0.06593, 0.10264, 0.076784, 0.129602, 0.135352, 0.12615, 0.052475, 0.06981]"
COC(=O)c1c(F)cccc1I,"[-0.119805, -0.24811, 0.592898, -0.51046, -0.205925, 0.299903, -0.143426, -0.220471, -0.030298, -0.144376, 0.067945, -0.056744, 0.109822, 0.10868, 0.111972, 0.146667, 0.117522, 0.124207]"
O=c1c2ccccc2nnn1CNCc1ccco1,"[-0.50899, 0.457598, -0.101374, -0.076695, -0.083923, -0.060775, -0.138837, 0.171192, -0.244532, -0.047498, -0.041792, 0.08918, -0.419738, -0.064762, 0.187128, -0.256752, -0.205622, 0.013927, -0.167881, 0.119484, 0.116086, 0.116147, 0.127934, 0.074779, 0.089798, 0.264581, 0.097113, 0.092503, 0.1494, 0.140275, 0.112045]"
S=C(NCc1c(OC)cccc1)c1nc2c(cncc2)cc1,"[-0.469162, 0.24001, -0.261101, -0.006688, -0.049677, 0.218967, -0.197464, -0.132369, -0.243332, -0.063403, -0.139314, -0.118609, 0.211815, -0.380766, 0.235827, -0.01748, 0.073762, -0.339436, 0.088149, -0.210432, -0.056227, -0.155169, 0.28216, 0.084044, 0.083678, 0.097253, 0.111528, 0.098625, 0.120863, 0.104837, 0.106682, 0.115641, 0.092887, 0.093156, 0.134663, 0.122641, 0.123441]"
O=C(O)c1cc2c(C(F)(F)F)n[nH]c2c2ccccc12,"[-0.516978, 0.654701, -0.540967, -0.131732, -0.108111, -0.025385, -0.089771, 0.767705, -0.249157, -0.241482, -0.248392, -0.212196, -0.125435, 0.114997, 0.004193, -0.128067, -0.083732, -0.080933, -0.141629, 0.055289, 0.419806, 0.132329, 0.321752, 0.112049, 0.114011, 0.114835, 0.112301]"
COC(=O)C1CC2c3ccc(O)cc3N(C(C)=O)C2N1C(=O)OC,"[-0.126894, -0.252314, 0.563063, -0.511997, 0.000833, -0.18293, -0.058361, -0.040324, -0.099952, -0.28396, 0.338186, -0.501504, -0.30062, 0.157045, -0.24918, 0.597851, -0.473021, -0.53219, 0.20338, -0.29049, 0.68242, -0.568731, -0.277544, -0.117782, 0.103837, 0.111257, 0.108379, 0.092244, 0.105745, 0.108848, 0.095468, 0.117872, 0.125674, 0.400682, 0.143336, 0.151987, 0.14943, 0.144768, 0.050658, 0.106729, 0.107744, 0.100353]"
CCC(C(=O)Nc1ccccc1N)n1ccc(=O)cc1,"[-0.323142, -0.119315, -0.019116, 0.51144, -0.547528, -0.420255, 0.087437, -0.149447, -0.123884, -0.077319, -0.214944, 0.213373, -0.64503, -0.027897, 0.033739, -0.288294, 0.452868, -0.580645, -0.288724, 0.043472, 0.102164, 0.111662, 0.104786, 0.086123, 0.093388, 0.080981, 0.315382, 0.115662, 0.108971, 0.107459, 0.119693, 0.309705, 0.323296, 0.118569, 0.140019, 0.138745, 0.106606]"
C=CCCc1nc(C(=O)O)c(-c2ccccc2)s1,"[-0.357598, -0.01979, -0.117746, -0.186922, 0.219587, -0.374941, 0.015708, 0.666697, -0.532183, -0.533941, -0.041523, 0.068449, -0.133461, -0.087849, -0.096679, -0.093829, -0.127266, 0.017065, 0.136626, 0.133197, 0.090525, 0.090867, 0.080944, 0.105655, 0.115767, 0.419026, 0.108727, 0.105941, 0.107016, 0.108595, 0.113334]"
O=C(OC(C(COC(=O)C(C)C)(C)C)C(C)C)C(C)C,"[-0.539757, 0.59448, -0.308115, 0.109821, 0.146437, 0.014397, -0.264502, 0.587165, -0.551747, -0.012745, -0.352526, -0.350868, -0.378741, -0.384502, 0.067973, -0.362082, -0.363925, -0.014485, -0.347037, -0.346761, 0.048228, 0.070168, 0.073013, 0.080463, 0.113742, 0.110498, 0.111667, 0.110708, 0.114353, 0.110671, 0.108563, 0.107505, 0.112835, 0.108952, 0.113028, 0.113685, 0.058018, 0.11063, 0.104849, 0.109583, 0.111342, 0.108014, 0.103473, 0.078761, 0.108615, 0.112825, 0.110841, 0.107916, 0.112776, 0.111797]"
CC1C(=O)OCC1c1nc(-c2cccs2)no1,"[-0.341052, -0.080007, 0.587219, -0.511478, -0.284333, 0.03379, -0.129308, 0.397558, -0.483482, 0.313687, -0.06835, -0.117135, -0.112582, -0.175366, 0.110525, -0.271366, -0.088945, 0.122373, 0.123639, 0.119838, 0.116472, 0.084793, 0.103576, 0.122391, 0.133952, 0.134083, 0.159509]"
[O-][N+](=O)c1cc(/C=C/c2nc[nH]c2[N+]([O-])=O)ccc1,"[-0.389976, 0.58232, -0.388891, 0.058354, -0.155416, 0.105967, -0.07639, -0.155862, 0.171816, -0.412956, 0.217234, -0.288637, 0.04042, 0.567224, -0.388605, -0.416442, -0.100587, -0.074195, -0.116315, 0.134621, 0.116615, 0.117808, 0.12375, 0.352019, 0.121486, 0.121778, 0.132857]"
Nc1ccccc1-c1nnc(-c2ccccc2N)n1N,"[-0.648513, 0.293452, -0.237725, -0.066808, -0.164484, -0.103461, -0.110637, 0.21629, -0.302981, -0.305114, 0.184104, -0.113971, -0.090321, -0.145346, -0.06297, -0.222937, 0.264939, -0.656823, 0.063655, -0.49859, 0.299744, 0.328141, 0.120462, 0.102633, 0.103825, 0.09407, 0.112985, 0.105692, 0.107036, 0.121325, 0.329147, 0.317906, 0.269754, 0.295523]"
O=C(n1oc(C(CCC)C)cc1=O)N1CCCC1,"[-0.542951, 0.558483, -0.159566, -0.150483, 0.285687, 0.002829, -0.152145, -0.074322, -0.323096, -0.352844, -0.427763, 0.521685, -0.503737, -0.191357, -0.006939, -0.134612, -0.140112, -0.020742, 0.085567, 0.080958, 0.075315, 0.065621, 0.067076, 0.09938, 0.09727, 0.099427, 0.114847, 0.115498, 0.114153, 0.190369, 0.079274, 0.066982, 0.082785, 0.074294, 0.079351, 0.083508, 0.078219, 0.062092]"
CCn1nc(C)c(Br)c1-c1nc(-c2cccs2)no1,"[-0.347938, 0.006322, 0.159153, -0.307572, 0.190152, -0.380921, -0.079689, -0.038757, -0.04692, 0.365001, -0.459991, 0.310161, -0.066384, -0.120311, -0.116587, -0.177946, 0.120938, -0.267895, -0.093118, 0.112946, 0.112665, 0.126871, 0.087513, 0.085767, 0.131371, 0.138616, 0.131234, 0.135013, 0.13289, 0.157413]"
COC(=O)c1cnn(C(=O)Nc2c(C)cccc2C)c1C(OC)OC,"[-0.123848, -0.257679, 0.615393, -0.514881, -0.190158, 0.006311, -0.282209, -0.001575, 0.623721, -0.52728, -0.428888, 0.10014, 0.087419, -0.366256, -0.166793, -0.092525, -0.16819, 0.100168, -0.372024, 0.055199, 0.292428, -0.292524, -0.122226, -0.275419, -0.135556, 0.105563, 0.102329, 0.112085, 0.137324, 0.309443, 0.120486, 0.124112, 0.121483, 0.106464, 0.105006, 0.109606, 0.124032, 0.120181, 0.119212, 0.055162, 0.103243, 0.08576, 0.083399, 0.10672, 0.09024, 0.095402]"
COC(=O)C(N)C1CCN(C(=O)OC(C)(C)C)C1,"[-0.127024, -0.241606, 0.566035, -0.535271, 0.033301, -0.684715, -0.035281, -0.173548, -0.004429, -0.225298, 0.663452, -0.600344, -0.359816, 0.451444, -0.438871, -0.438242, -0.418197, -0.04938, 0.106873, 0.111091, 0.107641, 0.082063, 0.290976, 0.285595, 0.067545, 0.083562, 0.087366, 0.066519, 0.066498, 0.120643, 0.124327, 0.127649, 0.124722, 0.123177, 0.129335, 0.11958, 0.119002, 0.119662, 0.084313, 0.069651]"
NC(=O)c1c(O)n(-c2cccc(Cl)c2)c(=O)c2nnsc12,"[-0.666177, 0.622046, -0.564626, -0.334103, 0.487008, -0.462138, -0.227574, 0.211001, -0.164271, -0.05919, -0.161253, 0.166945, -0.128569, -0.220189, 0.483593, -0.478222, -0.063995, -0.063428, -0.155282, 0.100588, 0.045516, 0.335316, 0.363088, 0.395418, 0.132649, 0.117538, 0.133059, 0.155254]"
COc1c(-n2nc3ccccc3n2)cc(C)cc1S(N)(=O)=O,"[-0.13119, -0.223904, 0.203597, 0.036242, 0.289304, -0.311482, 0.126323, -0.148928, -0.089676, -0.08877, -0.14849, 0.126521, -0.340864, -0.171848, 0.17171, -0.37405, -0.125759, -0.188435, 1.250036, -0.789185, -0.583401, -0.580747, 0.084419, 0.098347, 0.105605, 0.12552, 0.108988, 0.108924, 0.126139, 0.13844, 0.127308, 0.12551, 0.126119, 0.112398, 0.351754, 0.353524]"
CN(CC(O)CN1CCOCC1)C1C=CCCC1,"[-0.223474, -0.191112, -0.123611, 0.218951, -0.551394, -0.08979, -0.193869, -0.078604, 0.044468, -0.315584, 0.045359, -0.065642, 0.127118, -0.185939, -0.097692, -0.116163, -0.11418, -0.173276, 0.093866, 0.093168, 0.079026, 0.065415, 0.075209, 0.024806, 0.368537, 0.049269, 0.070576, 0.06595, 0.086366, 0.045475, 0.06469, 0.071929, 0.049991, 0.051563, 0.071696, 0.026403, 0.091614, 0.08967, 0.077472, 0.075368, 0.068522, 0.06939, 0.083348, 0.075113]"
N#C[C@H]1[C@H]2C[C@H]2CN1C(=O)[C@H](N)[C@@]12C[C@@H]3C[C@@H](C[C@@](O)(C3)C1)C2,"[-0.444216, 0.276319, 0.090322, -0.084748, -0.262125, -0.046608, -0.027758, -0.204218, 0.478196, -0.536595, 0.034819, -0.685411, 0.11, -0.219105, 0.055547, -0.194713, 0.054106, -0.262825, 0.363169, -0.602704, -0.264969, -0.248788, -0.222373, 0.112508, 0.114516, 0.132224, 0.123947, 0.10494, 0.07121, 0.091815, 0.05828, 0.282601, 0.284408, 0.088731, 0.075678, 0.050579, 0.079429, 0.072553, 0.05147, 0.088012, 0.08373, 0.373014, 0.088432, 0.082853, 0.092099, 0.088468, 0.076331, 0.076851]"
CN1CCCC(=O)c2cc(N)cc(Br)c21,"[-0.2205, -0.154482, -0.026931, -0.139748, -0.253476, 0.476349, -0.482754, -0.068172, -0.234875, 0.314144, -0.66953, -0.268198, 0.048073, -0.108429, 0.071413, 0.077226, 0.091806, 0.107751, 0.074016, 0.046723, 0.076146, 0.087121, 0.116053, 0.11775, 0.130081, 0.333342, 0.324662, 0.134439]"
CC1CC(NCCC(O)(c2ccccc2)C(F)(F)F)CC(C)O1,"[-0.397535, 0.252894, -0.266482, 0.174462, -0.466226, 0.029714, -0.230951, 0.138699, -0.517381, 0.011872, -0.133726, -0.08834, -0.097495, -0.087734, -0.131798, 0.674431, -0.245769, -0.238405, -0.234766, -0.276079, 0.258296, -0.414019, -0.352114, 0.115676, 0.113908, 0.110579, 0.022182, 0.086918, 0.092221, 0.047279, 0.24846, 0.058603, 0.071449, 0.096126, 0.098741, 0.37998, 0.107585, 0.107159, 0.10436, 0.108405, 0.109376, 0.090348, 0.089294, 0.033672, 0.109009, 0.120006, 0.117113]"
Cc1cc(N2CC(N3CCCCC3C)C2)n2nc(C)c(C)c2n1,"[-0.399031, 0.362745, -0.418286, 0.300969, -0.149231, -0.085596, 0.081634, -0.267686, -0.027814, -0.155668, -0.117071, -0.187722, 0.173881, -0.384735, -0.079631, 0.041699, -0.37375, 0.205126, -0.37148, -0.121991, -0.309961, 0.218522, -0.478826, 0.126326, 0.125761, 0.127782, 0.141983, 0.090259, 0.085199, 0.039331, 0.067458, 0.064419, 0.075473, 0.069731, 0.068278, 0.066258, 0.069763, 0.079233, 0.044841, 0.110749, 0.104745, 0.108024, 0.087915, 0.085464, 0.128969, 0.124747, 0.124398, 0.114327, 0.105715, 0.106755]"
COc1cc2cc(OC)c(OC)c(C(N)C(=O)O)c2cc1OC,"[-0.130179, -0.19329, 0.161578, -0.291458, 0.089857, -0.28702, 0.154713, -0.180187, -0.13183, 0.107868, -0.195282, -0.126831, -0.093714, 0.057889, -0.677859, 0.627797, -0.547047, -0.556442, 0.033677, -0.299979, 0.170578, -0.193013, -0.128082, 0.110045, 0.096043, 0.097743, 0.125405, 0.123759, 0.108977, 0.0982, 0.097184, 0.087552, 0.096616, 0.093283, 0.093483, 0.292696, 0.278113, 0.424725, 0.098263, 0.097139, 0.109685, 0.099346]"
COc1cccc2[nH]c(C(F)(F)F)c(CC(=O)O)c(=O)c12,"[-0.121627, -0.194185, 0.280727, -0.2485, -0.033177, -0.250707, 0.245931, -0.287242, 0.004162, 0.734503, -0.21556, -0.243513, -0.236111, -0.079094, -0.310663, 0.706121, -0.559497, -0.557639, 0.388017, -0.485766, -0.234608, 0.102494, 0.088174, 0.107598, 0.135171, 0.113956, 0.127346, 0.317959, 0.140371, 0.145652, 0.419708]"
c1csc(C2=Nn3c(nnc3-c3ccncc3)SC2)c1,"[-0.119513, -0.162213, 0.113937, -0.074808, 0.240083, -0.250746, 0.067197, 0.153553, -0.281172, -0.271386, 0.19539, 0.071765, -0.159991, 0.095672, -0.347365, 0.098693, -0.170307, 0.015979, -0.219354, -0.130651, 0.133826, 0.158849, 0.124905, 0.091836, 0.088373, 0.110263, 0.140974, 0.150916, 0.135295]"
CCNC(=O)c1snc(-c2ccccn2)c1NC(=O)CC,"[-0.360467, 0.08352, -0.395108, 0.550287, -0.55223, -0.214926, 0.210997, -0.353901, 0.123046, 0.192407, -0.162869, -0.027641, -0.141627, 0.095913, -0.353093, 0.128734, -0.422343, 0.584796, -0.561676, -0.220254, -0.298855, 0.111623, 0.108105, 0.117508, 0.060862, 0.085621, 0.293589, 0.130143, 0.118076, 0.122106, 0.093733, 0.319433, 0.096789, 0.114624, 0.10798, 0.106012, 0.109086]"
COc1ccc(Br)cc1C(N)C(N)=O,"[-0.130232, -0.20413, 0.21145, -0.217549, -0.119271, 0.092549, -0.152495, -0.160013, -0.041777, 0.050492, -0.671974, 0.587673, -0.674029, -0.598178, 0.100341, 0.096653, 0.111041, 0.125057, 0.123456, 0.123509, 0.096239, 0.292357, 0.288505, 0.348441, 0.321885]"
Clc1c(I)ccc2nccn12,"[-0.05364, 0.177531, -0.068529, -0.039824, -0.085512, -0.17386, 0.300141, -0.455711, 0.018491, -0.140627, -0.01571, 0.127975, 0.150637, 0.12497, 0.133669]"
Cn1ccnc1[C@@]1(O)[C@H]2CCC[C@@H]1CN(Cc1ccccn1)C2,"[-0.227597, 0.04963, -0.152537, -0.06333, -0.417445, 0.168074, 0.231719, -0.556861, -0.062964, -0.138208, -0.125059, -0.140424, -0.050759, -0.050991, -0.174275, -0.103719, 0.245789, -0.185303, -0.039357, -0.164722, 0.091367, -0.392289, -0.057017, 0.106923, 0.121687, 0.119746, 0.128402, 0.114589, 0.375024, 0.065699, 0.06838, 0.065982, 0.066866, 0.064906, 0.067353, 0.066557, 0.064039, 0.053439, 0.067109, 0.065977, 0.091962, 0.115404, 0.110866, 0.116076, 0.083683, 0.045315, 0.070295]"
Cn1cccc1C(=O)CSc1nncn1C1CC1,"[-0.227517, 0.083808, -0.060977, -0.207964, -0.184003, -0.047132, 0.432741, -0.471316, -0.254938, -0.036212, 0.178963, -0.311434, -0.271632, 0.058358, -0.04292, 0.083863, -0.246319, -0.244584, 0.118967, 0.119767, 0.119539, 0.127705, 0.13644, 0.137665, 0.139464, 0.138576, 0.131289, 0.086035, 0.128399, 0.128869, 0.129253, 0.127247]"
CCC(C#N)(c1ccc(OC)cc1)N1CCNCC1,"[-0.321634, -0.141641, 0.15474, 0.252007, -0.453109, 8e-05, -0.084779, -0.242008, 0.261584, -0.217441, -0.130628, -0.20915, -0.109171, -0.233344, -0.056354, -0.003052, -0.440556, -0.006655, -0.052298, 0.105562, 0.113065, 0.101591, 0.098784, 0.092684, 0.096826, 0.123007, 0.109922, 0.095671, 0.095587, 0.12976, 0.109802, 0.083137, 0.051346, 0.073765, 0.044275, 0.255309, 0.072845, 0.044789, 0.052694, 0.082986]"
Clc1ccc([C@@]2(OCC=C)SC=C(C)n3c(=O)onc32)cc1,"[-0.130928, 0.162116, -0.145774, -0.097219, -0.01751, 0.17488, -0.271628, 0.071425, -0.056288, -0.334872, -0.046248, -0.280981, 0.261719, -0.400818, -0.220117, 0.64682, -0.518596, -0.150329, -0.230916, 0.214268, -0.083871, -0.148603, 0.131989, 0.105921, 0.072927, 0.06841, 0.111163, 0.137792, 0.137453, 0.164239, 0.138107, 0.138278, 0.141485, 0.117324, 0.138381]"
CN(C)c1cccc(F)c1-c1ccc(C#N)c(Cl)n1,"[-0.224141, -0.13577, -0.215118, 0.176756, -0.210932, -0.040187, -0.248378, 0.286299, -0.147597, -0.187322, 0.286196, -0.174686, -0.02355, -0.050296, 0.280713, -0.422761, 0.279238, -0.08865, -0.383054, 0.084529, 0.106722, 0.104827, 0.10578, 0.106561, 0.084388, 0.119377, 0.113471, 0.14571, 0.137333, 0.134542]"
O=C(c1csc(-c2ccc(Cl)s2)n1)N1CCCS1(=O)=O,"[-0.531856, 0.510647, 0.088648, -0.212423, 0.114739, 0.150303, -0.038883, -0.116948, -0.181556, 0.057841, -0.049565, 0.088692, -0.34188, -0.325728, 0.0006, -0.121946, -0.305957, 1.20879, -0.578174, -0.575282, 0.185464, 0.136431, 0.155039, 0.082955, 0.077845, 0.094323, 0.108393, 0.154545, 0.164944]"
CS(=O)(=O)c1cc(C(F)(F)F)cc(N)c1F,"[-0.529436, 1.173971, -0.604883, -0.59221, -0.205951, -0.106715, -0.118108, 0.765667, -0.255157, -0.247072, -0.250696, -0.169711, 0.201668, -0.634248, 0.196868, -0.122066, 0.183845, 0.183825, 0.194825, 0.134299, 0.135813, 0.341447, 0.324024]"
Clc1ccc(C23CNCC2C3c2ccccc2)cc1Cl,"[-0.114822, 0.082388, -0.136802, -0.128128, 0.078381, 0.036172, -0.024658, -0.451237, 0.006194, -0.117201, -0.128777, 0.095034, -0.152272, -0.092647, -0.110044, -0.092049, -0.137921, -0.188605, 0.098427, -0.109052, 0.130778, 0.11436, 0.057113, 0.07927, 0.245219, 0.054408, 0.075585, 0.096938, 0.095872, 0.103696, 0.098096, 0.100644, 0.101902, 0.103198, 0.13054]"
COCC(N)c1nnc(C(C)(C)Br)o1,"[-0.133013, -0.255108, 0.022031, 0.09249, -0.680707, 0.327588, -0.313389, -0.270525, 0.287359, 0.22893, -0.397724, -0.398981, -0.199, -0.218617, 0.102372, 0.082023, 0.082997, 0.062194, 0.061672, 0.097929, 0.29456, 0.297461, 0.137747, 0.139263, 0.133785, 0.138471, 0.136282, 0.141911]"
C=CC[C@@]1(OC)C[C@@]2(CCCO2)C[C@@]2(CCCO2)C1,"[-0.352297, -0.002575, -0.238363, 0.312145, -0.297192, -0.127543, -0.317987, 0.329249, -0.214389, -0.148731, 0.077369, -0.3449, -0.311774, 0.322053, -0.212132, -0.146442, 0.077543, -0.343636, -0.301871, 0.134808, 0.128818, 0.0899, 0.092852, 0.089753, 0.100011, 0.078923, 0.080759, 0.096483, 0.108088, 0.086082, 0.08931, 0.073788, 0.082929, 0.048995, 0.041042, 0.098336, 0.106612, 0.084173, 0.082879, 0.07997, 0.072075, 0.040929, 0.049781, 0.105959, 0.098216]"
COC(=O)C1=C(O)c2sc(-c3ccco3)cc2S(=O)(=O)N1,"[-0.119745, -0.243536, 0.546674, -0.500972, -0.051153, 0.200376, -0.47494, -0.045552, 0.132629, -0.031747, 0.174349, -0.220459, -0.19402, 0.044775, -0.143118, -0.143957, -0.149608, 1.214703, -0.571468, -0.570095, -0.491242, 0.111609, 0.110524, 0.117703, 0.380168, 0.153849, 0.147935, 0.120455, 0.149276, 0.346589]"
N#CCS(=O)(=O)N(Cc1ccccc1F)C1Cc2ccccc2C1,"[-0.427041, 0.35964, -0.347235, 1.143957, -0.548123, -0.54506, -0.330563, -0.046912, -0.042392, -0.118166, -0.11899, -0.071937, -0.22583, 0.246333, -0.153105, 0.153534, -0.217376, 0.069103, -0.154538, -0.107423, -0.111621, -0.148775, 0.06232, -0.232296, 0.190798, 0.183634, 0.104385, 0.099244, 0.099751, 0.10837, 0.110635, 0.139656, 0.053609, 0.101619, 0.096155, 0.112141, 0.103064, 0.102328, 0.110343, 0.090643, 0.106119]"
CCOC(=O)c1nc2ccccc2c(=O)n1CCOC,"[-0.364874, 0.122774, -0.268443, 0.531964, -0.489715, 0.224134, -0.439312, 0.238156, -0.167268, -0.060463, -0.103875, -0.07935, -0.128155, 0.485039, -0.52641, -0.131755, -0.059589, 0.030327, -0.250948, -0.13071, 0.11877, 0.121073, 0.119136, 0.077613, 0.073804, 0.128999, 0.111491, 0.11306, 0.116971, 0.092912, 0.11055, 0.064457, 0.057311, 0.0808, 0.100374, 0.081153]"
CC(OCn1cnc2c(=O)[nH]c(N)nc12)OCP(=O)(O)O,"[-0.447816, 0.403507, -0.338023, 0.151144, -0.10055, 0.126009, -0.412025, -0.120099, 0.534498, -0.601275, -0.4677, 0.621606, -0.687501, -0.589548, 0.28539, -0.305318, -0.242424, 1.360076, -0.829281, -0.692744, -0.676438, 0.148012, 0.134641, 0.139297, 0.041372, 0.091955, 0.092598, 0.123659, 0.359673, 0.364406, 0.373877, 0.124996, 0.136931, 0.46342, 0.433678]"
CC(C)(COc1ccccc1)C(=O)c1cncnc1,"[-0.383183, 0.098807, -0.372137, 0.013947, -0.236427, 0.265646, -0.247642, -0.06818, -0.149588, -0.072796, -0.224572, 0.403122, -0.443238, -0.101098, 0.128594, -0.361606, 0.26388, -0.360641, 0.126272, 0.126263, 0.110117, 0.117837, 0.113322, 0.129146, 0.122212, 0.07278, 0.070622, 0.122262, 0.104943, 0.103336, 0.103669, 0.12791, 0.111251, 0.089862, 0.095309]"
O=S(=O)(C1CCOCC1)N1CCC1c1ccc(Cl)cc1,"[-0.570011, 1.120583, -0.589868, -0.123035, -0.193857, 0.066984, -0.298681, 0.069649, -0.196752, -0.360828, 0.00322, -0.202848, 0.11637, 0.041109, -0.123665, -0.157183, 0.150931, -0.145768, -0.16097, -0.1103, 0.105824, 0.10317, 0.101427, 0.048703, 0.077952, 0.075001, 0.047147, 0.092722, 0.10032, 0.084403, 0.072193, 0.106146, 0.100596, 0.06664, 0.115603, 0.128124, 0.129901, 0.10905]"
COCc1cc(=O)c(O)c(C(CC(=O)OC)c2ccc(C)o2)o1,"[-0.137126, -0.230371, -0.021856, 0.272397, -0.360178, 0.384428, -0.526946, 0.057302, -0.443373, 0.127634, -0.07133, -0.305961, 0.628551, -0.537437, -0.258763, -0.123918, 0.175582, -0.242953, -0.281301, 0.278385, -0.404998, -0.197644, -0.159768, 0.083554, 0.1059, 0.083987, 0.085009, 0.083298, 0.163245, 0.389754, 0.115139, 0.121577, 0.139232, 0.109595, 0.103333, 0.1024, 0.150325, 0.146137, 0.135737, 0.134709, 0.126712]"
N#CCCCNC1(c2ccccc2Br)CC1,"[-0.494143, 0.336402, -0.164242, -0.134257, 0.0164, -0.464168, 0.231788, -0.000456, -0.111824, -0.102972, -0.08117, -0.147783, 0.072584, -0.126237, -0.293377, -0.269637, 0.13099, 0.129846, 0.088869, 0.09029, 0.062249, 0.038892, 0.252567, 0.112901, 0.109554, 0.112961, 0.120529, 0.114225, 0.124617, 0.12267, 0.121933]"
CNC(=O)c1ccc(=O)n(Cc2c(C)cc(C)c(C(C)=O)c2C)c1,"[-0.156187, -0.373247, 0.512366, -0.576586, -0.160739, -0.033015, -0.269926, 0.485974, -0.539812, -0.052595, -0.054942, -0.059656, 0.124333, -0.371486, -0.234644, 0.147728, -0.377293, -0.171545, 0.539203, -0.484093, -0.480114, 0.110756, -0.394903, 0.044431, 0.093411, 0.092243, 0.115316, 0.295178, 0.1125, 0.144202, 0.102186, 0.09865, 0.115199, 0.120733, 0.125082, 0.112558, 0.118318, 0.12416, 0.123396, 0.149234, 0.14291, 0.15347, 0.119176, 0.120954, 0.13932, 0.107796]"
CC(=NNC/C=C/c1cccc(Cl)c1)C(=O)O,"[-0.385997, 0.100641, -0.233916, -0.218571, -0.010228, -0.098308, -0.162642, 0.13053, -0.160815, -0.06691, -0.17608, 0.166262, -0.146928, -0.20981, 0.637292, -0.547498, -0.545804, 0.141268, 0.135137, 0.135118, 0.241809, 0.083349, 0.07291, 0.106232, 0.10927, 0.111438, 0.110588, 0.127508, 0.127071, 0.427083]"
O=C1N(CCC)c2ncn(CCC)c2C2=NCCCN12,"[-0.582102, 0.571658, -0.201276, -0.002549, -0.101958, -0.324688, 0.240514, -0.468539, 0.103584, 0.011021, -0.020643, -0.102097, -0.322938, -0.122061, 0.30356, -0.46976, 0.032433, -0.18525, -0.000583, -0.206138, 0.083089, 0.086764, 0.076541, 0.074327, 0.102832, 0.102931, 0.10231, 0.114351, 0.081002, 0.081704, 0.076091, 0.076936, 0.104636, 0.104721, 0.1062, 0.062108, 0.063059, 0.09355, 0.087678, 0.090813, 0.076169]"
CCNc1nc(-c2c(-c3cccs3)cnnc2O)cs1,"[-0.359103, 0.07245, -0.402695, 0.319953, -0.453442, 0.208882, -0.087291, 0.070001, -0.001549, -0.159196, -0.106969, -0.191538, 0.073014, -0.034457, -0.153337, -0.321473, 0.405814, -0.475065, -0.272982, 0.021909, 0.108901, 0.112424, 0.104865, 0.067674, 0.071349, 0.296559, 0.128662, 0.12117, 0.14857, 0.109248, 0.410879, 0.166773]"
c1ccc(-n2ncc(-c3nc(C4COCCN4)no3)n2)cc1,"[-0.096809, -0.076445, -0.156542, 0.128681, 0.263416, -0.264667, -0.026326, 0.041461, 0.364496, -0.466283, 0.293631, 0.050763, 0.017486, -0.288538, 0.037535, -0.026098, -0.439238, -0.258589, -0.074501, -0.266386, -0.154814, -0.077307, 0.110418, 0.115584, 0.12768, 0.153505, 0.066004, 0.083338, 0.059824, 0.075971, 0.054368, 0.082991, 0.050452, 0.254331, 0.12551, 0.1151]"
O=C(N1C(COC)C2(O)CCC1CC2)N1CCOCC1,"[-0.580243, 0.578966, -0.233799, 0.00454, -0.001095, -0.232261, -0.140504, 0.301269, -0.592812, -0.220063, -0.166615, 0.118662, -0.174812, -0.194336, -0.290373, -0.059168, 0.039391, -0.292411, 0.039966, -0.063739, 0.066108, 0.071677, 0.077698, 0.094507, 0.087759, 0.104555, 0.349412, 0.092862, 0.087558, 0.086023, 0.079503, 0.057559, 0.076931, 0.086934, 0.092237, 0.08679, 0.089114, 0.063832, 0.04796, 0.079043, 0.05238, 0.076608, 0.08209, 0.070298]"
Cc1cscc1-c1nc2c(c(=O)[nH]c(=O)n2C)n1C,"[-0.365805, 0.127949, -0.267787, 0.133895, -0.201505, -0.061176, 0.272951, -0.489168, 0.263738, -0.188822, 0.529406, -0.563879, -0.484315, 0.629142, -0.5994, -0.127142, -0.195748, 0.045768, -0.223619, 0.126572, 0.117275, 0.123476, 0.159608, 0.157345, 0.348747, 0.129402, 0.114883, 0.113541, 0.117255, 0.131948, 0.125464]"
NCCc1cc(I)cc(N)n1,"[-0.703183, 0.087023, -0.222798, 0.310327, -0.300577, 0.13722, -0.09872, -0.326685, 0.478836, -0.67051, -0.501747, 0.286779, 0.28355, 0.059718, 0.034259, 0.097516, 0.093778, 0.132605, 0.143307, 0.339915, 0.339386]"
O(/C(O)=C/C1=N[C@]2([C@@H](CO)CCC2)CCC1)CC,"[-0.299248, 0.491072, -0.502705, -0.506819, 0.343748, -0.451487, 0.237289, -0.059998, 0.101565, -0.565725, -0.147252, -0.114769, -0.194879, -0.204511, -0.112959, -0.200426, 0.135835, -0.36813, 0.412183, 0.13124, 0.05845, 0.035701, 0.040973, 0.367817, 0.071505, 0.062746, 0.059437, 0.063634, 0.073256, 0.076588, 0.08335, 0.076441, 0.068776, 0.067126, 0.09418, 0.095269, 0.06373, 0.063242, 0.11756, 0.11913, 0.117063]"
Cc1oc(C23CC4CC(CC(C4)C2)C3)nc1CCO,"[-0.38929, 0.1768, -0.223427, 0.342644, 0.066709, -0.2046, 0.048839, -0.194505, 0.042795, -0.193435, 0.045814, -0.192532, -0.202379, -0.197255, -0.463546, 0.069409, -0.212241, 0.134096, -0.558718, 0.140526, 0.12855, 0.132324, 0.079693, 0.082623, 0.048455, 0.072038, 0.071343, 0.050598, 0.071478, 0.072896, 0.048202, 0.070791, 0.072344, 0.083992, 0.082178, 0.079834, 0.079885, 0.097949, 0.099631, 0.060253, 0.033709, 0.345532]"
CC1CCCC1NC(=O)c1ccccc1C#CCN,"[-0.368406, 0.041086, -0.158658, -0.114946, -0.183816, 0.140032, -0.447777, 0.546301, -0.58562, -0.067123, -0.110971, -0.087593, -0.095018, -0.127537, 0.121634, -0.165193, -0.105408, 0.104542, -0.671964, 0.106046, 0.101665, 0.103316, 0.054046, 0.069844, 0.07168, 0.064991, 0.063748, 0.078441, 0.074159, 0.055566, 0.301129, 0.11604, 0.109098, 0.110838, 0.116558, 0.079549, 0.092844, 0.288051, 0.278825]"
CC1OC(n2cc(F)c(N)nc2=O)C2OC(C)(C)OC12,"[-0.389918, 0.19744, -0.340176, 0.224409, -0.156024, -0.041209, 0.050377, -0.131186, 0.414729, -0.616241, -0.588162, 0.634541, -0.60378, 0.057276, -0.346592, 0.543206, -0.464352, -0.464327, -0.359939, 0.07708, 0.122489, 0.122365, 0.124315, 0.050705, 0.084658, 0.139609, 0.35581, 0.352371, 0.063136, 0.13578, 0.135671, 0.140996, 0.138294, 0.134303, 0.138429, 0.063917]"
O=C(OC)N1N(C(=O)OC)[C@@](c2c(C)cccc2)(CC)C1=O,"[-0.525111, 0.674437, -0.258646, -0.125708, -0.206822, -0.223094, 0.652807, -0.528305, -0.248391, -0.121972, 0.100525, -0.021496, 0.127641, -0.378453, -0.161307, -0.094385, -0.106838, -0.121596, -0.143255, -0.324318, 0.467962, -0.40471, 0.10943, 0.106142, 0.117445, 0.105853, 0.114754, 0.110367, 0.128483, 0.120057, 0.111993, 0.109676, 0.104346, 0.107547, 0.101073, 0.097535, 0.104264, 0.112081, 0.105032, 0.104955]"
NCc1ccc(N2CCCCC2c2cccnc2)o1,"[-0.686496, 0.002664, 0.140556, -0.24782, -0.337667, 0.30422, -0.229739, -0.02014, -0.147329, -0.110485, -0.175451, 0.097746, 0.010222, -0.096827, -0.144382, 0.078724, -0.345921, 0.050969, -0.213975, 0.281139, 0.282106, 0.082373, 0.078455, 0.14293, 0.143445, 0.065809, 0.08414, 0.075652, 0.077589, 0.070395, 0.067921, 0.09267, 0.081881, 0.046997, 0.111354, 0.117259, 0.081902, 0.087113]"
O(C[n+]1c(C=NO)n(C)cc1)C/C=C/C(C)(C)C,"[-0.27129, 0.139474, -0.05429, 0.21167, -0.064032, -0.039976, -0.337526, 0.060625, -0.231742, -0.064894, -0.05238, 0.062896, -0.176031, -0.127329, 0.262873, -0.384736, -0.377119, -0.379073, 0.091234, 0.107644, 0.136963, 0.402264, 0.127768, 0.136068, 0.149726, 0.171042, 0.173597, 0.07332, 0.087789, 0.102913, 0.097345, 0.113972, 0.084329, 0.115299, 0.116201, 0.086777, 0.112188, 0.114103, 0.110916, 0.111422]"
C=CC[C@@H]1C=C(Cc2ccccc2)C[C@H](CC=C)N1,"[-0.367044, -0.017572, -0.181392, 0.176427, -0.266582, 0.115487, -0.216807, 0.116034, -0.159907, -0.096386, -0.118403, -0.10103, -0.158389, -0.23505, 0.171932, -0.179646, -0.012721, -0.36319, -0.520921, 0.139555, 0.130687, 0.090667, 0.09135, 0.088912, 0.04201, 0.105477, 0.094483, 0.096198, 0.108046, 0.104063, 0.102942, 0.1053, 0.109874, 0.07667, 0.095543, 0.050692, 0.084636, 0.091789, 0.087668, 0.132691, 0.132116, 0.253791]"
CCOC(=O)C(=C1NCCN1)[C@@H]1OC(=O)c2ccccc21,"[-0.365562, 0.126527, -0.31112, 0.570892, -0.55791, -0.422906, 0.396888, -0.383807, 0.013515, 0.015291, -0.407027, 0.182006, -0.342019, 0.579407, -0.54208, -0.115627, -0.075626, -0.107555, -0.070913, -0.103417, 0.05332, 0.113003, 0.111902, 0.116301, 0.057972, 0.063038, 0.293899, 0.072658, 0.072557, 0.07187, 0.077873, 0.308618, 0.065007, 0.114048, 0.109023, 0.106087, 0.113867]"
CCc1cnc2c(c1NC(CC)CO)c(=O)n(C)c(=O)n2C,"[-0.325916, -0.097332, -0.064952, 0.086771, -0.423007, 0.325963, -0.300298, 0.243845, -0.435914, 0.134521, -0.135682, -0.324039, 0.061969, -0.556675, 0.507445, -0.517362, -0.18672, -0.202904, 0.570486, -0.562348, -0.144109, -0.203815, 0.10217, 0.109197, 0.104828, 0.07474, 0.077887, 0.09015, 0.276119, 0.059417, 0.070407, 0.079179, 0.102121, 0.105713, 0.104624, 0.048167, 0.065746, 0.371411, 0.12047, 0.122852, 0.114214, 0.111926, 0.112037, 0.126703]"
Cc1c(-c2nnn[nH]2)oc2c(c1=O)CSc1ccccc1-2,"[-0.350133, -0.010368, 0.123712, 0.242951, -0.273246, -0.080094, -0.092951, -0.168932, -0.170275, 0.213804, -0.135435, 0.368179, -0.48536, -0.141488, -0.079245, 0.0467, -0.138119, -0.064875, -0.11125, -0.099329, -0.037105, 0.120478, 0.136286, 0.132335, 0.340321, 0.115347, 0.140411, 0.12224, 0.113942, 0.112729, 0.108773]"
CN(C)c1nc(Nc2ccccc2)c(C#N)c(=O)o1,"[-0.220212, -0.062274, -0.222268, 0.544806, -0.553899, 0.449219, -0.337666, 0.236276, -0.200608, -0.079316, -0.117405, -0.080445, -0.185644, -0.370306, 0.31886, -0.476975, 0.592606, -0.520483, -0.305962, 0.124161, 0.124131, 0.114336, 0.122161, 0.112684, 0.124279, 0.302541, 0.128194, 0.109934, 0.104336, 0.109036, 0.115904]"
COc1ncccc1C(NC(=O)OC(C)(C)C)C(=O)O,"[-0.126031, -0.212391, 0.371926, -0.428702, 0.110049, -0.181723, -0.054516, -0.10796, 0.019071, -0.499275, 0.738467, -0.60729, -0.356355, 0.462087, -0.439679, -0.424642, -0.439474, 0.652114, -0.54301, -0.523615, 0.097168, 0.099169, 0.109059, 0.090106, 0.117939, 0.11594, 0.100135, 0.311507, 0.129513, 0.125754, 0.12384, 0.122319, 0.12389, 0.121136, 0.129355, 0.127564, 0.121114, 0.425439]"
Clc1sc(CS(=O)(=O)Cc2ccccc2)cn1,"[-0.043056, 0.20169, 0.041163, 0.02991, -0.334014, 1.113871, -0.574365, -0.578028, -0.357126, 0.116744, -0.144691, -0.090785, -0.097936, -0.094086, -0.145608, -0.004142, -0.346689, 0.158379, 0.157316, 0.150207, 0.154307, 0.115772, 0.107851, 0.107061, 0.107137, 0.113076, 0.136042]"
COc1cccc(C2=NC(C)(C(C)C)NC(c3ccccc3O)C2)c1,"[-0.131935, -0.219446, 0.272442, -0.232693, -0.065904, -0.18217, 0.059046, 0.27598, -0.413102, 0.376787, -0.426374, 0.04666, -0.353656, -0.356073, -0.514718, 0.157344, -0.063352, -0.111467, -0.14834, -0.07447, -0.259287, 0.278178, -0.495651, -0.26064, -0.282012, 0.10879, 0.096775, 0.098238, 0.12954, 0.104856, 0.109883, 0.119656, 0.122182, 0.119648, 0.054612, 0.107172, 0.101267, 0.102849, 0.10066, 0.096358, 0.099284, 0.247151, 0.036316, 0.104522, 0.103338, 0.103224, 0.122534, 0.396587, 0.109079, 0.110435, 0.119896]"
Clc1ccccc1C1SCC2Nc3ccccc3CN12,"[-0.135849, 0.11679, -0.165316, -0.08168, -0.107151, -0.129621, -0.007439, 0.087964, -0.173258, -0.207791, 0.263146, -0.455379, 0.208208, -0.235365, -0.095924, -0.168857, -0.138753, -0.043142, -0.049984, -0.242909, 0.129556, 0.117746, 0.113496, 0.119968, 0.062439, 0.108036, 0.135824, 0.047349, 0.308017, 0.123345, 0.106485, 0.102956, 0.112065, 0.084104, 0.090924]"
COC(=O)c1c(C)sc(C)c1I,"[-0.122434, -0.24655, 0.60258, -0.525357, -0.175921, 0.088731, -0.360849, 0.021574, 0.06444, -0.356376, -0.059566, -0.043894, 0.109389, 0.106164, 0.105164, 0.136819, 0.133561, 0.130191, 0.135509, 0.128399, 0.128425]"
Cn1cccc1C(=O)Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O,"[-0.224535, 0.079956, -0.051114, -0.205173, -0.183896, -0.043248, 0.394671, -0.466546, -0.15944, -0.033217, 0.06544, -0.212291, 1.108253, -0.573794, -0.588112, -0.313743, -0.012501, -0.142151, -0.139418, -0.009505, -0.003216, -0.253682, 0.497223, -0.556972, 0.11896, 0.119514, 0.121503, 0.127298, 0.13378, 0.133994, 0.12614, 0.124729, 0.127448, 0.089222, 0.066864, 0.079221, 0.077174, 0.076942, 0.077551, 0.084427, 0.06573, 0.124625, 0.151891]"
Cc1[nH]ccc(=O)c1OC(=O)C12CC3CC(CC(C3)C1)C2,"[-0.396606, 0.211957, -0.263344, 0.081176, -0.304889, 0.36768, -0.543713, 0.004456, -0.263062, 0.577438, -0.513606, 0.025905, -0.204814, 0.043925, -0.192893, 0.04448, -0.193672, 0.049502, -0.193031, -0.202371, -0.203357, 0.142693, 0.135849, 0.14086, 0.311667, 0.112232, 0.14442, 0.081507, 0.086708, 0.049432, 0.070111, 0.073296, 0.049359, 0.071665, 0.072508, 0.047528, 0.071157, 0.071875, 0.082318, 0.081239, 0.084927, 0.087485]"
S(c1ccccc1)c1c2c([nH]c1C(=O)N)cccc2,"[-0.062662, 0.067814, -0.144542, -0.079431, -0.117138, -0.085176, -0.151706, -0.0928, -0.02471, 0.186355, -0.293891, 0.019658, 0.574881, -0.582801, -0.668628, -0.194158, -0.092046, -0.117782, -0.119948, 0.105974, 0.106053, 0.102548, 0.108432, 0.115665, 0.334545, 0.30693, 0.35424, 0.127883, 0.104363, 0.105958, 0.10612]"
CCOC(=O)C1(c2c(C)cc(C)cc2C)CCNCC1,"[-0.370058, 0.123547, -0.284939, 0.56167, -0.521997, 0.006717, -0.070099, 0.129401, -0.379661, -0.244559, 0.165973, -0.372658, -0.249493, 0.132305, -0.369406, -0.199138, 0.026166, -0.448006, 0.023961, -0.202354, 0.118306, 0.116605, 0.116561, 0.06246, 0.067938, 0.117509, 0.118836, 0.119704, 0.111768, 0.114529, 0.116083, 0.117172, 0.106264, 0.115749, 0.115137, 0.114602, 0.081304, 0.078641, 0.05961, 0.063362, 0.224577, 0.055418, 0.063522, 0.085831, 0.081138]"
Nc1ncccc1S(=O)(=O)N[C@@H]1CN2CCC1CC2,"[-0.651144, 0.466185, -0.433512, 0.148288, -0.211134, -0.001266, -0.299476, 1.19135, -0.565633, -0.590651, -0.587111, 0.134369, -0.098324, -0.237241, -0.030548, -0.177498, -0.014429, -0.179057, -0.021995, 0.342885, 0.336354, 0.08895, 0.125352, 0.119182, 0.303873, 0.056997, 0.077369, 0.080065, 0.066218, 0.066265, 0.080165, 0.07312, 0.062549, 0.073916, 0.076107, 0.063251, 0.066205]"
COc1ccccc1OCCN1CCN(c2ccn[nH]c2=O)CC1,"[-0.134611, -0.197518, 0.157424, -0.232197, -0.113165, -0.113668, -0.232035, 0.15739, -0.231582, 0.052539, -0.062888, -0.214364, -0.044768, -0.05411, -0.105839, 0.074204, -0.24336, 0.04261, -0.255584, -0.206333, 0.450083, -0.571731, -0.039541, -0.059594, 0.096324, 0.095642, 0.110344, 0.11721, 0.104039, 0.10379, 0.117314, 0.067973, 0.05825, 0.049982, 0.090913, 0.07746, 0.058111, 0.081758, 0.095291, 0.124802, 0.102461, 0.324244, 0.083629, 0.081467, 0.087491, 0.050144]"
s1c(C(=O)Oc2c([N+]([O-])=O)nc(C)cc2)ccc1,"[0.152375, -0.176532, 0.598703, -0.484231, -0.280612, 0.188437, 0.106795, 0.575688, -0.352522, -0.357044, -0.375875, 0.326135, -0.409383, -0.169447, -0.11908, -0.080902, -0.116818, -0.152928, 0.133714, 0.134088, 0.135449, 0.137509, 0.148796, 0.141257, 0.135656, 0.160771]"
CCNC(=O)NC1=C(C(=O)OCC)C(CC)=Nc2ccccc2N1,"[-0.365323, 0.091923, -0.449502, 0.683134, -0.584469, -0.484412, 0.458782, -0.432773, 0.574495, -0.575881, -0.263478, 0.125559, -0.368946, 0.333293, -0.15795, -0.317262, -0.423778, 0.141359, -0.161147, -0.108509, -0.101258, -0.183119, 0.143455, -0.379827, 0.114451, 0.112011, 0.107929, 0.079919, 0.060881, 0.309538, 0.316092, 0.064141, 0.062018, 0.116948, 0.116307, 0.118431, 0.095311, 0.080329, 0.098981, 0.097733, 0.099738, 0.119353, 0.104856, 0.106197, 0.121885, 0.302581]"
Nc1ncnc2c1ncn2C1OC(COP(N)(=O)O)C(O)C1O,"[-0.640958, 0.434177, -0.530526, 0.265912, -0.482711, 0.273034, -0.052831, -0.428291, 0.156083, -0.145748, 0.236587, -0.322737, 0.11612, 0.024666, -0.463277, 1.508245, -0.905178, -0.839735, -0.721646, 0.142335, -0.56232, 0.110136, -0.548466, 0.36168, 0.365365, 0.0814, 0.11951, 0.073145, 0.07805, 0.082245, 0.091534, 0.37496, 0.37259, 0.458458, 0.06148, 0.39541, 0.077021, 0.384279]"
CC1CC(C)CN(C2=Nc3ccc(N)cc3OC2)C1,"[-0.360675, 0.060076, -0.195486, 0.065183, -0.359557, -0.062583, -0.193021, 0.296066, -0.452753, 0.068355, -0.135296, -0.27074, 0.316447, -0.67898, -0.358862, 0.1997, -0.222767, -0.026789, -0.050185, 0.107033, 0.107081, 0.10341, 0.051642, 0.077542, 0.075163, 0.05513, 0.107925, 0.104091, 0.101481, 0.077229, 0.063168, 0.113804, 0.116339, 0.332507, 0.322044, 0.140536, 0.097166, 0.076566, 0.072986, 0.059024]"
CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12,"[-0.330623, -0.069596, -0.157984, 0.039442, -0.421874, 0.651577, -0.571868, -0.254931, 0.498527, -0.48891, 0.735573, -0.56229, -0.284641, -0.122589, -0.496918, 0.161124, -0.156289, -0.111787, -0.106644, -0.186383, 0.097466, 0.09932, 0.09998, 0.100223, 0.068104, 0.064298, 0.078787, 0.079786, 0.066889, 0.083124, 0.29698, 0.331536, 0.104829, 0.111983, 0.10648, 0.126422, 0.106976, 0.106602, 0.107301]"
Clc1c(C(=O)N2[S+](=O)(O)CCSCC2)cccc1,"[-0.076491, 0.131657, -0.119426, 0.546959, -0.502997, -0.376655, 1.243191, -0.422069, -0.520143, -0.342924, -0.145927, -0.07216, -0.192118, -0.007652, -0.073083, -0.085856, -0.039641, -0.141856, 0.48808, 0.193692, 0.208736, 0.131706, 0.164125, 0.146972, 0.124778, 0.117092, 0.10644, 0.122874, 0.12597, 0.126, 0.140725]"
Cc1noc(C)c1C=Cc1ccc2ccccc2n1,"[-0.376763, 0.233623, -0.306095, -0.090333, 0.275894, -0.407181, -0.159708, -0.064165, -0.180355, 0.272357, -0.190478, -0.078306, 0.025392, -0.135173, -0.103156, -0.081579, -0.166999, 0.208607, -0.421068, 0.13644, 0.140143, 0.134258, 0.149887, 0.143045, 0.145034, 0.105035, 0.112733, 0.121488, 0.112884, 0.109513, 0.108649, 0.108581, 0.117796]"
COC(=O)c1ccc(S(=O)(=O)N2CCCC2C2CCC2)o1,"[-0.12376, -0.244937, 0.530747, -0.506035, 0.074977, -0.153848, -0.15578, 0.026274, 1.071073, -0.542802, -0.556225, -0.316992, -0.009141, -0.139517, -0.171612, 0.117401, -0.02029, -0.170542, -0.131092, -0.168196, -0.113283, 0.112927, 0.107668, 0.106743, 0.161801, 0.169401, 0.091216, 0.064816, 0.080831, 0.08401, 0.084666, 0.085963, 0.057471, 0.049321, 0.075795, 0.077038, 0.07304, 0.067001, 0.078324, 0.07555]"
CCC(C)NC(=O)CSc1nn(-c2ccccc2)c(=O)[nH]1,"[-0.323585, -0.138166, 0.217381, -0.393212, -0.461428, 0.582148, -0.552938, -0.27988, -0.017574, 0.263726, -0.357798, -0.032628, 0.182621, -0.188473, -0.081343, -0.123357, -0.079527, -0.194804, 0.596713, -0.56355, -0.432688, 0.101952, 0.098494, 0.104463, 0.071935, 0.074772, 0.060859, 0.114351, 0.112113, 0.118024, 0.310292, 0.142365, 0.14516, 0.117719, 0.108146, 0.102147, 0.108279, 0.128689, 0.358603]"
S(c1nccn1C)c1n(CC)c(C)nc1[N+]([O-])=O,"[-0.030338, 0.196842, -0.44378, -0.053484, -0.149595, 0.055071, -0.230004, 0.04409, -0.040789, 0.021862, -0.355248, 0.386558, -0.434779, -0.481331, 0.079142, 0.594899, -0.409348, -0.422297, 0.123703, 0.141366, 0.141403, 0.12028, 0.124508, 0.102121, 0.088695, 0.113185, 0.11778, 0.129588, 0.153841, 0.163412, 0.152649]"
CN(Cc1n[nH]c(=O)[nH]1)c1ncccc1C(F)(F)F,"[-0.216559, -0.215371, -0.104865, 0.306442, -0.322167, -0.283735, 0.648173, -0.612117, -0.458536, 0.328198, -0.365456, 0.124592, -0.144445, -0.01817, -0.243325, 0.783109, -0.253367, -0.248946, -0.250239, 0.092213, 0.108714, 0.111621, 0.089781, 0.114114, 0.332204, 0.349534, 0.093419, 0.129357, 0.125829]"
Cc1c(NC(=O)C2CC2(Cl)Cl)c(=O)n(-c2ccccc2)n1C,"[-0.385397, 0.161598, -0.068992, -0.388327, 0.580984, -0.553343, -0.215745, -0.278923, 0.235777, -0.116, -0.114549, 0.407515, -0.515428, -0.14226, 0.17718, -0.16869, -0.078847, -0.122427, -0.081475, -0.186532, -0.034329, -0.238441, 0.147343, 0.138351, 0.142592, 0.318176, 0.159658, 0.161393, 0.157799, 0.121032, 0.107545, 0.104574, 0.106645, 0.115117, 0.098556, 0.125892, 0.121979]"
CCC1C(C(=O)O)CCC(=O)N1c1nc(C)co1,"[-0.319658, -0.137638, 0.121498, -0.179523, 0.670099, -0.548294, -0.547767, -0.126932, -0.263269, 0.567341, -0.505863, -0.2891, 0.485823, -0.514886, 0.219501, -0.37609, -0.129424, -0.190344, 0.104948, 0.10175, 0.106994, 0.087663, 0.084578, 0.073621, 0.116176, 0.421242, 0.086686, 0.097186, 0.123786, 0.129729, 0.12911, 0.129631, 0.128966, 0.142459]"
COc1ccc(Nc2ccc(C(=O)O)o2)cc1OC,"[-0.130553, -0.235705, 0.121556, -0.169169, -0.203389, 0.243488, -0.391588, 0.400045, -0.330612, -0.129914, 0.007826, 0.5945, -0.562415, -0.563011, -0.198936, -0.302031, 0.166929, -0.225529, -0.136799, 0.090811, 0.091814, 0.103517, 0.135435, 0.115025, 0.32526, 0.164146, 0.154377, 0.427173, 0.14577, 0.092172, 0.106012, 0.093796]"
CN1c2ncccc2C(=O)NC12CCN(C(=O)C1CCCO1)CC2,"[-0.205705, -0.189169, 0.332099, -0.412266, 0.127882, -0.2064, -0.013702, -0.197917, 0.556884, -0.582034, -0.489803, 0.362641, -0.255865, -0.011939, -0.179984, 0.433999, -0.537905, 0.083747, -0.177976, -0.152319, 0.071187, -0.307415, -0.011152, -0.259153, 0.113245, 0.105784, 0.100507, 0.084621, 0.121572, 0.117071, 0.311165, 0.108432, 0.118246, 0.08105, 0.064684, 0.065507, 0.088441, 0.087815, 0.084538, 0.080294, 0.059125, 0.046317, 0.059237, 0.096047, 0.117386, 0.111182]"
O=C1N(CC#C)N=C(c2cc(OC)c(OC)cc2)C2C1CCCC2,"[-0.511696, 0.467618, -0.03877, -0.013289, 0.017233, -0.373897, -0.302553, 0.165078, 0.03238, -0.241998, 0.16007, -0.199126, -0.128731, 0.141031, -0.187753, -0.136817, -0.219369, -0.140277, -0.052417, -0.113782, -0.139171, -0.12445, -0.125876, -0.148398, 0.114457, 0.115965, 0.248633, 0.133306, 0.092924, 0.091369, 0.095044, 0.110381, 0.097043, 0.098484, 0.122853, 0.108307, 0.084462, 0.101059, 0.080113, 0.081, 0.071019, 0.071099, 0.070437, 0.071167, 0.078912, 0.076923]"
COc1cc(Cl)nnc1Oc1ccccc1O,"[-0.135513, -0.163726, 0.189263, -0.275721, 0.266852, -0.094084, -0.241755, -0.201307, 0.257178, -0.234866, 0.110448, -0.167502, -0.119056, -0.087554, -0.211886, 0.228528, -0.471558, 0.122276, 0.112477, 0.111074, 0.15733, 0.128026, 0.10898, 0.107904, 0.132208, 0.371984]"
COc1cc(C)c(Cl)c(C)c1OCCN1CCNCC1,"[-0.132335, -0.188932, 0.163124, -0.281958, 0.118368, -0.364319, 0.011337, -0.118265, 0.020564, -0.357745, 0.085583, -0.265517, 0.05676, -0.070144, -0.221186, -0.061874, -0.010353, -0.438094, -0.008864, -0.057312, 0.096203, 0.112866, 0.103085, 0.127252, 0.123476, 0.118474, 0.117565, 0.121743, 0.121132, 0.12519, 0.072321, 0.064295, 0.056032, 0.071671, 0.060596, 0.069317, 0.053618, 0.065479, 0.211183, 0.063963, 0.061585, 0.052664, 0.051457]"
COC(=O)C(c1c(Cl)cccc1Cl)N1CCNCC1,"[-0.115169, -0.26215, 0.554785, -0.517301, -0.055113, -0.061506, 0.125103, -0.091918, -0.168112, -0.045936, -0.161448, 0.115542, -0.069344, -0.187482, -0.06016, -0.009738, -0.448076, 0.001654, -0.059471, 0.10842, 0.094607, 0.105065, 0.101023, 0.129182, 0.116482, 0.127312, 0.042971, 0.065267, 0.064378, 0.07976, 0.247743, 0.052172, 0.040012, 0.074321, 0.067126]"
O=C(NCCC1OCCO1)C1CC(=O)N(Cc2ccccc2F)C1,"[-0.562926, 0.535697, -0.430883, 0.050076, -0.26967, 0.36913, -0.337819, 0.035641, 0.035771, -0.346477, -0.093025, -0.281845, 0.520519, -0.575398, -0.16316, -0.038632, -0.05191, -0.112072, -0.120065, -0.070422, -0.229648, 0.243056, -0.161255, -0.044642, 0.29714, 0.068278, 0.068454, 0.1032, 0.101239, 0.03779, 0.078048, 0.058183, 0.059388, 0.072442, 0.095308, 0.121587, 0.124282, 0.092272, 0.096976, 0.117995, 0.108241, 0.108003, 0.13884, 0.071301, 0.080992]"
S=C(OCC)/C=C/c1c(OC)ccc(OC)c1,"[-0.458853, 0.343236, -0.191489, 0.112995, -0.363577, -0.208944, -0.01679, 0.002567, 0.196495, -0.201124, -0.128679, -0.214666, -0.207719, 0.234862, -0.220347, -0.129298, -0.228966, 0.065917, 0.067171, 0.115622, 0.115811, 0.117506, 0.126631, 0.099361, 0.09501, 0.110146, 0.095797, 0.122524, 0.122715, 0.092957, 0.107908, 0.093052, 0.132169]"
O=C1c2c(c(CO)c(/C=C\CO)cc2)OC1C(O)(C)C,"[-0.458367, 0.398511, -0.172623, 0.212082, -0.111407, 0.10055, -0.537417, 0.123627, -0.151104, -0.143327, 0.132293, -0.56658, -0.181945, -0.046333, -0.239461, -0.017379, 0.40161, -0.57907, -0.422338, -0.447924, 0.075106, 0.061773, 0.370683, 0.111376, 0.108135, 0.074377, 0.046304, 0.381221, 0.114623, 0.116504, 0.1018, 0.381846, 0.12455, 0.125489, 0.134124, 0.127806, 0.120854, 0.130033]"
Clc1cc(NN2C=NC(C)C2c2cc(C(=O)N)ccc2)ccc1,"[-0.149068, 0.17974, -0.277811, 0.228749, -0.31546, -0.068503, 0.143431, -0.417585, 0.180435, -0.381052, 0.009941, 0.071645, -0.15982, -0.038053, 0.603402, -0.593143, -0.699809, -0.128775, -0.079575, -0.123394, -0.205153, -0.046676, -0.208029, 0.138344, 0.26676, 0.120499, 0.058093, 0.115613, 0.117381, 0.113113, 0.07375, 0.120476, 0.343353, 0.350681, 0.109036, 0.106169, 0.10379, 0.096849, 0.112561, 0.128093]"
Cc1ccc(S(=O)(=O)NCC2OCC(N)C2O)cc1,"[-0.385385, 0.18422, -0.157407, -0.073691, -0.12504, 1.164588, -0.576637, -0.5868, -0.55187, -0.035281, 0.110297, -0.309649, 0.009731, 0.136913, -0.728295, 0.165744, -0.578307, -0.075891, -0.156594, 0.124358, 0.12339, 0.127435, 0.119449, 0.120884, 0.313776, 0.081082, 0.07376, 0.058648, 0.073868, 0.056159, 0.045412, 0.291807, 0.296112, 0.046478, 0.37836, 0.118585, 0.119791]"
CCCNC(=O)[C@@H](C)N=C(N)NC1CCCCC1,"[-0.325952, -0.103528, 0.031007, -0.406576, 0.521418, -0.600581, 0.112477, -0.37428, -0.573454, 0.5726, -0.718655, -0.492772, 0.175624, -0.19235, -0.118127, -0.124998, -0.120366, -0.183018, 0.099822, 0.090628, 0.103778, 0.071729, 0.076333, 0.076795, 0.058941, 0.266719, 0.053178, 0.115551, 0.110126, 0.117009, 0.333935, 0.327421, 0.277534, 0.04403, 0.075353, 0.075824, 0.062596, 0.066888, 0.064366, 0.065323, 0.06623, 0.069042, 0.076211, 0.076169]"
[O-][n+]1c([C@@H]2c3c(ccc(C#N)c3)OC(C)(C)[C@H]2O)cccc1,"[-0.52024, 0.330938, 0.092647, -0.105529, -0.041888, 0.239382, -0.198526, -0.095057, 0.020722, 0.277335, -0.466346, -0.125172, -0.269236, 0.311343, -0.421777, -0.42223, 0.138978, -0.532699, -0.15345, -0.096735, -0.106455, -0.069979, 0.112237, 0.138808, 0.127074, 0.125998, 0.130633, 0.132207, 0.12581, 0.124905, 0.134266, 0.123386, 0.043869, 0.384475, 0.128778, 0.121205, 0.127772, 0.132549]"
O=S(=O)(C[C@H](O)C(Cl)(Cl)Cl)NNc1ccccc1,"[-0.571698, 1.198604, -0.564179, -0.389596, 0.1726, -0.530766, 0.266902, -0.091024, -0.096992, -0.118061, -0.432007, -0.250597, 0.192909, -0.197179, -0.071537, -0.132617, -0.071164, -0.20589, 0.167592, 0.166512, 0.080204, 0.347938, 0.304922, 0.264195, 0.114432, 0.109339, 0.10532, 0.107726, 0.12411]"
CCCC(c1cccs1)n1c(N)cc(=O)[nH]c1=O,"[-0.323303, -0.070561, -0.188457, 0.127894, -0.045601, -0.177434, -0.115052, -0.193722, 0.094666, -0.276238, 0.461555, -0.645528, -0.543756, 0.605861, -0.601379, -0.498015, 0.652557, -0.57316, 0.10087, 0.097564, 0.104255, 0.061457, 0.062092, 0.096896, 0.098699, 0.076142, 0.130547, 0.122922, 0.154192, 0.35694, 0.330024, 0.171529, 0.345544]"
COC(=O)c1cnc(Br)c(Cl)c1,"[-0.128433, -0.243936, 0.570368, -0.517821, -0.095036, 0.114075, -0.311986, 0.20123, -0.084281, 0.069624, -0.070787, -0.085088, 0.107875, 0.107864, 0.114612, 0.108158, 0.143562]"
S(SC(=S)N(CC)CC)(=O)(=O)c1c([N+]([O-])=O)cccc1,"[1.003379, -0.148926, 0.215389, -0.404164, -0.032728, 0.022067, -0.352093, 0.012063, -0.361355, -0.493549, -0.522224, -0.126889, 0.064799, 0.571994, -0.352921, -0.357985, -0.115879, -0.044679, -0.064395, -0.065818, 0.084056, 0.081149, 0.114289, 0.124334, 0.110126, 0.085489, 0.07625, 0.124947, 0.110186, 0.121851, 0.145336, 0.122274, 0.123995, 0.129633]"
O1C2(C)C1CC1(C)C(C(O)(C(C)C)CC1)C(O)C2,"[-0.336204, 0.284016, -0.419073, 0.077061, -0.228588, 0.185747, -0.394859, -0.155462, 0.310277, -0.599425, 0.013935, -0.359963, -0.348749, -0.221905, -0.174125, 0.247077, -0.551126, -0.285824, 0.121013, 0.12138, 0.122468, 0.062587, 0.090428, 0.077372, 0.105415, 0.104742, 0.105383, 0.092222, 0.36762, 0.061755, 0.096431, 0.113201, 0.101924, 0.095388, 0.105854, 0.105975, 0.078483, 0.088348, 0.066625, 0.078139, 0.021667, 0.362582, 0.099258, 0.110928]"
CCOC(=O)C1CCCCN1c1c(-c2ccccc2)c(=O)c1=O,"[-0.366041, 0.124996, -0.290689, 0.557822, -0.51177, -0.01905, -0.164048, -0.11941, -0.150384, -0.02602, -0.0385, 0.052143, -0.12771, 0.095696, -0.132382, -0.094563, -0.0975, -0.093074, -0.137487, 0.288557, -0.44863, 0.272716, -0.381996, 0.118911, 0.118489, 0.11566, 0.066216, 0.068215, 0.104178, 0.093953, 0.090047, 0.083927, 0.076452, 0.094564, 0.081464, 0.08017, 0.073647, 0.112258, 0.108946, 0.105782, 0.107612, 0.106832]"
COC(=O)C1CC2(CCN(C(=O)OC(C)(C)C)C2)O1,"[-0.125129, -0.254587, 0.557083, -0.519876, 0.082544, -0.2837, 0.321112, -0.237314, -0.007513, -0.225117, 0.664443, -0.599391, -0.362107, 0.45618, -0.438391, -0.440221, -0.423835, -0.102966, -0.364264, 0.105923, 0.110297, 0.104845, 0.087627, 0.119795, 0.113864, 0.112206, 0.097712, 0.082136, 0.065684, 0.127968, 0.123853, 0.12028, 0.126365, 0.123731, 0.128859, 0.121243, 0.120563, 0.121831, 0.091047, 0.097221]"
CC(C)(NS(=O)(=O)c1cnc(O)c(Cl)c1)C(=O)O,"[-0.416035, 0.257233, -0.414029, -0.590506, 1.183867, -0.565878, -0.572169, -0.180815, 0.1265, -0.415463, 0.438327, -0.47936, 0.003593, -0.063966, -0.073163, 0.625253, -0.525313, -0.537737, 0.137513, 0.124081, 0.130731, 0.12389, 0.128446, 0.133132, 0.309748, 0.113978, 0.424212, 0.1464, 0.42753]"
O=C1N2C(=NC(C)(C)C2)C(O)(c2ccccc2)c2c1cccc2,"[-0.522857, 0.488879, -0.194865, 0.270302, -0.476029, 0.343672, -0.408991, -0.405254, -0.093717, 0.205876, -0.536139, 0.013393, -0.130337, -0.08631, -0.103877, -0.091666, -0.129528, 0.027298, -0.095136, -0.081009, -0.101364, -0.069243, -0.110397, 0.121512, 0.121965, 0.123016, 0.121848, 0.11843, 0.121528, 0.101616, 0.094583, 0.379226, 0.102547, 0.104452, 0.104583, 0.107164, 0.109713, 0.115385, 0.11239, 0.111174, 0.11617]"
O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1c1cccnc1,"[-0.574408, 0.71097, -0.576077, -0.282122, -0.10212, -0.120117, -0.122291, -0.108319, -0.154109, -0.044493, 0.156926, -0.195439, -0.194281, 0.16775, -0.339215, -0.1032, 0.046844, -0.092688, -0.14593, 0.079498, -0.351741, 0.03888, 0.426503, 0.128327, 0.117868, 0.074219, 0.075735, 0.077127, 0.076727, 0.08496, 0.07872, 0.080957, 0.082489, 0.060856, 0.067099, 0.084578, 0.083471, 0.086563, 0.08603, 0.065124, 0.071868, 0.112285, 0.117908, 0.081979, 0.084291]"
Cc1nc2ccccc2n1NC(=O)NCC1CCCC1,"[-0.424245, 0.364096, -0.487407, 0.14985, -0.15806, -0.117532, -0.103953, -0.174916, 0.068228, -0.021252, -0.383238, 0.650058, -0.556282, -0.472373, -0.001622, 0.011754, -0.15571, -0.11569, -0.110217, -0.159513, 0.146644, 0.142973, 0.154717, 0.121316, 0.101455, 0.104797, 0.115753, 0.291455, 0.294859, 0.061518, 0.078287, 0.055156, 0.072512, 0.073385, 0.061338, 0.06226, 0.060434, 0.06197, 0.066813, 0.070384]"
CC(C)C1C=CCN1c1nc(CCN)nc2ccccc12,"[-0.365922, 0.079536, -0.359732, 0.095361, -0.152323, -0.122398, -0.015945, -0.277322, 0.351138, -0.472808, 0.436868, -0.266855, 0.089475, -0.693929, -0.447348, 0.243982, -0.170627, -0.06402, -0.100227, -0.096889, -0.102318, 0.103016, 0.106505, 0.100984, 0.052971, 0.10558, 0.096271, 0.105941, 0.046868, 0.122137, 0.119012, 0.072867, 0.077236, 0.10018, 0.104612, 0.057253, 0.062877, 0.262376, 0.276947, 0.124642, 0.110517, 0.112094, 0.091416]"
O=c1ccn(C2OC(CCF)C(O)C(O)C2O)c(=O)[nH]1,"[-0.566652, 0.601798, -0.359183, 0.100675, -0.190933, 0.218537, -0.321655, 0.163436, -0.23149, 0.121465, -0.214049, 0.11873, -0.537848, 0.115828, -0.569177, 0.111509, -0.540437, 0.651441, -0.57979, -0.48153, 0.164123, 0.112291, 0.089867, 0.029615, 0.102907, 0.112896, 0.054942, 0.051288, 0.048578, 0.37178, 0.066811, 0.393677, 0.06069, 0.378393, 0.351465]"
O=C1NC2CCCN=C2N1CCN1CCOCC1,"[-0.588172, 0.624297, -0.496217, 0.104826, -0.160742, -0.14651, 0.022082, -0.447995, 0.295836, -0.227711, -0.036642, -0.069813, -0.189906, -0.076459, 0.034717, -0.297537, 0.030377, -0.071276, 0.341617, 0.071901, 0.085814, 0.078968, 0.075988, 0.077254, 0.069468, 0.059671, 0.078098, 0.075902, 0.069433, 0.070605, 0.087081, 0.066031, 0.07258, 0.046723, 0.045303, 0.075421, 0.084226, 0.064762]"
Oc1cccc(Cl)c1I,"[-0.469749, 0.319241, -0.214553, -0.047853, -0.198669, 0.154776, -0.109825, -0.166374, -0.036053, 0.379377, 0.137868, 0.117137, 0.134678]"
Clc1c(-c2[nH]c3n[nH]c(=S)n3c(=O)c2C#N)ccc(Cl)c1,"[-0.071639, 0.145372, -0.076721, 0.265358, -0.330198, 0.416763, -0.337552, -0.168483, 0.3391, -0.483347, -0.21535, 0.54731, -0.444099, -0.246938, 0.302477, -0.424666, -0.06442, -0.15573, 0.184212, -0.098871, -0.207652, 0.356486, 0.339633, 0.12984, 0.142109, 0.157005]"
COc1cc(C#N)cc(I)c1OC(C)=O,"[-0.133751, -0.209731, 0.177816, -0.201312, 0.078059, 0.278915, -0.433769, -0.138717, -0.019747, -0.021943, 0.141899, -0.299004, 0.692153, -0.502694, -0.512145, 0.0953, 0.111789, 0.096249, 0.158498, 0.140257, 0.168943, 0.173425, 0.159511]"
COC(=O)c1nc2ccccc2c(OC)c1Br,"[-0.124917, -0.235558, 0.553043, -0.511322, 0.096688, -0.352295, 0.215536, -0.156971, -0.074529, -0.084154, -0.113503, -0.054595, 0.215553, -0.231972, -0.126178, -0.066424, -0.050459, 0.107434, 0.109421, 0.114148, 0.128828, 0.110763, 0.11315, 0.117108, 0.115228, 0.091642, 0.094334]"
Nc1ncn(Cc2ccccc2)c1S(N)(=O)=O,"[-0.65683, 0.408043, -0.492952, 0.138339, 0.032092, -0.070983, 0.066998, -0.149483, -0.089458, -0.096944, -0.088723, -0.137113, -0.321784, 1.22978, -0.809288, -0.601299, -0.597734, 0.337748, 0.342057, 0.118881, 0.101191, 0.094893, 0.111414, 0.103912, 0.104065, 0.104997, 0.107802, 0.356426, 0.353951]"
S1(=O)(=O)c2c(cccc2)NC(=S)CC1c1ccccc1,"[1.054739, -0.569215, -0.562089, -0.188433, 0.223966, -0.174644, -0.044799, -0.098393, -0.064391, -0.329543, 0.33182, -0.475852, -0.223951, -0.157097, 0.083612, -0.137279, -0.08474, -0.097469, -0.087524, -0.133292, 0.138939, 0.115579, 0.120212, 0.129853, 0.317713, 0.13785, 0.113757, 0.127803, 0.115553, 0.104144, 0.106586, 0.106984, 0.099603]"
C=C[C@@]1(C)CC[C@@H]2C(=C[C@H](O)[C@H]3[C@@]2(C)[C@H](O)CC[C@@]3(C)C(=O)O)[C@H]1O,"[-0.323889, -0.064978, 0.111906, -0.379645, -0.171154, -0.150123, -0.048129, -0.001452, -0.225456, 0.246947, -0.575227, -0.123565, 0.075944, -0.385191, 0.199905, -0.548748, -0.208508, -0.168677, 0.032524, -0.379601, 0.643131, -0.528828, -0.516153, 0.163661, -0.54404, 0.128584, 0.134901, 0.080834, 0.106864, 0.105046, 0.107392, 0.080722, 0.076658, 0.078744, 0.073017, 0.064996, 0.103036, 0.018854, 0.34425, 0.066169, 0.10355, 0.12237, 0.101638, 0.048108, 0.354902, 0.084468, 0.092049, 0.092792, 0.077654, 0.131126, 0.122888, 0.120851, 0.422745, 0.063371, 0.360767]"
Cc1nnc(C(C)Sc2nnc(N(C)C)n2C(C)C)o1,"[-0.441777, 0.446453, -0.328799, -0.294559, 0.327718, -0.00166, -0.359542, -0.07785, 0.196269, -0.295074, -0.334043, 0.317562, -0.161766, -0.219625, -0.21582, -0.144691, 0.231427, -0.386712, -0.391034, -0.230572, 0.159512, 0.161916, 0.158883, 0.124753, 0.128466, 0.11847, 0.131377, 0.106664, 0.094326, 0.107312, 0.107407, 0.091793, 0.106633, 0.053473, 0.119865, 0.10748, 0.127106, 0.110277, 0.121177, 0.1272]"
Cc1cnc(C)c(N2CCC(C)(O)C(Cc3ccccc3)C2)n1,"[-0.395814, 0.269632, -0.057536, -0.333849, 0.191131, -0.39481, 0.234019, -0.207795, -0.015248, -0.254836, 0.371324, -0.438773, -0.580586, -0.074356, -0.192, 0.120541, -0.155708, -0.09727, -0.116429, -0.098464, -0.152524, -0.045295, -0.381519, 0.126605, 0.127998, 0.126125, 0.100129, 0.124813, 0.130251, 0.124421, 0.073194, 0.067794, 0.091899, 0.094932, 0.115914, 0.122339, 0.11093, 0.380073, 0.058569, 0.089426, 0.088045, 0.10505, 0.099382, 0.098538, 0.099775, 0.100612, 0.075256, 0.074095]"
CCn1c(=NC(=O)c2ccno2)sc2c(OC)ccc(OC)c12,"[-0.351231, 0.035138, -0.061159, 0.318897, -0.532265, 0.517074, -0.521088, 0.105163, -0.234162, 0.02821, -0.218006, -0.038573, 0.042088, -0.133831, 0.215043, -0.199362, -0.129694, -0.224006, -0.213362, 0.167015, -0.184134, -0.131769, 0.048166, 0.119376, 0.107143, 0.116086, 0.083577, 0.086921, 0.172159, 0.142151, 0.097399, 0.11299, 0.097602, 0.127018, 0.126708, 0.098322, 0.111061, 0.097335]"
s1c(N)[n+](CC(=O)N(c2ccccc2)C(C)C)cc1,"[0.14358, 0.343264, -0.576948, -0.010102, -0.156423, 0.48464, -0.539433, -0.223905, 0.180265, -0.162396, -0.081185, -0.09069, -0.080075, -0.159849, 0.224386, -0.393962, -0.394815, -0.029033, -0.208469, 0.358889, 0.376923, 0.14302, 0.131297, 0.12403, 0.113364, 0.112284, 0.113821, 0.124388, 0.041252, 0.116744, 0.120729, 0.13149, 0.121582, 0.130365, 0.119838, 0.157939, 0.193193]"
s1c2c(c(C(=O)OCC)c1NC(=O)C)C1CCN2CC1,"[0.001461, 0.031543, -0.003642, -0.259907, 0.590252, -0.54904, -0.268193, 0.118972, -0.366931, 0.188005, -0.401967, 0.647983, -0.559813, -0.482985, 0.009163, -0.174871, -0.023863, -0.233966, -0.022243, -0.180875, 0.066708, 0.06675, 0.116349, 0.115801, 0.118385, 0.318699, 0.160726, 0.154081, 0.154391, 0.071405, 0.078104, 0.076029, 0.071641, 0.071517, 0.070351, 0.071423, 0.079429, 0.079129]"
CCOC(=O)c1c(S(C)(=O)=O)nn2c(C)cc(C)nc12,"[-0.3755, 0.125355, -0.298752, 0.630747, -0.520799, -0.242348, -0.013926, 1.153453, -0.526191, -0.578805, -0.589778, -0.293022, 0.089394, 0.289447, -0.4112, -0.32451, 0.37219, -0.411534, -0.414435, 0.266466, 0.120281, 0.114211, 0.119079, 0.070602, 0.069919, 0.18581, 0.183793, 0.19608, 0.148916, 0.149115, 0.151132, 0.150569, 0.135264, 0.140138, 0.138839]"
O=C(N(CC)CC)[C@]1(c2ccccc2)[C@H](CN=[N+]=[N-])C1,"[-0.548645, 0.456511, -0.182383, 0.038425, -0.359983, 0.026657, -0.35595, -0.037406, 0.070185, -0.137032, -0.091836, -0.10984, -0.093192, -0.148273, -0.052685, -0.006228, -0.291067, 0.389142, -0.285163, -0.275899, 0.071044, 0.070723, 0.112678, 0.104279, 0.114826, 0.06311, 0.070646, 0.108376, 0.109104, 0.115704, 0.11169, 0.105999, 0.103662, 0.103877, 0.105115, 0.09628, 0.093393, 0.083534, 0.125988, 0.124636]"
CCC(CO)N(CC(C)C(=O)O)S(C)(=O)=O,"[-0.324671, -0.126414, 0.08751, 0.068789, -0.578562, -0.357126, -0.034525, -0.095814, -0.336737, 0.669629, -0.577738, -0.535752, 1.213271, -0.529189, -0.576337, -0.592091, 0.104981, 0.108257, 0.104983, 0.080774, 0.080065, 0.064874, 0.067343, 0.052597, 0.360951, 0.091243, 0.076005, 0.091519, 0.120174, 0.109098, 0.120026, 0.423417, 0.19103, 0.183234, 0.195186]"
[O-][N+](=O)c1c2no[n+]([O-])c2c(N(CCO)CCO)cc1,"[-0.441327, 0.586843, -0.400848, -0.048387, 0.12266, -0.220471, -0.008137, 0.403919, -0.366574, -0.065839, 0.193811, -0.049786, -0.092167, 0.090822, -0.551468, -0.088659, 0.097466, -0.536833, -0.242915, -0.048964, 0.092989, 0.096139, 0.066031, 0.069606, 0.384215, 0.096641, 0.095762, 0.060532, 0.077143, 0.349223, 0.133876, 0.144695]"
Cc1sc(NC(=O)c2ccccc2)c(CNC(C)C)c1C,"[-0.346735, 0.015318, -0.039103, 0.087732, -0.389354, 0.548926, -0.554059, -0.037013, -0.11356, -0.090112, -0.090582, -0.091481, -0.107261, -0.097697, 0.011712, -0.474526, 0.251588, -0.382411, -0.409041, 0.033955, -0.345277, 0.11951, 0.127587, 0.119202, 0.289602, 0.114585, 0.109088, 0.104473, 0.110493, 0.11436, 0.051676, 0.066427, 0.235107, 0.032914, 0.113231, 0.112275, 0.108256, 0.110295, 0.108639, 0.1203, 0.112651, 0.119487, 0.118821]"
Cc1ccc(-c2nc(CC(=O)n3ncc(C#N)c3N)cs2)cc1,"[-0.377216, 0.167609, -0.159886, -0.116002, 0.019887, 0.161167, -0.396253, 0.247908, -0.318481, 0.571909, -0.472049, -0.06416, -0.30305, 0.036924, -0.2142, 0.305111, -0.476739, 0.37444, -0.627244, -0.27713, 0.047107, -0.10806, -0.154972, 0.118123, 0.122057, 0.120019, 0.110715, 0.105019, 0.149503, 0.154314, 0.141032, 0.350103, 0.369934, 0.167201, 0.113048, 0.112316]"
Cc1ccccc1-n1nc(C(C)(C)N)c(=O)cc1C,"[-0.369931, 0.10353, -0.151544, -0.086764, -0.094347, -0.148594, 0.074696, 0.02911, -0.202944, 0.0412, 0.357954, -0.425452, -0.401638, -0.745523, 0.382624, -0.52475, -0.353554, 0.258406, -0.405556, 0.126851, 0.120906, 0.127311, 0.113721, 0.107754, 0.111663, 0.125877, 0.118067, 0.116224, 0.109675, 0.108975, 0.108604, 0.116336, 0.284859, 0.289387, 0.152016, 0.141499, 0.146168, 0.137181]"
N#Cc1cc(Cl)c(N2CCc3ccccc3C2)cc1C#N,"[-0.404391, 0.27583, 0.04692, -0.145751, 0.092672, -0.051446, 0.136855, -0.211775, -0.028373, -0.1832, 0.065398, -0.15441, -0.105301, -0.107909, -0.148459, 0.033833, -0.057428, -0.14889, 0.041529, 0.268812, -0.405474, 0.152242, 0.046185, 0.082383, 0.090775, 0.097207, 0.107453, 0.103622, 0.104701, 0.110753, 0.085148, 0.056455, 0.154034]"
S1(=O)(=O)N(C)c2c(scc2)C(=NNc2ccc(F)cc2)C1,"[1.182641, -0.578871, -0.556938, -0.246584, -0.189987, 0.1789, -0.207284, 0.069585, -0.154737, -0.197047, 0.175323, -0.207465, -0.188241, 0.182231, -0.17302, -0.213106, 0.274316, -0.173164, -0.212609, -0.159246, -0.373036, 0.12724, 0.110161, 0.116448, 0.159732, 0.139537, 0.240765, 0.122589, 0.138851, 0.14316, 0.115894, 0.1856, 0.168361]"
CC(C)C(O)(C(=O)OCC1=CCN(C)CC1)c1ccccc1,"[-0.37547, 0.073245, -0.352208, 0.142218, -0.540735, 0.524286, -0.514734, -0.254543, 0.028022, 0.056644, -0.189124, -0.012051, -0.180634, -0.22992, -0.020198, -0.188531, 0.025722, -0.132011, -0.092765, -0.103894, -0.098562, -0.125298, 0.107649, 0.105217, 0.101188, 0.058732, 0.111349, 0.103373, 0.107164, 0.375136, 0.079708, 0.084391, 0.109278, 0.074198, 0.053195, 0.074464, 0.097052, 0.099203, 0.044556, 0.0721, 0.092709, 0.088728, 0.102094, 0.102142, 0.101021, 0.105439, 0.110456]"
COc1cc(C)c(C(O)Cn2cc(N)cn2)c(OC)c1,"[-0.130025, -0.211865, 0.295527, -0.352536, 0.175108, -0.37021, -0.201963, 0.217381, -0.551894, -0.108323, 0.186601, -0.244377, 0.187254, -0.672959, -0.159847, -0.340855, 0.249035, -0.197644, -0.124033, -0.382485, 0.096578, 0.0959, 0.108869, 0.118114, 0.11467, 0.114053, 0.115742, 0.044165, 0.380306, 0.097305, 0.106415, 0.140895, 0.315239, 0.319604, 0.127601, 0.096109, 0.098548, 0.109169, 0.138827]"
Cc1ccc2c(C)nc(N=C(N)NC(=O)Cc3ccccc3)nc2c1,"[-0.379724, 0.188464, -0.174727, -0.100184, -0.108709, 0.347028, -0.414422, -0.483852, 0.566039, -0.64247, 0.651705, -0.662829, -0.47488, 0.607481, -0.531843, -0.321544, 0.112205, -0.162103, -0.085994, -0.10518, -0.087179, -0.151803, -0.506032, 0.253443, -0.244135, 0.122732, 0.122771, 0.122196, 0.11389, 0.102712, 0.133515, 0.136476, 0.136829, 0.328624, 0.347064, 0.30999, 0.132502, 0.134245, 0.111543, 0.107036, 0.104647, 0.107135, 0.11493, 0.122408]"
COc1ccc(-n2c(=O)c3ccccc3n(C(C)C(N)=O)c2=O)cc1,"[-0.134152, -0.213897, 0.25994, -0.23393, -0.124713, 0.153865, -0.24975, 0.505871, -0.513438, -0.158601, -0.071361, -0.12784, -0.05164, -0.17612, 0.207677, -0.2107, 0.042802, -0.376082, 0.584194, -0.695205, -0.551069, 0.586367, -0.552424, -0.132491, -0.210323, 0.096395, 0.097245, 0.10963, 0.120333, 0.132275, 0.116034, 0.1117, 0.110747, 0.117739, 0.102247, 0.118558, 0.134119, 0.126565, 0.350513, 0.340496, 0.12814, 0.130288]"
COc1ccc(C)c2c(C3(CN)CC3)c(C)n(C)c12,"[-0.133611, -0.19933, 0.169691, -0.282722, -0.189239, 0.09622, -0.356328, -0.086595, -0.163162, 0.108301, 0.019494, -0.708482, -0.258635, -0.271361, 0.143535, -0.389236, -0.004001, -0.212897, -0.018721, 0.097201, 0.097573, 0.109805, 0.120889, 0.104973, 0.109609, 0.108908, 0.113472, 0.058921, 0.061592, 0.291248, 0.28994, 0.105679, 0.115862, 0.115632, 0.111189, 0.127915, 0.125637, 0.138653, 0.118017, 0.109037, 0.105325]"
Cc1[nH]c2cc(C3C=CCN3C(=O)C(C)(C)C)nn2c(=O)c1C,"[-0.400847, 0.277133, -0.345885, 0.279346, -0.401653, 0.184016, 0.092925, -0.15364, -0.130541, -0.012062, -0.19351, 0.457015, -0.55354, 0.164231, -0.376307, -0.381795, -0.36957, -0.350206, -0.004258, 0.453885, -0.520383, -0.164047, -0.323903, 0.143275, 0.134168, 0.142262, 0.341444, 0.15985, 0.086439, 0.136148, 0.128205, 0.073404, 0.079516, 0.103557, 0.119407, 0.118473, 0.110406, 0.105484, 0.118006, 0.105673, 0.110574, 0.11103, 0.108423, 0.127647, 0.110209]"
CNC(=O)Nc1nc(OC)nc(OC)c1SC,"[-0.152032, -0.425223, 0.686962, -0.576771, -0.463078, 0.445761, -0.536129, 0.585769, -0.224673, -0.121298, -0.569809, 0.444068, -0.202106, -0.122544, -0.304924, -0.040503, -0.352485, 0.106174, 0.104588, 0.090552, 0.308929, 0.274127, 0.102893, 0.101424, 0.10993, 0.102996, 0.109785, 0.10573, 0.146511, 0.131255, 0.134118]"
O=C(O)/C=C1\CN([C@H](C(=O)O)c2ccccc2Cl)CC[C@H]1S,"[-0.574276, 0.704453, -0.549176, -0.345158, 0.145043, -0.097672, -0.174309, -0.064784, 0.644944, -0.531103, -0.540728, 0.011095, -0.131995, -0.1001, -0.07651, -0.15653, 0.112819, -0.112334, -0.03454, -0.167448, 0.018942, -0.25978, 0.418685, 0.127506, 0.071594, 0.099858, 0.106412, 0.422692, 0.112062, 0.108813, 0.109159, 0.126361, 0.081289, 0.061012, 0.096703, 0.093321, 0.092675, 0.151003]"
BrCC12NC(Cc3ccccc31)c1ccccc12,"[-0.188743, -0.141054, 0.197362, -0.512933, 0.12472, -0.212069, 0.076695, -0.158352, -0.107747, -0.107396, -0.145955, -0.018957, 0.012438, -0.145261, -0.111471, -0.111024, -0.134315, -0.016257, 0.13154, 0.136769, 0.265474, 0.079157, 0.099027, 0.099821, 0.116707, 0.105777, 0.106739, 0.107372, 0.118732, 0.108201, 0.109169, 0.115834]"
Nc1c(Br)cc(Br)c(F)c1C(=O)O,"[-0.598259, 0.306596, -0.026614, -0.090312, -0.111407, -0.054172, -0.088462, 0.277514, -0.118436, -0.29916, 0.674545, -0.564714, -0.531266, 0.32318, 0.333388, 0.145342, 0.422238]"
COc1cccc2c(=O)c3c(oc12)CCC(OC)C3,"[-0.134256, -0.1905, 0.165927, -0.218714, -0.083782, -0.12065, -0.120909, 0.396083, -0.502285, -0.163632, 0.256514, -0.173925, 0.135257, -0.202734, -0.190277, 0.20283, -0.282801, -0.135699, -0.19964, 0.100116, 0.112908, 0.099533, 0.123648, 0.113861, 0.114774, 0.10806, 0.114125, 0.086159, 0.092303, 0.034069, 0.078033, 0.102799, 0.077235, 0.101139, 0.10443]"
CCCN=C(N)N1CCN(c2ccc(F)cc2)CC1,"[-0.327393, -0.095008, 0.042544, -0.542416, 0.511164, -0.718517, -0.2637, -0.035905, -0.042458, -0.183663, 0.159352, -0.167396, -0.217634, 0.268376, -0.175264, -0.217795, -0.179787, -0.049579, -0.034027, 0.096882, 0.096583, 0.097158, 0.066025, 0.068273, 0.04064, 0.055292, 0.324522, 0.312669, 0.079713, 0.062316, 0.066823, 0.090529, 0.116644, 0.137888, 0.138176, 0.112464, 0.083067, 0.061337, 0.098214, 0.063891]"
Cc1cc(C2CCN(C)CC2N)c(Br)s1,"[-0.356751, 0.107975, -0.237796, 0.027979, -0.054799, -0.162247, -0.028948, -0.183787, -0.22973, -0.070033, 0.16296, -0.708097, -0.066093, -0.063556, 0.006903, 0.125556, 0.134642, 0.12508, 0.130424, 0.056769, 0.084188, 0.084244, 0.036767, 0.066595, 0.073289, 0.097393, 0.097839, 0.074849, 0.057731, 0.048003, 0.280782, 0.28187]"
N#CC(Cc1cc(N)ccc1Cl)c1cc(N)ccc1Cl,"[-0.469268, 0.295745, -0.018729, -0.187164, 0.066848, -0.276817, 0.306647, -0.678469, -0.221775, -0.135044, 0.061454, -0.125033, 0.032048, -0.260753, 0.310772, -0.665, -0.213992, -0.130237, 0.055177, -0.111797, 0.11471, 0.093047, 0.10979, 0.127156, 0.322935, 0.331907, 0.124845, 0.121129, 0.122825, 0.323862, 0.322582, 0.126566, 0.124032]"
Cc1c(CN)cc2c(C3CC3)c(C(=O)O)oc2c1C,"[-0.365745, 0.063556, -0.009851, 0.031833, -0.678859, -0.181062, -0.052461, 0.012796, -0.022022, -0.225433, -0.224527, -0.018392, 0.612464, -0.555616, -0.537419, -0.173661, 0.14797, 0.016218, -0.351346, 0.120349, 0.121621, 0.120436, 0.071485, 0.066074, 0.273035, 0.278666, 0.105334, 0.09151, 0.119266, 0.11411, 0.116402, 0.118429, 0.428623, 0.119708, 0.118521, 0.127988]"
S1/C(=C\c2occc2)C(=O)N(c2cc3c(cc2)OCO3)C1=N,"[-0.062727, -0.084848, -0.158251, 0.209088, -0.141764, 0.055128, -0.195524, -0.212989, 0.491725, -0.498681, -0.21642, 0.186741, -0.265279, 0.167291, 0.15377, -0.190111, -0.169287, -0.255497, 0.228541, -0.253217, 0.381309, -0.654509, 0.14568, 0.12157, 0.147442, 0.158747, 0.161514, 0.139657, 0.125413, 0.076866, 0.070421, 0.338199]"
COc1cc(Br)cnc1C(OC)OC,"[-0.12701, -0.191243, 0.199032, -0.235026, 0.095182, -0.11167, -0.001983, -0.273936, 0.033735, 0.284478, -0.271663, -0.131565, -0.280889, -0.131012, 0.102367, 0.115769, 0.102053, 0.138777, 0.104686, 0.027047, 0.10842, 0.087236, 0.080968, 0.10989, 0.084505, 0.081851]"
CN1C(=O)C=C(C(F)(F)F)N(C)c2ccccc21,"[-0.214619, -0.110424, 0.526118, -0.549232, -0.279791, 0.001538, 0.736756, -0.240349, -0.238138, -0.242844, -0.122376, -0.227763, 0.093082, -0.171073, -0.092218, -0.098526, -0.169778, 0.090896, 0.108264, 0.123718, 0.115464, 0.159968, 0.120965, 0.120883, 0.095019, 0.122577, 0.10867, 0.110553, 0.122661]"
CN1CCN(CC(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)CC1,"[-0.233378, -0.181377, -0.049994, -0.056344, -0.190368, -0.172297, 0.422199, -0.45021, 0.043071, -0.202168, 0.044321, -0.214329, 0.196995, -0.386791, -0.23224, 0.196194, -0.386571, -0.213128, -0.223424, -0.217554, -0.05043, -0.051759, 0.069465, 0.095177, 0.100378, 0.062421, 0.05107, 0.084595, 0.068127, 0.07617, 0.110343, 0.07984, 0.080925, 0.048155, 0.075944, 0.078447, 0.105388, 0.106327, 0.104297, 0.080744, 0.079119, 0.103612, 0.10566, 0.105371, 0.077361, 0.07481, 0.077806, 0.086365, 0.076585, 0.087154, 0.063236, 0.050141, 0.082865, 0.061683]"
CCN1CCCC1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC,"[-0.356375, 0.012412, -0.250407, -0.023833, -0.140252, -0.178367, 0.101041, -0.037754, -0.415239, 0.579059, -0.580989, -0.222044, 0.251525, -0.448105, 0.016767, -0.093824, -0.180597, 0.038965, -0.099051, 0.185441, -0.228892, -0.12941, 0.110143, 0.104718, 0.103119, 0.058841, 0.058648, 0.051032, 0.07139, 0.068058, 0.075612, 0.082627, 0.074208, 0.051927, 0.06193, 0.077589, 0.312348, 0.391861, 0.148478, 0.109665, 0.101133, 0.086603]"
CCn1c(S(=O)(=O)CCC(=O)O)nc2c(=O)n(C)c(=O)n(C)c12,"[-0.364854, 0.017752, -0.032501, 0.059356, 1.075887, -0.580453, -0.573447, -0.276141, -0.247258, 0.707762, -0.564102, -0.549015, -0.339844, -0.082596, 0.478962, -0.513868, -0.201074, -0.197159, 0.570755, -0.557963, -0.122076, -0.214728, 0.197922, 0.128827, 0.113181, 0.125838, 0.099963, 0.086159, 0.15289, 0.150118, 0.140196, 0.134029, 0.435789, 0.122597, 0.116248, 0.12498, 0.141849, 0.116777, 0.119239]"
Cn1ccnc(Oc2ccccc2Br)c1=O,"[-0.232193, 0.015857, -0.069247, -0.022312, -0.364309, 0.278725, -0.225612, 0.212402, -0.176426, -0.078927, -0.09361, -0.122977, 0.011522, -0.084273, 0.365567, -0.52225, 0.121025, 0.121428, 0.133133, 0.123981, 0.111805, 0.143563, 0.111972, 0.11467, 0.126487]"
CC(=O)OCC1CCC(C2C(=O)OC(C)(C)OC2=O)=N1,"[-0.499101, 0.689046, -0.563842, -0.300406, 0.021428, 0.128991, -0.167691, -0.218472, 0.314853, -0.352943, 0.63008, -0.494885, -0.346694, 0.564685, -0.45817, -0.482587, -0.348603, 0.630286, -0.492295, -0.409997, 0.150985, 0.159919, 0.159262, 0.077107, 0.079571, 0.067838, 0.088223, 0.086513, 0.106621, 0.108896, 0.174277, 0.147054, 0.147209, 0.149744, 0.154654, 0.15459, 0.143855]"
S(Sc1nc(-c2cnccc2)n[nH]1)c1c(C(=O)OC)cccc1,"[-0.049655, -0.049365, 0.255692, -0.445361, 0.283796, -0.020938, 0.072548, -0.338402, 0.09521, -0.145077, -0.057872, -0.288138, -0.135508, 0.035445, -0.066213, 0.573156, -0.517731, -0.252659, -0.120039, -0.107821, -0.073419, -0.080273, -0.109598, 0.090363, 0.086354, 0.123429, 0.117952, 0.331846, 0.107542, 0.105466, 0.112343, 0.1252, 0.111912, 0.113801, 0.116011]"
O=C1C2=C(OC(N)=C(C#N)C2c2[nH]ccc2)CC(C)(C)C1,"[-0.472129, 0.47102, -0.220124, 0.273826, -0.2211, 0.444237, -0.663562, -0.265488, 0.302987, -0.490318, -0.004126, 0.128262, -0.263352, -0.054417, -0.2132, -0.255174, -0.27606, 0.258255, -0.39186, -0.391014, -0.320822, 0.360127, 0.354146, 0.096518, 0.292307, 0.109876, 0.124354, 0.138221, 0.117916, 0.1189, 0.112126, 0.114487, 0.110038, 0.106201, 0.117631, 0.11423, 0.115226, 0.121857]"
N#CC(C(=O)c1nc(N2CCCC2)ncc1Cl)c1ccccn1,"[-0.427258, 0.296815, -0.188528, 0.437834, -0.381854, 0.116873, -0.440868, 0.456381, -0.120635, -0.015121, -0.136877, -0.136753, -0.013854, -0.423742, 0.109181, -0.02386, -0.07897, 0.236077, -0.168493, -0.024731, -0.145991, 0.106447, -0.369314, 0.174283, 0.068806, 0.070636, 0.078148, 0.084871, 0.084084, 0.078536, 0.071626, 0.066389, 0.112689, 0.115356, 0.119643, 0.123443, 0.088728]"
Cc1ccc(-c2csc3nc(C)n(-n4c(C)ccc4C)c(=O)c23)o1,"[-0.412339, 0.290787, -0.291287, -0.219968, 0.162173, 0.031651, -0.235845, 0.10247, 0.173879, -0.456744, 0.417806, -0.439491, -0.11021, 0.001774, 0.150925, -0.388459, -0.269657, -0.273568, 0.151243, -0.389495, 0.47482, -0.476378, -0.18445, -0.200607, 0.13194, 0.140152, 0.136068, 0.15279, 0.155955, 0.160673, 0.150254, 0.1599, 0.15099, 0.120818, 0.142872, 0.12619, 0.134056, 0.13694, 0.126208, 0.144079, 0.121082]"
CC(C)CCn1nc2c(c(C#N)c1=O)CC(C)CC2,"[-0.365301, 0.131416, -0.363288, -0.186879, -0.052537, 0.074212, -0.240433, 0.146989, 0.090994, -0.136984, 0.310205, -0.431633, 0.423267, -0.543011, -0.208136, 0.085211, -0.364337, -0.15838, -0.185944, 0.104847, 0.105266, 0.100982, 0.045586, 0.102033, 0.102866, 0.103629, 0.081911, 0.086557, 0.090083, 0.09481, 0.113345, 0.107537, 0.054357, 0.106749, 0.10751, 0.106182, 0.081581, 0.084396, 0.099064, 0.095276]"
CNC(COC1CCC1)c1ccc(OC)c(OC)c1,"[-0.177611, -0.406927, 0.092937, 0.018225, -0.307156, 0.207282, -0.216378, -0.124147, -0.200033, 0.046949, -0.167095, -0.200352, 0.141297, -0.209392, -0.127046, 0.146497, -0.185571, -0.131674, -0.265401, 0.066712, 0.085412, 0.099624, 0.235963, 0.044807, 0.05567, 0.05204, 0.02529, 0.091383, 0.07707, 0.070223, 0.07112, 0.076084, 0.093575, 0.106944, 0.124949, 0.093564, 0.091033, 0.088566, 0.108293, 0.098744, 0.098673, 0.109855]"
CC(C)(O)c1nc2cc(Br)cnc2[nH]1,"[-0.435864, 0.371509, -0.435102, -0.592999, 0.313589, -0.473208, 0.123848, -0.155271, 0.049105, -0.12873, 0.042124, -0.374229, 0.278416, -0.351857, 0.129605, 0.133097, 0.126814, 0.128956, 0.126763, 0.133163, 0.399815, 0.147728, 0.101013, 0.341714]"
c1ccc(COCC2CN(Cc3ccccc3)CCN2)cc1,"[-0.112049, -0.094894, -0.140803, 0.061228, 0.020063, -0.270894, 0.000875, 0.109475, -0.091632, -0.201846, -0.078259, 0.077241, -0.147967, -0.097986, -0.110919, -0.097672, -0.136657, -0.057114, -0.000793, -0.454792, -0.155209, -0.095717, 0.101412, 0.103187, 0.108388, 0.056861, 0.076546, 0.045538, 0.057568, 0.058124, 0.075021, 0.046369, 0.073732, 0.073335, 0.101125, 0.102324, 0.102531, 0.101967, 0.101432, 0.055953, 0.046354, 0.063137, 0.073056, 0.244308, 0.105651, 0.102398]"
COc1cc(OC)c(C2=CCN(c3ncccn3)CC2)c(OC)c1,"[-0.130091, -0.208619, 0.317414, -0.411823, 0.255746, -0.186122, -0.130461, -0.215483, 0.093796, -0.194697, 0.010414, -0.148188, 0.46974, -0.465608, 0.159536, -0.280439, 0.15617, -0.472391, -0.007601, -0.184699, 0.265727, -0.195425, -0.125631, -0.425929, 0.109139, 0.097358, 0.097941, 0.136877, 0.097059, 0.099126, 0.108466, 0.116078, 0.077288, 0.070704, 0.085537, 0.123833, 0.089472, 0.076665, 0.064549, 0.089676, 0.093502, 0.096553, 0.095147, 0.107477, 0.122219]"
CCC(CC)(C(=O)Nc1nccn(C)c1=O)c1ccccc1,"[-0.324497, -0.116243, -0.032531, -0.114599, -0.321711, 0.530632, -0.489392, -0.421273, 0.272448, -0.325993, -0.034547, -0.077979, 0.020141, -0.231825, 0.364828, -0.545551, 0.078329, -0.11982, -0.100657, -0.111899, -0.097858, -0.15081, 0.102493, 0.101099, 0.105188, 0.075494, 0.077276, 0.077385, 0.080028, 0.107418, 0.099781, 0.108197, 0.286399, 0.11195, 0.123348, 0.122079, 0.131619, 0.12155, 0.107182, 0.102981, 0.101798, 0.099614, 0.107927]"
COc1cc(OC)c2c(c1OC)C(N)CC2CC(=O)O,"[-0.129936, -0.183866, 0.170757, -0.38043, 0.219896, -0.195516, -0.131944, -0.106099, -0.097606, 0.06885, -0.196432, -0.129375, 0.209528, -0.720794, -0.217688, 0.059208, -0.319054, 0.712408, -0.573145, -0.562922, 0.108531, 0.098918, 0.098311, 0.121122, 0.096719, 0.108119, 0.0973, 0.0868, 0.090046, 0.091325, 0.04791, 0.280989, 0.279412, 0.093218, 0.089701, 0.058296, 0.126198, 0.116832, 0.41441]"
S(=O)(=O)(N(C(C)C)CC(O)(c1ccccc1)C)c1ccc(O)cc1,"[1.111015, -0.580022, -0.57046, -0.327359, 0.222995, -0.386987, -0.39608, -0.113284, 0.333188, -0.579452, -0.004896, -0.128692, -0.089546, -0.100987, -0.094211, -0.114168, -0.413112, -0.142185, -0.037313, -0.246787, 0.348537, -0.502196, -0.215652, -0.054891, 0.054253, 0.113641, 0.121509, 0.111438, 0.113833, 0.115093, 0.118739, 0.096089, 0.081069, 0.370849, 0.108046, 0.101854, 0.09931, 0.09882, 0.101311, 0.124423, 0.112167, 0.12069, 0.119836, 0.135294, 0.410001, 0.141676, 0.112608]"
S=P(OC)(OC)N(N=Cc1c(O)oc2c(cccc2)c1=O)C,"[-0.610089, 0.997737, -0.345691, -0.092007, -0.358208, -0.082533, -0.192334, -0.192474, 0.072865, -0.300357, 0.506855, -0.449217, -0.248475, 0.252913, -0.138523, -0.067373, -0.11791, -0.052854, -0.201064, 0.409169, -0.508692, -0.22129, 0.097354, 0.095043, 0.102636, 0.096191, 0.1041, 0.100214, 0.087194, 0.42376, 0.118207, 0.113591, 0.108986, 0.136017, 0.122442, 0.121452, 0.112366]"
O=C(OCc1ccccc1)N1[C@@H]2[C@@H](N(C(=O)C)C(=O)[C@H]2C)CC1,"[-0.59451, 0.652775, -0.308579, 0.040524, 0.067659, -0.154078, -0.093306, -0.104287, -0.098849, -0.136546, -0.243639, 0.074679, 0.090283, -0.291555, 0.616823, -0.517046, -0.491093, 0.526433, -0.49346, -0.102689, -0.338966, -0.208801, -0.009823, 0.084563, 0.080196, 0.110302, 0.105217, 0.103851, 0.104982, 0.105176, 0.081559, 0.065571, 0.151309, 0.154666, 0.157663, 0.105898, 0.11869, 0.114507, 0.115817, 0.094509, 0.103291, 0.070121, 0.090162]"
Cc1cc(C)c(S(=O)(=O)N(C)C(=O)C2CCC(C)O2)c(C)c1,"[-0.380732, 0.206599, -0.238399, 0.191402, -0.387451, -0.264769, 1.149057, -0.535401, -0.553595, -0.309335, -0.2124, 0.473611, -0.496642, 0.084209, -0.175273, -0.189854, 0.262868, -0.403556, -0.32035, 0.198615, -0.393533, -0.236258, 0.125406, 0.123594, 0.126798, 0.121755, 0.134888, 0.125603, 0.118951, 0.118878, 0.11293, 0.122673, 0.068668, 0.091606, 0.085807, 0.087998, 0.089745, 0.024737, 0.117903, 0.114213, 0.112646, 0.118651, 0.143441, 0.123087, 0.121208]"
CC(Oc1ccc(Cl)cc1Cl)C1NCCC1C(=O)O,"[-0.397516, 0.201183, -0.286689, 0.18667, -0.160016, -0.15034, 0.161198, -0.133058, -0.213753, 0.058464, -0.063394, 0.105308, -0.437843, 0.025263, -0.161509, -0.196205, 0.648615, -0.53743, -0.552628, 0.112308, 0.124082, 0.111944, 0.035166, 0.14281, 0.130079, 0.148071, 0.047131, 0.249492, 0.064444, 0.047959, 0.086494, 0.087668, 0.097245, 0.418788]"
[O-][N+](=O)c1c(N(C2CCCCC2)C)ccc(C(=O)N2CCOCC2)c1,"[-0.364437, 0.593433, -0.36802, -0.01104, 0.147978, -0.212208, 0.127482, -0.177442, -0.117273, -0.128987, -0.11129, -0.173005, -0.222927, -0.148994, -0.09239, -0.024652, 0.47296, -0.547829, -0.18124, -0.068362, 0.046089, -0.305036, 0.043583, -0.057884, -0.146553, 0.024685, 0.073399, 0.082407, 0.067831, 0.063238, 0.063822, 0.066859, 0.067185, 0.067446, 0.083347, 0.070064, 0.103618, 0.105676, 0.084738, 0.125988, 0.122279, 0.074351, 0.091402, 0.055235, 0.078258, 0.08038, 0.053355, 0.095947, 0.081332, 0.145205]"
CCC(C)c1nnc(C2(c3ccc4c(c3)OCO4)CCOCC2)o1,"[-0.327321, -0.097058, -0.012281, -0.352083, 0.352088, -0.320109, -0.301454, 0.313759, 0.044793, 0.052922, -0.157663, -0.196149, 0.14933, 0.16525, -0.250473, -0.255771, 0.223481, -0.256651, -0.223923, 0.076326, -0.313657, 0.079867, -0.208894, -0.238385, 0.100307, 0.101012, 0.106377, 0.073405, 0.07793, 0.090302, 0.116378, 0.113358, 0.116677, 0.107825, 0.140355, 0.133327, 0.074349, 0.075602, 0.100308, 0.108733, 0.06882, 0.044714, 0.038799, 0.067938, 0.104442, 0.093099]"
O=c1oc(-c2oc3c(n2)cccc3)nn1CC(=O)OCC,"[-0.503259, 0.626474, -0.263899, 0.280902, 0.304288, -0.189925, 0.186034, 0.131356, -0.39601, -0.138148, -0.109233, -0.075328, -0.191148, -0.293208, -0.031051, -0.187331, 0.59576, -0.51324, -0.285397, 0.12351, -0.367752, 0.13045, 0.113515, 0.113392, 0.144996, 0.146371, 0.152146, 0.07126, 0.068568, 0.117646, 0.117886, 0.120374]"
CCOC(=O)C(NC)c1c(F)ccc2cccnc12,"[-0.375212, 0.129776, -0.29238, 0.576235, -0.52582, 0.002813, -0.397493, -0.169243, -0.128241, 0.277227, -0.139136, -0.211264, -0.103229, 0.013168, -0.07826, -0.166426, 0.117408, -0.358443, 0.18104, 0.119237, 0.115152, 0.119983, 0.066144, 0.068183, 0.072148, 0.241048, 0.090434, 0.098219, 0.072046, 0.144901, 0.117825, 0.118, 0.121211, 0.08295]"
Clc1cc(C=NC2CCN(C(=O)OCC)CC2)c(O)cc1,"[-0.145755, 0.125965, -0.158506, -0.05095, 0.108039, -0.334886, 0.146512, -0.203935, -0.015766, -0.214911, 0.643266, -0.613495, -0.319223, 0.13146, -0.365845, -0.009652, -0.196999, 0.28705, -0.501525, -0.234609, -0.11773, 0.123177, 0.075037, 0.035096, 0.092669, 0.089031, 0.086777, 0.059675, 0.061015, 0.062629, 0.114251, 0.115145, 0.114042, 0.091293, 0.061226, 0.092386, 0.091873, 0.414907, 0.134155, 0.127111]"
COc1ccc(-c2cncc3cnc(C(=O)O)n23)cc1,"[-0.128761, -0.216078, 0.272971, -0.212781, -0.107275, -0.016053, 0.124315, -0.034478, -0.299741, 0.051224, 0.074183, -0.04232, -0.368096, 0.074655, 0.583626, -0.494933, -0.515129, 0.008297, -0.058201, -0.232615, 0.09256, 0.110194, 0.09776, 0.128639, 0.110735, 0.117135, 0.113954, 0.133951, 0.405809, 0.105892, 0.120562]"
C[C@@H](CNS(C)(=O)=O)O[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)C2,"[-0.409308, 0.236084, -0.015282, -0.563067, 1.27274, -0.53629, -0.626943, -0.607999, -0.367304, 0.311845, -0.246553, 0.046585, -0.194671, 0.053866, -0.196793, 0.048221, -0.191735, -0.255647, -0.254896, 0.115013, 0.125247, 0.110375, 0.02751, 0.072255, 0.086319, 0.31783, 0.184572, 0.183334, 0.190871, 0.084497, 0.08847, 0.045852, 0.071553, 0.072099, 0.048009, 0.072384, 0.072847, 0.045504, 0.072499, 0.06952, 0.082502, 0.087487, 0.082891, 0.087707]"
CSc1c(N)c[nH]c1-c1ccccc1Br,"[-0.344619, -0.070129, -0.1889, 0.193941, -0.660872, -0.198571, -0.253329, 0.105151, 0.003864, -0.112135, -0.097727, -0.077921, -0.142688, 0.0743, -0.1284, 0.122, 0.139798, 0.129315, 0.292112, 0.319812, 0.127303, 0.311914, 0.111801, 0.110605, 0.11162, 0.121755]"
OC1(Cn2nnc(-c3cccnc3)n2)CCCCC1,"[-0.593354, 0.340813, -0.16024, 0.271985, -0.119891, -0.281606, 0.242271, -0.015273, -0.063072, -0.140032, 0.090281, -0.336243, 0.076588, -0.328967, -0.227867, -0.110028, -0.122613, -0.111525, -0.24075, 0.381798, 0.118075, 0.128524, 0.118743, 0.124568, 0.090267, 0.093994, 0.093889, 0.091134, 0.065374, 0.070424, 0.064156, 0.067233, 0.060835, 0.078517, 0.095647, 0.086347]"
CCOC(=O)C1(CC)C(=O)OC(C(=O)NC2CCCCC2)C1C,"[-0.36986, 0.126227, -0.283426, 0.577669, -0.512095, -0.150179, -0.093137, -0.33658, 0.586617, -0.488437, -0.29838, 0.054679, 0.489547, -0.567414, -0.426402, 0.175802, -0.185855, -0.120773, -0.128976, -0.118737, -0.183501, -0.002006, -0.356937, 0.119518, 0.123564, 0.110968, 0.07271, 0.067858, 0.087991, 0.087192, 0.111421, 0.114764, 0.103614, 0.098464, 0.293067, 0.057868, 0.074016, 0.0849, 0.068949, 0.068754, 0.065677, 0.06859, 0.069053, 0.06781, 0.082184, 0.079274, 0.081618, 0.120729, 0.113993, 0.11761]"
O=C1N2C=C(/C=C/C(=O)N)CC2C(O)Nc2c(O)c(C)ccc21,"[-0.543023, 0.498207, -0.149721, -0.014405, 0.017667, -0.039693, -0.297301, 0.628456, -0.613338, -0.724613, -0.19744, 0.055991, 0.335418, -0.591964, -0.460225, 0.114779, 0.159567, -0.47911, 0.044126, -0.367461, -0.16974, -0.12038, -0.140672, 0.127999, 0.113952, 0.1302, 0.35414, 0.342821, 0.106272, 0.103285, 0.083094, 0.027641, 0.394777, 0.282957, 0.391704, 0.117746, 0.117988, 0.134513, 0.111519, 0.114267]"
CCOC(CC)C(=O)OCc1cc(Cl)c2c(c1)OCO2,"[-0.360404, 0.111245, -0.291125, 0.046216, -0.123727, -0.322758, 0.556915, -0.505775, -0.298033, 0.041758, 0.078227, -0.229615, 0.061201, -0.090395, 0.08209, 0.180055, -0.255594, -0.247841, 0.225072, -0.239535, 0.115624, 0.108445, 0.11356, 0.047668, 0.046241, 0.064483, 0.086617, 0.088384, 0.108107, 0.100194, 0.096374, 0.082458, 0.089378, 0.126748, 0.144986, 0.080836, 0.081921]"
COc1ccc(S(N)(=O)=O)cc1I,"[-0.124387, -0.193062, 0.256094, -0.215795, -0.046843, -0.139602, 1.235165, -0.817965, -0.590882, -0.595667, -0.08749, -0.049949, -0.056832, 0.102498, 0.101838, 0.115912, 0.134937, 0.127555, 0.361372, 0.354203, 0.128901]"
CN(C)Cn1c(C(O)c2ccncc2)cc2ccccc12,"[-0.228803, -0.149218, -0.227804, 0.066051, -0.092208, 0.08953, 0.160399, -0.534971, 0.082494, -0.188794, 0.100249, -0.35503, 0.099389, -0.183078, -0.307608, 0.027339, -0.135689, -0.135692, -0.104447, -0.19014, 0.118767, 0.097302, 0.075895, 0.104456, 0.108131, 0.09665, 0.075687, 0.067101, 0.076743, 0.041267, 0.375797, 0.122519, 0.084984, 0.086518, 0.119137, 0.135881, 0.109375, 0.099097, 0.101312, 0.111411]"
Brc1cnc([N+]([O-])=O)c(Nc2ccccc2)c1,"[-0.079301, 0.100867, 0.026235, -0.276646, 0.062594, 0.562546, -0.370743, -0.416287, 0.223924, -0.352384, 0.219808, -0.183408, -0.074667, -0.110417, -0.079047, -0.180978, -0.202069, 0.109882, 0.298931, 0.128956, 0.106451, 0.109152, 0.110354, 0.126634, 0.139611]"
CN(C)CC#CCCC(=O)C(O)(c1ccccc1)C1(C)CC1,"[-0.226189, -0.146241, -0.224678, 0.012503, -0.156283, -0.10378, -0.055437, -0.236056, 0.434092, -0.450836, 0.145473, -0.545748, 0.026973, -0.133429, -0.093084, -0.10547, -0.094529, -0.129043, 0.12013, -0.372632, -0.266712, -0.247867, 0.10045, 0.073514, 0.096923, 0.0999, 0.097567, 0.073607, 0.086587, 0.087463, 0.099166, 0.097276, 0.119008, 0.110296, 0.37789, 0.113725, 0.105595, 0.10315, 0.104572, 0.102553, 0.117505, 0.108612, 0.11351, 0.108247, 0.119655, 0.121683, 0.110389]"
CCS(=O)(=O)c1cccc(CC(=O)N=c2sccn2C)c1,"[-0.307537, -0.256872, 1.08532, -0.619373, -0.60302, -0.099747, -0.094063, -0.082438, -0.10887, 0.136951, -0.302581, 0.609793, -0.537706, -0.586182, 0.301882, 0.054602, -0.243218, -0.040411, 0.029922, -0.220284, -0.143065, 0.106293, 0.121852, 0.11509, 0.134097, 0.147631, 0.115773, 0.111334, 0.115954, 0.133723, 0.12474, 0.174324, 0.133837, 0.119153, 0.123912, 0.125728, 0.123454]"
N#Cc1ncccc1OCc1nc(COc2ccccc2)no1,"[-0.408518, 0.272774, 0.09245, -0.308233, 0.06902, -0.084165, -0.179518, 0.206758, -0.201302, -0.030502, 0.39021, -0.473103, 0.31675, -0.002886, -0.240587, 0.264597, -0.251355, -0.065634, -0.144334, -0.072481, -0.214402, -0.244026, -0.069811, 0.096903, 0.13207, 0.140185, 0.116712, 0.119447, 0.099602, 0.10382, 0.121816, 0.107231, 0.104797, 0.105828, 0.129884]"
COC(=O)c1cc(F)c(C)c(OCc2nnc(C(C)C)o2)c1,"[-0.127199, -0.243278, 0.569804, -0.526545, -0.019197, -0.258188, 0.250983, -0.146708, -0.037198, -0.349679, 0.220445, -0.214497, -0.033135, 0.341305, -0.299123, -0.306877, 0.366274, 0.035864, -0.353278, -0.354346, -0.237688, -0.254748, 0.111182, 0.104021, 0.104029, 0.145668, 0.124551, 0.128086, 0.128829, 0.110713, 0.114197, 0.088135, 0.117679, 0.116459, 0.112748, 0.11596, 0.116971, 0.112941, 0.124839]"
Cn1c(-c2ccccc2F)nnc1N1CCNCC1,"[-0.209852, -0.059283, 0.210591, -0.10248, -0.085017, -0.121345, -0.057473, -0.229269, 0.265019, -0.149268, -0.305541, -0.33955, 0.312745, -0.230317, -0.037321, -0.009156, -0.436132, -0.009578, -0.039138, 0.112738, 0.119438, 0.123952, 0.118348, 0.114003, 0.113135, 0.143897, 0.063425, 0.085285, 0.075988, 0.041625, 0.255804, 0.042874, 0.075274, 0.065945, 0.080634]"
Nc1cc(-n2cnc3ccccc23)nn1-c1ccccc1,"[-0.662778, 0.355169, -0.456435, 0.283869, -0.070043, 0.154191, -0.441806, 0.141401, -0.154349, -0.117696, -0.102854, -0.174194, 0.094617, -0.41956, 0.032768, 0.164528, -0.166246, -0.080216, -0.108237, -0.081299, -0.181245, 0.340599, 0.324551, 0.165239, 0.12748, 0.126268, 0.105805, 0.107085, 0.113639, 0.127798, 0.112742, 0.107411, 0.110386, 0.121413]"
O=C(NS(=O)(=O)N1CCCCC1)c1occc1-c1ccccc1,"[-0.513479, 0.543445, -0.575236, 1.261901, -0.560939, -0.557712, -0.312167, -0.008368, -0.145243, -0.129207, -0.143732, -0.012185, 0.003812, -0.138021, 0.067443, -0.251965, 0.018373, 0.068904, -0.136442, -0.098487, -0.098893, -0.093112, -0.115694, 0.322695, 0.06468, 0.089004, 0.078448, 0.085926, 0.071383, 0.075013, 0.08566, 0.077718, 0.088226, 0.06742, 0.122658, 0.161061, 0.109283, 0.105361, 0.104619, 0.107754, 0.110093]"
CN1CC(C(=O)N2CCCCCC2)C2(CCc3ccccc3C2=O)C1,"[-0.234194, -0.171907, -0.051855, -0.16103, 0.481413, -0.553039, -0.184805, -0.020632, -0.146557, -0.120427, -0.118991, -0.15183, -0.026524, 0.022057, -0.176278, -0.177235, 0.11599, -0.164054, -0.060282, -0.117624, -0.078675, -0.094979, 0.387581, -0.464946, -0.070163, 0.082746, 0.09505, 0.096149, 0.085672, 0.075416, 0.079377, 0.058722, 0.087015, 0.085172, 0.068654, 0.066449, 0.068981, 0.071483, 0.065562, 0.076202, 0.078512, 0.076757, 0.063657, 0.096094, 0.08228, 0.08709, 0.096327, 0.112006, 0.103488, 0.109872, 0.107433, 0.072639, 0.090178]"
Cc1cccc(C)c1OCc1c(C#N)nnn1C(C)C,"[-0.356919, 0.071725, -0.167681, -0.105126, -0.16014, 0.065801, -0.356785, 0.107069, -0.248897, 0.016669, 0.057814, 0.010842, 0.282283, -0.4189, -0.229054, -0.101321, 0.076754, 0.19577, -0.391864, -0.390311, 0.120341, 0.115618, 0.118524, 0.11002, 0.103437, 0.111483, 0.106356, 0.114694, 0.129097, 0.102714, 0.095833, 0.070893, 0.124211, 0.117819, 0.13065, 0.121314, 0.13169, 0.117578]"
CC=CCN1C(=O)CSc2nnc(COc3ccc(OC)cc3)n21,"[-0.333305, -0.002794, -0.18614, -0.04801, -0.120757, 0.522519, -0.479362, -0.290089, 0.022275, 0.151798, -0.280756, -0.27552, 0.207115, -0.005033, -0.25109, 0.227816, -0.181671, -0.191413, 0.237645, -0.22166, -0.130007, -0.221264, -0.205377, -0.01288, 0.115608, 0.119861, 0.116712, 0.091998, 0.110609, 0.109989, 0.084888, 0.173806, 0.160643, 0.098002, 0.084132, 0.133945, 0.128961, 0.093532, 0.108474, 0.093157, 0.12005, 0.123595]"
CC(NC(=O)OC(C)(C)C)c1ccnc(C(N)C(N)=O)n1,"[-0.38341, 0.149811, -0.491627, 0.729796, -0.622712, -0.357409, 0.452483, -0.424157, -0.434702, -0.438203, 0.261668, -0.244783, 0.164622, -0.416583, 0.373679, -0.014159, -0.659752, 0.597665, -0.68796, -0.587164, -0.417751, 0.121012, 0.12165, 0.115994, 0.075319, 0.298175, 0.119903, 0.121818, 0.120919, 0.121716, 0.124503, 0.127472, 0.12445, 0.120622, 0.128039, 0.139255, 0.093817, 0.108383, 0.293791, 0.283498, 0.359103, 0.331213]"
Fc1cc(Br)cc2nc(C3CCCNC3)oc12,"[-0.128872, 0.238474, -0.280291, 0.135947, -0.122828, -0.221165, 0.176642, -0.458252, 0.402928, -0.090359, -0.130693, -0.148998, 0.025799, -0.432567, -0.005252, -0.194009, 0.042055, 0.160186, 0.150188, 0.098187, 0.082925, 0.084879, 0.07154, 0.084975, 0.040094, 0.046184, 0.249321, 0.078389, 0.044576]"
CC(N)(CN1CCN(S(C)(=O)=O)CC1)C(N)=O,"[-0.401188, 0.201354, -0.726709, -0.097905, -0.200621, -0.048905, -0.041259, -0.32043, 1.205114, -0.536605, -0.619485, -0.618288, -0.036616, -0.048151, 0.548169, -0.668132, -0.625592, 0.128121, 0.119511, 0.127102, 0.299857, 0.304823, 0.080377, 0.072511, 0.094655, 0.057052, 0.095344, 0.065895, 0.192497, 0.191638, 0.19762, 0.095538, 0.066282, 0.052825, 0.09379, 0.343733, 0.356078]"
Cc1cc(C)c(-c2cc(C(=O)Nc3cccnc3)[nH]n2)c(O)c1,"[-0.373726, 0.202949, -0.281573, 0.16208, -0.369209, -0.157752, 0.191463, -0.268991, 0.015557, 0.516817, -0.507385, -0.413128, 0.204114, -0.148585, -0.126219, 0.06018, -0.327006, -0.015245, -0.127391, -0.283522, 0.305638, -0.482967, -0.342361, 0.118968, 0.11951, 0.11691, 0.111645, 0.116127, 0.115968, 0.116635, 0.159301, 0.307454, 0.137507, 0.122095, 0.087138, 0.099411, 0.310507, 0.398283, 0.128802]"
Nc1nc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)O,"[-0.629655, 0.470089, -0.398196, 0.105462, 0.735351, -0.243066, -0.242754, -0.238794, -0.199693, -0.026436, 0.761275, -0.238598, -0.238204, -0.245809, -0.224161, 0.646208, -0.53238, -0.539781, 0.352762, 0.343847, 0.144023, 0.438511]"
CCOC1CC(N(C)Cc2ncccc2C(F)(F)F)C1(C)C,"[-0.365336, 0.11329, -0.297556, 0.145107, -0.259246, 0.06714, -0.155624, -0.230134, -0.113441, 0.250829, -0.319954, 0.105563, -0.144828, -0.033886, -0.232782, 0.778646, -0.251103, -0.250568, -0.25463, 0.127442, -0.381772, -0.382122, 0.108835, 0.111058, 0.112169, 0.043041, 0.038462, 0.035567, 0.098468, 0.101376, 0.035318, 0.100014, 0.095022, 0.081719, 0.100775, 0.064418, 0.093191, 0.126914, 0.123399, 0.104214, 0.106415, 0.104633, 0.102712, 0.096859, 0.100389]"
O=C(N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(CCC)C2C1)C,"[-0.566915, 0.571252, -0.192791, -0.012516, -0.175168, 0.026959, -0.157334, 0.300092, -0.455544, 0.242487, -0.60784, 0.011941, 0.266874, -0.371738, 0.271707, -0.375017, -0.033838, -0.175374, -0.073934, -0.327349, -0.063057, -0.055035, -0.475075, 0.105231, 0.079801, 0.118903, 0.35434, 0.35051, 0.09496, 0.084746, 0.084176, 0.0761, 0.069326, 0.107463, 0.10219, 0.104334, 0.078761, 0.088316, 0.079709, 0.15433, 0.150619, 0.143397]"
CC1(C)N2CC3([N+](=O)[O-])CN1CC([N+](=O)[O-])(C2)C3,"[-0.42362, 0.3611, -0.427271, -0.232221, -0.113374, 0.096452, 0.58184, -0.392938, -0.397312, -0.102995, -0.229922, -0.111411, 0.099664, 0.577072, -0.402785, -0.389319, -0.103363, -0.275195, 0.124818, 0.136682, 0.13755, 0.138584, 0.125191, 0.137972, 0.096357, 0.113254, 0.108922, 0.105035, 0.114956, 0.096787, 0.109915, 0.102206, 0.118863, 0.118506]"
S1c2c(cc(C)cc2)C(=O)N2C(SCC2)C1=O,"[-0.10795, 0.031616, -0.068524, -0.152794, 0.173638, -0.379157, -0.138957, -0.116215, 0.474304, -0.53253, -0.186302, -0.000795, -0.103853, -0.156207, 0.004823, 0.38531, -0.392303, 0.123938, 0.12116, 0.123342, 0.126942, 0.11656, 0.121021, 0.113508, 0.121872, 0.108735, 0.081997, 0.106819]"
Cc1ccc(S(=O)(=O)N(C(=O)C2CC2)c2ccc(O)cc2)s1,"[-0.370198, 0.131291, -0.188469, -0.062692, -0.23402, 1.16716, -0.542079, -0.551671, -0.391819, 0.5591, -0.528168, -0.141087, -0.204861, -0.209804, 0.132566, -0.127651, -0.206856, 0.33763, -0.500241, -0.244743, -0.118266, 0.104261, 0.14131, 0.133251, 0.136154, 0.137054, 0.142671, 0.109463, 0.120903, 0.116531, 0.119017, 0.119761, 0.128235, 0.132755, 0.399666, 0.129749, 0.124096]"
COC(C)C1(C(C)C)COC(c2ccccc2)OC1,"[-0.134371, -0.246153, 0.200575, -0.407623, -0.027337, 0.095091, -0.367182, -0.363422, 0.011336, -0.320262, 0.315931, 0.011965, -0.127092, -0.096669, -0.106492, -0.098318, -0.128512, -0.316181, 0.012398, 0.080212, 0.077154, 0.099648, 0.017319, 0.121356, 0.124804, 0.112914, 0.051993, 0.107002, 0.10091, 0.10231, 0.098982, 0.095084, 0.10016, 0.050655, 0.082518, 0.019408, 0.107552, 0.101103, 0.101655, 0.103231, 0.110333, 0.047246, 0.078769]"
CNCC(C)OCc1sccc1Br,"[-0.182408, -0.380178, -0.069161, 0.22714, -0.406786, -0.330986, 0.051085, -0.051392, 0.083247, -0.170599, -0.158376, 0.045281, -0.093995, 0.09627, 0.089322, 0.067842, 0.243831, 0.045853, 0.072506, 0.044456, 0.11817, 0.115203, 0.118859, 0.061774, 0.066288, 0.157211, 0.139541]"
O=C(O)CC(CN1CCOCC1)CC(F)(F)F,"[-0.551384, 0.709451, -0.561214, -0.330092, 0.069642, -0.072035, -0.190274, -0.075479, 0.0415, -0.297438, 0.041344, -0.074726, -0.398755, 0.80268, -0.268776, -0.25893, -0.260106, 0.421628, 0.132234, 0.13539, 0.060798, 0.079483, 0.050784, 0.053141, 0.080843, 0.048098, 0.074611, 0.049779, 0.074585, 0.053998, 0.078376, 0.147129, 0.133714]"
O=C1OC2C(=C1C)CC1(C)C(O)(C(O)CCC1C)C2,"[-0.530084, 0.550809, -0.327737, 0.159742, 0.042086, -0.078414, -0.329856, -0.200631, 0.087425, -0.366772, 0.245508, -0.568376, 0.160425, -0.56673, -0.202244, -0.155599, 0.0233, -0.358964, -0.266773, 0.075286, 0.126091, 0.122127, 0.123311, 0.099447, 0.108109, 0.106043, 0.114787, 0.104102, 0.380029, 0.038024, 0.385112, 0.083917, 0.081559, 0.077736, 0.072206, 0.053727, 0.105716, 0.102789, 0.108383, 0.11219, 0.102194]"
CC(C)(N)c1cnc2ccc(Br)cc2c1,"[-0.399657, 0.35624, -0.42429, -0.728312, -0.00476, 0.092847, -0.377762, 0.189055, -0.133778, -0.131549, 0.117128, -0.137757, -0.184654, 0.047297, -0.139138, 0.118255, 0.119224, 0.116248, 0.113542, 0.112586, 0.118279, 0.292592, 0.289381, 0.078193, 0.126319, 0.125749, 0.130449, 0.118275]"
COc1ccc(C(CO)N(C)Cc2cn(C)c(=O)n(C)c2=O)cc1,"[-0.131746, -0.218482, 0.261129, -0.242824, -0.11538, 0.01012, 0.024478, 0.071016, -0.545631, -0.182457, -0.228243, -0.039425, -0.167794, 0.044666, -0.093918, -0.215606, 0.563832, -0.573565, -0.178764, -0.204403, 0.471677, -0.536762, -0.109679, -0.212702, 0.095798, 0.095911, 0.110226, 0.121452, 0.110618, 0.046404, 0.074473, 0.04991, 0.359502, 0.084884, 0.096329, 0.106161, 0.07719, 0.071076, 0.107232, 0.132309, 0.115049, 0.115866, 0.119141, 0.123689, 0.113579, 0.096848, 0.126817]"
O=C(O)c1c[nH]c(CS(=O)(=O)c2ccccc2)nc1=O,"[-0.534818, 0.678366, -0.583675, -0.29207, 0.156311, -0.315935, 0.446151, -0.420142, 1.090387, -0.593856, -0.552723, -0.118832, -0.075741, -0.078591, -0.056174, -0.079472, -0.08329, -0.499623, 0.569556, -0.513515, 0.425662, 0.12753, 0.336144, 0.176391, 0.190505, 0.124743, 0.120341, 0.11634, 0.118642, 0.121389]"
C=CCn1c(=O)on(C(=O)C2CCCCC2)c1=O,"[-0.304651, -0.067221, 0.014224, -0.265228, 0.643027, -0.509576, -0.206681, -0.126122, 0.515402, -0.461293, -0.103161, -0.137737, -0.119183, -0.127066, -0.123522, -0.140654, 0.57304, -0.484974, 0.139094, 0.141891, 0.10525, 0.104971, 0.104485, 0.092297, 0.083998, 0.077377, 0.073137, 0.071798, 0.069544, 0.066799, 0.069378, 0.072109, 0.079644, 0.079603]"
O=C1O[C@@H]2[C@@H](C1=C)[C@@H]1O[C@@]13[C@@](O)(C)C[C@H](OC(=O)C)[C@@H]3[C@H](C)C2,"[-0.520413, 0.568688, -0.311816, 0.186661, -0.104413, -0.028496, -0.272245, 0.06196, -0.27427, 0.123818, 0.340081, -0.574048, -0.43976, -0.302767, 0.201405, -0.30158, 0.683711, -0.555294, -0.499522, -0.13871, 0.090173, -0.375038, -0.234534, 0.04931, 0.109522, 0.152311, 0.153912, 0.077275, 0.381934, 0.125793, 0.126338, 0.121692, 0.107076, 0.117134, 0.047545, 0.153513, 0.161648, 0.159035, 0.079595, 0.055382, 0.100741, 0.094414, 0.109421, 0.091552, 0.101266]"
O=C1CC23CCN(CC4CC4)C4CCC1CC24Cc1ccc(O)cc13,"[-0.510242, 0.497523, -0.302504, 0.089987, -0.192225, -0.026735, -0.212053, -0.047897, -0.019946, -0.232774, -0.250333, 0.068703, -0.184931, -0.134684, -0.077819, -0.201549, 0.060091, -0.224452, 0.028894, -0.118856, -0.278814, 0.322253, -0.517073, -0.269137, 0.028201, 0.117347, 0.119527, 0.084188, 0.088404, 0.075092, 0.035852, 0.047676, 0.071623, 0.071348, 0.109469, 0.106623, 0.109874, 0.106507, 0.051214, 0.082012, 0.073439, 0.080248, 0.078581, 0.082036, 0.084536, 0.08642, 0.082873, 0.092136, 0.110681, 0.121344, 0.404967, 0.132355]"
CCOC(=O)C1(C(F)(F)F)N=C(c2cccnc2)OC(N(C)C)=N1,"[-0.371822, 0.12699, -0.272347, 0.568758, -0.495763, 0.115388, 0.703601, -0.240366, -0.237968, -0.229736, -0.479516, 0.448784, -0.063965, -0.038742, -0.141808, 0.110502, -0.33506, 0.08222, -0.29118, 0.527928, -0.104464, -0.2132, -0.224221, -0.57049, 0.11732, 0.119957, 0.121495, 0.076885, 0.06964, 0.127539, 0.127719, 0.090725, 0.098089, 0.105572, 0.112001, 0.121701, 0.11807, 0.105718, 0.114045]"
CN1CCC(N(C)[C@H](CN)CC=Cc2ccccc2)CC1,"[-0.228606, -0.192222, -0.021029, -0.216293, 0.128048, -0.236587, -0.211449, 0.098736, 0.025632, -0.684688, -0.186541, -0.051469, -0.178965, 0.10977, -0.151427, -0.09515, -0.11465, -0.096371, -0.152754, -0.212949, -0.016936, 0.072743, 0.095467, 0.095461, 0.058093, 0.063873, 0.08225, 0.073949, 0.041673, 0.072987, 0.087892, 0.098689, 0.050117, 0.030905, 0.061251, 0.27949, 0.276313, 0.080446, 0.085491, 0.083231, 0.103464, 0.103916, 0.100423, 0.101572, 0.101366, 0.105407, 0.087325, 0.079141, 0.045586, 0.06738]"
CC1(O)CN(C(c2ccccc2)c2ccccc2)C1,"[-0.443391, 0.38986, -0.595418, -0.153143, -0.213075, 0.034889, 0.066128, -0.132965, -0.093709, -0.113414, -0.092241, -0.152285, 0.065568, -0.133814, -0.095677, -0.112797, -0.095144, -0.154257, -0.132501, 0.122804, 0.118724, 0.130106, 0.38516, 0.086821, 0.077579, 0.043795, 0.102534, 0.10047, 0.099863, 0.101441, 0.102212, 0.101803, 0.102024, 0.101438, 0.10241, 0.104752, 0.079483, 0.093964]"
Cc1nn(Cc2cccnc2)c2oc(=O)cc(C(F)(F)F)c12,"[-0.393974, 0.248037, -0.358532, 0.060327, -0.068088, 0.020746, -0.084025, -0.139176, 0.09107, -0.340234, 0.050805, 0.29713, -0.243653, 0.610528, -0.500607, -0.301231, -0.00385, 0.761504, -0.23686, -0.241347, -0.235986, -0.214004, 0.134636, 0.141456, 0.134713, 0.105217, 0.118898, 0.113347, 0.124223, 0.089386, 0.090887, 0.168656]"
N#C[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1,"[-0.436326, 0.271631, 0.148304, -0.176576, -0.151761, 0.055874, -0.605496, 0.619743, -0.715944, -0.719099, -0.485663, 0.71429, -0.577443, -0.321568, 0.035628, 0.060182, -0.144576, -0.080053, -0.103998, -0.09072, -0.138703, 0.102494, 0.09475, 0.096275, 0.07435, 0.088565, 0.040336, 0.06282, 0.302024, 0.286283, 0.325329, 0.317084, 0.330615, 0.084947, 0.093542, 0.112106, 0.106673, 0.104957, 0.106265, 0.112855]"
Cn1c(=O)nc(O)c2c1=NC(=[N+]1CCOCC1)N=2,"[-0.218866, -0.082304, 0.650649, -0.421115, -0.531048, 0.523618, -0.411869, 0.118911, 0.329043, -0.510781, 0.467453, 0.04056, -0.086924, 0.034398, -0.284368, 0.036276, -0.089321, -0.305916, 0.144903, 0.143015, 0.142562, 0.446836, 0.126522, 0.127242, 0.069049, 0.105294, 0.104908, 0.0686, 0.133117, 0.129558]"
CC1CC(C)CN(C(C)(C)CNS(N)(=O)=O)C1,"[-0.359355, 0.067678, -0.19116, 0.069167, -0.364146, -0.051736, -0.250918, 0.276338, -0.414001, -0.399881, -0.038839, -0.557551, 1.341839, -0.811294, -0.60112, -0.59539, -0.057491, 0.103659, 0.103096, 0.098582, 0.04168, 0.072495, 0.073054, 0.046518, 0.101678, 0.099096, 0.103094, 0.058848, 0.046795, 0.115375, 0.109601, 0.113468, 0.119094, 0.117585, 0.119051, 0.06665, 0.075745, 0.311618, 0.366318, 0.369363, 0.03902, 0.06638]"
BrC(C(=O)Nc1ccc(C2=NNC(=O)CC2C)cc1)C,"[-0.156199, 0.016039, 0.536049, -0.538611, -0.448751, 0.213583, -0.175984, -0.110791, 0.032729, 0.141037, -0.254533, -0.268121, 0.56639, -0.564936, -0.289875, 0.040013, -0.360748, -0.110589, -0.167545, -0.359048, 0.102202, 0.321644, 0.126127, 0.113598, 0.306794, 0.129589, 0.129476, 0.076858, 0.11256, 0.117588, 0.101805, 0.114476, 0.123922, 0.125789, 0.125038, 0.132428]"
COC(=O)c1c(C(=O)OC)c2n(c1C(=O)OC)CCc1ccccc1-2,"[-0.125224, -0.25203, 0.601788, -0.515143, -0.121411, -0.194277, 0.597519, -0.515132, -0.255696, -0.128464, 0.112051, 0.016356, -0.057801, 0.547666, -0.508793, -0.248512, -0.124508, -0.030357, -0.193033, 0.078719, -0.159129, -0.085736, -0.110348, -0.108098, -0.014463, 0.104822, 0.111236, 0.106068, 0.101471, 0.112163, 0.108423, 0.111226, 0.105947, 0.103728, 0.08576, 0.098366, 0.100817, 0.110742, 0.112423, 0.105288, 0.110696, 0.104882]"
Oc1c(O)ccc(CC2=N[C@@H](Cc3ccccc3)CN2)c1,"[-0.473117, 0.218118, 0.178726, -0.510355, -0.228736, -0.174822, 0.106147, -0.255176, 0.406405, -0.536226, 0.163717, -0.225187, 0.113335, -0.157659, -0.095305, -0.113021, -0.096629, -0.162109, -0.03112, -0.447495, -0.262665, 0.393671, 0.418669, 0.125723, 0.109508, 0.114278, 0.116287, 0.05011, 0.09413, 0.094752, 0.108626, 0.101506, 0.100393, 0.100998, 0.104441, 0.064766, 0.066934, 0.282179, 0.136201]"
O=C1O[C@@H]([C@@H]2COCC2)C[C@@]2(C)[C@H]1CC[C@]13[C@@H](C(=O)OC1)CCC[C@@H]23,"[-0.53482, 0.601172, -0.317163, 0.173114, -0.055775, 0.043179, -0.31371, 0.074063, -0.189926, -0.263476, 0.160775, -0.393721, -0.179258, -0.12928, -0.182687, 0.069223, -0.164951, 0.588978, -0.527336, -0.301127, -0.005588, -0.134952, -0.119868, -0.157495, -0.071429, 0.046396, 0.075494, 0.050403, 0.064682, 0.05958, 0.041303, 0.090627, 0.084559, 0.091092, 0.098912, 0.120031, 0.10981, 0.121498, 0.102349, 0.09455, 0.078621, 0.096059, 0.085949, 0.106039, 0.078514, 0.091148, 0.086848, 0.084984, 0.077479, 0.073513, 0.074672, 0.079245, 0.067699]"
O=C1O[C@H]2C=C1CC[C@H](C(=C)C)CC(=O)C[C@@H](O)C(=O)/C=C(/C)C2,"[-0.503604, 0.558758, -0.321945, 0.211021, -0.186013, -0.038075, -0.149409, -0.151803, 0.000261, 0.191243, -0.421879, -0.380226, -0.304109, 0.513894, -0.469546, -0.325638, 0.152858, -0.549975, 0.431585, -0.447316, -0.336382, 0.231069, -0.393307, -0.249217, 0.078082, 0.148668, 0.087697, 0.098353, 0.085764, 0.065613, 0.070084, 0.132118, 0.135447, 0.117714, 0.119693, 0.119458, 0.133632, 0.102238, 0.121532, 0.143152, 0.050376, 0.371416, 0.137332, 0.12664, 0.133379, 0.12676, 0.118666, 0.113939]"
CC(O)(CCN1CCNCC1)c1ccc(Cl)s1,"[-0.430336, 0.378787, -0.577217, -0.264737, -0.025488, -0.212319, -0.056021, -0.01544, -0.429136, -0.009511, -0.051949, -0.042207, -0.157885, -0.188524, 0.03738, -0.078277, 0.060122, 0.128515, 0.129108, 0.123569, 0.384783, 0.090251, 0.085077, 0.052547, 0.067207, 0.077641, 0.053635, 0.062364, 0.052382, 0.227973, 0.066695, 0.072167, 0.04613, 0.067484, 0.132744, 0.142489]"
O(c1ccc(C(OCc2ccccc2)CN(N)C)cc1)C,"[-0.219135, 0.260677, -0.216136, -0.098031, -0.004073, 0.128119, -0.293786, 0.022774, 0.07832, -0.144624, -0.096652, -0.113064, -0.097257, -0.158622, -0.104923, -0.03964, -0.601896, -0.247152, -0.109974, -0.24193, -0.130419, 0.128436, 0.108289, 0.039662, 0.058715, 0.06574, 0.105308, 0.102464, 0.101044, 0.101766, 0.106319, 0.07558, 0.091107, 0.273267, 0.255837, 0.102549, 0.080827, 0.106563, 0.108442, 0.116779, 0.094959, 0.094976, 0.108796]"
CC12COC(Cc3cccc(Br)c3)(OC1)OC2,"[-0.37515, 0.075546, 0.029899, -0.369448, 0.611168, -0.307737, 0.15591, -0.162461, -0.076402, -0.160074, 0.124195, -0.151462, -0.199355, -0.369215, 0.034125, -0.38964, 0.035681, 0.11856, 0.117893, 0.11915, 0.068585, 0.073753, 0.128244, 0.128468, 0.114153, 0.110664, 0.122338, 0.116384, 0.071177, 0.068191, 0.069523, 0.067337]"
CN1CC[C@]23C[C@@H](CBr)O[C@]2(C)[C@H]1Cc1ccccc13,"[-0.228586, -0.186034, -0.020362, -0.189698, 0.047291, -0.254635, 0.208999, -0.141122, -0.193052, -0.353716, 0.24658, -0.420966, 0.040245, -0.223616, 0.063426, -0.149344, -0.110002, -0.109348, -0.142197, 0.015369, 0.100883, 0.072506, 0.098833, 0.073441, 0.043146, 0.086508, 0.088936, 0.108497, 0.097758, 0.046215, 0.123778, 0.122413, 0.116196, 0.119873, 0.129789, 0.067013, 0.095892, 0.092473, 0.107249, 0.10204, 0.102518, 0.104811]"
Cn1ncc(Br)c1-c1nc2c3cnn(C)c3ncn2n1,"[-0.247356, 0.218138, -0.294943, -0.068622, -0.025072, -0.068087, -0.018534, 0.304838, -0.469209, 0.297816, -0.169816, -0.004443, -0.294697, 0.155071, -0.239995, 0.223146, -0.396728, 0.194852, 0.08587, -0.356299, 0.121471, 0.122038, 0.134884, 0.143624, 0.136683, 0.134136, 0.127218, 0.127457, 0.126558]"
s1c(=O)n(C(OC(CO)CO)CO)c2nc(N)[nH]c(=O)c12,"[0.027025, 0.446145, -0.445194, -0.212212, 0.256393, -0.326573, 0.105615, 0.051549, -0.550782, 0.058485, -0.548157, 0.017563, -0.519653, 0.353086, -0.55444, 0.634092, -0.673878, -0.464058, 0.565013, -0.552308, -0.308413, 0.05894, 0.062377, 0.07145, 0.060674, 0.339272, 0.071979, 0.062257, 0.320175, 0.089002, 0.071572, 0.363705, 0.363562, 0.35876, 0.346979]"
COc1ccc(S(=O)(=O)n2cnnc2)c2ccccc12,"[-0.134976, -0.173447, 0.264496, -0.255244, -0.012618, -0.222436, 1.128706, -0.534034, -0.527537, -0.213905, 0.110356, -0.256428, -0.256529, 0.102482, 0.093381, -0.149395, -0.06215, -0.091121, -0.110817, -0.03113, 0.118685, 0.107099, 0.107083, 0.138603, 0.132654, 0.132874, 0.144312, 0.106514, 0.11499, 0.115808, 0.113721]"
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34N)[C@@H]1CCC2=O,"[-0.365021, 0.034155, -0.16275, -0.149571, -0.069455, -0.025532, -0.151215, -0.172841, 0.144641, -0.331726, 0.511579, -0.553869, -0.251008, -0.206333, 0.227292, -0.717646, -0.044308, -0.155823, -0.273517, 0.481624, -0.517603, 0.117357, 0.1219, 0.119645, 0.077133, 0.081411, 0.075949, 0.083789, 0.066466, 0.063042, 0.084977, 0.078612, 0.092224, 0.091151, 0.129586, 0.109334, 0.115569, 0.088422, 0.094429, 0.284604, 0.299433, 0.062703, 0.081396, 0.083557, 0.12204, 0.124199]"
CCC(O)(c1cccc(OC)c1)C(C)CN(C)C,"[-0.320744, -0.173607, 0.275063, -0.567451, 0.041469, -0.178828, -0.06964, -0.233665, 0.265613, -0.221386, -0.12768, -0.279265, -0.016064, -0.351967, -0.05257, -0.135623, -0.221094, -0.230615, 0.101583, 0.102433, 0.101668, 0.079257, 0.082848, 0.378805, 0.103137, 0.102447, 0.126799, 0.107725, 0.096201, 0.094912, 0.106842, 0.063813, 0.101628, 0.10165, 0.102684, 0.051581, 0.064274, 0.093577, 0.096539, 0.073, 0.097656, 0.094423, 0.07257]"
CCn1c(CNC(=O)c2cccs2)cc2ccccc12,"[-0.356718, 0.036778, -0.089574, 0.117714, -0.025772, -0.398075, 0.561281, -0.575962, -0.116427, -0.116467, -0.106896, -0.192402, 0.093369, -0.329946, 0.027938, -0.140287, -0.134669, -0.115106, -0.193939, 0.10802, 0.114317, 0.116146, 0.115328, 0.077179, 0.067346, 0.101529, 0.073437, 0.30932, 0.127922, 0.129723, 0.153911, 0.142047, 0.107515, 0.098434, 0.100132, 0.112853]"
O[N+](=Nc1c(CO)cccc1)c1c(CO)cccc1,"[-0.374414, 0.386604, -0.150216, 0.121168, 0.040111, 0.065002, -0.516138, -0.136492, -0.012476, -0.088093, -0.123308, 0.023561, 0.02298, 0.067154, -0.489977, -0.113687, -0.050458, -0.060696, -0.122431, 0.364582, 0.092568, 0.066986, 0.37809, 0.123528, 0.119031, 0.125777, 0.128983, 0.076371, 0.099534, 0.410437, 0.129064, 0.125649, 0.12936, 0.141846]"
COc1cc2c(cc1OC)C(=O)C(CC1CCNCC1)C2,"[-0.130545, -0.184082, 0.189799, -0.271635, 0.107926, -0.114264, -0.207137, 0.13129, -0.187386, -0.133997, 0.421831, -0.488888, -0.081272, -0.171746, 0.031537, -0.188054, 0.013458, -0.454642, 0.031562, -0.178967, -0.19587, 0.098702, 0.093464, 0.099167, 0.138163, 0.120144, 0.110234, 0.100538, 0.100189, 0.084064, 0.076038, 0.072644, 0.053228, 0.073244, 0.068191, 0.053984, 0.059941, 0.234895, 0.038851, 0.041433, 0.077185, 0.076388, 0.095347, 0.09505]"
O=C(O)c1c(-c2nccs2)cnnc1Br,"[-0.476198, 0.635204, -0.525218, -0.145988, 0.064556, 0.118141, -0.323929, 0.048398, -0.201101, 0.108346, 0.039516, -0.133556, -0.190437, 0.188837, -0.04621, 0.419337, 0.12338, 0.172884, 0.124038]"
COCCc1[nH]c(Br)cc1S(C)(=O)=O,"[-0.135595, -0.24787, 0.069429, -0.237811, 0.226043, -0.290301, 0.163538, -0.087526, -0.239428, -0.257385, 1.176901, -0.529551, -0.609927, -0.624464, 0.101713, 0.083512, 0.082097, 0.051163, 0.059364, 0.117945, 0.117241, 0.317569, 0.158445, 0.172546, 0.175804, 0.186547]"
S=C(NC(=O)CCC)c1c(=O)n(-c2ccccc2)n(C)c1C,"[-0.452473, 0.338913, -0.385271, 0.615371, -0.518426, -0.279158, -0.054767, -0.328389, -0.2916, 0.45916, -0.493699, -0.136899, 0.163759, -0.186296, -0.084379, -0.112697, -0.078473, -0.171637, -6.9e-05, -0.240594, 0.28576, -0.402068, 0.292096, 0.117139, 0.117925, 0.068826, 0.067969, 0.099775, 0.100304, 0.100376, 0.117691, 0.11092, 0.105849, 0.110068, 0.130061, 0.132536, 0.124931, 0.122018, 0.136579, 0.151132, 0.147737]"
S1C(C)(C)[C@@H](C(=O)NCC=C)N2C(=O)c3c(cccc3)[C@H]12,"[-0.184997, 0.226143, -0.39712, -0.396126, -0.051454, 0.512297, -0.544421, -0.402722, 0.030522, -0.054604, -0.345111, -0.249566, 0.487613, -0.503221, -0.095982, 0.045126, -0.129744, -0.067828, -0.103542, -0.07117, 0.063118, 0.116214, 0.125493, 0.124426, 0.116676, 0.129521, 0.122608, 0.117428, 0.283375, 0.094526, 0.079729, 0.099971, 0.134468, 0.135802, 0.12057, 0.112425, 0.113452, 0.120212, 0.085894]"
COC(=O)CC1C(=O)C(C)(C(=O)OC)CCC1c1ccc(OC)cc1,"[-0.127847, -0.262217, 0.631798, -0.539273, -0.312542, -0.10125, 0.442361, -0.440295, -0.04827, -0.362333, 0.570863, -0.531023, -0.237985, -0.125415, -0.159305, -0.160038, -0.023074, 0.04208, -0.115591, -0.210447, 0.256971, -0.219735, -0.130594, -0.241899, -0.123639, 0.101806, 0.109651, 0.104134, 0.127255, 0.128117, 0.08967, 0.115167, 0.125846, 0.125235, 0.107508, 0.103015, 0.110427, 0.089391, 0.092879, 0.08983, 0.076783, 0.072856, 0.104351, 0.12773, 0.094692, 0.095562, 0.109727, 0.118602, 0.108463]"
CC(O)(Cn1ccc(C(F)(F)F)n1)c1ccccc1,"[-0.448452, 0.338971, -0.562533, -0.14368, 0.207496, -0.077276, -0.227243, -0.056818, 0.768173, -0.257068, -0.247499, -0.249874, -0.294586, -0.000288, -0.141394, -0.093732, -0.109708, -0.092622, -0.132063, 0.128921, 0.125494, 0.133719, 0.38246, 0.125198, 0.102534, 0.140828, 0.153737, 0.106462, 0.104044, 0.104978, 0.10489, 0.106931]"
COCCNC(C)(CC(C)C)c1nc(C)cs1,"[-0.134539, -0.260163, 0.048778, -0.019279, -0.456982, 0.254401, -0.40505, -0.227684, 0.14566, -0.36976, -0.361113, 0.126817, -0.379339, 0.274495, -0.387107, -0.306076, 0.01707, 0.076298, 0.099157, 0.076831, 0.048165, 0.049483, 0.051736, 0.076966, 0.238405, 0.120242, 0.127076, 0.113643, 0.079067, 0.089126, 0.044153, 0.103043, 0.098757, 0.101893, 0.093972, 0.105506, 0.099765, 0.129708, 0.125349, 0.125601, 0.165931]"
CC(C)(C)OC(=O)N1CC2CC2(c2ccc(N)cc2)C1,"[-0.439594, 0.455847, -0.436206, -0.421821, -0.365073, 0.672983, -0.606517, -0.240763, -0.018273, -0.080959, -0.295627, 0.076689, 0.013515, -0.121059, -0.23354, 0.293776, -0.673537, -0.228693, -0.12067, -0.045773, 0.121297, 0.12806, 0.121212, 0.127394, 0.122172, 0.124409, 0.119161, 0.120464, 0.119906, 0.075843, 0.065583, 0.098906, 0.123639, 0.119986, 0.103188, 0.116782, 0.322146, 0.314194, 0.113287, 0.107409, 0.071586, 0.078676]"
s1c(N(N)Cc2ccccc2)nnc1-c1c(C)cccc1,"[-0.028262, 0.21686, 0.00868, -0.560293, -0.095332, 0.073658, -0.153476, -0.091001, -0.104144, -0.092244, -0.141734, -0.304232, -0.219666, 0.131029, -0.022629, 0.139626, -0.374363, -0.162365, -0.085607, -0.107464, -0.121274, 0.288139, 0.289498, 0.08664, 0.099211, 0.108713, 0.105131, 0.104757, 0.106808, 0.112185, 0.121024, 0.122647, 0.119224, 0.110273, 0.103249, 0.107956, 0.108779]"
Cc1csc(Cn2ccc(=O)c3cccc(OC(F)(F)F)c23)n1,"[-0.389549, 0.283455, -0.295308, 0.06497, 0.16401, -0.104823, -0.053957, 0.069253, -0.305267, 0.43159, -0.525243, -0.092516, -0.078293, -0.086049, -0.165483, 0.169328, -0.384183, 0.948189, -0.244338, -0.248131, -0.2537, 0.06173, -0.403467, 0.13094, 0.130238, 0.131683, 0.16925, 0.110294, 0.123546, 0.114793, 0.145928, 0.117458, 0.119483, 0.144169]"
Cc1cccc(C)c1C#Cc1ccc(CCC(=O)O)cc1,"[-0.371452, 0.134015, -0.183055, -0.081908, -0.185057, 0.134265, -0.372733, -0.002295, -0.100948, -0.137631, 0.12309, -0.123534, -0.14424, 0.106952, -0.151478, -0.273617, 0.700423, -0.566207, -0.559157, -0.155796, -0.121737, 0.11875, 0.11894, 0.118535, 0.109167, 0.100534, 0.110254, 0.119727, 0.118874, 0.118882, 0.11207, 0.111883, 0.091694, 0.09157, 0.118319, 0.130678, 0.419034, 0.113267, 0.109923]"
S1C=CN2C(=O)C(CC)C(=O)N(CC3CC3)C12,"[-0.008656, -0.22625, -0.011058, -0.185715, 0.506073, -0.498843, -0.229896, -0.07018, -0.33122, 0.503195, -0.511746, -0.241179, -0.028061, -0.024105, -0.249417, -0.234775, 0.18694, 0.170453, 0.130439, 0.136384, 0.08132, 0.079446, 0.103319, 0.098424, 0.104587, 0.077884, 0.085474, 0.083188, 0.110041, 0.103684, 0.110496, 0.114227, 0.065528]"
CC1=C[C@@]2(CC#N)[C@@H](O)C[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]2CC1,"[-0.376655, 0.153817, -0.26284, 0.078597, -0.225843, 0.35302, -0.493829, 0.198, -0.544017, -0.234489, -0.04334, 0.129406, -0.389952, -0.182166, -0.117352, -0.168532, 0.031965, -0.369035, 0.640082, -0.537071, -0.545747, -0.05989, -0.151518, -0.163741, 0.113862, 0.110983, 0.117665, 0.099994, 0.120195, 0.129562, 0.055119, 0.361896, 0.091398, 0.078195, 0.060636, 0.108969, 0.11309, 0.11643, 0.073146, 0.078409, 0.063303, 0.076937, 0.074934, 0.081476, 0.116639, 0.122684, 0.120143, 0.417574, 0.060451, 0.077664, 0.068876, 0.085196, 0.085705]"
CC1CCN(S(=O)(=O)c2ccc3c(c2)C(C(C)C)C(=O)N3)CC1,"[-0.367893, 0.082622, -0.182202, -0.006816, -0.314424, 1.107381, -0.579055, -0.575614, -0.133114, -0.065548, -0.198271, 0.213757, -0.009055, -0.108109, -0.173825, 0.132944, -0.374169, -0.373098, 0.563475, -0.526699, -0.435323, -0.01057, -0.179248, 0.103719, 0.102728, 0.102477, 0.044047, 0.080232, 0.085703, 0.077571, 0.058937, 0.120175, 0.13191, 0.124029, 0.122575, 0.053376, 0.11643, 0.110448, 0.103671, 0.103485, 0.111667, 0.109043, 0.348801, 0.056017, 0.082272, 0.079261, 0.084275]"
S=C(SCSC(=S)N1CCOCC1)N1CCOCC1,"[-0.465978, 0.182718, -0.024447, -0.155975, -0.067759, 0.190134, -0.479832, -0.046637, -0.066697, 0.042527, -0.301308, 0.046109, -0.072164, -0.04071, -0.065513, 0.04332, -0.302407, 0.044962, -0.076532, 0.12733, 0.144405, 0.100292, 0.089782, 0.060878, 0.084068, 0.083971, 0.059609, 0.101071, 0.092073, 0.092224, 0.100648, 0.059546, 0.08359, 0.086343, 0.060641, 0.092944, 0.096774]"
CN1CCC(c2nccnc2NCC(F)F)CC1,"[-0.233002, -0.20738, -0.026656, -0.172643, -0.018031, 0.114301, -0.309105, -0.029191, 0.04364, -0.392013, 0.292881, -0.370102, -0.11069, 0.435158, -0.232222, -0.232929, -0.17456, -0.014838, 0.096409, 0.09882, 0.075579, 0.075322, 0.0456, 0.079291, 0.078951, 0.06491, 0.097152, 0.099424, 0.273709, 0.102588, 0.109736, 0.051891, 0.08867, 0.08951, 0.053084, 0.056733]"
Cc1sc2ccn(C)c(=O)c2c1C(=O)NCC1CCCO1,"[-0.361179, 0.087361, 0.021422, 0.054185, -0.245522, 0.015317, -0.0264, -0.230448, 0.45053, -0.54107, -0.13862, -0.126847, 0.562797, -0.58594, -0.405049, -0.063472, 0.182038, -0.188641, -0.158034, 0.070206, -0.321014, 0.133536, 0.129368, 0.141022, 0.13882, 0.117135, 0.127459, 0.112889, 0.116015, 0.296368, 0.081288, 0.07726, 0.042257, 0.083323, 0.088811, 0.081108, 0.078259, 0.044786, 0.058677]"
Cc1cc(C)n2nc(C(=O)Nn3cnc4ccccc4c3=O)nc2n1,"[-0.416688, 0.38651, -0.334219, 0.303991, -0.411768, 0.050256, -0.300779, 0.205704, 0.488733, -0.472682, -0.333389, -0.004751, 0.194271, -0.42343, 0.232503, -0.160559, -0.061052, -0.101322, -0.074495, -0.129552, 0.462203, -0.510973, -0.487485, 0.430913, -0.447001, 0.145987, 0.133154, 0.145467, 0.154509, 0.151744, 0.151174, 0.152283, 0.299251, 0.116394, 0.124727, 0.112566, 0.11298, 0.114826]"
CC(=O)c1cnn(-c2ccccc2Cl)c1C(F)(F)F,"[-0.465284, 0.524059, -0.469684, -0.147449, 0.000753, -0.275358, 0.149321, 0.066131, -0.129129, -0.089277, -0.063493, -0.143021, 0.08646, -0.080117, -0.097001, 0.763148, -0.245434, -0.232367, -0.241349, 0.149943, 0.145116, 0.148328, 0.13501, 0.137581, 0.118669, 0.117944, 0.1365]"
CCOC(=O)c1oc2cccc(O)c2c1CNCc1ccccc1,"[-0.373198, 0.124786, -0.284278, 0.548825, -0.525082, -0.003688, -0.176418, 0.240505, -0.243065, -0.034985, -0.289875, 0.319532, -0.457217, -0.171774, 0.033317, -0.013407, -0.427068, -0.021273, 0.085306, -0.157184, -0.100151, -0.109984, -0.099293, -0.139642, 0.117793, 0.119691, 0.11608, 0.066708, 0.070831, 0.140669, 0.106641, 0.127318, 0.404118, 0.0859, 0.058934, 0.222851, 0.073019, 0.049452, 0.104113, 0.101029, 0.100778, 0.102935, 0.106451]"
COc1ccc(-c2cc(=O)c3ncccc3o2)cc1,"[-0.13499, -0.207863, 0.27532, -0.21358, -0.089594, -0.03517, 0.277689, -0.377149, 0.422484, -0.503403, 0.018414, -0.302432, 0.083671, -0.109052, -0.146377, 0.20623, -0.181823, -0.079991, -0.238382, 0.100082, 0.113921, 0.099418, 0.137092, 0.117245, 0.161816, 0.094358, 0.123346, 0.14622, 0.117671, 0.124828]"
S1/C(=C\C2c3c(cccc3)NC2=O)C(=O)N=C1Nc1sccn1,"[-0.058602, -0.104505, -0.04637, -0.128943, -0.018022, 0.192353, -0.205502, -0.076194, -0.133041, -0.115647, -0.429888, 0.563408, -0.531151, 0.564078, -0.486448, -0.531209, 0.383381, -0.32554, 0.29074, 0.061317, -0.22653, 0.052073, -0.396565, 0.128314, 0.126671, 0.125053, 0.107336, 0.107843, 0.11516, 0.349891, 0.354922, 0.170054, 0.121561]"
O=c1n(-c2cc(C#N)ccc2)nnc2n1cnc2C(=O)N,"[-0.491469, 0.579748, -0.074404, 0.160684, -0.175935, 0.067344, 0.279641, -0.433622, -0.101021, -0.062236, -0.134137, -0.003411, -0.175652, 0.195191, -0.157138, 0.173534, -0.347988, -0.015409, 0.595994, -0.570296, -0.681733, 0.146608, 0.128169, 0.125522, 0.1412, 0.135512, 0.359708, 0.335597]"
COc1ccc(-c2nn3c(NC(C)C)cc(C)nc3c2C)cc1OC,"[-0.13363, -0.186106, 0.136638, -0.222731, -0.136256, 0.047245, 0.114943, -0.38161, 0.025238, 0.362595, -0.412864, 0.2718, -0.400493, -0.398701, -0.424977, 0.361574, -0.402801, -0.477606, 0.224534, -0.093181, -0.319564, -0.236528, 0.155976, -0.197009, -0.129109, 0.108846, 0.096631, 0.096595, 0.122282, 0.109222, 0.297901, 0.05808, 0.119145, 0.112484, 0.115557, 0.116724, 0.114123, 0.118618, 0.138624, 0.12831, 0.127826, 0.127368, 0.114067, 0.113231, 0.109327, 0.129814, 0.090884, 0.094363, 0.092599]"
O=C1OCC2c3c1c1c(occ1COC(=O)C)c(OC)c3C=CC2,"[-0.524908, 0.578005, -0.294868, 0.029994, -0.03981, 0.047145, -0.181416, -0.0092, 0.067525, -0.150678, -0.002648, -0.050379, 0.054385, -0.307064, 0.683147, -0.558366, -0.499359, 0.147783, -0.161496, -0.138235, -0.04757, -0.156688, -0.085666, -0.144406, 0.067249, 0.088835, 0.081112, 0.133504, 0.098534, 0.09352, 0.149407, 0.161979, 0.157722, 0.106337, 0.107737, 0.107136, 0.109619, 0.099811, 0.094059, 0.088217]"
CC1(C)[C@]2(c3nc(CN)cs3)CC[C@@]1(C)C(=O)O2,"[-0.390805, 0.125415, -0.36947, 0.195256, 0.120353, -0.358255, 0.177724, 0.013418, -0.670529, -0.294921, 0.079539, -0.211656, -0.170964, 0.006754, -0.359247, 0.570914, -0.502485, -0.337501, 0.1227, 0.116251, 0.122783, 0.117841, 0.120107, 0.115062, 0.077419, 0.081842, 0.278489, 0.278884, 0.168473, 0.104791, 0.109956, 0.098915, 0.100215, 0.118906, 0.120766, 0.123059]"
BrC1C(C)(C)Oc2c(cc3c(oc(=O)cc3)c2)C1O,"[-0.155378, -0.088489, 0.357825, -0.431882, -0.4239, -0.256193, 0.267646, -0.105087, -0.10327, -0.062162, 0.276599, -0.253198, 0.606111, -0.546691, -0.29541, -0.011234, -0.328817, 0.199851, -0.542599, 0.119583, 0.140127, 0.126725, 0.129466, 0.130478, 0.134526, 0.124565, 0.126676, 0.15214, 0.125345, 0.164151, 0.050697, 0.371795]"
Cc1ccc2c(c1)C(=O)CC(C1CCCN(C(=O)n3ccnc3)C1)O2,"[-0.374114, 0.128352, -0.103465, -0.21459, 0.254549, -0.17317, -0.131735, 0.476959, -0.485534, -0.341639, 0.186705, -0.05121, -0.152321, -0.140483, -0.023231, -0.221032, 0.581309, -0.538768, -0.123662, -0.084691, -0.035384, -0.3865, 0.11637, -0.041539, -0.258416, 0.120519, 0.117996, 0.117255, 0.111265, 0.134909, 0.111738, 0.136666, 0.134403, 0.05091, 0.073959, 0.080876, 0.079241, 0.081715, 0.090891, 0.083196, 0.068703, 0.137603, 0.123525, 0.120987, 0.083154, 0.077728]"
CCN=C(N)Nc1cc(Cl)c(OC)cc1OC,"[-0.345783, 0.089419, -0.537506, 0.555762, -0.730012, -0.43184, 0.14185, -0.242455, 0.028585, -0.126695, 0.189579, -0.256521, -0.129525, -0.330678, 0.173614, -0.200977, -0.129696, 0.099617, 0.104717, 0.100366, 0.04418, 0.04764, 0.341694, 0.33762, 0.304213, 0.127639, 0.110411, 0.097778, 0.087775, 0.153795, 0.105797, 0.114688, 0.104948]"
CCCC(C)(N)c1nc(-c2cccs2)nn1C,"[-0.324863, -0.075293, -0.196311, 0.28649, -0.403316, -0.715185, 0.18243, -0.486474, 0.285668, -0.049629, -0.143955, -0.118078, -0.194101, 0.090426, -0.386741, 0.156469, -0.242072, 0.103528, 0.100752, 0.098227, 0.066576, 0.064578, 0.087832, 0.089424, 0.111225, 0.121915, 0.128421, 0.291033, 0.289382, 0.129922, 0.127627, 0.151659, 0.120416, 0.137193, 0.114822]"
Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)OC1CCCCC1=O,"[-0.397357, 0.313765, -0.468258, 0.356688, 0.143242, -0.133359, -0.036729, -0.135536, 0.101634, -0.344362, -0.375086, 0.525915, -0.568366, -0.151655, -0.277926, 0.633678, -0.534709, -0.310985, 0.090014, -0.172561, -0.126782, -0.118134, -0.2635, 0.45612, -0.464819, 0.131873, 0.131674, 0.134444, 0.12065, 0.120108, 0.12333, 0.093186, 0.318506, 0.140445, 0.125785, 0.084537, 0.097903, 0.085013, 0.077335, 0.076089, 0.075134, 0.079246, 0.117491, 0.126318]"
O=C(N(OC)Cc1ccccc1)N1C(=O)C[C@@H]1Cc1ccccc1,"[-0.543375, 0.575185, -0.087978, -0.157364, -0.151089, -0.096855, 0.084734, -0.147911, -0.093584, -0.107927, -0.093618, -0.15086, -0.294692, 0.562808, -0.476557, -0.349811, 0.16512, -0.23307, 0.112379, -0.15541, -0.094501, -0.111592, -0.092145, -0.157184, 0.094648, 0.113165, 0.079786, 0.091456, 0.105913, 0.108612, 0.104849, 0.102294, 0.10294, 0.107672, 0.142801, 0.147166, 0.066945, 0.104114, 0.099636, 0.111033, 0.103764, 0.103793, 0.101094, 0.103617]"
O=C1O[C@@H]2[C@H]3C(C)=CC(=O)[C@H]3[C@](O)(C)C[C@@H](OC(=O)C(=C)C)[C@H]2C1=C,"[-0.515102, 0.565284, -0.309568, 0.158826, -0.108217, 0.224172, -0.384812, -0.3303, 0.479577, -0.502851, -0.22721, 0.393463, -0.589364, -0.446126, -0.274801, 0.185819, -0.292115, 0.557554, -0.531523, 0.049212, -0.296809, -0.358424, -0.131412, -0.031982, -0.237919, 0.053697, 0.104999, 0.141163, 0.134673, 0.132265, 0.156323, 0.104853, 0.383699, 0.12088, 0.129968, 0.129456, 0.105106, 0.118043, 0.065209, 0.14534, 0.148052, 0.123878, 0.122794, 0.123897, 0.104944, 0.158835, 0.146552]"
O=C(Nc1ccc(N2CCN(c3ccccc3)C2=O)nc1)c1ccoc1,"[-0.532312, 0.546669, -0.409237, 0.179685, -0.124664, -0.210316, 0.328242, -0.227026, -0.024366, -0.032211, -0.196022, 0.20179, -0.213455, -0.077702, -0.130877, -0.07962, -0.198447, 0.571782, -0.531017, -0.386757, -0.008329, -0.145933, -0.229707, 0.03162, -0.112331, 0.045059, 0.300085, 0.139118, 0.139233, 0.087275, 0.081504, 0.087404, 0.085141, 0.110746, 0.102282, 0.100711, 0.106272, 0.123754, 0.098484, 0.150339, 0.123531, 0.129603]"
Cc1cccc(NC(=O)C2=C3c4ccccc4S(=O)(=O)N3CC2)c1,"[-0.373979, 0.178821, -0.194189, -0.075487, -0.214643, 0.255274, -0.418145, 0.525383, -0.528439, -0.177764, 0.144181, 0.037682, -0.09153, -0.067123, -0.0764, -0.069441, -0.139715, 1.138601, -0.562614, -0.556582, -0.287966, 0.031235, -0.147472, -0.281082, 0.118477, 0.116094, 0.117573, 0.104355, 0.105151, 0.127326, 0.297905, 0.127985, 0.116409, 0.11442, 0.129731, 0.082327, 0.081337, 0.089118, 0.100695, 0.12249]"
CC1(O)C=COC(COC(=O)c2ccccc2)C1(C)O,"[-0.432724, 0.325226, -0.570173, -0.353341, 0.086333, -0.225734, 0.099633, 0.019349, -0.275637, 0.57177, -0.535974, -0.067805, -0.091309, -0.098563, -0.076807, -0.100886, -0.08496, 0.254684, -0.423668, -0.553414, 0.122, 0.120388, 0.115447, 0.38767, 0.130815, 0.100156, 0.071257, 0.089117, 0.087892, 0.112196, 0.109205, 0.107338, 0.111052, 0.112233, 0.120248, 0.124616, 0.129678, 0.382694]"
[O-][N+](=O)c1n([C@@H]2c3c(ccc(C#N)c3)OC(C)(C)[C@H]2O)ccc1,"[-0.401656, 0.565421, -0.410298, 0.060386, -0.0206, 0.022959, -0.082716, 0.249726, -0.201417, -0.082973, 0.022587, 0.275174, -0.459223, -0.115275, -0.268691, 0.319053, -0.424441, -0.427497, 0.113402, -0.518582, -0.01757, -0.1723, -0.176786, 0.105083, 0.144701, 0.124947, 0.127747, 0.127422, 0.126179, 0.13801, 0.133347, 0.129927, 0.135318, 0.051655, 0.375395, 0.129889, 0.144123, 0.157575]"
S(=O)(=O)(N1[C@H](CC(=O)OCC)OC[C@@H]1C)c1ccc(C)cc1,"[1.120429, -0.56489, -0.558855, -0.399109, 0.315492, -0.383701, 0.643087, -0.535741, -0.310122, 0.126337, -0.374063, -0.312831, 0.020381, 0.163265, -0.3914, -0.118479, -0.074574, -0.154814, 0.182808, -0.382035, -0.151867, -0.073676, 0.059131, 0.140621, 0.129002, 0.062994, 0.067352, 0.113292, 0.116739, 0.119015, 0.082199, 0.063491, 0.065082, 0.113919, 0.117748, 0.115129, 0.118092, 0.118854, 0.127545, 0.12149, 0.124778, 0.121092, 0.116793]"
OCC1(Nc2ccccc2F)CCN(C2CC2)C1,"[-0.536353, 0.035296, 0.239967, -0.425086, 0.133213, -0.196473, -0.105431, -0.122775, -0.219994, 0.183485, -0.150246, -0.227006, -0.012062, -0.223921, 0.091809, -0.256992, -0.277894, -0.116734, 0.381889, 0.057268, 0.078052, 0.272566, 0.103959, 0.102809, 0.105724, 0.134357, 0.098047, 0.091281, 0.053331, 0.05653, 0.065388, 0.111972, 0.116493, 0.111845, 0.113481, 0.068791, 0.063414]"
S1(=O)(=O)C(C(=O)N(C)C)c2c(cccc2)-c2c(cccc2)C1,"[1.108833, -0.580313, -0.567596, -0.288864, 0.496901, -0.533707, -0.098934, -0.21992, -0.217476, 0.035377, 0.022564, -0.134521, -0.087176, -0.087018, -0.121501, 0.002661, 0.077684, -0.133032, -0.092233, -0.090745, -0.128013, -0.350379, 0.124981, 0.096107, 0.126279, 0.10452, 0.101948, 0.107603, 0.120936, 0.114714, 0.110129, 0.111005, 0.117561, 0.11588, 0.106443, 0.10907, 0.107901, 0.148485, 0.163843]"
c1ccc([C@H]2CO[C@]3(CCCN[C@H]3c3ccccc3)C2)cc1,"[-0.115983, -0.092315, -0.160205, 0.075147, -0.017771, 0.041374, -0.316852, 0.255117, -0.205587, -0.139232, 0.026951, -0.444401, 0.043438, 0.065764, -0.139284, -0.109054, -0.116009, -0.104543, -0.140952, -0.243687, -0.148295, -0.093223, 0.103547, 0.102954, 0.104185, 0.066826, 0.046039, 0.068624, 0.08045, 0.090613, 0.079955, 0.070535, 0.050933, 0.041444, 0.239773, 0.056239, 0.098314, 0.100093, 0.098666, 0.098665, 0.100322, 0.093644, 0.089194, 0.093816, 0.104771]"
CCc1cccc(C)c1-n1nnnc1C(C)(C)N(C)C,"[-0.315421, -0.114301, 0.057218, -0.156652, -0.07287, -0.161876, 0.112615, -0.372174, 0.015733, 0.057679, -0.147603, -0.089146, -0.302292, 0.190284, 0.241628, -0.400895, -0.423303, -0.170873, -0.23064, -0.219326, 0.099387, 0.108159, 0.105036, 0.087493, 0.072836, 0.114888, 0.107869, 0.114113, 0.114455, 0.128937, 0.127092, 0.127646, 0.122472, 0.127221, 0.115038, 0.1242, 0.13201, 0.096652, 0.111024, 0.080648, 0.104775, 0.102263, 0.078002]"
[S@](=O)(N1[C@@H](CCO)c2c(cc(CO)cc2)C1)C(C)(C)C,"[0.535443, -0.577781, -0.286828, 0.097028, -0.231041, 0.129317, -0.559105, 0.000724, 0.059629, -0.198997, 0.046821, 0.08149, -0.550841, -0.153758, -0.12753, -0.052923, 0.183622, -0.377479, -0.396675, -0.385325, 0.050827, 0.087331, 0.087458, 0.03414, 0.064347, 0.370239, 0.117964, 0.052407, 0.076087, 0.37713, 0.106633, 0.104335, 0.073582, 0.095917, 0.118399, 0.121826, 0.113565, 0.126489, 0.115419, 0.110658, 0.120343, 0.125492, 0.113618]"
CC(NC(C)c1ccc2ccccc2c1O)C(N)=O,"[-0.372634, 0.081153, -0.467452, 0.178562, -0.39571, -0.072373, -0.115764, -0.18873, 0.084085, -0.137841, -0.09809, -0.09639, -0.138617, -0.053833, 0.226123, -0.473288, 0.594214, -0.682227, -0.62049, 0.117169, 0.118387, 0.126939, 0.052264, 0.243414, 0.058838, 0.115804, 0.111709, 0.111997, 0.108266, 0.110467, 0.11116, 0.104088, 0.107828, 0.095813, 0.383135, 0.322805, 0.349218]"
CCCCN1C(=O)[C@@H](C)[C@@]1(Cc1ccccc1)C(=O)O,"[-0.331291, -0.06938, -0.153754, -0.004961, -0.216309, 0.482322, -0.523297, -0.094969, -0.33594, 0.071331, -0.234766, 0.107912, -0.150805, -0.095606, -0.108308, -0.090695, -0.141754, 0.624328, -0.531571, -0.526848, 0.099923, 0.099903, 0.100827, 0.066741, 0.062793, 0.071705, 0.07922, 0.071657, 0.081692, 0.10102, 0.114099, 0.112364, 0.124275, 0.106117, 0.101056, 0.105295, 0.100759, 0.103144, 0.104761, 0.093794, 0.423214]"
O=C(CC(C(=O)O)n1cncn1)c1ccc(Br)cc1,"[-0.460773, 0.464702, -0.307448, -0.019325, 0.645414, -0.517049, -0.537474, 0.108925, 0.094242, -0.424994, 0.149998, -0.324242, -0.042523, -0.064157, -0.144112, 0.130558, -0.122487, -0.137185, -0.07683, 0.138084, 0.12782, 0.117211, 0.431804, 0.142043, 0.124405, 0.119411, 0.136255, 0.12985, 0.117876]"
COc1cc2c(c(F)c1OC)CCC(C(=O)O)C2,"[-0.128114, -0.195056, 0.176109, -0.315883, 0.083841, -0.086387, 0.129241, -0.132657, 0.01598, -0.175514, -0.131785, -0.13501, -0.133593, -0.107273, 0.670955, -0.567706, -0.567034, -0.173004, 0.09608, 0.09747, 0.109527, 0.121796, 0.09939, 0.100727, 0.092486, 0.087742, 0.083138, 0.087973, 0.084673, 0.098026, 0.427416, 0.091634, 0.094809]"
CC(C)=CCC/C(C)=C/CC(P(=O)(O)O)P(=O)(O)O,"[-0.385995, 0.182698, -0.369641, -0.218979, -0.101416, -0.167434, 0.154906, -0.373931, -0.204166, -0.074348, -0.553634, 1.372378, -0.795253, -0.672926, -0.691031, 1.378187, -0.789628, -0.666864, -0.70433, 0.110352, 0.112089, 0.113695, 0.114036, 0.113974, 0.10789, 0.088641, 0.070652, 0.070574, 0.083727, 0.074555, 0.123208, 0.111683, 0.114263, 0.098034, 0.09455, 0.087609, 0.164959, 0.440113, 0.47003, 0.441576, 0.475196]"
COc1cc(Cl)cc(Cl)c1-c1cc(C(=O)O)n(C)n1,"[-0.133557, -0.185575, 0.270389, -0.315018, 0.20694, -0.118394, -0.268264, 0.16364, -0.100768, -0.137983, 0.169688, -0.266768, -0.086623, 0.620162, -0.527589, -0.526841, 0.243532, -0.25365, -0.325412, 0.11531, 0.103654, 0.103405, 0.139024, 0.149354, 0.152997, 0.415607, 0.136071, 0.128358, 0.12831]"
Fc1ccc(Oc2cc3c(cc2)OC[C@H](CN(O)C(=O)N)O3)cc1,"[-0.169979, 0.272532, -0.212325, -0.175, 0.242227, -0.251259, 0.25789, -0.308446, 0.16804, 0.117318, -0.165145, -0.225984, -0.240872, -0.021996, 0.14372, -0.117103, -0.084644, -0.424415, 0.66426, -0.600556, -0.735039, -0.248329, -0.18027, -0.207697, 0.141874, 0.133968, 0.158668, 0.132705, 0.125363, 0.094214, 0.08254, 0.060819, 0.095058, 0.116503, 0.37145, 0.373363, 0.346626, 0.127038, 0.142881]"
c1cn(Cc2nnc3n2CCC3)c(-c2ccc(C3CCCCO3)o2)n1,"[-0.033225, -0.132317, 0.005443, -0.101706, 0.223146, -0.328761, -0.327343, 0.270696, -0.104902, -0.013911, -0.12374, -0.19437, 0.184623, 0.115867, -0.195603, -0.235037, 0.163466, 0.148979, -0.19304, -0.111217, -0.171538, 0.07266, -0.318619, -0.177117, -0.429371, 0.121051, 0.137957, 0.111564, 0.127178, 0.090163, 0.068073, 0.09258, 0.08915, 0.113445, 0.110327, 0.152376, 0.153161, 0.058247, 0.089001, 0.092276, 0.05928, 0.078258, 0.088186, 0.064506, 0.062375, 0.047786]"
O=C(NN=C(C1=C(O)CC(C)(C)CC1=O)C)c1cnccc1,"[-0.522827, 0.516361, -0.275783, -0.232169, 0.298346, -0.311534, 0.373102, -0.462669, -0.298169, 0.255467, -0.389379, -0.387935, -0.316565, 0.471619, -0.50314, -0.416943, -0.092714, 0.083753, -0.33438, 0.096481, -0.135315, -0.065119, 0.278462, 0.404477, 0.12256, 0.112577, 0.117591, 0.112513, 0.104262, 0.1099, 0.108855, 0.114461, 0.119593, 0.112237, 0.140967, 0.124166, 0.144736, 0.099228, 0.087369, 0.120111, 0.115444]"
s1cc([C@@H]2C(=O)[C@H]3O[C@@]34[C@@]2(C)CC(=O)CC4(C)C)cc1,"[0.093293, -0.250876, 0.09189, -0.182463, 0.452527, -0.432387, -0.060993, -0.272323, 0.123589, 0.122101, -0.386112, -0.321656, 0.534024, -0.495885, -0.319571, 0.191457, -0.384087, -0.390683, -0.169297, -0.190508, 0.159228, 0.115099, 0.12427, 0.122535, 0.116007, 0.123584, 0.129089, 0.130559, 0.123544, 0.126269, 0.116418, 0.120138, 0.116488, 0.112261, 0.112887, 0.119847, 0.12795, 0.151786]"
COC(=O)c1c(Br)ccc(Cl)c1F,"[-0.123696, -0.2448, 0.600358, -0.507781, -0.202158, 0.118071, -0.083124, -0.139132, -0.092291, 0.029687, -0.081491, 0.243304, -0.12251, 0.11528, 0.107551, 0.107079, 0.135349, 0.140305]"
Clc1[n+]([O-])cc(C(=O)NC(c2ccccc2)c2ccccc2)cc1,"[-0.06704, 0.146619, 0.32922, -0.497594, -0.077965, -0.048668, 0.537726, -0.539247, -0.433191, 0.091788, 0.052452, -0.147717, -0.094386, -0.106686, -0.092723, -0.137177, 0.050406, -0.142792, -0.086091, -0.103296, -0.091317, -0.143804, -0.107814, -0.152805, 0.152983, 0.297281, 0.09041, 0.099705, 0.10399, 0.102425, 0.106042, 0.103999, 0.103772, 0.102478, 0.102049, 0.105561, 0.112895, 0.129645, 0.148868]"
CC(=O)Oc1ccc(OC(C)=O)c2c1ncn2C(C)=O,"[-0.500395, 0.700074, -0.531427, -0.296486, 0.200951, -0.183735, -0.176395, 0.180321, -0.28961, 0.694579, -0.503579, -0.519942, 0.01932, 0.056794, -0.374758, 0.174393, -0.136969, 0.621992, -0.482952, -0.514872, 0.166375, 0.154867, 0.165387, 0.140023, 0.140056, 0.162068, 0.162919, 0.168975, 0.129068, 0.156887, 0.155765, 0.160308]"
COc1c(Cl)cc(Cl)cc1C(O)CCO,"[-0.129677, -0.230253, 0.138439, 0.069692, -0.090505, -0.217055, 0.164381, -0.126759, -0.195948, -0.042319, 0.228735, -0.551817, -0.212676, 0.13158, -0.57201, 0.089987, 0.086907, 0.110763, 0.14685, 0.129509, 0.034148, 0.374273, 0.101485, 0.100462, 0.03762, 0.044834, 0.379352]"
OP1(N2CC[N+]3(CCNCC3)CC2)=NCCCO1,"[-0.667108, 1.245303, -0.425939, -0.024065, -0.091679, 0.1543, -0.097872, -0.020483, -0.454401, -0.005218, -0.08149, -0.093841, -0.022418, -0.850292, 0.108117, -0.216587, 0.108235, -0.447869, 0.445747, 0.100536, 0.095854, 0.121961, 0.130476, 0.122612, 0.121694, 0.067328, 0.113158, 0.271259, 0.093984, 0.068222, 0.115192, 0.11602, 0.126248, 0.121377, 0.120184, 0.088419, 0.047906, 0.051179, 0.115558, 0.088316, 0.062716, 0.077365]"
O=P(O)(O)C(=Nc1cccnc1)P(=O)(O)O,"[-0.801039, 1.367951, -0.672007, -0.67436, -0.249409, -0.162064, 0.150923, -0.127281, -0.132217, 0.062037, -0.355162, 0.026329, 1.357392, -0.78345, -0.665552, -0.671208, 0.463569, 0.46644, 0.135379, 0.132004, 0.089509, 0.105393, 0.46196, 0.474865]"
CCC(=O)N(c1ccccn1)C(C)CN1CCCCC1,"[-0.304526, -0.212589, 0.543486, -0.558901, -0.276194, 0.34316, -0.197984, -0.035633, -0.167058, 0.098285, -0.387485, 0.160376, -0.392526, -0.097942, -0.221378, -0.022026, -0.14369, -0.115258, -0.149422, -0.023431, 0.111181, 0.099271, 0.111334, 0.115046, 0.09504, 0.132456, 0.114621, 0.114447, 0.085686, 0.065084, 0.123021, 0.110729, 0.12079, 0.053149, 0.080264, 0.044699, 0.053582, 0.072379, 0.075948, 0.061589, 0.064184, 0.067047, 0.075035, 0.055212, 0.05894]"
COc1cc2cc(CC=C(C)C)c(=O)oc2cc1O,"[-0.136759, -0.187573, 0.138032, -0.256633, -0.028872, -0.08895, -0.074155, -0.123419, -0.215744, 0.187222, -0.37856, -0.371812, 0.548074, -0.544603, -0.248519, 0.254463, -0.359478, 0.258451, -0.460906, 0.098244, 0.112311, 0.098299, 0.130744, 0.117022, 0.095828, 0.091521, 0.09424, 0.11082, 0.11107, 0.113819, 0.118451, 0.116243, 0.113488, 0.162829, 0.40481]"
COc1cccc(OC)c1-c1ccc(C(N)=O)c(N)n1,"[-0.128158, -0.197177, 0.252237, -0.284492, -0.033145, -0.284875, 0.252156, -0.199316, -0.130431, -0.217398, 0.312145, -0.247439, -0.024481, -0.246521, 0.604269, -0.718039, -0.583756, 0.461943, -0.652067, -0.475692, 0.097628, 0.106607, 0.096643, 0.119563, 0.103267, 0.119971, 0.098455, 0.095806, 0.108905, 0.12362, 0.1049, 0.352694, 0.339639, 0.338659, 0.333879]"
CC(CO)C(C)NC(=O)Nc1cccc(Cl)c1Oc1cccnc1,"[-0.357426, -0.013799, 0.092438, -0.560225, 0.185836, -0.390124, -0.46709, 0.68981, -0.611525, -0.454334, 0.181003, -0.210033, -0.061399, -0.18654, 0.067685, -0.086832, 0.077165, -0.215932, 0.203211, -0.175181, -0.108202, 0.054732, -0.32038, -0.013296, 0.104039, 0.10176, 0.114893, 0.071558, 0.04297, 0.040895, 0.377519, 0.059453, 0.11812, 0.115177, 0.117769, 0.295389, 0.312054, 0.114461, 0.113519, 0.130302, 0.130345, 0.120491, 0.087399, 0.112324]"
O=C(O)c1cnn(-c2ccccc2O)c1-c1cccs1,"[-0.53097, 0.672663, -0.54565, -0.251379, -0.014719, -0.29203, 0.130348, 0.021337, -0.135581, -0.127403, -0.056355, -0.239995, 0.27074, -0.480482, 0.122028, -0.037637, -0.14816, -0.115525, -0.194072, 0.128201, 0.407183, 0.129896, 0.126627, 0.111781, 0.107886, 0.131226, 0.407043, 0.126044, 0.123976, 0.152978]"
CNc1nc2c(=O)n(C)c(=O)n(C)c2n1C1CCCCC1,"[-0.166881, -0.416397, 0.39758, -0.460009, -0.101187, 0.476372, -0.53271, -0.200822, -0.197478, 0.564839, -0.57104, -0.128489, -0.215881, 0.198151, -0.163049, 0.13748, -0.19264, -0.113097, -0.130365, -0.117022, -0.194333, 0.089667, 0.100765, 0.101815, 0.289602, 0.122935, 0.118816, 0.113258, 0.115795, 0.13029, 0.109189, 0.060636, 0.089809, 0.078651, 0.072901, 0.070017, 0.071601, 0.072601, 0.074772, 0.071831, 0.085229, 0.086797]"
Cc1noc(C)c1CC(=O)NS(=O)(=O)N(C)Cc1ccccc1,"[-0.378034, 0.220382, -0.300633, -0.0874, 0.2508, -0.403288, -0.150631, -0.26401, 0.612187, -0.536568, -0.589988, 1.233693, -0.558853, -0.540114, -0.239672, -0.215467, -0.056609, 0.06642, -0.140189, -0.091121, -0.104697, -0.090937, -0.134123, 0.143198, 0.135534, 0.140593, 0.150803, 0.125193, 0.143478, 0.135368, 0.139161, 0.315517, 0.110315, 0.127003, 0.105581, 0.105761, 0.089346, 0.111685, 0.105729, 0.104263, 0.105387, 0.104939]"
Cc1cnc2cc(Cl)ccc2c1SCC(=O)O,"[-0.375375, 0.09158, 0.063261, -0.360895, 0.217825, -0.22835, 0.16892, -0.130156, -0.14552, -0.107262, -0.004649, -0.012571, -0.056844, -0.307797, 0.720243, -0.552958, -0.550439, 0.123504, 0.124166, 0.124898, 0.09448, 0.144171, 0.131251, 0.104349, 0.151805, 0.146041, 0.426322]"
CC(C)n1[nH]c(=O)c2c(C3CCCCC3)c3sc(=O)[nH]c3nc12,"[-0.393393, 0.207317, -0.384815, -0.069865, -0.365764, 0.514035, -0.540224, -0.254958, 0.138049, -0.017256, -0.149155, -0.121022, -0.125218, -0.120668, -0.151432, -0.154766, -0.032207, 0.502444, -0.484993, -0.406438, 0.370754, -0.442559, 0.293959, 0.114157, 0.117042, 0.106845, 0.044229, 0.111655, 0.119724, 0.130254, 0.304922, 0.076013, 0.079059, 0.065541, 0.071258, 0.069331, 0.065922, 0.06889, 0.072218, 0.068894, 0.079055, 0.0662, 0.356966]"
Clc1nccc(Br)c1Br,"[-0.093646, 0.266283, -0.343902, 0.130361, -0.180101, 0.120569, -0.061342, -0.04092, -0.046761, 0.104477, 0.144983]"
CNC(=O)c1sc2ccccc2c1C1CNCCO1,"[-0.168083, -0.364105, 0.547149, -0.568973, -0.151671, 0.02725, 0.010424, -0.137804, -0.096535, -0.108996, -0.126427, 0.032721, -0.033911, 0.155859, -0.070338, -0.423952, -0.018561, 0.045958, -0.29837, 0.103369, 0.087815, 0.111038, 0.308358, 0.119409, 0.107793, 0.106596, 0.105126, 0.039343, 0.074436, 0.096393, 0.246375, 0.060742, 0.05696, 0.048875, 0.075736]"
O=C(O)CC1Nc2ccccc2S(=O)(=O)n2cccc21,"[-0.558458, 0.71268, -0.540399, -0.329549, 0.130193, -0.399829, 0.278856, -0.207583, -0.039821, -0.141693, -0.065471, -0.248828, 1.150139, -0.558163, -0.542238, -0.199611, -0.04862, -0.186814, -0.228419, 0.083526, 0.426673, 0.14172, 0.139348, 0.073616, 0.280936, 0.131806, 0.112613, 0.113107, 0.12294, 0.127603, 0.134309, 0.135432]"
CC(=O)c1nn(-c2ccccc2)c(=O)n1-c1ccc(Cl)c(Cl)c1,"[-0.477218, 0.509426, -0.425325, 0.158101, -0.307735, -0.022509, 0.178879, -0.188521, -0.077027, -0.11847, -0.076936, -0.178566, 0.535512, -0.522749, -0.197385, 0.203703, -0.164079, -0.112739, 0.084196, -0.097524, 0.109212, -0.087873, -0.211315, 0.157021, 0.160949, 0.173833, 0.126069, 0.109697, 0.104806, 0.109616, 0.117136, 0.137992, 0.138265, 0.151559]"
CC1=CC(CO)C(C(C)C)CC1Cc1nnc(C)o1,"[-0.371817, 0.097743, -0.213959, -0.019635, 0.091914, -0.55887, -0.029754, 0.094866, -0.362636, -0.362503, -0.189564, 0.007485, -0.25998, 0.387945, -0.323901, -0.340306, 0.433464, -0.437177, -0.251693, 0.114835, 0.116531, 0.113364, 0.093617, 0.068553, 0.039151, 0.043142, 0.378881, 0.055314, 0.036367, 0.100229, 0.10557, 0.103784, 0.100819, 0.103069, 0.101043, 0.068415, 0.081547, 0.068834, 0.120078, 0.124859, 0.152309, 0.15846, 0.159605]"
COC(=O)C1(C)CCC(c2ccc(OC)cc2)CC1=O,"[-0.125312, -0.234557, 0.567968, -0.533444, -0.053967, -0.363543, -0.15891, -0.161307, 0.013411, 0.037975, -0.121965, -0.216018, 0.256073, -0.220174, -0.128023, -0.240995, -0.126575, -0.286471, 0.492599, -0.474709, 0.109335, 0.103533, 0.10753, 0.114451, 0.12465, 0.122349, 0.08923, 0.090026, 0.088852, 0.073604, 0.067868, 0.103291, 0.127319, 0.094776, 0.094213, 0.107145, 0.117998, 0.108106, 0.117601, 0.116067]"
N#Cc1ccc(I)c(F)c1N,"[-0.45491, 0.284366, -0.071061, -0.089232, -0.148626, -0.034671, -0.038174, 0.140317, -0.125584, 0.202547, -0.613908, 0.129218, 0.128235, 0.348186, 0.343297]"
CN1CCN2c3ccc(Cl)cc3C(Cc3ccccc3)=NCC2C1,"[-0.231097, -0.18146, -0.038481, -0.039251, -0.242615, 0.148358, -0.151788, -0.143767, 0.147672, -0.142967, -0.17595, -0.05223, 0.26621, -0.246618, 0.118873, -0.148544, -0.091091, -0.110387, -0.094284, -0.156337, -0.36948, -0.041435, 0.089003, -0.087788, 0.10092, 0.098335, 0.071986, 0.064776, 0.057322, 0.06093, 0.078601, 0.122376, 0.127518, 0.114547, 0.101793, 0.113914, 0.105967, 0.103291, 0.100741, 0.103007, 0.106686, 0.07309, 0.078626, 0.038367, 0.064826, 0.087832]"
CCOC(C)(C)C(O)Cc1c(OC)ccc2ccc(=O)oc12,"[-0.364009, 0.123566, -0.329371, 0.324185, -0.421551, -0.434721, 0.164915, -0.564662, -0.206676, -0.097136, 0.230242, -0.170012, -0.139408, -0.248623, -0.091196, -0.057011, -0.011976, -0.296422, 0.603461, -0.548791, -0.236329, 0.20821, 0.107995, 0.104198, 0.11213, 0.041984, 0.038369, 0.112061, 0.1248, 0.125429, 0.123212, 0.117493, 0.119893, 0.036094, 0.349495, 0.093625, 0.103535, 0.10469, 0.106971, 0.11806, 0.125388, 0.119842, 0.123675, 0.154375]"
O=c1[nH]nc(CC2=c3ccccc3=NC2)n1-c1cccc(F)c1,"[-0.585097, 0.598445, -0.276396, -0.329671, 0.286731, -0.239643, 0.074637, -0.046605, -0.110183, -0.100288, -0.06027, -0.168962, 0.237217, -0.428441, -0.078114, -0.244708, 0.222566, -0.197357, -0.035382, -0.226659, 0.325433, -0.160044, -0.2923, 0.335237, 0.118886, 0.142605, 0.105626, 0.108044, 0.109645, 0.122189, 0.119949, 0.131482, 0.128225, 0.112409, 0.140575, 0.160219]"
CCOc1ccsc1NC(=O)Nc1cccc(F)c1,"[-0.375786, 0.121505, -0.255401, 0.139847, -0.231387, -0.198166, 0.046983, 0.035655, -0.426692, 0.677064, -0.553297, -0.461991, 0.28923, -0.234618, -0.041004, -0.272429, 0.322801, -0.169029, -0.356604, 0.112053, 0.120577, 0.117314, 0.054771, 0.068665, 0.138677, 0.154057, 0.315898, 0.323902, 0.133841, 0.112738, 0.139012, 0.151816]"
FC(C(F)(F)F)C(F)(F)I,"[-0.111179, -0.0927, 0.727866, -0.224375, -0.226619, -0.237282, 0.450312, -0.171162, -0.167988, -0.088639, 0.141766]"
COc1c(C2(N)CCC2)ccc(C)c1Br,"[-0.125716, -0.232345, 0.167943, -0.064855, 0.30632, -0.750134, -0.23435, -0.125277, -0.204241, -0.112112, -0.16747, 0.12995, -0.371694, -0.056696, -0.101794, 0.109135, 0.085544, 0.088796, 0.302327, 0.285006, 0.083862, 0.090334, 0.072, 0.068496, 0.08214, 0.08714, 0.107762, 0.114647, 0.125477, 0.120217, 0.119588]"
CC(C)(C)c1nc(N=C(N)N)sc1Br,"[-0.381971, 0.239962, -0.376611, -0.382355, 0.136236, -0.443065, 0.365326, -0.622446, 0.690662, -0.70189, -0.684028, -0.029292, -0.103786, -0.054984, 0.112089, 0.099014, 0.109791, 0.106222, 0.107221, 0.104992, 0.099044, 0.110608, 0.112792, 0.352192, 0.350974, 0.33336, 0.349939]"
COc1ccc2nc(C)cc(C)c2c1CC(C)CN,"[-0.133628, -0.19091, 0.190628, -0.206337, -0.146283, 0.184563, -0.443648, 0.330876, -0.408156, -0.280362, 0.172859, -0.3704, -0.074401, -0.027293, -0.202266, 0.039726, -0.358992, 0.042536, -0.705003, 0.108466, 0.094896, 0.096332, 0.11865, 0.11645, 0.126642, 0.12638, 0.12471, 0.123326, 0.120126, 0.117196, 0.128004, 0.076932, 0.081326, 0.047999, 0.10027, 0.098935, 0.103265, 0.057646, 0.054153, 0.277695, 0.287093]"
O=C(O)Cc1c2ccccc2c(CC(=O)O)c2ccccc12,"[-0.559137, 0.709025, -0.564649, -0.329435, 0.03352, 0.024457, -0.135726, -0.087865, -0.095826, -0.133662, 0.022379, 0.030353, -0.326331, 0.705566, -0.556755, -0.56276, 0.023171, -0.134995, -0.094094, -0.090883, -0.134976, 0.022126, 0.421964, 0.138003, 0.141991, 0.101387, 0.105147, 0.109139, 0.100783, 0.139182, 0.14018, 0.42029, 0.103217, 0.107872, 0.107322, 0.100021]"
O=C1N(C)C2=CC[C@@H]3[C@@H]([C@@]2(C)CC1)CC[C@]1(C)[C@@H](O)CC[C@@H]31,"[-0.578103, 0.520442, -0.134061, -0.20959, 0.100628, -0.235241, -0.129636, -0.030233, -0.041078, 0.108177, -0.383225, -0.16463, -0.255504, -0.151101, -0.173677, 0.098984, -0.364365, 0.213017, -0.571842, -0.2087, -0.151876, -0.050496, 0.104343, 0.102698, 0.120916, 0.101592, 0.075989, 0.079333, 0.059276, 0.056143, 0.112551, 0.113474, 0.11225, 0.081141, 0.085607, 0.118203, 0.116415, 0.073472, 0.070441, 0.067314, 0.073953, 0.108626, 0.113222, 0.100927, 0.01742, 0.377152, 0.074441, 0.079955, 0.069684, 0.07311, 0.052461]"
Cc1cc(Cl)c(NS(=O)(=O)c2cccnc2)c2cccnc12,"[-0.369473, 0.127883, -0.21391, 0.082264, -0.090765, 0.114177, -0.566326, 1.172829, -0.576285, -0.569918, -0.166938, -0.020076, -0.131433, 0.124156, -0.319557, 0.114219, -0.028818, -0.066116, -0.142575, 0.10751, -0.351422, 0.14473, 0.125669, 0.123371, 0.123257, 0.130753, 0.331419, 0.128228, 0.133227, 0.096326, 0.107559, 0.116518, 0.124478, 0.085041]"
C#CCC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO,"[-0.407837, 0.047585, -0.138267, -0.009306, -0.253876, 0.312484, -0.203444, 0.020792, -0.086831, -0.341341, 0.538208, -0.555056, -0.476149, 0.635608, -0.596072, -0.337831, 0.130111, 0.048344, -0.543805, 0.250199, 0.111761, 0.110229, 0.075473, 0.110537, 0.113091, 0.063876, 0.115051, 0.121187, 0.120177, 0.119842, 0.346413, 0.040096, 0.065001, 0.080778, 0.372974]"
Cc1c(C=Cc2nc(-c3ccc(C#N)cn3)no2)cnn1C,"[-0.388743, 0.148729, -0.100624, -0.013507, -0.249317, 0.410894, -0.483275, 0.2557, 0.201234, -0.135421, -0.044894, 0.007658, 0.275649, -0.427277, 0.087564, -0.319234, -0.241123, -0.090366, -0.03732, -0.330947, 0.164161, -0.246017, 0.144243, 0.137185, 0.136371, 0.105727, 0.146133, 0.134285, 0.134943, 0.109562, 0.127109, 0.13915, 0.12158, 0.120193]"
Nc1nc2ccccc2cc1COCc1ccco1,"[-0.679147, 0.416455, -0.507697, 0.217008, -0.181874, -0.08328, -0.125276, -0.131461, 0.011073, -0.110402, -0.084672, 0.042628, -0.282544, -0.013757, 0.168248, -0.235274, -0.195147, 0.037221, -0.169041, 0.336768, 0.328351, 0.115061, 0.100841, 0.101652, 0.107296, 0.114277, 0.079612, 0.058634, 0.089348, 0.080528, 0.144762, 0.137601, 0.112209]"
CC1CNC(C)(C)CN1C(=O)C1(c2ccccc2)CC1,"[-0.392904, 0.141257, -0.041649, -0.467923, 0.329805, -0.415594, -0.420439, -0.090513, -0.188079, 0.468699, -0.567249, -0.008695, 0.071957, -0.140774, -0.092723, -0.112414, -0.093948, -0.139403, -0.245071, -0.225367, 0.102394, 0.113768, 0.107632, 0.045115, 0.06402, 0.084843, 0.242307, 0.110005, 0.110438, 0.11499, 0.119064, 0.121644, 0.115672, 0.07274, 0.097914, 0.113799, 0.105003, 0.102026, 0.101327, 0.103147, 0.1225, 0.117494, 0.122127, 0.121056]"
O=C(C1C=CC=N1)N(CCCN1C=NCC1)Cc1cccnc1,"[-0.542065, 0.478812, 0.008749, -0.087446, -0.177551, 0.132718, -0.362875, -0.170064, -0.023228, -0.17996, -0.025652, -0.168702, 0.165322, -0.451596, 0.005815, -0.047476, -0.066122, 0.033082, -0.078405, -0.143137, 0.088626, -0.348156, 0.042094, 0.117489, 0.12954, 0.136565, 0.106949, 0.063816, 0.092164, 0.089968, 0.071755, 0.083047, 0.060605, 0.108183, 0.075363, 0.076661, 0.067143, 0.073591, 0.078566, 0.096564, 0.104378, 0.120133, 0.08405, 0.080688]"
CCc1nc(NC)n2c(=O)n(CC(=O)O)nc2c1C,"[-0.317994, -0.134657, 0.237756, -0.531689, 0.513951, -0.343435, -0.156454, -0.274707, 0.55641, -0.544754, -0.049758, -0.186329, 0.67775, -0.53199, -0.546818, -0.400037, 0.279946, -0.091335, -0.331682, 0.106704, 0.105487, 0.100813, 0.085004, 0.091421, 0.307705, 0.110402, 0.094467, 0.105686, 0.143634, 0.147362, 0.427684, 0.119072, 0.114951, 0.115433]"
NCC(=O)Nc1ccc(Br)c2ccnc(C(=O)O)c12,"[-0.661331, -0.076289, 0.547727, -0.545278, -0.44875, 0.216278, -0.144722, -0.099434, 0.049421, -0.108661, 0.073353, -0.162386, 0.095125, -0.339328, 0.068782, 0.62427, -0.51379, -0.511995, -0.059843, 0.285912, 0.284727, 0.101323, 0.103134, 0.30191, 0.139696, 0.133601, 0.117746, 0.099286, 0.429518]"
ClC1(Cl)CC1CSc1nn2cnnc2o1,"[-0.117223, 0.238174, -0.138165, -0.307632, -0.06064, -0.151535, 0.018495, 0.293143, -0.310638, 0.059127, 0.043732, -0.238989, -0.353231, 0.392087, -0.19537, 0.156694, 0.15698, 0.120442, 0.112246, 0.128956, 0.153348]"
O=C(CCc1nc2ccccc2oc1=O)OCc1ccccc1,"[-0.542228, 0.629907, -0.27521, -0.173231, 0.149955, -0.294643, 0.09492, -0.133191, -0.110832, -0.062855, -0.197015, 0.205775, -0.22881, 0.518925, -0.486467, -0.280224, 0.022131, 0.057103, -0.144147, -0.098731, -0.101654, -0.093717, -0.137192, 0.1303, 0.126373, 0.112646, 0.112038, 0.126659, 0.113828, 0.114544, 0.14203, 0.080375, 0.086937, 0.110097, 0.105348, 0.105219, 0.103027, 0.112011]"
O=C(N1CCC(C(=O)c2ccccc2)CC1)/C(=C/C)C,"[-0.557027, 0.47556, -0.199488, -0.017286, -0.166089, -0.090468, 0.42269, -0.46294, -0.043728, -0.090177, -0.098852, -0.074021, -0.101292, -0.105427, -0.171808, -0.02691, -0.00841, -0.087498, -0.316775, -0.351279, 0.070873, 0.090149, 0.087471, 0.094762, 0.072432, 0.110858, 0.110143, 0.107561, 0.109131, 0.103676, 0.081152, 0.093763, 0.07448, 0.069806, 0.091526, 0.112895, 0.111037, 0.111704, 0.120805, 0.123775, 0.123226]"
CCOC(=O)c1cnc(-c2ccccc2)nc1OCC,"[-0.36585, 0.122994, -0.300504, 0.591832, -0.529283, -0.272935, 0.161374, -0.420068, 0.402356, -0.006746, -0.099844, -0.100477, -0.078171, -0.103036, -0.102761, -0.48974, 0.453937, -0.215228, 0.11566, -0.363117, 0.115192, 0.116102, 0.115389, 0.065019, 0.065212, 0.099797, 0.104139, 0.109226, 0.105336, 0.108852, 0.107752, 0.069778, 0.066999, 0.114498, 0.11836, 0.117957]"
Cc1cc(Cl)nc(Cl)c1C(=O)N1CCOCC1,"[-0.379046, 0.233197, -0.267768, 0.328219, -0.111315, -0.407169, 0.291976, -0.081166, -0.205246, 0.480267, -0.546285, -0.173892, -0.073024, 0.052751, -0.304929, 0.048273, -0.059719, 0.141234, 0.135467, 0.133013, 0.147822, 0.068828, 0.096293, 0.078085, 0.053751, 0.080469, 0.053566, 0.10302, 0.083329]"
CCOC(=O)CN(C(=O)Oc1ccccc1)C(C)C,"[-0.364935, 0.123819, -0.297393, 0.593784, -0.511607, -0.177544, -0.237484, 0.672414, -0.592449, -0.290968, 0.268267, -0.207007, -0.079083, -0.1233, -0.073278, -0.200415, 0.239333, -0.403497, -0.400181, 0.116707, 0.115925, 0.11548, 0.068614, 0.064938, 0.131879, 0.124791, 0.134552, 0.106683, 0.102061, 0.107804, 0.133734, 0.053249, 0.117353, 0.1109, 0.11347, 0.114767, 0.11891, 0.109708]"
CC(=O)Nc1ccc2c(c1)C(N(C)C)c1ccccc1-2,"[-0.476104, 0.643799, -0.609045, -0.450169, 0.227487, -0.198813, -0.115273, 0.00087, 0.0323, -0.21849, 0.031598, -0.141595, -0.223975, -0.23081, 0.008378, -0.136157, -0.105249, -0.104111, -0.137741, 0.01968, 0.141348, 0.155674, 0.154479, 0.321368, 0.124071, 0.111062, 0.121432, 0.079098, 0.076628, 0.103693, 0.093627, 0.098179, 0.07815, 0.101824, 0.106585, 0.10212, 0.104766, 0.109315]"
CO[C@@]12CCN(C)C[C@H]1[C@H](c1cccs1)C(C#N)=C(N)O2,"[-0.120795, -0.292258, 0.43354, -0.271692, -0.012429, -0.185028, -0.230269, -0.041885, -0.143281, 0.009103, 0.00864, -0.175455, -0.118678, -0.197963, 0.047584, -0.295649, 0.297063, -0.516121, 0.477004, -0.661015, -0.336169, 0.11134, 0.086153, 0.091932, 0.120928, 0.109372, 0.071613, 0.046139, 0.098287, 0.077385, 0.10163, 0.062023, 0.074558, 0.084885, 0.088305, 0.126221, 0.122267, 0.149608, 0.349209, 0.353899]"
Sc1c(=O)n(-c2cc(F)ccc2)ncc1OCC,"[-0.122855, -0.163653, 0.440241, -0.517563, 2.8e-05, 0.188923, -0.284488, 0.314315, -0.162285, -0.235642, -0.04668, -0.194606, -0.180159, -0.100549, 0.207934, -0.209924, 0.113346, -0.365474, 0.157174, 0.16208, 0.141373, 0.115475, 0.123686, 0.122388, 0.069061, 0.067215, 0.119987, 0.120372, 0.120279]"
COc1cc(C)cc(C)c1S(=O)(=O)N(C)CC(=O)O,"[-0.125528, -0.236303, 0.279498, -0.289336, 0.21591, -0.380111, -0.250727, 0.209939, -0.383617, -0.295272, 1.130714, -0.553995, -0.573841, -0.250308, -0.215438, -0.169678, 0.688127, -0.544332, -0.554473, 0.10596, 0.094724, 0.098395, 0.142506, 0.123418, 0.124103, 0.127592, 0.120674, 0.118265, 0.132325, 0.127478, 0.115932, 0.094946, 0.117434, 0.1145, 0.123187, 0.417333]"
Cc1ccc(S(=O)(=O)CCc2nc3ccccc3s2)cc1,"[-0.382569, 0.187447, -0.154908, -0.07516, -0.127858, 1.087432, -0.580577, -0.589086, -0.298996, -0.161641, 0.235806, -0.390994, 0.177138, -0.155465, -0.099073, -0.096495, -0.132204, -0.010405, -0.042512, -0.072877, -0.154729, 0.125742, 0.121865, 0.127089, 0.121888, 0.121209, 0.130988, 0.154484, 0.128291, 0.105513, 0.129463, 0.109183, 0.110958, 0.12139, 0.113617, 0.116048]"
OC(c1ccccc1)(c1ccccc1)C(F)(F)F,"[-0.529723, 0.095782, 0.015585, -0.131547, -0.086301, -0.096059, -0.091824, -0.123292, 0.027873, -0.123952, -0.092171, -0.097463, -0.096491, -0.118209, 0.689102, -0.23635, -0.234093, -0.244657, 0.394144, 0.105864, 0.108173, 0.105862, 0.109383, 0.111186, 0.102452, 0.104661, 0.104415, 0.106683, 0.120966]"
Cc1nn(-c2ccccc2)c2c1CC(C(=O)O)CN2C,"[-0.36786, 0.210621, -0.413666, 0.044888, 0.159362, -0.162521, -0.079958, -0.110875, -0.08403, -0.163572, 0.149018, -0.176825, -0.135106, -0.132528, 0.672061, -0.555569, -0.550203, -0.035059, -0.154164, -0.219916, 0.12087, 0.129087, 0.123603, 0.123525, 0.106484, 0.105169, 0.108379, 0.118945, 0.094845, 0.085798, 0.11495, 0.421361, 0.071844, 0.081732, 0.098913, 0.090721, 0.109676]"
CN(C)C=Nc1c(Cl)cc(NCc2ccccc2O)cc1Cl,"[-0.220605, -0.050319, -0.235927, 0.200217, -0.437024, 0.069326, 0.105493, -0.123062, -0.290518, 0.256423, -0.399149, 8.7e-05, -0.050707, -0.130115, -0.147768, -0.08356, -0.259323, 0.278673, -0.502522, -0.284642, 0.094589, -0.12033, 0.100388, 0.114158, 0.104391, 0.112708, 0.115696, 0.101483, 0.083541, 0.144508, 0.281074, 0.079782, 0.09129, 0.106488, 0.107329, 0.109533, 0.134052, 0.411733, 0.132609]"
Cc1ccc(N2CCn3c2cc(C)c(C#N)c3=O)cc1C,"[-0.367221, 0.087794, -0.140494, -0.193656, 0.174817, -0.175426, -0.028897, -0.024157, -0.149614, 0.322708, -0.377528, 0.242718, -0.380167, -0.24112, 0.308895, -0.485639, 0.483823, -0.554868, -0.251298, 0.116908, -0.368543, 0.117129, 0.119421, 0.116896, 0.110721, 0.117424, 0.090315, 0.088689, 0.100698, 0.100393, 0.146794, 0.139585, 0.138132, 0.131376, 0.123833, 0.119238, 0.119115, 0.121206]"
s1c(C(=O)OCC)c(N)c2c(=O)oc(-c3ccc(F)cc3)cc12,"[0.093857, -0.324785, 0.577682, -0.553156, -0.291992, 0.123634, -0.365818, 0.33388, -0.602451, -0.255766, 0.588792, -0.527722, -0.24491, 0.28019, -0.023786, -0.075405, -0.223822, 0.314198, -0.160771, -0.22808, -0.080342, -0.298165, 0.101199, 0.064713, 0.06348, 0.116427, 0.114767, 0.114837, 0.336089, 0.341886, 0.122933, 0.147717, 0.147713, 0.118082, 0.154895]"
C=C1CC[C@H]2[C@@H](OC(=O)[C@]2(O)CO)[C@@H]2C(=C)[C@@H](O)C[C@@H]12,"[-0.419784, 0.139624, -0.176421, -0.142731, -0.134201, 0.152279, -0.283451, 0.55332, -0.503681, 0.14586, -0.535798, 0.021923, -0.516535, -0.097064, 0.051824, -0.368022, 0.231849, -0.582232, -0.240242, -0.02031, 0.134916, 0.13693, 0.091756, 0.083792, 0.073882, 0.079147, 0.078762, 0.061219, 0.387565, 0.090474, 0.075304, 0.373386, 0.087456, 0.136221, 0.142236, 0.055371, 0.376946, 0.095185, 0.092402, 0.070845]"
CCCCN(CCO)c1cc(N2CCOCC2)nc2ncnn12,"[-0.327927, -0.067736, -0.159528, -0.02821, -0.122984, -0.07337, 0.107519, -0.556478, 0.314546, -0.461446, 0.380451, -0.139168, -0.059996, 0.043702, -0.30734, 0.047123, -0.061946, -0.532784, 0.451847, -0.523079, 0.177156, -0.324788, -0.003325, 0.101375, 0.099523, 0.099267, 0.068687, 0.062898, 0.076281, 0.082196, 0.087465, 0.077996, 0.080894, 0.094678, 0.043989, 0.061385, 0.332017, 0.130154, 0.092889, 0.078301, 0.0572, 0.07519, 0.081093, 0.051772, 0.093626, 0.077252, 0.121635]"
CCn1c(=O)c2ccn(CC(=O)NC3CCCCC3)c2n(CC)c1=O,"[-0.352458, 0.047057, -0.238958, 0.504633, -0.542559, -0.24047, -0.179758, -0.095453, -0.000226, -0.159209, 0.538122, -0.560812, -0.443878, 0.177535, -0.184205, -0.113445, -0.127494, -0.119972, -0.180659, 0.213488, -0.196982, 0.030281, -0.357396, 0.57157, -0.573751, 0.115329, 0.111412, 0.108535, 0.083209, 0.077687, 0.142848, 0.123482, 0.121521, 0.097999, 0.302267, 0.064778, 0.078916, 0.074817, 0.068884, 0.065268, 0.068862, 0.068285, 0.066377, 0.068246, 0.080704, 0.074296, 0.071564, 0.099187, 0.106974, 0.121964, 0.121588]"
CSC[C@@H](N)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1,"[-0.351302, -0.101293, -0.227774, 0.192886, -0.69873, -0.006136, -0.060393, 0.636783, -0.534202, -0.530805, -0.235884, 0.526564, -0.435493, -0.231416, 0.303237, -0.420376, -0.560361, 0.081981, -0.064569, 0.147422, 0.127687, 0.129378, 0.113744, 0.097536, 0.086696, 0.286484, 0.299329, 0.379389, 0.136108, 0.056413, 0.122329, 0.125733, 0.127076, 0.377778, 0.104181]"
O=C(OC)c1c(C)nc2n(C)c3c(c2c1NC)cccc3,"[-0.535977, 0.608078, -0.266543, -0.126181, -0.330435, 0.332772, -0.406236, -0.4841, 0.280661, -0.044818, -0.207322, 0.116879, -0.004937, -0.222113, 0.254183, -0.28983, -0.174817, -0.14244, -0.128889, -0.100415, -0.192036, 0.099678, 0.102409, 0.110673, 0.12977, 0.128527, 0.130294, 0.109065, 0.108763, 0.121494, 0.279976, 0.104652, 0.099846, 0.11152, 0.102882, 0.102216, 0.105395, 0.117356]"
O=C1C=C2C(C)(C3C(=O)CC4(C)C(C(=O)C)CCC4C3CC2O)CC1,"[-0.512617, 0.505054, -0.291311, 0.067953, 0.13804, -0.387019, -0.185663, 0.499433, -0.453377, -0.330041, 0.163039, -0.3893, -0.159751, 0.534586, -0.482635, -0.477537, -0.143639, -0.154494, -0.053279, -0.014491, -0.23494, 0.211175, -0.556593, -0.170442, -0.254783, 0.131257, 0.116596, 0.124007, 0.105572, 0.098637, 0.103781, 0.119554, 0.121355, 0.126828, 0.117386, 0.086888, 0.143262, 0.14429, 0.150071, 0.077773, 0.077303, 0.076425, 0.077625, 0.065326, 0.063877, 0.096661, 0.092412, 0.048773, 0.377109, 0.09327, 0.079704, 0.110313, 0.106577]"
CCC(C)n1ncc(C(=O)C(C#N)c2nc(C)cs2)c1C1CC1,"[-0.319901, -0.137903, 0.144379, -0.381887, 0.084786, -0.287707, -0.018647, -0.231867, 0.442326, -0.441472, -0.164239, 0.323978, -0.43644, 0.177999, -0.385531, 0.285828, -0.386944, -0.296562, 0.058648, 0.149217, -0.062145, -0.219031, -0.22471, 0.100207, 0.109125, 0.103791, 0.079098, 0.086329, 0.054932, 0.125597, 0.116785, 0.122258, 0.127791, 0.144298, 0.13349, 0.129308, 0.128386, 0.17405, 0.114736, 0.11783, 0.124236, 0.111045, 0.124534]"
O=C(O)c1c2c(cc3c(=O)c4ccccc4[nH]c13)CCCC2,"[-0.563064, 0.653995, -0.521758, -0.244416, 0.108342, 0.03249, -0.093932, -0.137634, 0.398783, -0.516443, -0.132194, -0.072365, -0.129884, -0.053484, -0.201253, 0.227, -0.332392, 0.231091, -0.156233, -0.124785, -0.123168, -0.16888, 0.417762, 0.11586, 0.110382, 0.109896, 0.104897, 0.125245, 0.297236, 0.08564, 0.081254, 0.070166, 0.071763, 0.070216, 0.072591, 0.094233, 0.093043]"
O1N=C(c2ccc(C)cc2)CC12OC(CO)C(O)C(O)C2O,"[-0.185338, -0.219621, 0.180406, 0.016497, -0.123179, -0.164915, 0.167979, -0.378151, -0.159114, -0.108424, -0.308414, 0.385444, -0.359457, 0.097057, 0.068995, -0.54277, 0.130838, -0.557404, 0.108933, -0.564661, 0.062388, -0.530098, 0.109632, 0.112298, 0.119226, 0.120808, 0.120082, 0.113634, 0.10639, 0.13326, 0.141231, 0.064402, 0.054628, 0.07803, 0.367289, 0.055348, 0.382107, 0.066177, 0.39066, 0.071174, 0.376634]"
O=C(O)C(c1ccccc1)N1C(=O)c2cccc3cccc(c23)C1=O,"[-0.544239, 0.646128, -0.530074, -0.039559, 0.057101, -0.138072, -0.100608, -0.100031, -0.102155, -0.115435, -0.224182, 0.495218, -0.509848, -0.094312, -0.055326, -0.097153, -0.106532, 0.067005, -0.103061, -0.098953, -0.050124, -0.09533, 0.036512, 0.489038, -0.485754, 0.424558, 0.127644, 0.109627, 0.103884, 0.101144, 0.105827, 0.112362, 0.122313, 0.117791, 0.119334, 0.115038, 0.118479, 0.121746]"
CC(C)(N)c1cc(Br)c(F)c(F)c1F,"[-0.425962, 0.381196, -0.40563, -0.734187, -0.057819, -0.160516, -0.00871, -0.081444, 0.151184, -0.111626, 0.071743, -0.099565, 0.167437, -0.123507, 0.117889, 0.116376, 0.120988, 0.120519, 0.120463, 0.122073, 0.295255, 0.29584, 0.128004]"
O=C1c2n3c(nc2N=C(c2ccc(C)cc2)N2[C@H]1CCC2)cccc3,"[-0.481024, 0.370042, -0.181301, 0.049279, 0.305929, -0.520507, 0.344156, -0.502168, 0.338002, -0.003163, -0.120131, -0.161069, 0.160953, -0.378428, -0.15418, -0.116681, -0.138256, 0.034322, -0.156096, -0.136402, -0.019455, -0.197658, -0.057957, -0.176818, 0.015307, 0.113414, 0.109827, 0.12082, 0.119187, 0.11728, 0.112068, 0.114226, 0.070255, 0.087525, 0.091351, 0.088596, 0.0789, 0.075898, 0.072206, 0.14294, 0.118347, 0.128296, 0.122167]"
Clc1ccc(C2N(S(=O)(=O)C)N=C3C2CCCC3)cc1,"[-0.148627, 0.153122, -0.156806, -0.110682, 0.051958, 0.060823, -0.217789, 1.209035, -0.590936, -0.58442, -0.523367, -0.321108, 0.237692, -0.076237, -0.138635, -0.118597, -0.120279, -0.189217, -0.120562, -0.158324, 0.126969, 0.110355, 0.074937, 0.197222, 0.188792, 0.185997, 0.088703, 0.072217, 0.07742, 0.07003, 0.069337, 0.077567, 0.070414, 0.104678, 0.101956, 0.117114, 0.129249]"
NCc1cc(-c2ccccc2OCc2ccccc2)on1,"[-0.674283, 0.018554, 0.179029, -0.3465, 0.228129, -0.095543, -0.095954, -0.138361, -0.056671, -0.233056, 0.244216, -0.235248, 0.018689, 0.059375, -0.135108, -0.083978, -0.108469, -0.092448, -0.151485, -0.058756, -0.292316, 0.291377, 0.282028, 0.085963, 0.083708, 0.166897, 0.108689, 0.10819, 0.108684, 0.121206, 0.094708, 0.072762, 0.10987, 0.103074, 0.104047, 0.101972, 0.10701]"
COc1ccc(N(C)C(=O)CC(O)(c2ccccc2)C2CC2)cn1,"[-0.125989, -0.231038, 0.407017, -0.248065, -0.080838, 0.099941, -0.163072, -0.210467, 0.540996, -0.55544, -0.362938, 0.3176, -0.564884, 0.009912, -0.127176, -0.094016, -0.107629, -0.095526, -0.134726, -0.077028, -0.225808, -0.230241, 0.024557, -0.424514, 0.096306, 0.106251, 0.098583, 0.142024, 0.128996, 0.105314, 0.0957, 0.122314, 0.106569, 0.134043, 0.366611, 0.103629, 0.103579, 0.104565, 0.10531, 0.106858, 0.100484, 0.103372, 0.110575, 0.11378, 0.103462, 0.101046]"
FC(F)(F)C1=NN2C(=NC(c3ccco3)=CC2c2ccccc2)N1,"[-0.236836, 0.731108, -0.22341, -0.228359, 0.102153, -0.268687, -0.00444, 0.446554, -0.551949, 0.172367, 0.156499, -0.233283, -0.201931, 0.022908, -0.138602, -0.301711, 0.108412, 0.041953, -0.142343, -0.089105, -0.100209, -0.087792, -0.126675, -0.342092, 0.146927, 0.141186, 0.11392, 0.131552, 0.076481, 0.108359, 0.103259, 0.105098, 0.104144, 0.105457, 0.359087]"
C=CCN(CC=C)[C@@H](C)Cc1ccc2c(c1)NCCO2,"[-0.359879, -0.033676, -0.033294, -0.256973, -0.033463, -0.040996, -0.354207, 0.169313, -0.38781, -0.222508, 0.104685, -0.179664, -0.202561, 0.14848, 0.116078, -0.253714, -0.405323, -0.026175, 0.043048, -0.258577, 0.135492, 0.128854, 0.088271, 0.070623, 0.077833, 0.05623, 0.082758, 0.094134, 0.135824, 0.130932, 0.041759, 0.108284, 0.105184, 0.109829, 0.085676, 0.085276, 0.107449, 0.124994, 0.120117, 0.28418, 0.083677, 0.061678, 0.082452, 0.065711]"
O=C1N(c2ncccc2)C(c2ccncc2)Nc2c1cccc2,"[-0.534147, 0.5155, -0.323186, 0.334732, -0.378411, 0.106858, -0.148494, -0.023232, -0.199671, 0.228679, 0.069349, -0.167223, 0.096316, -0.345446, 0.101176, -0.182106, -0.448124, 0.241698, -0.161574, -0.066397, -0.136222, -0.057848, -0.201609, 0.086466, 0.120378, 0.111949, 0.139071, 0.045785, 0.123186, 0.092272, 0.088191, 0.128157, 0.285371, 0.11476, 0.109656, 0.108173, 0.125967]"
O=C(n1oc(C(CCC)C)cc1=O)N(CC)CC,"[-0.561326, 0.55338, -0.171512, -0.144709, 0.293769, -0.001733, -0.149993, -0.06999, -0.328225, -0.350505, -0.433323, 0.51172, -0.504128, -0.158809, 0.027625, -0.356611, 0.024091, -0.361952, 0.087564, 0.080845, 0.079684, 0.066357, 0.063887, 0.098566, 0.102062, 0.099645, 0.114285, 0.113686, 0.112021, 0.189727, 0.083052, 0.075468, 0.114946, 0.116472, 0.107376, 0.072828, 0.071371, 0.101746, 0.117827, 0.112816]"
COc1c2c(c(OC)c3ccccc13)C(=CC(=O)O)OC2,"[-0.130163, -0.235336, 0.146398, -0.056144, -0.144145, 0.197962, -0.228248, -0.128483, -0.024869, -0.118329, -0.094113, -0.084842, -0.129409, -0.000208, 0.324989, -0.456658, 0.70264, -0.599853, -0.572265, -0.207085, 0.038053, 0.091873, 0.09018, 0.110654, 0.091143, 0.112447, 0.093233, 0.1124, 0.110465, 0.110714, 0.11243, 0.148535, 0.416348, 0.104265, 0.095421]"
Cc1cccc(C(C(=O)O)N(C)S(C)(=O)=O)c1,"[-0.377271, 0.168982, -0.163354, -0.07891, -0.158247, 0.073294, -0.046804, 0.638508, -0.529161, -0.543824, -0.296968, -0.21344, 1.218801, -0.524627, -0.590529, -0.575021, -0.20373, 0.119686, 0.118381, 0.120244, 0.111499, 0.103451, 0.113156, 0.103141, 0.423944, 0.111368, 0.103019, 0.112471, 0.184894, 0.184056, 0.180604, 0.112387]"
COC1=CC(=O)O[C@@H](C=Cc2ccc3c(c2)OCO3)C1,"[-0.135044, -0.182572, 0.354486, -0.490875, 0.6413, -0.564506, -0.333207, 0.223599, -0.157497, -0.134384, 0.097502, -0.162465, -0.197199, 0.153085, 0.160572, -0.252812, -0.256897, 0.225624, -0.258882, -0.304005, 0.108533, 0.108797, 0.115836, 0.163106, 0.052761, 0.118521, 0.108592, 0.107626, 0.136123, 0.140897, 0.072966, 0.076877, 0.133286, 0.130258]"
P(=O)(N1C(=O)NC(C)=C(C(=O)OCC)C1)(N)N,"[1.402552, -0.800094, -0.447242, 0.684054, -0.597332, -0.439173, 0.314779, -0.408122, -0.27937, 0.585511, -0.550637, -0.292974, 0.12239, -0.364357, 0.046932, -0.893696, -0.868932, 0.328067, 0.133322, 0.138818, 0.138476, 0.066582, 0.06422, 0.113949, 0.114586, 0.115433, 0.083279, 0.089937, 0.352514, 0.350441, 0.352446, 0.343642]"
CC1=C(C(=O)O)N2C(=O)C(=NO)[C@H]2S(=O)(=O)C1,"[-0.372971, 0.123946, -0.048106, 0.651705, -0.53115, -0.537976, -0.162056, 0.455604, -0.423471, 0.040601, -0.077681, -0.325705, -0.106769, 1.095428, -0.581641, -0.574628, -0.341354, 0.134149, 0.134592, 0.130388, 0.438688, 0.396772, 0.143453, 0.175467, 0.162715]"
N[C@H]1Cc2c(c(C(F)(F)F)nn2Cc2ccccc2)N(O)C1=O,"[-0.67834, 0.100842, -0.210465, 0.042806, -0.002595, -0.115537, 0.781356, -0.257338, -0.255386, -0.246325, -0.302821, 0.154726, -0.08483, 0.070303, -0.150588, -0.088862, -0.100541, -0.087419, -0.138296, -0.017717, -0.402743, 0.427537, -0.485296, 0.294577, 0.2941, 0.090804, 0.101505, 0.115659, 0.101681, 0.120142, 0.109239, 0.106927, 0.106419, 0.108339, 0.111656, 0.386483]"
COc1c(CC(=O)c2ccccc2)c(=O)n(C)c(=O)n1C,"[-0.128008, -0.222252, 0.327685, -0.243089, -0.249478, 0.469743, -0.462005, -0.039499, -0.095533, -0.094428, -0.081723, -0.095923, -0.110279, 0.490558, -0.536173, -0.185274, -0.201092, 0.575377, -0.572466, -0.15582, -0.211355, 0.101192, 0.117431, 0.099544, 0.118323, 0.120305, 0.110793, 0.109414, 0.104689, 0.107824, 0.107694, 0.115645, 0.125396, 0.113935, 0.132652, 0.110116, 0.12608]"
O=C1C(OC)=C(N2CC2)C(=O)C(OC)=C1N1CC1,"[-0.409583, 0.346685, 0.074601, -0.130411, -0.140305, -0.054494, -0.176815, -0.129631, -0.129577, 0.344574, -0.408374, 0.074382, -0.131154, -0.139536, -0.056283, -0.175816, -0.129917, -0.134147, 0.103398, 0.107006, 0.110482, 0.108755, 0.103004, 0.107584, 0.110074, 0.108759, 0.103064, 0.109858, 0.11113, 0.107123, 0.106764, 0.108799]"
O=C1NC(NC)=N/C1=C1\c2c([nH]c(-c3ccccc3)c2)C(=O)NCC1,"[-0.51893, 0.521601, -0.496815, 0.504014, -0.378735, -0.172562, -0.53756, 0.009568, 0.065504, -0.007674, -0.007271, -0.271655, 0.149625, 0.038518, -0.140489, -0.092283, -0.106224, -0.092179, -0.129225, -0.268781, 0.491623, -0.604764, -0.422104, 0.049469, -0.213369, 0.347432, 0.310473, 0.095752, 0.117558, 0.103845, 0.323556, 0.112502, 0.106426, 0.105481, 0.10426, 0.111609, 0.133033, 0.312216, 0.058413, 0.085364, 0.103662, 0.099111]"
CC(C)(SSC(C)(C)[C@H](N)C(=O)O)[C@@H](N)C(=O)O,"[-0.389398, 0.183151, -0.394145, -0.096294, -0.151905, 0.210365, -0.391843, -0.39676, 0.002061, -0.652862, 0.609886, -0.520205, -0.542524, 0.002417, -0.663095, 0.646129, -0.545768, -0.541515, 0.126277, 0.127865, 0.124039, 0.124784, 0.116114, 0.114811, 0.121197, 0.114973, 0.115521, 0.123085, 0.123721, 0.12468, 0.080874, 0.290945, 0.300261, 0.413568, 0.083868, 0.293745, 0.28795, 0.424029]"
CCOC(=O)c1c(OC)cc2cc(OC)cc(OC)c2c1OC,"[-0.366029, 0.125181, -0.286679, 0.62276, -0.539281, -0.290596, 0.267193, -0.193585, -0.128999, -0.330139, 0.16259, -0.358067, 0.302347, -0.205783, -0.133113, -0.390292, 0.271606, -0.175611, -0.134579, -0.181112, 0.245613, -0.241162, -0.121967, 0.115419, 0.11731, 0.114869, 0.066007, 0.067027, 0.097168, 0.112267, 0.10036, 0.127647, 0.124981, 0.098351, 0.098261, 0.109714, 0.141899, 0.097939, 0.110205, 0.100383, 0.088999, 0.10265, 0.08825]"
ClCCCc1n(S(=O)(=O)c2ccccc2)c2ncccc2c1,"[-0.217653, -0.01976, -0.128482, -0.186383, 0.2167, -0.305003, 1.151237, -0.533291, -0.555306, -0.119897, -0.067792, -0.097764, -0.055527, -0.090387, -0.055195, 0.278193, -0.370172, 0.082799, -0.180434, -0.08729, 0.004451, -0.309798, 0.102719, 0.102086, 0.083461, 0.085221, 0.108354, 0.10592, 0.119835, 0.117763, 0.113052, 0.118443, 0.120463, 0.083227, 0.115855, 0.120979, 0.149375]"
S1C(=C2SC(C)=C(C)S2)Sc2c1n(C)c(=O)[nH]c2=O,"[0.048059, -0.103613, -0.074234, -0.015777, 0.03437, -0.349392, 0.026791, -0.343782, -0.000393, 0.062881, -0.252512, 0.141445, -0.093026, -0.21668, 0.633924, -0.575883, -0.478864, 0.566079, -0.53387, 0.130995, 0.131853, 0.131402, 0.129766, 0.131006, 0.130689, 0.120735, 0.14348, 0.120482, 0.354072]"
CC1(C)NC(c2cccs2)CC1c1ccncc1,"[-0.404707, 0.325288, -0.413198, -0.505229, 0.153518, -0.026438, -0.179943, -0.115723, -0.196094, 0.04843, -0.206295, -0.086421, 0.138444, -0.20583, 0.098443, -0.366597, 0.095543, -0.195554, 0.116086, 0.114883, 0.106726, 0.110018, 0.1238, 0.11963, 0.244039, 0.053027, 0.12924, 0.122319, 0.149439, 0.086635, 0.093596, 0.068636, 0.119744, 0.082724, 0.086135, 0.115687]"
COc1cc(C(C)NCCC#N)cc(OC)c1OC,"[-0.124458, -0.19483, 0.180467, -0.286659, 0.069779, 0.16625, -0.381799, -0.455142, 0.027919, -0.188092, 0.337606, -0.490576, -0.304942, 0.179738, -0.202127, -0.129376, -0.00098, -0.218615, -0.139051, 0.097, 0.087255, 0.099725, 0.124074, 0.053207, 0.111155, 0.114859, 0.120169, 0.242566, 0.078871, 0.049996, 0.130056, 0.133982, 0.125498, 0.098415, 0.100808, 0.088648, 0.095612, 0.106781, 0.096209]"
NCc1cnc2ccccc2c1Sc1ccccc1,"[-0.684157, 0.025126, -0.008741, 0.072881, -0.390619, 0.200882, -0.164303, -0.083171, -0.085656, -0.13107, -0.003444, 0.007904, -0.095812, 0.067511, -0.142889, -0.085516, -0.113112, -0.082448, -0.140747, 0.286269, 0.288807, 0.065055, 0.077024, 0.09952, 0.120845, 0.113439, 0.117306, 0.097528, 0.120166, 0.113849, 0.111275, 0.111976, 0.114321]"
Cc1cccc(OCc2nc(C#N)c(N3CC(C)OC(C)C3)o2)c1,"[-0.373941, 0.184688, -0.207295, -0.058608, -0.269212, 0.272702, -0.236751, -0.029446, 0.357939, -0.411254, -0.036607, 0.282308, -0.457493, 0.290452, -0.146056, -0.099499, 0.232842, -0.398461, -0.332758, 0.229883, -0.413858, -0.102327, -0.21307, -0.285767, 0.120037, 0.11824, 0.118123, 0.107982, 0.105349, 0.121672, 0.099168, 0.109844, 0.104774, 0.087791, 0.029772, 0.117672, 0.119007, 0.120345, 0.048348, 0.123703, 0.113031, 0.129094, 0.099559, 0.095806, 0.132273]"
FC(C(=O)Nc1cc(C(=O)Nc2ccccc2)c(OC)cc1)C,"[-0.201631, 0.186174, 0.497569, -0.554183, -0.45382, 0.180331, -0.150936, -0.154339, 0.551885, -0.521577, -0.41841, 0.250019, -0.209413, -0.084899, -0.128692, -0.079506, -0.199299, 0.245711, -0.200292, -0.128124, -0.222359, -0.129251, -0.409054, 0.050187, 0.327143, 0.128486, 0.290713, 0.119095, 0.106154, 0.103128, 0.106465, 0.12747, 0.102904, 0.101412, 0.114947, 0.127472, 0.131138, 0.134719, 0.128253, 0.13441]"
N#CC(C#N)C(CC(=O)c1cccs1)c1cccs1,"[-0.406458, 0.30037, -0.051949, 0.292456, -0.404499, 0.011872, -0.279034, 0.464953, -0.4649, -0.131987, -0.1056, -0.117071, -0.155989, 0.126627, -0.025104, -0.168053, -0.10784, -0.187417, 0.090578, 0.15549, 0.099348, 0.12885, 0.106446, 0.134277, 0.131199, 0.159648, 0.124702, 0.123949, 0.155137]"
Cc1nccnc1OCCCC1CCCN(C(=O)OC(C)(C)C)C1,"[-0.390538, 0.191773, -0.32841, -0.011499, 0.049938, -0.396249, 0.314728, -0.236043, 0.063497, -0.159868, -0.15529, 0.013143, -0.158529, -0.146145, -0.017797, -0.251118, 0.665101, -0.589248, -0.350736, 0.449694, -0.436841, -0.423249, -0.438582, -0.049816, 0.13026, 0.1302, 0.131269, 0.096343, 0.097124, 0.067096, 0.071328, 0.08377, 0.081727, 0.07552, 0.079825, 0.051137, 0.074751, 0.078911, 0.071345, 0.074232, 0.077431, 0.068297, 0.126761, 0.125112, 0.122155, 0.120643, 0.121486, 0.119862, 0.123747, 0.12008, 0.126852, 0.062533, 0.082287]"
CCCc1c(C#N)c(N)nc(SCC(=O)c2ccccc2)c1C#N,"[-0.325035, -0.063849, -0.18987, 0.15676, -0.188837, 0.295583, -0.443594, 0.462883, -0.620757, -0.441703, 0.215966, -0.014161, -0.277012, 0.48235, -0.447762, -0.039666, -0.11496, -0.084352, -0.088207, -0.087927, -0.112673, -0.135398, 0.284183, -0.439867, 0.105829, 0.105575, 0.105275, 0.075737, 0.072662, 0.101626, 0.104979, 0.346668, 0.357486, 0.153423, 0.144238, 0.111409, 0.110259, 0.105901, 0.105411, 0.111428]"
Cc1csc(NC(=O)c2c[nH]c3cc(F)cc(F)c3c2=O)n1,"[-0.384536, 0.29366, -0.332406, 0.038913, 0.326287, -0.39861, 0.552962, -0.541472, -0.272704, 0.133595, -0.268953, 0.266189, -0.364938, 0.370132, -0.146765, -0.381175, 0.355028, -0.127154, -0.248049, 0.424998, -0.491565, -0.471672, 0.125285, 0.122977, 0.12887, 0.163596, 0.31745, 0.121888, 0.336548, 0.166833, 0.18479]"
CS(=O)(=O)N1CCN(S(C)(=O)=O)C(O)C1O,"[-0.529023, 1.237241, -0.592974, -0.596404, -0.409244, -0.01689, -0.028648, -0.382168, 1.24776, -0.527877, -0.613728, -0.605207, 0.277464, -0.54519, 0.274808, -0.595728, 0.19154, 0.194696, 0.207872, 0.07669, 0.087848, 0.074119, 0.111256, 0.198344, 0.191466, 0.19149, 0.044637, 0.396088, 0.039241, 0.400521]"
CC(=O)Oc1c(C(C)=O)c2sc(=O)oc2c2ccccc12,"[-0.498109, 0.693645, -0.518255, -0.30774, 0.185117, -0.142099, 0.54395, -0.476108, -0.453882, -0.0689, 0.008477, 0.517983, -0.449663, -0.208658, 0.161112, 0.012554, -0.121291, -0.079026, -0.084395, -0.114275, -0.011932, 0.16104, 0.163393, 0.170428, 0.147974, 0.15273, 0.15838, 0.12091, 0.113306, 0.113113, 0.110222]"
Cc1ccc2c(c1C)OC(C)(C)CC2N1CCNCC1,"[-0.360134, 0.107507, -0.210066, -0.116536, -0.091874, 0.169002, -0.013706, -0.345444, -0.278618, 0.390762, -0.419496, -0.429027, -0.290384, 0.10473, -0.21857, -0.055561, -0.00541, -0.436487, -0.015406, -0.052281, 0.112016, 0.11557, 0.111468, 0.102009, 0.098559, 0.11017, 0.114644, 0.109736, 0.120657, 0.120964, 0.121008, 0.121779, 0.125191, 0.126563, 0.096577, 0.095925, 0.048944, 0.064747, 0.044663, 0.065998, 0.070331, 0.227606, 0.053363, 0.06259, 0.074012, 0.051909]"
Cn1c(C2C(=O)Cn3c2nc(=O)c2ccccc32)nc2ccccc12,"[-0.21725, -0.026437, 0.292263, -0.260666, 0.502036, -0.416865, -0.165654, -0.090934, 0.370742, -0.506105, 0.546429, -0.529092, -0.136944, -0.067302, -0.112262, -0.050942, -0.194267, 0.180773, -0.487148, 0.149329, -0.162379, -0.118381, -0.098571, -0.184731, 0.077012, 0.109767, 0.110284, 0.129603, 0.160566, 0.133491, 0.13367, 0.120199, 0.115506, 0.114977, 0.125665, 0.125682, 0.105353, 0.104429, 0.118154]"
O=C1Nc2c(cccc2)/C1=C/c1nc(CC)[nH]c1C,"[-0.532531, 0.528881, -0.434335, 0.198879, -0.037387, -0.113688, -0.141106, -0.087536, -0.216358, -0.114971, -0.058847, 0.067442, -0.508336, 0.35076, -0.163237, -0.316268, -0.364266, 0.206473, -0.393356, 0.330972, 0.10956, 0.101614, 0.103767, 0.123987, 0.116712, 0.093461, 0.105828, 0.10786, 0.107746, 0.100004, 0.333673, 0.139401, 0.132841, 0.12236]"
Cc1cc(N2CCNCC(C(=O)O)C2)nc(C)c1C#N,"[-0.385203, 0.221086, -0.320162, 0.351975, -0.142562, -0.063004, -0.020411, -0.423385, -0.002877, -0.181007, 0.652624, -0.564289, -0.532237, -0.040055, -0.441494, 0.340994, -0.417461, -0.174789, 0.296435, -0.466525, 0.138859, 0.13173, 0.137984, 0.133816, 0.080622, 0.092019, 0.07794, 0.069509, 0.25594, 0.079343, 0.076787, 0.099409, 0.32576, 0.087107, 0.089988, 0.145035, 0.144096, 0.146402]"
CCOc1c(O)c(C(C)=O)c(OC)c2ccoc12,"[-0.36624, 0.112646, -0.232119, -0.008622, 0.258344, -0.466391, -0.322118, 0.53721, -0.456837, -0.502925, 0.239763, -0.165369, -0.127532, -0.145386, -0.23609, 0.036675, -0.142509, 0.158684, 0.115375, 0.111214, 0.110675, 0.051184, 0.056083, 0.382717, 0.126402, 0.144358, 0.145897, 0.10726, 0.106668, 0.109787, 0.138335, 0.12286]"
O=C(Nc1n[nH]cc1Br)C1(c2ccccc2)CCCC1,"[-0.52307, 0.520514, -0.436545, 0.280582, -0.356453, -0.075412, -0.062097, -0.09864, -0.052907, -0.005308, 0.074274, -0.127943, -0.094118, -0.111612, -0.099985, -0.146651, -0.163375, -0.113693, -0.116631, -0.162045, 0.307305, 0.313749, 0.141341, 0.097123, 0.100972, 0.100712, 0.100674, 0.103515, 0.088323, 0.082684, 0.065411, 0.069155, 0.070244, 0.068428, 0.087309, 0.074172]"
n1c2c([nH]c1N=C(N=Cc1n(C)ccc1)N)cccc2,"[-0.551607, 0.155427, 0.144431, -0.385889, 0.524991, -0.628732, 0.621497, -0.448994, 0.138274, 0.035812, 0.064515, -0.234873, -0.060261, -0.203093, -0.177358, -0.64064, -0.203407, -0.119397, -0.126438, -0.177222, 0.329197, 0.070009, 0.118201, 0.130449, 0.1187, 0.125666, 0.134545, 0.133364, 0.347996, 0.324026, 0.120893, 0.100961, 0.101209, 0.11775]"
S(C1=C(C#N)C(=O)N(c2ccc(C)cc2)C(=O)C1C#N)C,"[0.091425, 0.069456, -0.171193, 0.30344, -0.408817, 0.517839, -0.452636, -0.253381, 0.170127, -0.149368, -0.148159, 0.161787, -0.378047, -0.150492, -0.151555, 0.529068, -0.463362, -0.152125, 0.300934, -0.393263, -0.374368, 0.130761, 0.113795, 0.119719, 0.12346, 0.119231, 0.114674, 0.125669, 0.171115, 0.153504, 0.151056, 0.17971]"
COc1cc(Br)c(OC(C)=O)c(C(=O)O)c1,"[-0.135178, -0.207984, 0.269167, -0.23982, 0.036027, -0.079404, 0.188153, -0.31795, 0.714202, -0.50212, -0.557155, -0.124353, 0.663436, -0.545825, -0.535909, -0.187662, 0.107751, 0.117036, 0.104656, 0.145776, 0.169015, 0.174879, 0.159347, 0.438459, 0.145456]"
CCCNc1nc(-c2ccc(F)cc2)c(C#N)c(N)c1C#N,"[-0.323339, -0.104607, 0.034207, -0.352753, 0.395196, -0.455304, 0.257337, -0.004727, -0.078203, -0.224664, 0.310444, -0.164955, -0.229293, -0.073471, -0.220049, 0.292475, -0.469478, 0.334487, -0.60921, -0.260798, 0.299906, -0.464178, 0.102289, 0.104177, 0.103535, 0.076724, 0.076609, 0.069018, 0.067099, 0.292047, 0.11597, 0.145429, 0.144912, 0.114468, 0.3447, 0.353999]"
COCCN(C)S(=O)(=O)N[C@@H]1[C@H]2CCC[C@@H]1CN(C1CC1)C2,"[-0.140202, -0.270574, 0.041719, -0.051612, -0.265991, -0.21132, 1.246563, -0.617355, -0.598857, -0.584699, 0.13307, -0.023799, -0.150154, -0.124221, -0.15352, -0.04283, -0.04551, -0.215603, 0.08583, -0.258329, -0.278128, -0.056924, 0.082961, 0.085925, 0.101561, 0.058469, 0.056125, 0.079522, 0.096302, 0.101121, 0.116981, 0.122412, 0.289307, 0.064444, 0.065887, 0.077065, 0.069233, 0.066308, 0.073285, 0.071828, 0.070145, 0.062271, 0.075195, 0.048018, 0.064888, 0.116074, 0.11949, 0.11478, 0.115909, 0.059633, 0.057308]"
Cc1ccc(C)c(S(=O)(=O)n2ncc3ccccc3c2=O)c1,"[-0.375713, 0.160212, -0.114817, -0.146534, 0.177749, -0.392621, -0.171414, 1.13378, -0.543475, -0.538927, -0.16349, -0.202615, 0.00399, 0.055316, -0.128642, -0.064788, -0.081494, -0.083345, -0.059717, 0.476443, -0.515859, -0.131016, 0.121529, 0.124545, 0.123451, 0.116699, 0.118786, 0.125548, 0.125757, 0.140301, 0.11437, 0.12, 0.111046, 0.117037, 0.122385, 0.125521]"
O=C1CC(c2cccc(O)c2)c2c(n[nH]c2-c2ccccc2)N1,"[-0.582955, 0.601067, -0.292164, 0.021938, 0.102279, -0.199132, -0.054708, -0.267311, 0.342064, -0.505247, -0.269586, -0.18715, 0.273231, -0.38622, -0.150702, 0.106719, 0.039995, -0.121812, -0.086025, -0.09973, -0.08946, -0.128709, -0.415959, 0.128322, 0.130013, 0.072899, 0.102068, 0.102183, 0.122587, 0.396012, 0.126528, 0.309919, 0.11072, 0.103535, 0.102071, 0.102825, 0.107602, 0.332295]"
CCn1c(S(=O)(=O)O)nc2cccc(Cl)c12,"[-0.358106, 0.017259, -0.005505, 0.075871, 1.229209, -0.548288, -0.552884, -0.618094, -0.405039, 0.17119, -0.150576, -0.081993, -0.158548, 0.079156, -0.093721, 0.031252, 0.120413, 0.124956, 0.10627, 0.089216, 0.081473, 0.470399, 0.130439, 0.114296, 0.131355]"
Cc1cc(C)cc(C(=O)N2CCC3(CC2)NCCC2=NC=NC32)c1,"[-0.373886, 0.172879, -0.237838, 0.175822, -0.375784, -0.211744, -0.006284, 0.472548, -0.580358, -0.161315, -0.008381, -0.224437, 0.248326, -0.219128, -0.012395, -0.477745, 0.022474, -0.248683, 0.303506, -0.45882, 0.241898, -0.406235, -0.02301, -0.200342, 0.11855, 0.115767, 0.120405, 0.112004, 0.118763, 0.118616, 0.117555, 0.115741, 0.092418, 0.068515, 0.090883, 0.094164, 0.10333, 0.101656, 0.059243, 0.075169, 0.245477, 0.078751, 0.071546, 0.115363, 0.124611, 0.104027, 0.1102, 0.116177]"
Cn1c(C(=O)CN)cc2cc(Br)ccc12,"[-0.215773, 0.009577, -0.00048, 0.38625, -0.464553, -0.054184, -0.67124, -0.253271, 0.033251, -0.171596, 0.097006, -0.154232, -0.132063, -0.167956, 0.115625, 0.117364, 0.117288, 0.117507, 0.095064, 0.095226, 0.288924, 0.286169, 0.1437, 0.134115, 0.123193, 0.125089]"
S(=O)(=O)(N[C@@H](CN=[N+]=[N-])Cc1ccccc1)c1ccc(C)cc1,"[1.164663, -0.573075, -0.582844, -0.584757, 0.162592, -0.071418, -0.266543, 0.384065, -0.265922, -0.230879, 0.109105, -0.153554, -0.091148, -0.113622, -0.087563, -0.1588, -0.124095, -0.074662, -0.158018, 0.186867, -0.38267, -0.149492, -0.07348, 0.312053, 0.061005, 0.087285, 0.103487, 0.096038, 0.103931, 0.105797, 0.103402, 0.104794, 0.105268, 0.099409, 0.119125, 0.12013, 0.123638, 0.122316, 0.128225, 0.116866, 0.122482]"
Cc1csc(=O)n1CC(=O)n1ccccc1=NC(C)C,"[-0.391396, 0.233051, -0.335157, -0.022004, 0.432837, -0.505328, -0.143969, -0.152847, 0.533797, -0.470242, -0.160089, 0.043852, -0.201516, -0.017632, -0.22955, 0.356362, -0.488411, 0.271573, -0.391035, -0.390886, 0.134759, 0.131555, 0.142774, 0.174872, 0.126191, 0.129298, 0.118578, 0.130832, 0.118783, 0.127207, 0.029795, 0.11153, 0.106415, 0.112358, 0.107472, 0.112267, 0.113906]"
CCn1cc(-c2ccc3ccccc3c2)c(C(=O)O)c1N,"[-0.356252, 0.034598, -0.070294, -0.172442, -0.001021, 0.088698, -0.112631, -0.148616, 0.064046, -0.146803, -0.107047, -0.10454, -0.148696, 0.069262, -0.197564, -0.343709, 0.663248, -0.578198, -0.565873, 0.354568, -0.665046, 0.111245, 0.116327, 0.116113, 0.091484, 0.073528, 0.126026, 0.109081, 0.108361, 0.104823, 0.102969, 0.100398, 0.106794, 0.104396, 0.412963, 0.330352, 0.329451]"
C=C(C)Cn1nnc(CN)c1C=Cc1ccc(F)cc1,"[-0.399607, 0.185375, -0.385807, -0.09376, 0.100637, -0.162063, -0.286853, 0.053306, 0.032771, -0.678162, 0.037731, -0.15177, -0.112077, 0.077414, -0.108771, -0.228553, 0.304058, -0.166842, -0.229661, -0.101458, 0.143973, 0.144639, 0.115632, 0.128082, 0.124608, 0.117194, 0.098582, 0.087151, 0.067825, 0.275568, 0.287092, 0.099222, 0.109734, 0.117992, 0.143074, 0.143369, 0.110356]"
COC(=O)c1ccc(-c2cc(O)cc(C#N)c2)c(F)c1,"[-0.123625, -0.247578, 0.566667, -0.528269, -0.034658, -0.111851, -0.10423, -0.042387, 0.10516, -0.239541, 0.34519, -0.488981, -0.272416, 0.089151, 0.279532, -0.442246, -0.188886, 0.260779, -0.145781, -0.217446, 0.105774, 0.110861, 0.105359, 0.118261, 0.121501, 0.145865, 0.405968, 0.148121, 0.129236, 0.150471]"
NC1CCc2c1[nH]c1cc(Br)ccc21,"[-0.72943, 0.173064, -0.185739, -0.127259, -0.08916, 0.095091, -0.320093, 0.18245, -0.251567, 0.116469, -0.162473, -0.182888, -0.108018, -0.040636, 0.288188, 0.291001, 0.049442, 0.076919, 0.080155, 0.074129, 0.074591, 0.320847, 0.142182, 0.119766, 0.112971]"
Cc1nc(CS(=O)(=O)c2ccccc2)sc1C(C)(C)N,"[-0.375901, 0.226642, -0.410255, 0.178339, -0.351822, 1.099202, -0.588427, -0.594469, -0.113208, -0.080451, -0.090558, -0.058632, -0.088021, -0.064046, 0.007188, -0.124109, 0.386004, -0.41716, -0.401556, -0.714018, 0.116134, 0.122845, 0.130098, 0.165032, 0.169573, 0.115447, 0.111365, 0.10729, 0.111799, 0.1193, 0.11893, 0.118911, 0.118219, 0.119743, 0.118677, 0.115379, 0.30211, 0.294407]"
C=CCN1C(=O)CN=C(c2ccccc2)c2c1sc(C)c2C,"[-0.329962, -0.048773, -0.021368, -0.164093, 0.513593, -0.528929, -0.115374, -0.36273, 0.224056, 0.032995, -0.120967, -0.093452, -0.094243, -0.095215, -0.120611, -0.158005, 0.080912, -0.025733, 0.020627, -0.346716, 0.056573, -0.352146, 0.138738, 0.140481, 0.103601, 0.108561, 0.090142, 0.100209, 0.10718, 0.108134, 0.104233, 0.10318, 0.105405, 0.10642, 0.121293, 0.128968, 0.127484, 0.11861, 0.122928, 0.113995]"
CC(C)(C)c1ncc(OC2CC2)cc1NS(C)(=O)=O,"[-0.389047, 0.221626, -0.384395, -0.375079, 0.072167, -0.292131, -0.09977, 0.236685, -0.243085, 0.162701, -0.272693, -0.262455, -0.289009, 0.205823, -0.538805, 1.274291, -0.538826, -0.592114, -0.574461, 0.118199, 0.103262, 0.116542, 0.118278, 0.118756, 0.10209, 0.103589, 0.106946, 0.105543, 0.094631, 0.067465, 0.123864, 0.130752, 0.131539, 0.117674, 0.138941, 0.29448, 0.192988, 0.193857, 0.199179]"
O=CCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1,"[-0.433325, 0.398631, -0.309635, 0.22611, -0.250284, 0.082656, -0.154718, -0.105462, -0.107081, -0.129853, -0.038793, 0.280463, -0.233333, -0.016216, -0.211634, -0.079148, 0.085099, -0.156204, -0.100397, -0.112172, -0.098084, -0.138619, -0.016133, -0.23971, -0.352695, 0.032182, 0.118291, 0.130176, 0.049873, 0.102892, 0.104128, 0.109159, 0.103249, 0.104546, 0.098934, 0.096369, 0.094976, 0.072735, 0.048263, 0.054737, 0.081952, 0.103488, 0.102236, 0.101193, 0.101897, 0.102372, 0.049536, 0.06093, 0.089046, 0.097378]"
Cc1occc1-c1nnc2sc(C(C)Oc3ccccc3)nn12,"[-0.411408, 0.2895, -0.163661, 0.014233, -0.2307, -0.141926, 0.236711, -0.276427, -0.296468, 0.155038, 0.070657, 0.118997, 0.202186, -0.406181, -0.27421, 0.274503, -0.21287, -0.068779, -0.142471, -0.065797, -0.248481, -0.218305, 0.057726, 0.138337, 0.144537, 0.137704, 0.121445, 0.141873, 0.079812, 0.132595, 0.135174, 0.136422, 0.128606, 0.104435, 0.105123, 0.10767, 0.124402]"
CC(N)C1(Cc2cccc(Br)c2)CC1,"[-0.405365, 0.219633, -0.724179, 0.103098, -0.220934, 0.133216, -0.163862, -0.066274, -0.166162, 0.121711, -0.158607, -0.200918, -0.26896, -0.264412, 0.110926, 0.111005, 0.105454, 0.032699, 0.281893, 0.289411, 0.091572, 0.103732, 0.115071, 0.113479, 0.127784, 0.126883, 0.114369, 0.118354, 0.104803, 0.114579]"
O=C(O)c1c(-n2ccc(C3CC3)n2)nc2sccn12,"[-0.570627, 0.643359, -0.532045, -0.179192, 0.252421, 0.128163, -0.056227, -0.280991, 0.202942, -0.05921, -0.229766, -0.221044, -0.370783, -0.495694, 0.229739, 0.112697, -0.223042, -0.017212, 0.029729, 0.438659, 0.136634, 0.157588, 0.10191, 0.117647, 0.111551, 0.114487, 0.114871, 0.187814, 0.155623]"
Cc1c(C(=O)O)n(C(C)C)c2c(F)ccc(F)c2c1=O,"[-0.3518, -0.033009, -0.002338, 0.653093, -0.524421, -0.525131, -0.136173, 0.217865, -0.393426, -0.39617, 0.082632, 0.191302, -0.129543, -0.17244, -0.217156, 0.294501, -0.138923, -0.214423, 0.40686, -0.482547, 0.12283, 0.120287, 0.13007, 0.429022, 0.060555, 0.111822, 0.121972, 0.133063, 0.117229, 0.11266, 0.116327, 0.147022, 0.148387]"
NCCc1csc(C2CC3CCCCC3N2)n1,"[-0.691808, 0.077426, -0.218741, 0.22551, -0.308472, 0.020993, 0.154695, 0.116398, -0.197618, -0.010402, -0.150202, -0.121957, -0.119548, -0.177992, 0.133011, -0.460132, -0.394796, 0.27842, 0.275647, 0.05802, 0.052762, 0.091133, 0.08909, 0.161556, 0.06983, 0.084893, 0.081931, 0.047877, 0.069376, 0.073304, 0.060903, 0.063405, 0.064242, 0.061285, 0.072232, 0.072512, 0.046677, 0.24854]"
Cc1ccc(C(C(=O)N2CCNCC2)C2CC2)c(C)c1,"[-0.371681, 0.159918, -0.180295, -0.149762, 0.023672, -0.133155, 0.476607, -0.537458, -0.184824, -0.048812, -0.010633, -0.430776, -0.009493, -0.061792, -0.015555, -0.224322, -0.247778, 0.133389, -0.377996, -0.229931, 0.113956, 0.114934, 0.114711, 0.102994, 0.100406, 0.075983, 0.06889, 0.089716, 0.076769, 0.059801, 0.238173, 0.068276, 0.076276, 0.064504, 0.076098, 0.081116, 0.113762, 0.112094, 0.112247, 0.111819, 0.111042, 0.12075, 0.109338, 0.107024]"
NC(c1ccccc1Br)C(F)(F)F,"[-0.666339, 0.000804, 0.011906, -0.125451, -0.095769, -0.071308, -0.138548, 0.076032, -0.11681, 0.726657, -0.259651, -0.247446, -0.239896, 0.299164, 0.299959, 0.082223, 0.115863, 0.112123, 0.114953, 0.121535]"
COC(=O)C1=C(C(C)C)N(C)C(=O)NC1c1ccc(C)o1,"[-0.12465, -0.246843, 0.589722, -0.542497, -0.292646, 0.173472, 0.066261, -0.360376, -0.357927, -0.151328, -0.207636, 0.628857, -0.614336, -0.464148, 0.120094, 0.143906, -0.226722, -0.28614, 0.280943, -0.410094, -0.206372, 0.102152, 0.103475, 0.107788, 0.069813, 0.110273, 0.112985, 0.103907, 0.115144, 0.111182, 0.101544, 0.104889, 0.1305, 0.106018, 0.324185, 0.090295, 0.141937, 0.150273, 0.138306, 0.132534, 0.131261]"
O=C1N(CC=C)C(O)=N/C1=C/c1oc(N2CCOCC2)cc1,"[-0.492844, 0.44144, -0.241433, 0.00219, -0.053806, -0.334774, 0.546536, -0.486299, -0.607346, 0.075802, -0.18033, 0.185065, -0.219085, 0.334702, -0.18063, -0.071351, 0.040589, -0.288927, 0.043989, -0.061944, -0.327744, -0.17743, 0.095508, 0.095879, 0.102417, 0.136434, 0.135968, 0.430766, 0.143689, 0.102301, 0.081336, 0.071917, 0.053197, 0.080867, 0.047948, 0.073618, 0.094229, 0.157267, 0.150289]"
C=Cn1cnc2c(NCc3ccccc3)ncnc12,"[-0.391854, 0.070102, -0.040838, 0.129463, -0.391157, -0.049081, 0.370287, -0.342184, -0.007241, 0.06634, -0.146575, -0.09116, -0.103853, -0.092106, -0.14332, -0.48772, 0.274047, -0.478183, 0.254927, 0.158293, 0.151931, 0.109397, 0.120734, 0.294523, 0.075185, 0.077512, 0.112511, 0.104772, 0.104045, 0.104737, 0.108911, 0.077557]"
S1[C@H]2N(C(=O)[C@@H]2F)C(C(=O)OC(C)(C)C)=C(COC(=O)C)C1,"[-0.138612, 0.02217, -0.176607, 0.449275, -0.432059, 0.083785, -0.15819, -0.023128, 0.575672, -0.492146, -0.328609, 0.446301, -0.438341, -0.422755, -0.439601, 0.01233, 0.028636, -0.291664, 0.686556, -0.548237, -0.500598, -0.164221, 0.110965, 0.10054, 0.128991, 0.127015, 0.129009, 0.123032, 0.125157, 0.124579, 0.123234, 0.129621, 0.13195, 0.084754, 0.078101, 0.164449, 0.159506, 0.152578, 0.137771, 0.11879]"
[S+](O)(C1=CC(=O)c2c(c(OC)ccc2OC)C1=O)CCCCC,"[0.704013, -0.494824, -0.143816, -0.116858, 0.438201, -0.414712, -0.151118, -0.152007, 0.263082, -0.161364, -0.149139, -0.163994, -0.146121, 0.254715, -0.161754, -0.1398, 0.418744, -0.431667, -0.266133, -0.117969, -0.117117, -0.072053, -0.329937, 0.455636, 0.1584, 0.123434, 0.108357, 0.110105, 0.139824, 0.133383, 0.107311, 0.122099, 0.105481, 0.164692, 0.155856, 0.090287, 0.081117, 0.076647, 0.077599, 0.070868, 0.067173, 0.105647, 0.101832, 0.095881]"
COc1cc(OC)c2c(c1)C(=O)NC1(CCCCC1)C2,"[-0.131196, -0.207633, 0.282673, -0.368833, 0.233764, -0.193863, -0.128404, -0.04234, -0.04916, -0.254085, 0.546076, -0.588382, -0.472403, 0.273492, -0.208347, -0.114642, -0.127934, -0.112895, -0.20196, -0.234153, 0.110637, 0.097176, 0.097137, 0.122834, 0.097536, 0.09826, 0.108073, 0.13243, 0.302308, 0.08362, 0.081294, 0.068028, 0.06908, 0.065282, 0.067653, 0.071103, 0.069522, 0.08132, 0.083563, 0.093046, 0.100322]"
CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21,"[-0.218629, -0.124588, 0.418636, -0.496849, 0.252059, -0.549728, -0.40622, 0.229474, -0.031163, -0.104073, -0.096849, -0.072799, -0.154056, 0.118027, -0.103842, -0.05393, -0.168057, 0.148862, -0.124844, -0.128637, -0.156537, 0.140622, 0.110984, 0.117545, 0.125991, 0.07799, 0.389016, 0.119126, 0.1114, 0.114314, 0.128865, 0.11923, 0.136455, 0.132203]"
Cc1c(-c2ccc(OCC(F)(F)F)cc2)nn(C)c1O,"[-0.315751, -0.13208, 0.08753, 0.033909, -0.092566, -0.242054, 0.2645, -0.222438, -0.153884, 0.771037, -0.255511, -0.247904, -0.248136, -0.208976, -0.106415, -0.405551, 0.089725, -0.238723, 0.260401, -0.478134, 0.113785, 0.105682, 0.114359, 0.109225, 0.125771, 0.124894, 0.124408, 0.132683, 0.113276, 0.109637, 0.113022, 0.144349, 0.409929]"
COC(=O)C(C)Sc1nnc2[nH]c(=O)cc(C(C)C)n12,"[-0.124738, -0.251557, 0.592004, -0.51586, -0.069131, -0.350367, -0.071645, 0.173549, -0.243069, -0.35507, 0.42727, -0.407777, 0.586901, -0.561452, -0.367208, 0.257607, 0.051122, -0.355737, -0.355159, -0.143269, 0.106432, 0.114847, 0.107267, 0.111786, 0.129781, 0.120256, 0.124372, 0.356767, 0.163804, 0.061181, 0.112768, 0.110869, 0.121302, 0.106088, 0.121678, 0.114386]"
O=C1OC(/C=C/c2c(OC)cc(OC)cc2)(C)C=C1,"[-0.534933, 0.610663, -0.334738, 0.344198, -0.196438, -0.104216, -0.0484, 0.239685, -0.198269, -0.130697, -0.369231, 0.291193, -0.208856, -0.132315, -0.282559, -0.084778, -0.414457, -0.095656, -0.271663, 0.125902, 0.100849, 0.098621, 0.10008, 0.109989, 0.139933, 0.108897, 0.097137, 0.098025, 0.121241, 0.111273, 0.134782, 0.128199, 0.132103, 0.145278, 0.169153]"
CCCN[C@@H]1CCc2c(C(=O)OC)cccc2[C@@H]1C,"[-0.326087, -0.108773, 0.019321, -0.46627, 0.132806, -0.170141, -0.165758, 0.057327, -0.118688, 0.579389, -0.536053, -0.245117, -0.125698, -0.107506, -0.10427, -0.137189, 0.03641, -0.023008, -0.355744, 0.096458, 0.097168, 0.094994, 0.064297, 0.064366, 0.054918, 0.047015, 0.238326, 0.036057, 0.087968, 0.077953, 0.09051, 0.086961, 0.103431, 0.104957, 0.110217, 0.1113, 0.108778, 0.10775, 0.060973, 0.107806, 0.105826, 0.107019]"
CCOc1ccc2c(c1)OC1(C=C2)CCN(c2ncccn2)C1,"[-0.366452, 0.119446, -0.244861, 0.28516, -0.290968, -0.091862, -0.059065, 0.270054, -0.354502, -0.269925, 0.317541, -0.218555, -0.122889, -0.23587, -0.012705, -0.136022, 0.462493, -0.45719, 0.162494, -0.269933, 0.160761, -0.460251, -0.118629, 0.114503, 0.114829, 0.115633, 0.057551, 0.057279, 0.114991, 0.112788, 0.150893, 0.12665, 0.117489, 0.11284, 0.097425, 0.080543, 0.068059, 0.087018, 0.127791, 0.088164, 0.091692, 0.095589]"
FC(F)(F)c1ccc(C2OCCO2)c(Cl)c1,"[-0.250633, 0.764723, -0.248648, -0.256211, -0.11135, -0.082711, -0.100237, -0.038932, 0.339634, -0.329894, 0.040001, 0.036506, -0.32932, 0.136124, -0.086568, -0.149129, 0.119145, 0.120549, 0.025987, 0.067311, 0.063846, 0.064402, 0.068033, 0.137371]"
CN1C2CCC1CC(OC(=O)C(COCO)c1ccccc1)C2,"[-0.226125, -0.241039, 0.132589, -0.189828, -0.188408, 0.12848, -0.2513, 0.228621, -0.310628, 0.604363, -0.534942, -0.201518, 0.050292, -0.316896, 0.280562, -0.592794, 0.099744, -0.145283, -0.090187, -0.105302, -0.090872, -0.142134, -0.258965, 0.078464, 0.097368, 0.097324, 0.056459, 0.075208, 0.08346, 0.081498, 0.074757, 0.054331, 0.08983, 0.095984, 0.044863, 0.102673, 0.058479, 0.077922, 0.026988, 0.066244, 0.388499, 0.109936, 0.104434, 0.102617, 0.10186, 0.106015, 0.094059, 0.092297]"
CNC(=O)C(NC)c1cc(Br)cs1,"[-0.168, -0.357353, 0.488716, -0.576744, 0.006804, -0.397651, -0.179875, 0.0029, -0.215398, 0.101695, -0.110376, -0.248319, 0.109094, 0.090633, 0.103165, 0.112503, 0.301176, 0.098383, 0.246456, 0.075319, 0.094949, 0.102409, 0.146989, 0.172525]"
CCNC(=O)C(CC)n1c2ccccc2c2cnn(C)c(=O)c12,"[-0.361443, 0.082916, -0.419457, 0.507306, -0.531193, -0.019743, -0.112448, -0.329514, -0.048949, 0.139222, -0.162983, -0.089787, -0.127652, -0.122232, -0.025046, -0.053361, 0.003796, -0.273955, 0.100825, -0.244793, 0.387108, -0.553903, -0.014464, 0.109866, 0.106622, 0.112929, 0.059707, 0.079732, 0.289851, 0.104669, 0.090972, 0.079124, 0.104715, 0.096527, 0.112677, 0.116665, 0.107581, 0.104385, 0.113837, 0.110754, 0.119928, 0.119049, 0.130161]"
Cc1nn(C)c2cnn(C(C)C(=O)NC(C)c3ccncc3)c12,"[-0.384297, 0.189365, -0.372229, 0.128806, -0.232892, -0.006226, -0.08758, -0.318622, 0.120516, 0.027548, -0.370306, 0.516115, -0.545373, -0.446802, 0.169014, -0.394691, 0.092772, -0.197165, 0.103679, -0.353232, 0.105241, -0.194594, -0.051868, 0.132895, 0.117502, 0.131391, 0.117325, 0.128699, 0.107932, 0.130726, 0.087797, 0.127129, 0.131387, 0.125422, 0.310842, 0.05637, 0.122136, 0.125058, 0.12435, 0.123331, 0.089981, 0.087503, 0.125046]"
N#CC1CCCN1S(=O)(=O)c1cccc(Cl)c1,"[-0.441278, 0.277786, 0.109746, -0.171473, -0.139278, -0.009732, -0.327373, 1.084121, -0.541357, -0.545769, -0.087535, -0.094202, -0.054133, -0.130224, 0.16544, -0.118578, -0.15198, 0.091796, 0.113801, 0.101275, 0.104047, 0.094614, 0.093268, 0.059813, 0.12423, 0.121078, 0.13383, 0.138069]"
C=Cc1cc(OC)c(OCc2ccn(C(C)C)n2)c(OC)c1,"[-0.324203, -0.064132, 0.142656, -0.313769, 0.18294, -0.186175, -0.132712, 0.011762, -0.230882, 0.020367, 0.159153, -0.28306, -0.093597, 0.144473, 0.188448, -0.392822, -0.396526, -0.396496, 0.179027, -0.185961, -0.125435, -0.319011, 0.136338, 0.131331, 0.101974, 0.114934, 0.099233, 0.108543, 0.097392, 0.071946, 0.077346, 0.143857, 0.129933, 0.06683, 0.114727, 0.117824, 0.122184, 0.123072, 0.119188, 0.1163, 0.108642, 0.09527, 0.0971, 0.121993]"
CCOC(=O)C(NC(C)=O)C(F)(F)c1ccccc1,"[-0.359645, 0.126629, -0.278603, 0.572825, -0.508397, -0.125406, -0.422462, 0.644679, -0.477958, -0.592939, 0.476503, -0.210131, -0.221227, -0.078797, -0.105261, -0.08323, -0.086686, -0.085211, -0.103532, 0.116805, 0.111309, 0.118386, 0.073241, 0.065752, 0.115909, 0.311615, 0.15669, 0.150226, 0.150622, 0.115797, 0.108611, 0.106479, 0.109573, 0.107832]"
Cc1cc(=O)n(C(=O)CSc2nnc(N)n2C)o1,"[-0.420647, 0.393322, -0.451892, 0.508439, -0.496575, -0.111778, 0.5301, -0.471913, -0.287219, -0.035675, 0.128935, -0.266463, -0.372005, 0.437969, -0.675495, -0.082213, -0.209466, -0.147814, 0.159615, 0.157224, 0.155704, 0.201387, 0.140937, 0.167856, 0.348038, 0.332509, 0.12219, 0.125327, 0.119606]"
COCC(c1ccccn1)N(C)c1ncnc2oc(C)nc12,"[-0.126616, -0.258297, 0.015152, 0.008358, 0.212372, -0.180005, -0.036073, -0.156778, 0.090857, -0.361152, -0.098682, -0.2156, 0.303509, -0.456922, 0.275237, -0.485667, 0.361063, -0.242069, 0.466718, -0.443215, -0.436816, -0.051168, 0.080218, 0.099027, 0.079349, 0.063641, 0.074011, 0.084695, 0.124279, 0.114264, 0.119303, 0.087354, 0.108617, 0.110589, 0.116579, 0.081881, 0.15742, 0.157525, 0.157042]"
O=C1c2c3c(ccc2[C@]2(C)c4c1occ4C(=O)C[C@H]2O)C(=O)CC3,"[-0.447046, 0.372034, -0.134689, 0.117205, -0.104383, -0.048689, -0.15247, 0.072472, 0.079606, -0.37024, -0.037693, 0.035031, -0.102455, 0.101745, -0.166096, 0.496715, -0.48599, -0.341194, 0.226964, -0.533448, 0.462499, -0.494221, -0.261045, -0.166706, 0.112461, 0.11896, 0.125497, 0.122358, 0.131215, 0.134507, 0.134323, 0.130976, 0.041164, 0.38036, 0.120801, 0.12061, 0.104386, 0.104476]"
O=C(O)c1c[nH]c(SCc2ccccc2)nc1=O,"[-0.534329, 0.67639, -0.588158, -0.29533, 0.162656, -0.292838, 0.368917, -0.100888, -0.163896, 0.095544, -0.134853, -0.091279, -0.104352, -0.096624, -0.15494, -0.488083, 0.572359, -0.510992, 0.430094, 0.127414, 0.331625, 0.124802, 0.137255, 0.107869, 0.107324, 0.103886, 0.104798, 0.10563]"
Cc1ccc(S(=O)(=O)N2CCN(C(C)(C)C#N)CC2)s1,"[-0.368013, 0.122005, -0.200519, -0.079074, -0.220638, 1.123563, -0.557081, -0.562727, -0.320642, -0.020876, -0.03092, -0.267156, 0.273807, -0.421841, -0.404838, 0.261327, -0.446798, -0.051319, -0.038417, 0.085848, 0.134001, 0.140285, 0.132309, 0.141531, 0.14194, 0.076648, 0.082285, 0.083152, 0.060105, 0.138959, 0.130938, 0.127842, 0.131902, 0.136338, 0.132072, 0.090518, 0.075618, 0.066821, 0.101045]"
COC(=O)C1=C(O)C(C(C)=O)C(=O)CC1c1ccccc1,"[-0.120814, -0.26003, 0.617373, -0.534893, -0.290074, 0.303034, -0.485512, -0.312404, 0.575545, -0.475471, -0.460923, 0.518727, -0.44797, -0.290431, 0.019398, 0.066844, -0.147196, -0.095386, -0.109821, -0.088116, -0.139003, 0.106381, 0.101241, 0.103599, 0.380596, 0.158801, 0.15169, 0.169776, 0.143409, 0.124668, 0.122445, 0.072714, 0.106892, 0.10321, 0.102243, 0.10438, 0.105078]"
Cc1ncn(Cc2cccc(Br)c2)c1C(=O)O,"[-0.400726, 0.235677, -0.44415, 0.11701, 0.030716, -0.084314, 0.097185, -0.159512, -0.063468, -0.147952, 0.126065, -0.134101, -0.188159, -0.192692, 0.631927, -0.517895, -0.527024, 0.149999, 0.132307, 0.13154, 0.119883, 0.116535, 0.100786, 0.111222, 0.110753, 0.124626, 0.127455, 0.396309]"
O=C(O)C1Nc2ccccc2N=C1c1ccccc1,"[-0.526431, 0.639809, -0.544521, -0.019713, -0.380045, 0.177007, -0.215189, -0.078229, -0.141517, -0.142834, 0.109192, -0.364725, 0.212239, 0.024636, -0.10512, -0.094859, -0.092642, -0.093812, -0.128275, 0.428556, 0.080443, 0.286104, 0.119419, 0.104251, 0.104877, 0.117266, 0.106299, 0.108086, 0.102724, 0.10568, 0.101325]"
Cc1nn(C)c2nc(C(C)(C)C)c3c(c12)CNCC3,"[-0.380495, 0.213143, -0.372216, 0.121782, -0.235152, 0.218186, -0.405519, 0.177659, 0.215321, -0.379625, -0.381494, -0.381115, -0.054151, 0.075645, -0.199088, -0.00631, -0.439202, 0.014245, -0.177433, 0.12345, 0.130551, 0.122415, 0.128548, 0.114192, 0.116401, 0.10604, 0.101465, 0.10531, 0.11092, 0.106353, 0.110326, 0.105601, 0.112213, 0.112508, 0.064688, 0.073236, 0.255112, 0.037892, 0.067478, 0.087022, 0.0841]"
COc1nnc(Cl)cc1I,"[-0.119952, -0.20216, 0.337277, -0.22763, -0.207771, 0.240322, -0.099185, -0.148321, -0.034165, -0.017689, 0.104972, 0.113631, 0.104452, 0.15622]"
O=C1CC(C2CCNCC2)CC1c1cccs1,"[-0.488505, 0.501586, -0.307337, 0.016817, 0.009942, -0.195237, 0.013294, -0.449689, 0.014932, -0.195208, -0.189889, -0.114586, 0.023026, -0.190979, -0.111975, -0.202099, 0.050517, 0.12591, 0.125844, 0.044314, 0.050647, 0.075637, 0.079195, 0.059114, 0.05889, 0.237603, 0.060962, 0.059774, 0.07409, 0.075184, 0.083001, 0.084175, 0.114573, 0.13172, 0.122806, 0.151951]"
Cc1nc(C)c(-c2coc(N)c2C(=O)c2ccccn2)s1,"[-0.393402, 0.263082, -0.429649, 0.223894, -0.384154, -0.089552, 0.01264, -0.05594, -0.190495, 0.479029, -0.636845, -0.31951, 0.403402, -0.500138, 0.145658, -0.155615, -0.028154, -0.143501, 0.10063, -0.365755, -0.011868, 0.143094, 0.135315, 0.138944, 0.121614, 0.128934, 0.130131, 0.133184, 0.360695, 0.350991, 0.121224, 0.112018, 0.116982, 0.083119]"
CC(C)CCN1CCC2(CC1)OCCc1c2cnn1C,"[-0.365004, 0.128766, -0.363172, -0.18589, -0.024292, -0.234837, -0.025138, -0.234485, 0.297539, -0.252826, -0.018505, -0.317909, 0.079139, -0.220574, 0.079942, -0.168772, -0.055883, -0.364321, 0.167612, -0.242035, 0.097394, 0.102423, 0.099991, 0.039393, 0.102088, 0.100929, 0.097326, 0.073845, 0.072368, 0.038318, 0.065194, 0.067016, 0.062155, 0.09508, 0.088002, 0.090825, 0.091714, 0.066514, 0.065118, 0.071646, 0.049274, 0.098822, 0.102152, 0.119358, 0.117431, 0.111102, 0.135169]"
O=C(O)C1CNCc2ccc3c(c21)CCS3(=O)=O,"[-0.548382, 0.666667, -0.560868, -0.168448, -0.000433, -0.421139, -0.020353, 0.066778, -0.148288, -0.069325, -0.155962, 0.055382, 0.002848, -0.146509, -0.292072, 1.110646, -0.59743, -0.601763, 0.425609, 0.110855, 0.056411, 0.086459, 0.256684, 0.084094, 0.05887, 0.121666, 0.120773, 0.102133, 0.110188, 0.145627, 0.149279]"
NC(=O)C12NC(Cc3ccccc31)c1ccccc12,"[-0.67897, 0.586791, -0.55946, 0.069463, -0.488597, 0.121898, -0.212502, 0.080917, -0.146639, -0.102389, -0.101977, -0.148595, 0.003935, 0.016348, -0.140974, -0.100256, -0.100837, -0.13848, -0.007241, 0.354316, 0.340322, 0.25983, 0.074262, 0.095017, 0.097854, 0.108371, 0.103965, 0.102671, 0.095265, 0.110953, 0.102607, 0.101523, 0.10061]"
Cl[C@@H]1[C@@H](Cl)Cc2c(=O)cc(O)c(=O)[nH]c2C1,"[-0.177347, 0.092254, 0.084022, -0.187037, -0.182442, -0.159898, 0.487147, -0.465227, -0.376299, 0.2351, -0.44722, 0.500782, -0.525802, -0.386521, 0.199667, -0.245064, 0.098533, 0.100246, 0.112372, 0.10618, 0.170261, 0.40791, 0.31772, 0.123144, 0.117519]"
Cc1ncsc1C(=O)N(C)C(c1ccccc1)C(F)(F)F,"[-0.383082, 0.258309, -0.356154, 0.014909, 0.094677, -0.209327, 0.503414, -0.530598, -0.13524, -0.222139, -0.10715, 0.06126, -0.130767, -0.090047, -0.092705, -0.08503, -0.141821, 0.725169, -0.240875, -0.237095, -0.245244, 0.132847, 0.126183, 0.139434, 0.144197, 0.110749, 0.118013, 0.104122, 0.122659, 0.115946, 0.10869, 0.1078, 0.107578, 0.111317]"
COc1ccc2oc(C)c(C(=O)Nc3nnc4ccccn34)c2c1,"[-0.133354, -0.211796, 0.249937, -0.233605, -0.163587, 0.164832, -0.199081, 0.319982, -0.422811, -0.27161, 0.577387, -0.511088, -0.461942, 0.358389, -0.321674, -0.316873, 0.255028, -0.176569, -0.064678, -0.160984, 0.027531, -0.055029, 0.020401, -0.245111, 0.095761, 0.108479, 0.095742, 0.119414, 0.136673, 0.156714, 0.148595, 0.145566, 0.314265, 0.143555, 0.118985, 0.132206, 0.121993, 0.138358]"
N#Cc1ccccc1-n1sc2ccccc2c1=O,"[-0.437054, 0.278849, -0.033474, -0.085879, -0.098862, -0.049812, -0.15463, 0.182185, -0.222056, 0.104032, 0.030401, -0.130162, -0.058189, -0.105512, -0.068333, -0.090503, 0.48372, -0.516514, 0.124968, 0.119132, 0.118263, 0.141252, 0.126405, 0.112172, 0.109819, 0.119783]"
O=C1NC(=O)C(CN2C(=O)CCC2)(CC=C)C(=O)N1,"[-0.568371, 0.71941, -0.507145, 0.558509, -0.488146, -0.121652, -0.051317, -0.151778, 0.516433, -0.566625, -0.258582, -0.127292, -0.034862, -0.158692, -0.01878, -0.338558, 0.5682, -0.486896, -0.513957, 0.354442, 0.100557, 0.094521, 0.116797, 0.114593, 0.082367, 0.079913, 0.076018, 0.068017, 0.099973, 0.109447, 0.098915, 0.136526, 0.131845, 0.36617]"
O=C([C@H]1[C@@H](C)[C@H](O[C@@H]2OC[C@@H](C(=O)C)[C@H]2C)OC1)C,"[-0.485351, 0.539449, -0.164667, -0.018515, -0.361105, 0.325133, -0.38897, 0.331215, -0.341364, 0.059109, -0.167123, 0.545479, -0.487078, -0.482707, -0.022335, -0.361491, -0.340588, 0.058169, -0.479562, 0.094116, 0.077183, 0.116071, 0.118336, 0.110549, 0.037507, 0.036603, 0.05946, 0.064403, 0.094498, 0.143887, 0.141142, 0.158362, 0.078327, 0.116509, 0.118524, 0.110107, 0.064371, 0.060661, 0.140892, 0.142944, 0.15785]"
Cc1c(C(C)C)c2ccccc2n1CC(=O)N1CCN(C)CC1,"[-0.379296, 0.153493, -0.12631, 0.130893, -0.365068, -0.362815, -0.035845, -0.138439, -0.137304, -0.114705, -0.191772, 0.119617, -0.099677, -0.141154, 0.469605, -0.550658, -0.161288, -0.048142, -0.044897, -0.186342, -0.232084, -0.054686, -0.046239, 0.121951, 0.132003, 0.122693, 0.049894, 0.101979, 0.099875, 0.101649, 0.101653, 0.105121, 0.099342, 0.099804, 0.095616, 0.098472, 0.109727, 0.120856, 0.09691, 0.075826, 0.083352, 0.074539, 0.056676, 0.09973, 0.074102, 0.102281, 0.063202, 0.090712, 0.09473, 0.070419]"
O=C(O[C@@H]1[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)CCC(=O)[C@]2(C)C1)/C(=C/C)C,"[-0.543206, 0.556864, -0.286202, 0.186883, -0.135755, -0.020873, -0.260652, 0.566821, -0.505754, -0.30494, 0.154746, -0.122097, 0.135629, -0.38531, -0.155931, -0.24976, 0.453821, -0.462847, 0.067022, -0.381109, -0.252789, -0.057356, -0.009796, -0.330507, -0.344515, 0.057558, 0.107111, 0.150379, 0.148397, 0.058739, 0.091264, 0.139103, 0.136446, 0.092654, 0.094325, 0.118902, 0.110128, 0.110327, 0.123647, 0.129992, 0.098663, 0.106994, 0.097784, 0.123089, 0.125191, 0.113574, 0.116555, 0.121379, 0.115412]"
CC(C)CNC(=O)C(C)S(=O)c1cccs1,"[-0.362855, 0.095979, -0.361947, -0.022364, -0.430406, 0.536954, -0.560424, -0.158642, -0.32986, 0.532136, -0.542804, -0.144644, -0.108585, -0.111282, -0.170794, 0.09677, 0.103543, 0.109547, 0.105255, 0.049066, 0.108645, 0.095441, 0.107615, 0.087351, 0.050808, 0.313746, 0.102196, 0.117198, 0.126884, 0.12958, 0.141693, 0.136312, 0.157887]"
Cc1ncc2c(c1CNC(=O)c1ncc(F)cc1F)CCNC2,"[-0.404658, 0.260623, -0.401964, 0.03909, -0.016688, 0.07053, -0.092841, 0.00888, -0.39418, 0.500584, -0.547825, -0.026032, -0.260119, -0.061885, 0.296959, -0.138633, -0.302783, 0.291949, -0.120867, -0.190945, 0.020357, -0.432115, -0.008395, 0.128386, 0.12567, 0.125259, 0.085214, 0.078269, 0.097479, 0.283469, 0.128911, 0.184587, 0.097184, 0.096351, 0.038638, 0.071128, 0.247644, 0.050623, 0.072146]"
COC(=O)c1ccc(Oc2cccc(NC(=O)[C@H](N)CS)c2)cc1,"[-0.116418, -0.253366, 0.562028, -0.540688, -0.101079, -0.059737, -0.218976, 0.286632, -0.246243, 0.276679, -0.244014, -0.04831, -0.22639, 0.27503, -0.416625, 0.521261, -0.50139, 0.07789, -0.69103, -0.164834, -0.250607, -0.319935, -0.212388, -0.062326, 0.099286, 0.10135, 0.108029, 0.113665, 0.133642, 0.130688, 0.112833, 0.131481, 0.297895, 0.076283, 0.302505, 0.293472, 0.113606, 0.110322, 0.138219, 0.151825, 0.141123, 0.118609]"
COC(CC(C)N1CC23C=CC(O2)C(C(=O)O)C3C1=O)OC,"[-0.120796, -0.307929, 0.357091, -0.309921, 0.194312, -0.391287, -0.191004, -0.096727, 0.277151, -0.192607, -0.162843, 0.189652, -0.352374, -0.206242, 0.662167, -0.522032, -0.539987, -0.208955, 0.492206, -0.559839, -0.307174, -0.120935, 0.102073, 0.0867, 0.075944, 0.035831, 0.096479, 0.110383, 0.060665, 0.127615, 0.111216, 0.116594, 0.107664, 0.095382, 0.142665, 0.139489, 0.087983, 0.126479, 0.410658, 0.120518, 0.077128, 0.104754, 0.081851]"
Cc1ccc(C(C)n2ccnc2-c2coc(C)n2)cn1,"[-0.406525, 0.316423, -0.196005, -0.078362, -0.012042, 0.123599, -0.385953, -0.024558, -0.133147, -0.037365, -0.445467, 0.217001, 0.062478, -0.02432, -0.191007, 0.462734, -0.441792, -0.452564, 0.049282, -0.39219, 0.127832, 0.127026, 0.125863, 0.121639, 0.110885, 0.076226, 0.125844, 0.115733, 0.125451, 0.129456, 0.119526, 0.138972, 0.155729, 0.151725, 0.154134, 0.083737]"
NN=C(Cc1ccc(O)c(Br)c1)C(=O)NCCS,"[-0.463143, -0.15973, 0.054439, -0.217001, 0.095571, -0.144256, -0.20215, 0.276578, -0.478279, -0.026557, -0.097937, -0.165176, 0.504594, -0.561397, -0.400167, 0.019975, -0.135323, -0.256751, 0.266727, 0.301634, 0.109658, 0.116892, 0.113055, 0.138621, 0.381217, 0.124668, 0.302455, 0.072992, 0.076646, 0.106689, 0.10237, 0.143088]"
O=C1OC2C(O)CC3=C(C(=O)CC(c4ccccc4)O3)C2C1,"[-0.523777, 0.641019, -0.328161, 0.075723, 0.216437, -0.576001, -0.266891, 0.297956, -0.261089, 0.464696, -0.487333, -0.332569, 0.178948, 0.035455, -0.145086, -0.092055, -0.104901, -0.093817, -0.13509, -0.246484, 0.001274, -0.326527, 0.06752, 0.045548, 0.39105, 0.127485, 0.138863, 0.129714, 0.135677, 0.061628, 0.110078, 0.10526, 0.105773, 0.107677, 0.110134, 0.078033, 0.14865, 0.145186]"
CC1=c2cc(C)cc(S(=O)(=O)N3CCOCC3)c2=NC(=O)C1,"[-0.400311, 0.257601, -0.087467, -0.156908, 0.141995, -0.377169, -0.05716, -0.174123, 1.119236, -0.558968, -0.557922, -0.313558, -0.060305, 0.034869, -0.29909, 0.029283, -0.058834, 0.301131, -0.494278, 0.610294, -0.531066, -0.355182, 0.141963, 0.135087, 0.14161, 0.113871, 0.12633, 0.125774, 0.126338, 0.122594, 0.082503, 0.094957, 0.074872, 0.059822, 0.060017, 0.077847, 0.09499, 0.082629, 0.163627, 0.163099]"
CC1CN(C(=O)Cn2nc(C(F)(F)F)n(C)c2=O)CC(C)O1,"[-0.405463, 0.225724, -0.101996, -0.143064, 0.481197, -0.533161, -0.169558, -0.028999, -0.285958, 0.048983, 0.738042, -0.235794, -0.235748, -0.222381, -0.116721, -0.209696, 0.538378, -0.531173, -0.104947, 0.230551, -0.393883, -0.332625, 0.114682, 0.120006, 0.119771, 0.042893, 0.079192, 0.108925, 0.127503, 0.135356, 0.13426, 0.12145, 0.120647, 0.081316, 0.086066, 0.032882, 0.122148, 0.119445, 0.121749]"
CCC1(CC)CC(NC(C)=O)c2cc(C(C)N)cc(C)c2O1,"[-0.314068, -0.163033, 0.290718, -0.163365, -0.313601, -0.296628, 0.157877, -0.448531, 0.636631, -0.476411, -0.624735, -0.078026, -0.195069, 0.019588, 0.220633, -0.378751, -0.710152, -0.2004, 0.060562, -0.354245, 0.162355, -0.261015, 0.099584, 0.101373, 0.103292, 0.082911, 0.080411, 0.07665, 0.085437, 0.101195, 0.098626, 0.100658, 0.104259, 0.105568, 0.05321, 0.303483, 0.15309, 0.144967, 0.146802, 0.108163, 0.041581, 0.110391, 0.113663, 0.109676, 0.280859, 0.276178, 0.098932, 0.116342, 0.115224, 0.117138]"
CS(=O)(=O)c1cccc2sc(N3CCCCC3C(=O)O)nc12,"[-0.517388, 1.169528, -0.60137, -0.620641, -0.181797, -0.083464, -0.110411, -0.103123, -0.015787, -0.039844, 0.283721, -0.144065, -0.008972, -0.154162, -0.120052, -0.163641, -0.002997, 0.616854, -0.521545, -0.548979, -0.447713, 0.198247, 0.165032, 0.177393, 0.186496, 0.123897, 0.117491, 0.123193, 0.097103, 0.072917, 0.089527, 0.087405, 0.075221, 0.078755, 0.097896, 0.101617, 0.094144, 0.429514]"
Cc1nn(C)c(C(=O)NC2CCCCC2C)c1Br,"[-0.377756, 0.201116, -0.366907, 0.222333, -0.250128, -0.075977, 0.524247, -0.559844, -0.436049, 0.144092, -0.179078, -0.115765, -0.12076, -0.154041, 0.028575, -0.361553, -0.110149, -0.057211, 0.138631, 0.127083, 0.125424, 0.117568, 0.133958, 0.12872, 0.283347, 0.065242, 0.082336, 0.080566, 0.069253, 0.064575, 0.062592, 0.064994, 0.073191, 0.061367, 0.047976, 0.104791, 0.109098, 0.104143]"
O=C(COC(F)(F)F)c1ccc(Br)cc1,"[-0.426778, 0.4308, -0.047348, -0.378538, 0.957029, -0.270041, -0.252129, -0.270226, -0.059697, -0.077972, -0.137206, 0.132967, -0.115883, -0.138487, -0.06078, 0.108389, 0.108406, 0.113175, 0.129867, 0.131689, 0.122763]"
CCOC(=O)C(CC(C)(C)C)C(O)C(F)(F)F,"[-0.361713, 0.124453, -0.288708, 0.596489, -0.542182, -0.154356, -0.207185, 0.270746, -0.388235, -0.388967, -0.383814, 0.046426, -0.515969, 0.719685, -0.255605, -0.234438, -0.253312, 0.116097, 0.116001, 0.117676, 0.062568, 0.06961, 0.104957, 0.089577, 0.081871, 0.099416, 0.110733, 0.109515, 0.110343, 0.108475, 0.107017, 0.111047, 0.109697, 0.104191, 0.093504, 0.39439]"
CN(C)CC=C[C@@H]1NCCc2c1ccc(F)c2O,"[-0.221248, -0.149274, -0.224429, -0.036177, -0.131572, -0.171777, 0.132227, -0.454625, 0.017747, -0.167279, -0.023327, 0.010769, -0.147441, -0.217562, 0.147927, -0.152441, 0.145497, -0.4632, 0.096007, 0.071193, 0.097861, 0.073056, 0.097406, 0.096838, 0.070715, 0.068595, 0.097103, 0.103716, 0.05636, 0.246993, 0.039774, 0.070606, 0.089876, 0.092532, 0.099167, 0.140039, 0.39835]"
O=C1NC2(CCc3ccccc32)C(=O)N1CCOc1ccccc1,"[-0.578589, 0.638245, -0.505923, 0.138884, -0.177313, -0.160345, 0.081335, -0.153882, -0.091414, -0.105976, -0.124394, -0.024334, 0.463804, -0.490574, -0.247809, -0.027461, 0.034738, -0.245585, 0.265641, -0.220476, -0.07673, -0.142643, -0.066607, -0.246, 0.340427, 0.100544, 0.096301, 0.08993, 0.092845, 0.114212, 0.10519, 0.107578, 0.111034, 0.099209, 0.103233, 0.074806, 0.07272, 0.129602, 0.105205, 0.100452, 0.102986, 0.117135]"
NC(c1noc(C2CC2)n1)c1csc2ccccc12,"[-0.692178, 0.125995, 0.294437, -0.290614, -0.09977, 0.40985, -0.109153, -0.201692, -0.203487, -0.481447, -0.021479, -0.204707, 0.031339, 0.010846, -0.134414, -0.099899, -0.107356, -0.134158, 0.023074, 0.298282, 0.287887, 0.080925, 0.124338, 0.125335, 0.123191, 0.124881, 0.125356, 0.149165, 0.118896, 0.108546, 0.107018, 0.110994]"
O=C(N)c1c2nc3c(nc2n(-c2c(C)cccc2C)c1N)cccc3,"[-0.620523, 0.631048, -0.685988, -0.3858, 0.164961, -0.374383, 0.155752, 0.153864, -0.387892, 0.260887, -0.184658, 0.044145, 0.1017, -0.371156, -0.16941, -0.078171, -0.168861, 0.10761, -0.368969, 0.417089, -0.610464, -0.164697, -0.098521, -0.093453, -0.170399, 0.315223, 0.347026, 0.117351, 0.127551, 0.129025, 0.113518, 0.108842, 0.113977, 0.125832, 0.122792, 0.125224, 0.351623, 0.352014, 0.118586, 0.104554, 0.106327, 0.116824]"
COc1ccccc1C1=[O+]C(C)(C)c2ccccc21,"[-0.134705, -0.181141, 0.28457, -0.237821, 0.011373, -0.12753, -0.051952, -0.147212, 0.363993, -0.200068, 0.363278, -0.423048, -0.427704, 0.015147, -0.118341, -0.018515, -0.095418, -0.04276, -0.075236, 0.111409, 0.120976, 0.114026, 0.138643, 0.125436, 0.126471, 0.124472, 0.140677, 0.149621, 0.147886, 0.141783, 0.148489, 0.149715, 0.131599, 0.124795, 0.12647, 0.120617]"
Cc1ccncc1COCC12CCCC1CN(Cc1ccccn1)C2,"[-0.37866, 0.15343, -0.211037, 0.090393, -0.360206, 0.056008, -0.045642, 0.024116, -0.261765, -0.003188, 0.088376, -0.172728, -0.123756, -0.147142, -0.02903, -0.065636, -0.206523, -0.106668, 0.238988, -0.176164, -0.040819, -0.163917, 0.096375, -0.389444, -0.08581, 0.125835, 0.124942, 0.125547, 0.116702, 0.081645, 0.083721, 0.060482, 0.080215, 0.052628, 0.049596, 0.073787, 0.073881, 0.065389, 0.066337, 0.067134, 0.069774, 0.057963, 0.075982, 0.053376, 0.087364, 0.065344, 0.115382, 0.11058, 0.11601, 0.081289, 0.05919, 0.08035]"
O=C(O)c1noc2c1C(CO)Cc1nnsc1-2,"[-0.490882, 0.639091, -0.513732, -0.014625, -0.206494, -0.02256, 0.177156, -0.058494, 0.005223, 0.084342, -0.537743, -0.20965, 0.171768, -0.13779, -0.176628, 0.191831, -0.126699, 0.411344, 0.093849, 0.049706, 0.054344, 0.377021, 0.114416, 0.125204]"
Cc1n[nH]c2nc(C(F)(F)F)nc(C(F)(F)F)c12,"[-0.400817, 0.243439, -0.254096, -0.171763, 0.348216, -0.380178, 0.213604, 0.714855, -0.236298, -0.23601, -0.230569, -0.343248, 0.104929, 0.735605, -0.230566, -0.237204, -0.236889, -0.16318, 0.142827, 0.139575, 0.140031, 0.337738]"
S1C2=NC(C)C(C(=O)NNc3ccc(O)cc3)N2N=C1C,"[-0.035493, 0.254072, -0.474815, 0.207372, -0.384435, -0.074291, 0.49529, -0.529029, -0.316143, -0.311044, 0.146602, -0.151658, -0.214568, 0.320999, -0.51332, -0.245294, -0.134743, -0.011802, -0.284386, 0.229983, -0.393542, 0.063424, 0.113634, 0.122165, 0.126969, 0.093814, 0.288888, 0.25986, 0.119791, 0.132726, 0.40844, 0.128295, 0.121302, 0.146215, 0.143027, 0.151696]"
O=C(O)CCc1nc(COc2ccccc2)n2ccccc12,"[-0.531565, 0.697181, -0.574957, -0.303711, -0.144761, 0.111799, -0.459066, 0.194828, -0.008383, -0.25467, 0.258376, -0.228045, -0.064269, -0.143977, -0.073755, -0.220808, -0.0154, 0.004337, -0.156496, -0.095533, -0.147498, 0.05134, 0.421041, 0.127878, 0.126882, 0.101474, 0.094125, 0.097612, 0.098263, 0.117191, 0.100728, 0.10358, 0.102821, 0.129227, 0.112959, 0.127174, 0.113371, 0.130706]"
Clc1c(C(=NOC(=O)C(C)(C)C)N)c(Cl)ccc1,"[-0.097094, 0.14565, -0.131847, 0.388478, -0.330237, -0.168204, 0.539968, -0.507423, 0.147535, -0.374435, -0.373245, -0.374908, -0.649587, 0.134281, -0.059721, -0.167657, -0.037996, -0.16419, 0.113757, 0.114888, 0.115209, 0.10027, 0.111313, 0.120975, 0.111053, 0.112926, 0.109229, 0.346821, 0.337554, 0.136289, 0.118479, 0.131869]"
CCC1(CC)C(NC(=O)NC2C=CC(CO)C2)C(C)C1OC,"[-0.323395, -0.121428, 0.02582, -0.113712, -0.327653, 0.095247, -0.490952, 0.671459, -0.620715, -0.506448, 0.191956, -0.185227, -0.13406, -0.003283, 0.093422, -0.561435, -0.212597, -0.045083, -0.346079, 0.10372, -0.22865, -0.135745, 0.098883, 0.099502, 0.101494, 0.061304, 0.073032, 0.070916, 0.072089, 0.091839, 0.100193, 0.097195, 0.07203, 0.287004, 0.2912, 0.065542, 0.118122, 0.108747, 0.055031, 0.036884, 0.066728, 0.373273, 0.089328, 0.085788, 0.061146, 0.108955, 0.096435, 0.106208, 0.031217, 0.09779, 0.080158, 0.076807]"
NC(=O)n1c(O)c(C(=O)c2cccs2)c2sc(Cl)cc12,"[-0.709492, 0.730549, -0.575022, -0.208189, 0.424654, -0.440476, -0.293575, 0.450663, -0.500045, -0.098245, -0.115827, -0.115273, -0.170845, 0.096668, -0.076975, 0.06252, 0.049998, -0.065783, -0.271439, 0.108986, 0.34595, 0.380706, 0.413993, 0.135378, 0.127609, 0.156334, 0.157178]"
CC1=NC(=O)C(NC(=O)C(C)(C)C)(C(F)(F)F)C1C#N,"[-0.429719, 0.419188, -0.448096, 0.530091, -0.42168, -0.04682, -0.431243, 0.519443, -0.492098, 0.15588, -0.375944, -0.374008, -0.38598, 0.717188, -0.221856, -0.226198, -0.221543, -0.154269, 0.29067, -0.41909, 0.158126, 0.161575, 0.16498, 0.302161, 0.119559, 0.116873, 0.112815, 0.121825, 0.12089, 0.117092, 0.114773, 0.128828, 0.113374, 0.163214]"
Cn1cccc1C(=O)N1CCC2(CCCN2S(C)(=O)=O)CC1,"[-0.227464, 0.073211, -0.086433, -0.217134, -0.205956, -0.034026, 0.443497, -0.574588, -0.174271, -0.000421, -0.243115, 0.261874, -0.20028, -0.13567, 0.007008, -0.38228, 1.215501, -0.530797, -0.593037, -0.580272, -0.236405, -0.011323, 0.118173, 0.118265, 0.113701, 0.118537, 0.127501, 0.127748, 0.088298, 0.056929, 0.092959, 0.113969, 0.09166, 0.094447, 0.077132, 0.0912, 0.06089, 0.065681, 0.180038, 0.189408, 0.178449, 0.102194, 0.088707, 0.058856, 0.077639]"
COC(=O)C(O)(CC(=O)c1ccccc1)C(F)(F)F,"[-0.12106, -0.22546, 0.535351, -0.492534, 0.061628, -0.518978, -0.327897, 0.467436, -0.44222, -0.027065, -0.121363, -0.090338, -0.087309, -0.09213, -0.102784, 0.723293, -0.239614, -0.24945, -0.212876, 0.108757, 0.120045, 0.111879, 0.396315, 0.127473, 0.14529, 0.115597, 0.106174, 0.108064, 0.11036, 0.113416]"
S1C(NC(=O)C)=NN(C(=O)C)C1(CC(=O)OCC)C,"[-0.093771, 0.305142, -0.426718, 0.648844, -0.519722, -0.488643, -0.348205, -0.143987, 0.590359, -0.502295, -0.485022, 0.280637, -0.375168, 0.621061, -0.535716, -0.274853, 0.120822, -0.366585, -0.429372, 0.334217, 0.157878, 0.157663, 0.155948, 0.151927, 0.15086, 0.157354, 0.142441, 0.142147, 0.068554, 0.066754, 0.119981, 0.117398, 0.11714, 0.12575, 0.127293, 0.129887]"
COc1ccc(Cc2nc(CNC(C)=O)n(C(C)(C)C)n2)cc1,"[-0.131399, -0.22088, 0.254006, -0.243315, -0.121316, 0.085432, -0.237189, 0.33542, -0.514145, 0.254064, -0.035703, -0.414384, 0.635103, -0.473761, -0.616129, 0.037458, 0.343819, -0.415718, -0.40775, -0.415978, -0.357659, -0.130927, -0.213218, 0.094304, 0.094906, 0.108334, 0.118256, 0.107427, 0.116889, 0.110109, 0.078539, 0.084743, 0.296536, 0.152515, 0.144571, 0.147216, 0.129433, 0.129226, 0.114865, 0.118771, 0.126696, 0.124069, 0.113326, 0.127611, 0.131041, 0.108851, 0.125937]"
O=C(OCc1ccccc1)[C@H]1[C@H]2[C@@H](N(C(=O)CO)C(=O)[C@H]2C)CC1,"[-0.520419, 0.596561, -0.29704, 0.026706, 0.05495, -0.140937, -0.085391, -0.094185, -0.09122, -0.136183, -0.140157, -0.056771, 0.091686, -0.270788, 0.516436, -0.500268, -0.020138, -0.525525, 0.533398, -0.475373, -0.087154, -0.342479, -0.188644, -0.134225, 0.087596, 0.081842, 0.11051, 0.105774, 0.10657, 0.106523, 0.108679, 0.102145, 0.079744, 0.060617, 0.085734, 0.0958, 0.368189, 0.079828, 0.121705, 0.11638, 0.111166, 0.094847, 0.08434, 0.087426, 0.091747]"
S1(=O)(=O)NC(NCCSCc2nc[nH]c2C)=NCC1,"[1.253986, -0.582668, -0.597632, -0.604467, 0.531943, -0.449766, 0.041898, -0.17436, -0.143791, -0.176861, 0.092721, -0.463776, 0.139856, -0.305229, 0.152591, -0.384235, -0.541251, 0.06976, -0.355631, 0.354702, 0.284957, 0.061999, 0.072485, 0.107075, 0.099019, 0.103316, 0.121755, 0.103613, 0.318419, 0.123288, 0.127684, 0.130664, 0.072915, 0.087254, 0.157392, 0.170374]"
S1C2(c3ncccc3)N(C(=O)c3c2nccc3)CC1,"[-0.139579, 0.095006, 0.18855, -0.339296, 0.092971, -0.157773, -0.029522, -0.172636, -0.220367, 0.494253, -0.51449, -0.122752, 0.171647, -0.322988, 0.106135, -0.148014, -0.021426, 0.002886, -0.150047, 0.08721, 0.120097, 0.112037, 0.115429, 0.096829, 0.128187, 0.129207, 0.101411, 0.074452, 0.116532, 0.10605]"
CC(=O)Nc1c(Br)cc(C(N)=O)cc1Br,"[-0.480941, 0.644871, -0.574923, -0.480103, 0.140429, 0.053264, -0.072816, -0.156587, -0.000273, 0.60215, -0.701916, -0.566167, -0.141543, 0.05087, -0.069673, 0.148936, 0.149212, 0.158958, 0.323092, 0.129903, 0.341486, 0.365077, 0.136693]"
Clc1c(N2C(=O)C(N(C)C)=NN(c3ccccc3)C2)cccc1,"[-0.08234, 0.081426, 0.116443, -0.235746, 0.440311, -0.486788, 0.133625, -0.063039, -0.22728, -0.236697, -0.296086, -0.054952, 0.165824, -0.182684, -0.078452, -0.134731, -0.079936, -0.204883, 0.053377, -0.143426, -0.094688, -0.073367, -0.150994, 0.109423, 0.094699, 0.111632, 0.110273, 0.116776, 0.091323, 0.119592, 0.105323, 0.102033, 0.104371, 0.115106, 0.071604, 0.096288, 0.132932, 0.110867, 0.113408, 0.129431]"
N#Cc1ccc(NC(=O)NCS(=O)(=O)O)cc1,"[-0.461243, 0.276191, 0.01655, -0.085944, -0.203429, 0.273569, -0.443049, 0.68447, -0.574651, -0.455923, -0.166986, 1.284194, -0.564231, -0.594989, -0.621771, -0.192335, -0.079018, 0.128208, 0.132418, 0.312897, 0.318595, 0.138928, 0.134481, 0.476048, 0.141757, 0.125263]"
CC1=Cc2ccccc2C(C#N)N1S(=O)(=O)c1ccccc1,"[-0.4091, 0.258891, -0.291566, 0.088294, -0.137087, -0.09213, -0.103101, -0.127866, -0.011752, 0.07833, 0.27609, -0.433114, -0.333062, 1.10966, -0.549385, -0.538675, -0.11248, -0.067065, -0.080784, -0.06139, -0.084806, -0.078547, 0.12335, 0.138111, 0.141067, 0.139007, 0.110859, 0.10711, 0.108194, 0.115063, 0.125865, 0.116388, 0.116328, 0.114593, 0.119114, 0.125594]"
Clc1nccnc1Sc1ncnc2[nH]cnc12,"[-0.073685, 0.218371, -0.297577, 0.070122, 0.048649, -0.269319, 0.110751, -0.018757, 0.183512, -0.402867, 0.266211, -0.443517, 0.324097, -0.314642, 0.212336, -0.406575, 0.020959, 0.112826, 0.110387, 0.089347, 0.340079, 0.119292]"
O=c1n(COCC)c(Cc2cc(N=[N+]=[N-])ccc2)c(CC)c(=O)[nH]1,"[-0.587889, 0.64332, -0.243785, 0.155185, -0.301947, 0.118997, -0.381701, 0.21575, -0.243628, 0.129836, -0.232537, 0.208146, -0.286588, 0.401948, -0.230907, -0.205468, -0.05334, -0.169034, -0.193266, -0.082667, -0.323932, 0.547497, -0.545757, -0.48227, 0.083095, 0.068839, 0.066973, 0.045243, 0.120246, 0.115984, 0.113174, 0.120101, 0.124882, 0.13581, 0.121367, 0.109164, 0.103367, 0.087274, 0.074384, 0.105823, 0.095929, 0.107423, 0.344958]"
CCCc1nc(C)c2c(Cl)nc3ccc(OC)nc3n12,"[-0.3254, -0.059194, -0.211174, 0.327864, -0.468536, 0.234476, -0.388374, -0.081736, 0.273054, -0.089546, -0.405745, 0.096503, -0.064782, -0.277397, 0.409966, -0.210018, -0.135911, -0.445857, 0.276171, -0.076313, 0.099448, 0.099503, 0.09879, 0.06854, 0.067674, 0.104969, 0.104619, 0.136989, 0.124802, 0.124695, 0.13497, 0.135251, 0.102287, 0.102524, 0.116886]"
CC1=CC(c2ccccc2)N2N=C(N3C(=O)CCC3=O)NC2=N1,"[-0.395049, 0.296878, -0.35734, 0.115977, 0.046306, -0.141544, -0.096355, -0.105278, -0.096691, -0.133374, -0.049702, -0.378524, 0.449477, -0.297604, 0.586583, -0.507779, -0.264192, -0.260287, 0.585983, -0.496407, -0.422505, 0.460421, -0.60903, 0.125345, 0.124655, 0.123322, 0.130663, 0.072786, 0.110038, 0.107808, 0.104478, 0.106481, 0.107381, 0.150414, 0.151495, 0.149316, 0.147615, 0.358241]"
COC(=O)c1sc(C(=O)O)cc1-c1ccccc1,"[-0.126015, -0.224948, 0.588442, -0.54594, -0.16655, 0.138234, -0.156421, 0.663416, -0.547298, -0.538823, -0.121612, 0.070936, 0.06954, -0.14043, -0.09233, -0.108779, -0.091849, -0.139098, 0.118193, 0.108565, 0.109963, 0.425856, 0.148042, 0.114608, 0.110154, 0.109214, 0.108277, 0.116655]"
CC(C)(C)OC(=O)CNC1(CN2CCCC2)CCC(O)CC1,"[-0.442488, 0.449271, -0.426736, -0.436327, -0.344829, 0.613873, -0.522764, -0.141745, -0.439615, 0.231572, -0.120097, -0.182081, -0.027704, -0.146104, -0.142499, -0.035987, -0.181027, -0.193626, 0.256215, -0.610535, -0.166926, -0.192614, 0.125404, 0.127465, 0.118898, 0.122218, 0.121047, 0.124267, 0.126583, 0.122129, 0.125126, 0.104919, 0.087944, 0.239806, 0.050773, 0.07495, 0.049337, 0.067726, 0.070076, 0.0673, 0.068573, 0.068188, 0.072681, 0.049168, 0.076606, 0.079244, 0.079406, 0.073253, 0.015133, 0.379614, 0.078098, 0.079714, 0.074774, 0.082355]"
O=C(OC)N1C(C(=O)OCC)c2n(C)c3c(cccc3)c2CC1,"[-0.603156, 0.653808, -0.273398, -0.117552, -0.235104, -0.033844, 0.55666, -0.513902, -0.283656, 0.125703, -0.365323, 0.046292, -0.027173, -0.213515, 0.107051, -0.03766, -0.128879, -0.135473, -0.108629, -0.193668, -0.070179, -0.151802, -0.001691, 0.102193, 0.108433, 0.101998, 0.104031, 0.070652, 0.068929, 0.118605, 0.115361, 0.118102, 0.105729, 0.108837, 0.124836, 0.104506, 0.100818, 0.101423, 0.112853, 0.088451, 0.102563, 0.082979, 0.06379]"
NC(c1ccc(Br)c(Br)c1)C(F)(F)F,"[-0.664922, -0.019393, 0.061683, -0.122128, -0.112869, 0.063525, -0.098761, 0.07672, -0.091528, -0.168529, 0.729391, -0.23604, -0.25742, -0.256608, 0.30504, 0.294849, 0.11099, 0.121713, 0.13533, 0.128958]"
NC1=CC(=O)c2ccc(-c3cc(C(=O)O)ccc3N)nc2C1=O,"[-0.58168, 0.2421, -0.385637, 0.430296, -0.490061, -0.078, -0.034312, -0.165157, 0.2445, -0.105631, -0.081653, -0.137412, 0.639613, -0.544844, -0.555502, -0.085108, -0.222304, 0.297829, -0.637235, -0.342593, 0.111196, 0.348938, -0.394749, 0.33566, 0.356573, 0.148557, 0.125272, 0.13193, 0.120929, 0.408287, 0.109584, 0.127417, 0.336894, 0.326303]"
COc1cc(C)c(C(F)(F)CCC(=O)O)cc1OC,"[-0.130443, -0.191531, 0.170889, -0.29281, 0.150542, -0.369572, -0.144546, 0.539774, -0.249931, -0.226758, -0.270902, -0.258528, 0.70777, -0.580457, -0.542895, -0.243691, 0.154073, -0.196589, -0.130298, 0.09998, 0.096419, 0.111657, 0.120067, 0.110796, 0.121004, 0.117024, 0.121261, 0.11623, 0.124767, 0.121746, 0.421169, 0.116381, 0.110518, 0.097471, 0.099413]"
O=C(OCc1nccs1)c1ccc2c(c1)S(=O)(=O)N=C2O,"[-0.501414, 0.576016, -0.270047, 0.014351, 0.149741, -0.325877, 0.027204, -0.219056, 0.059414, -0.028888, -0.074698, -0.072895, -0.031773, -0.115623, -0.06583, 1.183308, -0.540249, -0.540162, -0.603909, 0.507581, -0.450541, 0.102361, 0.112324, 0.124434, 0.16742, 0.131731, 0.132409, 0.123551, 0.429117]"
Cc1nc(Br)c(Oc2ccccc2)n1C,"[-0.413844, 0.342208, -0.482343, 0.03828, -0.077137, 0.174917, -0.230811, 0.258047, -0.228749, -0.060578, -0.135272, -0.070047, -0.209875, -0.062269, -0.205277, 0.132674, 0.132613, 0.154333, 0.124682, 0.107642, 0.105909, 0.107205, 0.133758, 0.116796, 0.130019, 0.117114]"
O=C([C@@H]1[C@]2(C)[C@H]([C@@H]3[C@H]4O[C@@]45[C@@](C)([C@H]3CC2)CC[C@@H](O)C5)CC1)C,"[-0.489969, 0.536795, -0.161208, 0.149788, -0.387127, -0.035511, -0.077567, 0.041144, -0.33594, 0.187972, 0.082936, -0.366873, -0.045864, -0.148804, -0.185827, -0.159941, -0.204721, 0.276073, -0.589883, -0.263338, -0.16083, -0.141419, -0.47503, 0.081929, 0.114435, 0.111731, 0.120745, 0.058013, 0.071284, 0.086161, 0.109902, 0.106732, 0.108696, 0.050983, 0.075315, 0.076564, 0.071756, 0.072981, 0.079637, 0.072854, 0.072142, 0.084234, 0.02006, 0.373872, 0.103939, 0.107792, 0.077036, 0.072584, 0.073288, 0.073215, 0.137164, 0.142695, 0.147401]"
CCC(C)(C)N(C)Cc1nnc2n(C)c(=O)c3cc(C)ccc3n12,"[-0.318959, -0.151646, 0.28742, -0.401849, -0.407447, -0.202919, -0.225184, -0.101772, 0.247104, -0.275158, -0.369027, 0.33521, -0.114948, -0.202912, 0.476507, -0.530475, -0.126145, -0.136584, 0.152395, -0.374804, -0.111844, -0.172566, 0.185095, -0.140995, 0.102328, 0.103672, 0.091463, 0.077033, 0.080353, 0.118406, 0.115224, 0.109699, 0.112709, 0.106581, 0.119629, 0.103848, 0.103949, 0.074008, 0.077728, 0.088252, 0.121437, 0.119296, 0.131223, 0.123719, 0.121767, 0.122138, 0.124396, 0.121336, 0.111307]"
CC(NS(=O)(=O)N1CCOCC1)C(C)(C)c1ccccc1,"[-0.394113, 0.181336, -0.562765, 1.234427, -0.585254, -0.570505, -0.310649, -0.052292, 0.038682, -0.294749, 0.042218, -0.057889, 0.129258, -0.385166, -0.377913, 0.062749, -0.142156, -0.093429, -0.11849, -0.093308, -0.152731, 0.116838, 0.117189, 0.119621, 0.054771, 0.317973, 0.094854, 0.072593, 0.057919, 0.080775, 0.05888, 0.080118, 0.095143, 0.071492, 0.114623, 0.098386, 0.102695, 0.106816, 0.117384, 0.11309, 0.099338, 0.101942, 0.103859, 0.101348, 0.10509]"
S=C(N(c1ccccc1)CC)Nc1cnccc1,"[-0.559091, 0.386629, -0.180174, 0.179003, -0.164456, -0.078822, -0.104428, -0.082521, -0.172865, 0.032443, -0.354983, -0.387714, 0.176997, -0.001559, -0.333637, 0.082898, -0.138365, -0.110349, 0.119395, 0.104072, 0.104658, 0.106304, 0.126855, 0.088811, 0.072565, 0.111915, 0.119861, 0.113628, 0.29574, 0.103601, 0.088087, 0.123861, 0.13164]"
O=C(OC=C)N1c2c(c(C)ccc2)C(=O)C[C@@H]1C=C,"[-0.568535, 0.662745, -0.252001, 0.143274, -0.41947, -0.244427, 0.194629, -0.198434, 0.188351, -0.377027, -0.188572, -0.039543, -0.193718, 0.472115, -0.465534, -0.318835, 0.137189, -0.085716, -0.308499, 0.103977, 0.160648, 0.1574, 0.127439, 0.111368, 0.127794, 0.114234, 0.108531, 0.12598, 0.130985, 0.134729, 0.084436, 0.099814, 0.133799, 0.140875]"
CC(C(=O)C1=c2ccccc2=NC1)N1CCCC(C(F)(F)F)C1,"[-0.368875, 0.040533, 0.400836, -0.440633, -0.072359, 0.004203, -0.12082, -0.084741, -0.059514, -0.163485, 0.235193, -0.394558, -0.055248, -0.2095, -0.019842, -0.141879, -0.128024, -0.19195, 0.749175, -0.249808, -0.26094, -0.255283, -0.045805, 0.120229, 0.127369, 0.115201, 0.039908, 0.104926, 0.11397, 0.11367, 0.126037, 0.139734, 0.128707, 0.06186, 0.05236, 0.088405, 0.075619, 0.084978, 0.09154, 0.116009, 0.061341, 0.071462]"
O=C(OC)c1c(C#Cc2c(C(O)=C)cccc2)cccc1,"[-0.509736, 0.572989, -0.258646, -0.122449, -0.097174, 0.131702, -0.126505, -0.09428, 0.097556, -0.009831, 0.338193, -0.505792, -0.542947, -0.11753, -0.088322, -0.094954, -0.119985, -0.126409, -0.076508, -0.092437, -0.095565, 0.100948, 0.102971, 0.10924, 0.398617, 0.159697, 0.162158, 0.113478, 0.106341, 0.109957, 0.120079, 0.116317, 0.112864, 0.10929, 0.116673]"
CN1CCN(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)CC1,"[-0.230069, -0.189518, -0.040204, -0.07603, -0.051681, -0.359828, 0.55907, -0.571312, -0.245338, -0.091994, 0.087903, -0.139041, -0.132848, 0.05436, 0.229728, -0.382172, -0.383526, -0.383482, -0.146895, -0.144054, -0.083113, -0.05673, 0.101866, 0.074289, 0.097121, 0.056362, 0.073235, 0.067911, 0.085706, 0.269989, 0.139606, 0.104457, 0.109192, 0.101401, 0.105625, 0.109524, 0.109333, 0.109443, 0.106117, 0.109366, 0.107877, 0.106785, 0.111125, 0.105401, 0.10674, 0.092502, 0.072294, 0.056214, 0.087293]"
COc1c(Br)cccc1C1(N)CCC1,"[-0.124002, -0.217973, 0.158101, 0.003565, -0.104139, -0.136268, -0.09334, -0.12713, -0.042713, 0.301535, -0.751346, -0.229446, -0.124249, -0.207814, 0.090256, 0.097597, 0.090148, 0.122382, 0.110206, 0.109282, 0.294322, 0.291147, 0.081777, 0.087275, 0.073469, 0.072242, 0.082577, 0.092539]"
CC(C)Cn1c(CN)c(-c2ccccc2)c2ccccc2c1=O,"[-0.357787, 0.100908, -0.365949, -0.064899, -0.119542, 0.125199, 0.004566, -0.655418, -0.13164, 0.085858, -0.146248, -0.09624, -0.106661, -0.095574, -0.130733, 0.072521, -0.138098, -0.074029, -0.107041, -0.089881, -0.088452, 0.454144, -0.565213, 0.105653, 0.106578, 0.102655, 0.06004, 0.100888, 0.110108, 0.103229, 0.077553, 0.08696, 0.08266, 0.049567, 0.285715, 0.273466, 0.109689, 0.102771, 0.100851, 0.104673, 0.102542, 0.10088, 0.10702, 0.10581, 0.110901]"
P(=O)(Oc1occc1C(O)Cc1ccccc1)(N(C)C)N(C)C,"[1.22424, -0.745375, -0.413248, 0.366302, -0.192539, 0.007481, -0.227133, -0.190352, 0.273274, -0.55767, -0.260755, 0.111226, -0.166522, -0.095582, -0.111229, -0.091127, -0.14092, -0.355385, -0.184919, -0.189361, -0.330689, -0.185192, -0.193986, 0.119213, 0.140021, 0.048666, 0.363479, 0.100813, 0.096559, 0.105616, 0.103053, 0.103143, 0.10234, 0.104793, 0.102664, 0.11842, 0.094109, 0.090695, 0.108166, 0.111108, 0.104331, 0.122536, 0.097642, 0.103425, 0.099859, 0.108811]"
NC(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1,"[-0.662127, 0.562848, -0.570569, 0.180044, -0.456427, 0.263889, -0.075625, -0.126488, -0.112226, -0.180069, 0.112524, 0.086966, 0.150746, -0.165291, -0.071829, -0.103574, -0.077349, -0.157077, -0.290345, 0.337614, 0.35469, 0.133517, 0.132519, 0.157185, 0.116709, 0.108982, 0.109863, 0.114135, 0.126766]"
COC(=O)C1=C(C(=O)NC2CCCCC2)CCC1,"[-0.122207, -0.243084, 0.578743, -0.521081, -0.091406, -0.019402, 0.514701, -0.580266, -0.437556, 0.176164, -0.185517, -0.120765, -0.12724, -0.118679, -0.184739, -0.146999, -0.109407, -0.143514, 0.11274, 0.102782, 0.106369, 0.279937, 0.058908, 0.077747, 0.080742, 0.069658, 0.066178, 0.063952, 0.066059, 0.066051, 0.06878, 0.079991, 0.08116, 0.090025, 0.091771, 0.075438, 0.072772, 0.085596, 0.085598]"
O=C1OCC/C1=C\C[C@@H]1C(=O)CC[C@@H]2[C@@](CO)(C)[C@H](O)CC[C@@]12C,"[-0.545732, 0.563085, -0.294281, 0.074749, -0.194249, -0.083152, -0.055365, -0.146325, -0.147603, 0.482442, -0.464882, -0.257818, -0.142786, -0.070141, 0.056777, 0.068398, -0.509326, -0.380424, 0.213686, -0.596285, -0.202413, -0.177014, 0.141127, -0.384366, 0.071624, 0.073358, 0.102941, 0.109999, 0.102103, 0.088253, 0.091989, 0.088562, 0.11754, 0.104872, 0.075399, 0.088522, 0.05926, 0.055874, 0.049838, 0.378639, 0.105627, 0.114011, 0.110619, 0.03723, 0.354149, 0.078192, 0.09147, 0.078968, 0.079883, 0.12046, 0.113692, 0.108826]"
CC1(C(=O)O)CN(Cc2ccccc2)CC1C(=O)O,"[-0.380498, 0.040995, 0.644521, -0.558574, -0.535416, -0.082907, -0.202795, -0.072773, 0.083625, -0.153215, -0.092318, -0.1114, -0.097543, -0.135096, -0.047995, -0.187773, 0.677684, -0.560689, -0.540031, 0.124974, 0.126631, 0.123633, 0.421977, 0.087602, 0.080451, 0.082274, 0.055574, 0.103739, 0.101881, 0.102264, 0.103337, 0.101704, 0.08645, 0.072162, 0.119209, 0.418336]"
O=C(O)COC1(c2ccc(Br)cc2F)CCC1,"[-0.568543, 0.672338, -0.525423, -0.083512, -0.294877, 0.288162, -0.124627, -0.082392, -0.169879, 0.143003, -0.127482, -0.275836, 0.290616, -0.13706, -0.221314, -0.111379, -0.242717, 0.423272, 0.103655, 0.09725, 0.117247, 0.13071, 0.158964, 0.105848, 0.091031, 0.073451, 0.076845, 0.10507, 0.087579]"
CS(=O)(=O)N1CC(F)C(OCc2nc3ccccc3o2)C1,"[-0.525429, 1.228173, -0.591697, -0.590625, -0.325917, -0.092347, 0.19194, -0.202642, 0.117889, -0.267758, -0.052451, 0.386222, -0.45268, 0.12692, -0.150198, -0.113162, -0.092929, -0.187106, 0.179891, -0.223935, -0.065508, 0.183769, 0.184521, 0.181387, 0.089354, 0.08605, 0.0506, 0.055271, 0.120891, 0.095704, 0.129582, 0.109999, 0.111553, 0.136492, 0.077714, 0.090462]"
O=S1(=O)NC(CC2=Cc3ccccc3OC2)C(O)c2ccccc21,"[-0.582851, 1.175816, -0.597228, -0.562182, 0.112907, -0.207003, 0.050578, -0.182836, -0.015697, -0.121388, -0.13595, -0.075083, -0.219104, 0.223103, -0.254454, 0.021557, 0.145565, -0.535018, 0.054936, -0.110506, -0.072839, -0.089947, -0.078076, -0.152062, 0.316921, 0.07186, 0.112433, 0.093736, 0.124799, 0.112864, 0.103522, 0.105802, 0.130382, 0.071513, 0.081951, 0.054607, 0.356386, 0.1174, 0.113591, 0.117269, 0.12273]"
N=C(N)C1(c2cc(Br)ccc2F)CCC1,"[-0.758371, 0.503997, -0.698021, 0.042945, -0.041937, -0.159519, 0.098646, -0.137876, -0.114322, -0.206529, 0.240855, -0.152154, -0.182207, -0.125238, -0.16365, 0.303537, 0.320387, 0.335967, 0.127709, 0.126155, 0.143528, 0.085499, 0.08611, 0.077934, 0.075866, 0.083644, 0.087046]"
NC1CCCCC1n1ncc2c1C(C(=O)O)CCC2,"[-0.708652, 0.171801, -0.174924, -0.124802, -0.112436, -0.17854, 0.032535, 0.086899, -0.295964, -0.089402, -0.050122, 0.037726, -0.151069, 0.666223, -0.549187, -0.550012, -0.13067, -0.121494, -0.133818, 0.265796, 0.269982, 0.04336, 0.075036, 0.082908, 0.06198, 0.072728, 0.072341, 0.066511, 0.080366, 0.083777, 0.058532, 0.125132, 0.105317, 0.421243, 0.08689, 0.087607, 0.075401, 0.077652, 0.078757, 0.084591]"
CCC1CCCN(C(=O)C2CCCCCC2N)C1,"[-0.329368, -0.10586, 0.007767, -0.158666, -0.146205, -0.015466, -0.168323, 0.477712, -0.568549, -0.136636, -0.138244, -0.121718, -0.123205, -0.105263, -0.200421, 0.200363, -0.724987, -0.053512, 0.101403, 0.099112, 0.10058, 0.069091, 0.069339, 0.058121, 0.07149, 0.07045, 0.083193, 0.076188, 0.080095, 0.062979, 0.078338, 0.066677, 0.075784, 0.065379, 0.060317, 0.07155, 0.059542, 0.056613, 0.062619, 0.079724, 0.062998, 0.041929, 0.28947, 0.265185, 0.070078, 0.062337]"
IC1=COC(c2ccc(OC)cc2)CC1=O,"[-0.073775, -0.226122, 0.152833, -0.196445, 0.182138, -0.004559, -0.108784, -0.213241, 0.262546, -0.215885, -0.12911, -0.240841, -0.114492, -0.32102, 0.485667, -0.474822, 0.115781, 0.065396, 0.110169, 0.133758, 0.10949, 0.095353, 0.096209, 0.121978, 0.114138, 0.139326, 0.134313]"
O=C1C=C(/C=C/c2ncccc2)OC1(c1ccccc1)C,"[-0.474409, 0.399529, -0.425474, 0.337346, -0.172571, -0.085353, 0.236605, -0.371009, 0.101236, -0.144848, -0.036992, -0.170766, -0.266534, 0.199993, 0.029235, -0.138572, -0.096533, -0.105111, -0.096499, -0.133945, -0.397258, 0.177824, 0.132637, 0.124868, 0.087511, 0.122406, 0.11681, 0.12168, 0.106812, 0.103762, 0.10244, 0.106554, 0.112683, 0.130571, 0.129356, 0.136018]"
FC(F)(F)C1Cc2sc(Br)cc2CN1,"[-0.253665, 0.733349, -0.249922, -0.245495, -0.029328, -0.181083, -0.007198, 0.040072, 0.007629, -0.061958, -0.216796, 0.026837, 0.003942, -0.421344, 0.081152, 0.108548, 0.111675, 0.147928, 0.086772, 0.062199, 0.256683]"
COc1cc(C2CC(C(=O)O)C2)ccc1Br,"[-0.123908, -0.202918, 0.224214, -0.290256, 0.10349, 0.005679, -0.170678, -0.114333, 0.675283, -0.560557, -0.560855, -0.17769, -0.172358, -0.115945, -0.008634, -0.129877, 0.112983, 0.097709, 0.097314, 0.119849, 0.066293, 0.09383, 0.093429, 0.099167, 0.417415, 0.094934, 0.092052, 0.110752, 0.123615]"
S(=O)(=O)(/C=C/CNC(=O)C(NC(=O)C)Cc1ccccc1)C,"[1.191654, -0.618816, -0.612485, -0.336921, 0.002382, 0.031218, -0.420784, 0.513717, -0.542045, 0.047734, -0.447526, 0.633271, -0.599877, -0.479424, -0.224348, 0.10504, -0.148291, -0.086822, -0.109358, -0.091069, -0.158872, -0.526396, 0.166258, 0.119413, 0.106288, 0.094852, 0.302084, 0.076757, 0.300762, 0.1534, 0.14898, 0.130407, 0.09669, 0.109533, 0.111155, 0.105674, 0.104614, 0.103288, 0.107849, 0.176809, 0.177403, 0.185804]"
CCCCc1cc(N)c2c(c1)N(C)C(=O)CC(C)O2,"[-0.326956, -0.076877, -0.118083, -0.171445, 0.1355, -0.299267, 0.221608, -0.638858, 0.037418, 0.096838, -0.290483, -0.13842, -0.19955, 0.531604, -0.571501, -0.344025, 0.278286, -0.414092, -0.294148, 0.096965, 0.093803, 0.097617, 0.062656, 0.062622, 0.068237, 0.069026, 0.080603, 0.081571, 0.123242, 0.321239, 0.306398, 0.119721, 0.110998, 0.118139, 0.102058, 0.136323, 0.119583, 0.047962, 0.127397, 0.118329, 0.117957]"
Cc1ccc2cc(C3N4CC5(C)CN3CC(C)(C4)C5)c(=O)[nH]c2c1,"[-0.382269, 0.192783, -0.197189, -0.118963, -0.018107, -0.09753, -0.119412, 0.177625, -0.280275, -0.090369, 0.144335, -0.381512, -0.087908, -0.254536, -0.082737, 0.14051, -0.382575, -0.078331, -0.226634, 0.529161, -0.616674, -0.387452, 0.221321, -0.284267, 0.122959, 0.125145, 0.126335, 0.118948, 0.122108, 0.120507, 0.063372, 0.077351, 0.077522, 0.109271, 0.106962, 0.108908, 0.07242, 0.075308, 0.076213, 0.070182, 0.107924, 0.109483, 0.109445, 0.067279, 0.077614, 0.080176, 0.079602, 0.340068, 0.135901]"
CC(C)C1Oc2ccc(N)nc2N(CC(C)(C)N)C1=O,"[-0.36045, 0.0865, -0.368763, 0.048986, -0.233392, 0.071973, -0.126984, -0.291369, 0.4412, -0.686356, -0.458445, 0.231672, -0.153651, -0.092612, 0.376062, -0.403213, -0.425231, -0.753368, 0.443735, -0.483871, 0.106251, 0.103935, 0.105718, 0.059768, 0.105453, 0.10175, 0.108231, 0.066453, 0.138606, 0.132087, 0.331521, 0.333177, 0.091207, 0.083335, 0.110475, 0.117076, 0.112473, 0.117913, 0.108531, 0.110963, 0.298018, 0.294633]"
CNCC[C@@]12CCCC[C@@H]1C=Cc1ccc(OC)cc12,"[-0.175703, -0.405718, 0.015614, -0.214562, 0.088954, -0.174487, -0.119108, -0.122727, -0.140645, -0.00794, -0.132545, -0.167224, 0.027427, -0.117558, -0.234654, 0.262694, -0.218617, -0.130017, -0.288772, 0.061416, 0.064811, 0.090269, 0.092141, 0.238404, 0.052043, 0.06217, 0.075588, 0.077218, 0.075763, 0.07693, 0.059581, 0.065422, 0.06866, 0.066455, 0.071125, 0.065139, 0.058709, 0.092894, 0.102923, 0.103112, 0.126106, 0.094928, 0.108711, 0.09517, 0.109899]"
COc1cccc2c1c(N1CCNCC1)c(C)n2C,"[-0.134599, -0.176802, 0.237511, -0.292398, -0.083036, -0.233468, 0.115201, -0.178221, -0.010291, -0.185461, -0.048412, -0.008465, -0.436491, -0.005825, -0.053574, 0.10908, -0.373207, -0.029772, -0.210114, 0.105012, 0.095124, 0.095964, 0.113105, 0.099887, 0.108791, 0.054491, 0.068268, 0.062934, 0.03308, 0.246867, 0.031963, 0.062919, 0.055132, 0.069234, 0.125361, 0.118871, 0.120254, 0.113396, 0.117462, 0.100229]"
CC(=O)NCc1ccc(C2CNCC2C(N)=O)cc1,"[-0.482324, 0.637677, -0.660944, -0.424377, -0.018844, 0.059261, -0.147393, -0.145394, 0.064439, -0.042031, -0.010829, -0.458433, -0.005913, -0.158412, 0.62212, -0.700881, -0.621834, -0.152777, -0.142, 0.152688, 0.158116, 0.147834, 0.308158, 0.095819, 0.083762, 0.114563, 0.113678, 0.069871, 0.063865, 0.076646, 0.245001, 0.062062, 0.083573, 0.096992, 0.35563, 0.342443, 0.111556, 0.106631]"
O=C(N/C(C(=O)NN)=C/Nc1nc(C)ccn1)c1ccccc1,"[-0.54506, 0.537452, -0.429114, -0.037184, 0.453678, -0.555004, -0.253066, -0.518227, 0.080822, -0.323615, 0.523485, -0.500509, 0.385211, -0.411544, -0.301032, 0.166512, -0.455403, -0.042434, -0.107211, -0.091866, -0.090815, -0.092333, -0.123046, 0.298121, 0.2711, 0.281024, 0.27678, 0.117184, 0.305955, 0.132159, 0.136, 0.137615, 0.134652, 0.09121, 0.113291, 0.108025, 0.106424, 0.109036, 0.111728]"
CCCN(C(=O)c1ccccc1)n1nnc2ccccc12,"[-0.316906, -0.103458, -0.053658, -0.135679, 0.475513, -0.486426, -0.03718, -0.109372, -0.091464, -0.085528, -0.08813, -0.10253, 0.112657, -0.093083, -0.244296, 0.105617, -0.126571, -0.109246, -0.076801, -0.156651, 0.061302, 0.100035, 0.102501, 0.107265, 0.070265, 0.071119, 0.095671, 0.074369, 0.113806, 0.111483, 0.107651, 0.110865, 0.119109, 0.128651, 0.110947, 0.112064, 0.126088]"
COC(=O)c1c[nH]nc1I,"[-0.124299, -0.26125, 0.598012, -0.532119, -0.21288, 0.00944, -0.070049, -0.286464, 0.120723, -0.021522, 0.109477, 0.102985, 0.104804, 0.142494, 0.320647]"
CCN1C(C(=O)OC)=C(c2ccccc2)c2ccccc2S1(=O)=O,"[-0.356654, 0.040805, -0.237928, 0.030297, 0.552423, -0.494103, -0.231249, -0.128969, -0.133698, 0.068249, -0.13249, -0.091765, -0.103875, -0.093832, -0.128109, 0.100305, -0.128394, -0.060583, -0.101986, -0.073536, -0.160863, 1.134115, -0.567665, -0.565178, 0.107737, 0.119397, 0.118503, 0.094424, 0.089379, 0.110539, 0.11762, 0.109901, 0.11516, 0.105105, 0.104065, 0.103134, 0.107837, 0.108301, 0.113117, 0.116636, 0.123826]"
OC(CCNCCC1=c2ccccc2=NC1)C(F)(F)Cl,"[-0.527241, 0.101939, -0.214383, 0.008887, -0.426121, 0.020441, -0.209091, 0.094885, -0.06779, -0.107554, -0.115413, -0.062015, -0.173088, 0.238122, -0.452596, -0.078642, 0.555306, -0.212267, -0.214776, -0.19041, 0.386754, 0.079546, 0.104488, 0.094746, 0.064368, 0.044658, 0.254902, 0.062178, 0.068716, 0.09726, 0.090715, 0.101754, 0.106561, 0.108466, 0.119716, 0.124292, 0.122687]"
O=C(NC12CC3CC(C1)CC(C2)C3)C1=COCCO1,"[-0.602788, 0.5317, -0.453788, 0.283372, -0.240839, 0.047721, -0.191883, 0.048531, -0.236109, -0.194244, 0.049078, -0.246516, -0.191117, 0.007769, -0.064261, -0.198619, 0.018961, 0.018217, -0.212177, 0.303839, 0.064193, 0.08748, 0.049725, 0.072841, 0.071704, 0.049267, 0.085941, 0.08582, 0.07143, 0.071096, 0.046851, 0.085129, 0.083646, 0.071119, 0.068378, 0.126613, 0.078357, 0.090502, 0.093389, 0.069671]"
CC(C)(C)CCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2,"[-0.383578, 0.267732, -0.387822, -0.386367, -0.226964, 0.042139, -0.542706, 1.17149, -0.55165, -0.588548, -0.232809, 0.130441, -0.028902, 0.036159, -0.083366, 0.677293, -0.534965, -0.532978, -0.190519, 0.016225, -0.421308, -0.015158, 0.101647, 0.10739, 0.109614, 0.107083, 0.106685, 0.104303, 0.106186, 0.100692, 0.108328, 0.085231, 0.080319, 0.076406, 0.067099, 0.314069, 0.422909, 0.102486, 0.09289, 0.071431, 0.073384, 0.246896, 0.086692, 0.094422]"
Fc1nccc(I)c1OC1CC1,"[-0.13798, 0.360135, -0.406982, 0.123399, -0.184601, 0.019099, -0.026796, 0.06372, -0.242806, 0.157699, -0.277148, -0.258219, 0.100089, 0.135172, 0.072741, 0.121924, 0.132758, 0.131244, 0.116553]"
COc1cc(Cl)c(C(C(=O)O)C2CC2)cc1Cl,"[-0.128595, -0.193675, 0.219864, -0.28435, 0.121463, -0.087545, 0.023217, -0.150842, 0.651672, -0.569372, -0.530492, -0.013579, -0.238959, -0.23297, -0.175371, 0.044887, -0.113101, 0.115658, 0.103664, 0.103408, 0.139617, 0.123097, 0.420368, 0.073287, 0.113592, 0.112472, 0.111846, 0.109686, 0.131052]"
COC(OC)C1OC(CO)C(n2cnc3c(N)ncnc23)C1O,"[-0.134064, -0.278673, 0.276687, -0.284092, -0.129563, 0.047766, -0.296836, 0.098435, 0.05999, -0.541575, 0.000543, -0.099353, 0.134753, -0.405142, -0.058201, 0.439102, -0.633887, -0.515683, 0.272764, -0.48568, 0.267932, 0.169263, -0.554655, 0.107649, 0.078093, 0.086081, 0.032063, 0.106508, 0.085798, 0.093816, 0.086127, 0.049332, 0.063064, 0.078382, 0.372762, 0.094135, 0.109176, 0.34705, 0.355236, 0.078281, 0.049866, 0.37675]"
CC(C)(C)Cn1cc(-c2nccc(Cl)n2)cn1,"[-0.389795, 0.250286, -0.385286, -0.388014, -0.121418, 0.191695, -0.079181, -0.135631, 0.415759, -0.41704, 0.171568, -0.276699, 0.347134, -0.117113, -0.435235, -0.013657, -0.319719, 0.107898, 0.10687, 0.114974, 0.109355, 0.107313, 0.114554, 0.108909, 0.10933, 0.112723, 0.10205, 0.093821, 0.133057, 0.09807, 0.154912, 0.12851]"
NC(CCC(=O)NNc1ccccc1O)C(=O)O,"[-0.700554, 0.068326, -0.164293, -0.24769, 0.547114, -0.552705, -0.335881, -0.247087, 0.08079, -0.180418, -0.121917, -0.098808, -0.245219, 0.236241, -0.484318, 0.652356, -0.549793, -0.553436, 0.293491, 0.283545, 0.077876, 0.092901, 0.090481, 0.108215, 0.112065, 0.282697, 0.265334, 0.122409, 0.107565, 0.104903, 0.128287, 0.401734, 0.425788]"
CC(C)c1cccc(OC2CC2)c1NS(C)(=O)=O,"[-0.359051, 0.092231, -0.357524, 0.045817, -0.18061, -0.061128, -0.240268, 0.182691, -0.244461, 0.167693, -0.264758, -0.270911, 0.055638, -0.540333, 1.25364, -0.53967, -0.614109, -0.580937, 0.105331, 0.109694, 0.098385, 0.053586, 0.100682, 0.102155, 0.106806, 0.106583, 0.105628, 0.117761, 0.067713, 0.119419, 0.1336, 0.131256, 0.123497, 0.321939, 0.181255, 0.187987, 0.182772]"
CC(O)C(=O)Nc1cc(F)c(OC(C)(C)C)c(F)c1,"[-0.407852, 0.174956, -0.556674, 0.496251, -0.506841, -0.41989, 0.298204, -0.3565, 0.23732, -0.128288, 0.005781, -0.286653, 0.434453, -0.427973, -0.430995, -0.437382, 0.234865, -0.126496, -0.342418, 0.12051, 0.127121, 0.124522, 0.066343, 0.376531, 0.318381, 0.154368, 0.117412, 0.117736, 0.124117, 0.118374, 0.123286, 0.11541, 0.121831, 0.140118, 0.118046, 0.162024]"
COc1cc(C2NC3(CCCC3)C(=O)N2C)cc(Cl)c1O,"[-0.123378, -0.189362, 0.173699, -0.261763, 0.030206, 0.207442, -0.515701, 0.166294, -0.183694, -0.108796, -0.122588, -0.184342, 0.443553, -0.547789, -0.161024, -0.197683, -0.213961, 0.034496, -0.104466, 0.135028, -0.455548, 0.09938, 0.099149, 0.093266, 0.134721, 0.046104, 0.267144, 0.084246, 0.079937, 0.06348, 0.066872, 0.067993, 0.068497, 0.085624, 0.084695, 0.104394, 0.10546, 0.1198, 0.120313, 0.3883]"
COC(=O)c1nc2n(n1)CCCN2C(=O)c1ccnc(Cl)c1,"[-0.127611, -0.239366, 0.569676, -0.488103, 0.185587, -0.476036, 0.365341, 0.065633, -0.339989, -0.036239, -0.179179, -0.026302, -0.225398, 0.500367, -0.468978, 0.029757, -0.171427, 0.131164, -0.36504, 0.311513, -0.121524, -0.218824, 0.114874, 0.109142, 0.107063, 0.09303, 0.106137, 0.116612, 0.100524, 0.097217, 0.09045, 0.139096, 0.099234, 0.151599]"
Cc1ccc(C)c2c(C)c(C(=O)N3CCC(O)C(C)C3)[nH]c12,"[-0.356094, 0.056805, -0.173355, -0.203781, 0.125157, -0.360968, -0.11041, 0.012952, -0.344525, -0.005528, 0.453259, -0.580302, -0.149767, -0.009116, -0.237306, 0.240065, -0.590739, -0.000326, -0.354852, -0.058629, -0.304134, 0.110079, 0.120829, 0.111209, 0.113733, 0.103232, 0.101576, 0.113475, 0.115076, 0.113813, 0.111067, 0.118479, 0.112872, 0.06807, 0.090191, 0.093854, 0.099115, 0.020738, 0.377615, 0.076357, 0.104042, 0.112451, 0.10767, 0.08132, 0.062714, 0.312016]"
N#CC(NC1CC1)c1ccccc1Br,"[-0.436636, 0.268393, 0.096342, -0.419232, 0.124378, -0.248477, -0.253399, 0.010993, -0.12875, -0.091199, -0.079648, -0.136129, 0.078119, -0.117675, 0.092676, 0.261705, 0.050462, 0.113471, 0.115203, 0.122497, 0.113068, 0.116244, 0.109877, 0.114958, 0.122759]"
Cc1cc(C)c(C)c(CC(CC(=O)O)N(C)C)c1C,"[-0.360398, 0.089959, -0.246074, 0.090568, -0.363784, 0.038069, -0.360009, -0.003182, -0.221326, 0.139004, -0.341933, 0.708709, -0.565279, -0.565147, -0.140034, -0.228706, -0.233918, 0.028405, -0.356664, 0.112234, 0.114619, 0.110787, 0.10104, 0.114567, 0.111109, 0.112357, 0.102418, 0.110743, 0.110343, 0.092999, 0.080532, 0.041139, 0.132807, 0.139657, 0.418096, 0.096786, 0.078876, 0.095323, 0.096788, 0.104216, 0.07567, 0.110796, 0.114683, 0.113152]"
Cc1ccc(NC(=O)c2cc3c(s2)CCN3S(C)(=O)=O)cn1,"[-0.404145, 0.298027, -0.18901, -0.151802, 0.196028, -0.402135, 0.542762, -0.519069, -0.134998, -0.207877, 0.138999, -0.068082, 0.09031, -0.143589, 0.012308, -0.323655, 1.23049, -0.525469, -0.589225, -0.573192, -0.00406, -0.376927, 0.124014, 0.124758, 0.124451, 0.124658, 0.124413, 0.300472, 0.147128, 0.102701, 0.101517, 0.074506, 0.089227, 0.185104, 0.190348, 0.18738, 0.103634]"
NC1=Nc2nc3ccccc3n2[C@H](C=Cc2ccco2)N1,"[-0.691745, 0.61666, -0.599483, 0.472585, -0.522357, 0.157199, -0.168268, -0.125262, -0.112319, -0.195124, 0.102661, -0.22215, 0.284667, -0.176123, -0.17421, 0.213764, -0.24042, -0.204172, 0.035656, -0.150804, -0.49888, 0.349584, 0.349, 0.121966, 0.102055, 0.102142, 0.113707, 0.070655, 0.125748, 0.125511, 0.154538, 0.143203, 0.11549, 0.324524]"
O=C(O)C[N+]1=C(c2ccccc2)CC(c2ccccc2)n2nnnc21,"[-0.511581, 0.66643, -0.499355, -0.191477, 0.013035, 0.327082, -0.043809, -0.11497, -0.07637, -0.065018, -0.069218, -0.095623, -0.285424, 0.094205, 0.018367, -0.140452, -0.072572, -0.077874, -0.077705, -0.130867, 0.032815, -0.09177, -0.032365, -0.285659, 0.283318, 0.444639, 0.162971, 0.174536, 0.127406, 0.125509, 0.122395, 0.122263, 0.12024, 0.187768, 0.173536, 0.115285, 0.083789, 0.115631, 0.115439, 0.117724, 0.117727]"
Cc1ncsc1C(=O)Nc1nc(-c2ccco2)n[nH]1,"[-0.398007, 0.276646, -0.350752, 0.026725, 0.110925, -0.245612, 0.578328, -0.516038, -0.439952, 0.477341, -0.528271, 0.253516, 0.134047, -0.20873, -0.200757, 0.032306, -0.132994, -0.313325, -0.199115, 0.134245, 0.139446, 0.145336, 0.14909, 0.33301, 0.151787, 0.146206, 0.11754, 0.327059]"
Cc1ccc(N)c2c(Br)cnc(N3CCNCC3)c12,"[-0.376066, 0.113123, -0.146278, -0.215897, 0.258457, -0.658867, -0.039647, 0.021502, -0.126178, 0.016874, -0.371105, 0.304841, -0.204767, -0.045652, -0.006735, -0.433296, -0.003465, -0.047633, -0.079797, 0.109738, 0.107561, 0.109159, 0.11293, 0.123473, 0.311209, 0.318792, 0.100327, 0.061637, 0.080147, 0.044082, 0.071355, 0.245703, 0.071648, 0.041486, 0.08172, 0.049618]"
CCNC(C)C(=O)c1ccc(Br)s1,"[-0.358317, 0.070402, -0.448618, 0.091937, -0.367623, 0.387774, -0.455613, -0.114349, -0.091708, -0.166063, 0.023216, -0.036392, 0.108551, 0.098267, 0.09941, 0.098749, 0.057971, 0.046439, 0.25088, 0.063722, 0.112808, 0.119967, 0.122541, 0.138681, 0.147369]"
CN(C)C(=O)c1c(OC2CC2)cncc1C(C)(C)C,"[-0.23116, -0.08558, -0.219378, 0.489054, -0.543556, -0.1424, 0.19059, -0.233052, 0.156507, -0.262413, -0.267871, -0.058738, -0.313504, 0.023888, 0.017614, 0.237397, -0.387081, -0.389819, -0.386287, 0.112484, 0.098963, 0.106076, 0.117137, 0.102895, 0.101352, 0.071093, 0.134647, 0.118054, 0.129839, 0.126357, 0.105201, 0.083161, 0.109746, 0.114557, 0.107265, 0.101993, 0.110234, 0.119496, 0.114294, 0.11409, 0.106856]"
CC1CC(NC2CC2)c2cccc(Br)c2S1(=O)=O,"[-0.34364, -0.069324, -0.211949, 0.111762, -0.448277, 0.128669, -0.266848, -0.275562, 0.059448, -0.143462, -0.042593, -0.143839, 0.119832, -0.092666, -0.177425, 1.063378, -0.603212, -0.585567, 0.125152, 0.122858, 0.130544, 0.113113, 0.10428, 0.104878, 0.0736, 0.259971, 0.075505, 0.110891, 0.120871, 0.111789, 0.116407, 0.10646, 0.114287, 0.13067]"
Cc1ccc(S(=O)(=O)c2ncccc2CN(C)C)cc1,"[-0.384633, 0.189762, -0.154241, -0.069553, -0.109163, 1.030968, -0.580973, -0.580435, 0.022819, -0.321837, 0.090299, -0.126834, -0.091632, 0.066224, -0.09403, -0.121855, -0.229486, -0.227977, -0.068266, -0.157952, 0.124787, 0.128267, 0.12254, 0.120404, 0.119737, 0.093009, 0.121274, 0.118551, 0.089148, 0.089863, 0.098661, 0.072621, 0.103934, 0.071701, 0.104259, 0.098271, 0.122509, 0.119258]"
N=C(N)c1cc(Cl)ccc1Sc1cc(F)ccc1F,"[-0.749708, 0.494888, -0.668167, -0.029657, -0.173414, 0.1594, -0.131438, -0.147339, -0.102874, 0.022748, -0.055461, -0.032422, -0.238757, 0.290898, -0.160589, -0.200034, -0.179585, 0.233663, -0.144376, 0.309704, 0.322509, 0.336539, 0.139553, 0.136488, 0.121121, 0.151833, 0.148227, 0.146251]"
CN(Cc1ccccc1)C12CC3CC(CC(C3)C1(C)C)C2,"[-0.225765, -0.198335, -0.075662, 0.092036, -0.139011, -0.100348, -0.11674, -0.093694, -0.157545, 0.171935, -0.239106, 0.053434, -0.19091, 0.048345, -0.194197, -0.006095, -0.192187, 0.142948, -0.385069, -0.382384, -0.231291, 0.075075, 0.090314, 0.096419, 0.073399, 0.054744, 0.106553, 0.102661, 0.101403, 0.099805, 0.102978, 0.083086, 0.078195, 0.042307, 0.070003, 0.067736, 0.044045, 0.070727, 0.072451, 0.050095, 0.070747, 0.073863, 0.103914, 0.102598, 0.107685, 0.105494, 0.108964, 0.102386, 0.080982, 0.081014]"
COc1ccc(OC)c2c1C1C=CC2(OC)C(O)C1,"[-0.128673, -0.214231, 0.185285, -0.224163, -0.225425, 0.200106, -0.187938, -0.135457, -0.132218, -0.053199, 0.019165, -0.116836, -0.21224, 0.219147, -0.285228, -0.120438, 0.187476, -0.569241, -0.204142, 0.106167, 0.092237, 0.092327, 0.117145, 0.11487, 0.091912, 0.105328, 0.094253, 0.080566, 0.112413, 0.123673, 0.074959, 0.099428, 0.092715, 0.039601, 0.372235, 0.101769, 0.086651]"
S1Cc2c(O)cc(O)c(C)c2C(=O)OCCC(=O)NCC1,"[-0.138984, -0.17305, -0.053671, 0.29755, -0.477375, -0.400345, 0.291202, -0.490547, 0.006844, -0.355395, -0.133961, 0.593822, -0.518162, -0.28302, 0.093706, -0.288469, 0.571806, -0.604666, -0.424798, 0.018324, -0.176278, 0.121269, 0.122906, 0.401717, 0.149259, 0.409064, 0.119575, 0.117632, 0.118284, 0.078571, 0.084182, 0.125961, 0.126368, 0.311581, 0.073688, 0.0734, 0.10534, 0.10667]"
Cc1ccc(C=CS(=O)(=O)N(C)CCc2ccccn2)cc1,"[-0.377141, 0.168368, -0.16377, -0.111042, 0.0731, -0.013512, -0.318959, 1.158561, -0.583764, -0.589043, -0.276282, -0.20987, 0.004454, -0.228524, 0.261419, -0.204636, -0.02938, -0.167075, 0.094104, -0.345353, -0.126853, -0.166347, 0.118921, 0.122066, 0.119245, 0.111666, 0.091056, 0.116195, 0.150238, 0.090004, 0.11371, 0.110537, 0.084025, 0.067419, 0.099412, 0.097402, 0.126517, 0.108907, 0.118259, 0.082184, 0.110866, 0.112913]"
O=S(=O)(N1CCOCC1)n1cnc2ccccc12,"[-0.527096, 1.188359, -0.532452, -0.313827, -0.056317, 0.046282, -0.290022, 0.046703, -0.062163, -0.252407, 0.182144, -0.406877, 0.147679, -0.151281, -0.10773, -0.095062, -0.179614, 0.115261, 0.089825, 0.076647, 0.058855, 0.091326, 0.087685, 0.059983, 0.103985, 0.078485, 0.125974, 0.126624, 0.108027, 0.110623, 0.130382]"
CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1ccco1)C2O,"[-0.36517, 0.086395, -0.365513, 0.012507, -0.077328, -0.25414, -0.079885, -0.009432, 0.084103, -0.370479, -0.356051, -0.076932, -0.25469, -0.083103, 0.126381, 0.161231, -0.236787, -0.204059, 0.010529, -0.146952, 0.1573, -0.553064, 0.102308, 0.102415, 0.105674, 0.052399, 0.103814, 0.101159, 0.105057, 0.082249, 0.07126, 0.069361, 0.077133, 0.036883, 0.109015, 0.101638, 0.109108, 0.105217, 0.104582, 0.108865, 0.0742, 0.065922, 0.076049, 0.073961, 0.069421, 0.145989, 0.139709, 0.113651, 0.020363, 0.367737]"
Cc1nnc(C(C)Sc2nnc(SCc3ccccc3)n2N)o1,"[-0.437415, 0.448055, -0.332289, -0.289489, 0.340948, -0.004571, -0.355632, -0.074384, 0.168515, -0.300068, -0.291909, 0.146244, -0.079265, -0.168934, 0.106355, -0.146557, -0.092102, -0.100315, -0.090215, -0.147177, 0.091704, -0.524884, -0.240858, 0.156407, 0.160596, 0.159462, 0.121776, 0.128066, 0.125199, 0.129036, 0.121583, 0.120621, 0.110891, 0.106082, 0.106418, 0.106053, 0.114314, 0.3002, 0.307539]"
O=C(OC)CN1C(=O)c2c3c(cc(N=[N+]=[N-])c2)cccc3C1=O,"[-0.513703, 0.601488, -0.256815, -0.128184, -0.179783, -0.195439, 0.492838, -0.499838, -0.068724, 0.029326, 0.079989, -0.189563, 0.198976, -0.281732, 0.400564, -0.214231, -0.149164, -0.107614, -0.09076, -0.060283, -0.093237, 0.489298, -0.500247, 0.105816, 0.11329, 0.104518, 0.139728, 0.14003, 0.135899, 0.135139, 0.12125, 0.118432, 0.122736]"
CCC(N)c1nc(-c2ccc(O)c(F)c2)cs1,"[-0.323738, -0.128629, 0.16463, -0.701808, 0.15129, -0.367755, 0.17537, 0.040057, -0.118579, -0.199545, 0.201971, -0.478517, 0.158821, -0.148491, -0.242076, -0.282765, 0.032142, 0.097429, 0.097793, 0.099268, 0.077554, 0.075156, 0.075691, 0.291418, 0.297094, 0.109057, 0.139118, 0.406945, 0.139871, 0.161226]"
O(c1c(C(C#Cc2c(N)nc(N)nc2C)C)cc(OC)cc1)C,"[-0.212322, 0.174549, -0.000916, 0.095255, -0.128795, -0.133486, -0.183713, 0.468603, -0.653619, -0.604899, 0.613851, -0.693307, -0.57094, 0.350283, -0.394729, -0.350697, -0.243108, 0.23808, -0.219343, -0.12926, -0.228093, -0.214039, -0.129995, 0.084586, 0.346416, 0.339426, 0.350928, 0.357793, 0.134424, 0.128878, 0.130758, 0.114301, 0.109997, 0.112755, 0.121302, 0.092052, 0.106758, 0.091366, 0.116919, 0.117871, 0.092934, 0.094251, 0.106923]"
n1[nH]ccc1Nc1ncc(CC)c2n1c(CCC)nc2C,"[-0.388668, -0.09702, -0.014192, -0.333655, 0.325895, -0.424295, 0.475178, -0.434071, -0.009212, -0.001796, -0.095682, -0.322502, 0.004918, -0.158602, 0.289503, -0.211565, -0.052843, -0.329394, -0.466837, 0.167978, -0.376195, 0.304213, 0.126011, 0.15837, 0.301507, 0.091461, 0.083826, 0.083416, 0.101464, 0.105077, 0.102195, 0.097018, 0.098134, 0.067882, 0.069747, 0.098925, 0.101246, 0.099265, 0.117563, 0.116048, 0.129685]"
S=C1N=C(O)/C(=C\NCC2OCCC2)C(=O)N1C1CC1,"[-0.489804, 0.40388, -0.555651, 0.52576, -0.487734, -0.336964, 0.165804, -0.231658, -0.078314, 0.179232, -0.326611, 0.073524, -0.151854, -0.192396, 0.505123, -0.542735, -0.175886, 0.107254, -0.243021, -0.254118, 0.422674, 0.119646, 0.305985, 0.096774, 0.100253, 0.047166, 0.045439, 0.056552, 0.07863, 0.087501, 0.08664, 0.090935, 0.075469, 0.12048, 0.12727, 0.125365, 0.11939]"
O=C(OCC)NC1=NC(c2ccc(O)cc2)CN1C(C)C,"[-0.574884, 0.733861, -0.327188, 0.132617, -0.365776, -0.53469, 0.48424, -0.516439, 0.120007, 0.023221, -0.122646, -0.263624, 0.319684, -0.518795, -0.221956, -0.103492, -0.075272, -0.254739, 0.2182, -0.400176, -0.385615, 0.062992, 0.06313, 0.117949, 0.115177, 0.115916, 0.343081, 0.06817, 0.107095, 0.124579, 0.405222, 0.131271, 0.104389, 0.072308, 0.078511, 0.041743, 0.116475, 0.110631, 0.117219, 0.109915, 0.115914, 0.111774]"
S=C(NN(c1nc(C)nc(C)c1)C)Nc1ccccc1,"[-0.490959, 0.403618, -0.330347, 0.008288, 0.34695, -0.491693, 0.494765, -0.437056, -0.512194, 0.381704, -0.407517, -0.358455, -0.25876, -0.398424, 0.223582, -0.168983, -0.080674, -0.1095, -0.085098, -0.191994, 0.294798, 0.142844, 0.135841, 0.13384, 0.133211, 0.128297, 0.135705, 0.138655, 0.106135, 0.119754, 0.123116, 0.30607, 0.12299, 0.105882, 0.105952, 0.106105, 0.123553]"
O=C(O)CNc1c(C(=O)O)ccc(Cl)c1Cl,"[-0.546585, 0.640982, -0.534481, -0.161311, -0.36322, 0.200874, -0.18291, 0.651616, -0.550066, -0.537087, -0.049674, -0.18499, 0.127351, -0.084663, -0.028204, -0.037799, 0.396427, 0.119001, 0.13793, 0.290321, 0.426065, 0.128371, 0.142052]"
COC(=O)[C@H](NS(=O)(=O)C[C@@]12CC[C@@H](CC1)C2(C)C)C(C)(C)C,"[-0.124707, -0.24293, 0.554541, -0.525724, -0.018653, -0.570307, 1.227911, -0.608549, -0.566751, -0.360392, 0.116506, -0.190604, -0.153132, -0.036623, -0.150017, -0.195085, 0.156236, -0.379379, -0.378652, 0.240386, -0.381586, -0.388371, -0.392933, 0.102732, 0.112607, 0.109742, 0.086608, 0.311648, 0.143285, 0.146528, 0.088384, 0.078721, 0.070085, 0.074722, 0.064272, 0.070617, 0.075067, 0.086839, 0.072138, 0.114113, 0.105813, 0.109313, 0.112915, 0.106923, 0.109817, 0.113913, 0.104651, 0.11104, 0.112507, 0.119609, 0.109248, 0.114159, 0.115253, 0.115546]"
s1c2c(=O)[nH]c(CSC(=NC)NC)nc2cc1,"[0.119299, -0.234204, 0.55142, -0.562761, -0.395363, 0.424656, -0.231509, -0.134447, 0.325339, -0.407387, -0.159543, -0.352383, -0.162229, -0.474389, 0.247606, -0.186055, -0.14613, 0.306382, 0.135016, 0.153997, 0.100477, 0.08721, 0.09804, 0.285549, 0.093115, 0.114197, 0.098402, 0.146719, 0.158977]"
CC(C)(N)Cn1nc(-c2cccs2)c2ccccc2c1=O,"[-0.407227, 0.375908, -0.432978, -0.735072, -0.130597, 0.0565, -0.251243, 0.123575, -0.034766, -0.157166, -0.116925, -0.19524, 0.079627, 0.026926, -0.118854, -0.069564, -0.084737, -0.088353, -0.061724, 0.422122, -0.541439, 0.114889, 0.117498, 0.109753, 0.121823, 0.114589, 0.111202, 0.288034, 0.289365, 0.098026, 0.102456, 0.134251, 0.126957, 0.156428, 0.109974, 0.112665, 0.113467, 0.119852]"
O=C1N(c2c(C)cccc2C)C(=O)CC1N(O)c1ccccc1,"[-0.470664, 0.479172, -0.254002, 0.059622, 0.103262, -0.373229, -0.167829, -0.083212, -0.16567, 0.103252, -0.371921, 0.557236, -0.500547, -0.323084, 0.006701, -0.03369, -0.422539, 0.135693, -0.186018, -0.083039, -0.12382, -0.079084, -0.184651, 0.126963, 0.117168, 0.126054, 0.111889, 0.106893, 0.110942, 0.125308, 0.121046, 0.124755, 0.148742, 0.147874, 0.089344, 0.372635, 0.116186, 0.105416, 0.102396, 0.105825, 0.118623]"
O=C(O)c1ccccc1-c1ccc(CN2C=NC3(CCCC3)C2=O)cc1,"[-0.563321, 0.664181, -0.537455, -0.0983, -0.097365, -0.099738, -0.078975, -0.140325, 0.057778, 0.054494, -0.123938, -0.144872, 0.067734, -0.05557, -0.172172, 0.188329, -0.463529, 0.163855, -0.167113, -0.116167, -0.117003, -0.16541, 0.447504, -0.509077, -0.127378, -0.13193, 0.421968, 0.117826, 0.110885, 0.110127, 0.115757, 0.111838, 0.104385, 0.100789, 0.092613, 0.113433, 0.085174, 0.093206, 0.069926, 0.072405, 0.069461, 0.072622, 0.092888, 0.083725, 0.111144, 0.115593]"
O=c1cc(C=Cc2ccccc2)ccn1C1CCNCC1,"[-0.584513, 0.489659, -0.327472, 0.173661, -0.146436, -0.112943, 0.094667, -0.14404, -0.095997, -0.101338, -0.097802, -0.139789, -0.261969, 0.033146, -0.098563, 0.145921, -0.204514, 0.025903, -0.452456, 0.033081, -0.216206, 0.13777, 0.114852, 0.111217, 0.110507, 0.105013, 0.10386, 0.106441, 0.10623, 0.124503, 0.110152, 0.057643, 0.09687, 0.075501, 0.038994, 0.063211, 0.249054, 0.047797, 0.037641, 0.099325, 0.091418]"
O=C1N(CCC#N)N=C(c2ccc(OCc3ccc(C)cc3)cc2)OC1,"[-0.524443, 0.457242, -0.005123, -0.032447, -0.189608, 0.341407, -0.48037, -0.380357, 0.332991, -0.053073, -0.077776, -0.247208, 0.277089, -0.231356, 0.026981, 0.055703, -0.15025, -0.155992, 0.155383, -0.376039, -0.162187, -0.133068, -0.207574, -0.077765, -0.231085, -0.057973, 0.104982, 0.098804, 0.138826, 0.138184, 0.113693, 0.125156, 0.075362, 0.07509, 0.107646, 0.106829, 0.11837, 0.118384, 0.116399, 0.109234, 0.10817, 0.133801, 0.107202, 0.108971, 0.121796]"
Nc1cc(I)c2[nH]ncc2c1,"[-0.667575, 0.293522, -0.23149, -0.007086, -0.077376, 0.08971, -0.164249, -0.242428, -0.071032, 0.011817, -0.265511, 0.321199, 0.314741, 0.13246, 0.304103, 0.12806, 0.131135]"
O=C1CC(C(=O)N2CCc3ccccc3C2)=c2ccccc2=N1,"[-0.524977, 0.607428, -0.323559, 0.054326, 0.458704, -0.516329, -0.179236, -0.02624, -0.191409, 0.061203, -0.153849, -0.103317, -0.10424, -0.145821, 0.025818, -0.0591, -0.039297, -0.103683, -0.102751, -0.026312, -0.18816, 0.315704, -0.512256, 0.175073, 0.147938, 0.078056, 0.08706, 0.089056, 0.104949, 0.110808, 0.103386, 0.10609, 0.111639, 0.086525, 0.105136, 0.106616, 0.11709, 0.117052, 0.13088]"
CCC(C)n1nccc1NC(=O)C(C)N1CC(n2cccn2)C1,"[-0.315214, -0.132496, 0.152897, -0.38703, 0.062474, -0.315117, -0.011069, -0.33961, 0.246669, -0.435356, 0.521645, -0.524774, 0.047496, -0.391283, -0.226217, -0.087487, 0.075279, 0.133404, -0.092456, -0.246312, -0.020097, -0.292342, -0.090397, 0.103314, 0.100947, 0.095247, 0.075048, 0.083354, 0.058458, 0.114701, 0.115786, 0.121617, 0.117661, 0.153906, 0.300568, 0.079263, 0.100742, 0.121193, 0.118338, 0.080559, 0.091288, 0.082909, 0.131208, 0.142105, 0.11989, 0.07489, 0.084403]"
CCOC(=O)c1cccc(Br)c1C(=O)OCC,"[-0.36576, 0.122147, -0.279702, 0.569009, -0.510851, -0.053742, -0.093391, -0.064632, -0.113846, 0.092348, -0.093799, -0.088104, 0.577841, -0.522199, -0.290799, 0.128319, -0.360996, 0.117613, 0.115782, 0.117996, 0.072296, 0.068699, 0.120438, 0.117883, 0.129037, 0.065751, 0.074891, 0.116853, 0.116559, 0.11436]"
CCOc1cccc2c1N(C)CC(N)(C(=O)O)C2,"[-0.365726, 0.120147, -0.277906, 0.156267, -0.210747, -0.113253, -0.166172, 0.033178, 0.02501, -0.108996, -0.222186, -0.098607, 0.162054, -0.697814, 0.626889, -0.553215, -0.53407, -0.237463, 0.113156, 0.116537, 0.113777, 0.051881, 0.047963, 0.123699, 0.102714, 0.109083, 0.101364, 0.103227, 0.091766, 0.09045, 0.081869, 0.287621, 0.297843, 0.426784, 0.101326, 0.101554]"
O=S(=O)(C1=Cc2ccccc2CC1)N1CCOCC1C1CC1,"[-0.570386, 1.097466, -0.590291, -0.10654, -0.099251, 0.042712, -0.129018, -0.110305, -0.081965, -0.16122, 0.085444, -0.158469, -0.134767, -0.340835, -0.047947, 0.051994, -0.298219, 0.013359, 0.101344, -0.059619, -0.236779, -0.245428, 0.128738, 0.112086, 0.10798, 0.106052, 0.111287, 0.097336, 0.093543, 0.102001, 0.089151, 0.088602, 0.074779, 0.080129, 0.053364, 0.07681, 0.061794, 0.069283, 0.080063, 0.111883, 0.11059, 0.110842, 0.112409]"
O=C1N[C@@H]2O[C@](OC)(C)CC[C@H]3[C@H](C)CC[C@H]([C@H]1C)[C@@H]23,"[-0.612863, 0.55733, -0.474921, 0.299845, -0.376111, 0.488507, -0.317654, -0.112818, -0.46157, -0.248856, -0.148296, -0.014676, 0.046354, -0.368461, -0.1534, -0.151588, -0.009668, -0.079578, -0.340092, -0.122258, 0.306338, 0.031928, 0.10004, 0.086035, 0.085359, 0.132239, 0.137076, 0.128598, 0.095672, 0.092953, 0.079846, 0.074974, 0.053174, 0.052926, 0.103189, 0.104131, 0.100688, 0.070986, 0.07253, 0.06805, 0.070147, 0.055492, 0.086952, 0.111031, 0.108781, 0.111134, 0.080503]"
O1CCN(c2nccn3c2nc(C)c3-c2cnc(CC)cc2)CC1,"[-0.303399, 0.042903, -0.0779, -0.125535, 0.243503, -0.413794, 0.023075, -0.122079, 0.046644, 0.154948, -0.452815, 0.202853, -0.379277, -0.036658, 0.00211, 0.058585, -0.385498, 0.272968, -0.152149, -0.315628, -0.195715, -0.07446, -0.083006, 0.038483, 0.053578, 0.079144, 0.09077, 0.083121, 0.101553, 0.115591, 0.124388, 0.134252, 0.125257, 0.089652, 0.086325, 0.088663, 0.105305, 0.105972, 0.098757, 0.12698, 0.118035, 0.080254, 0.091522, 0.079962, 0.052759]"
S1C(C)(C)[C@@H](C(=O)NC2CC2)N2C(=O)c3c(cccc3)[C@H]12,"[-0.186434, 0.223594, -0.398798, -0.392548, -0.04812, 0.509365, -0.546619, -0.42002, 0.151779, -0.26746, -0.262401, -0.251871, 0.484926, -0.501744, -0.093774, 0.044641, -0.131827, -0.067145, -0.098043, -0.073048, 0.0665, 0.12535, 0.115553, 0.125442, 0.120368, 0.117389, 0.1286, 0.118182, 0.293846, 0.088217, 0.118518, 0.120173, 0.121418, 0.1189, 0.120872, 0.112069, 0.109551, 0.119826, 0.084772]"
O=C(C1C2CC1N(C(=O)c1ccc[nH]1)C2)N1CCOCC1,"[-0.568084, 0.492001, -0.188903, -0.013765, -0.235752, 0.118163, -0.22232, 0.444764, -0.57475, 0.015138, -0.195273, -0.218069, -0.009201, -0.224047, -0.055795, -0.165257, -0.068619, 0.044118, -0.308093, 0.044206, -0.063899, 0.099414, 0.086722, 0.104885, 0.11491, 0.091161, 0.126531, 0.130646, 0.117261, 0.314175, 0.078299, 0.083758, 0.076238, 0.084791, 0.080773, 0.054433, 0.075973, 0.05476, 0.075708, 0.103001]"
Fc1ccc(COc2cn(-c3ccccc3)nn2)cc1,"[-0.168846, 0.298617, -0.228706, -0.115455, 0.042956, 0.033598, -0.228523, 0.299784, -0.247506, 0.132358, 0.146124, -0.177261, -0.077678, -0.107576, -0.074819, -0.161939, -0.12462, -0.333444, -0.104978, -0.229964, 0.140779, 0.116928, 0.080594, 0.082156, 0.168128, 0.124643, 0.112266, 0.108744, 0.113552, 0.12035, 0.117893, 0.141845]"
BrN1CC2c3n(c(=O)ccc3)CC(C1)C2,"[-0.181963, -0.082446, -0.071461, -0.046882, 0.191236, -0.119688, 0.495089, -0.589338, -0.293269, 0.000501, -0.285328, -0.061618, -0.005498, -0.081019, -0.188549, 0.093299, 0.103982, 0.093721, 0.137578, 0.111094, 0.127763, 0.096244, 0.091755, 0.080236, 0.098962, 0.104855, 0.096887, 0.083856]"
CC(/C=C/C=C(\C)COc1c(C)cc(C)cc1C)=C\C(=O)O,"[-0.38439, 0.265949, -0.189836, -0.044399, -0.218167, 0.1453, -0.371561, 0.016092, -0.262345, 0.095608, 0.067176, -0.358328, -0.240863, 0.149023, -0.37058, -0.235603, 0.069793, -0.361292, -0.39499, 0.696657, -0.605258, -0.584288, 0.137168, 0.131462, 0.119, 0.12176, 0.103409, 0.114624, 0.127636, 0.127579, 0.122874, 0.071584, 0.07538, 0.119461, 0.115277, 0.120662, 0.113195, 0.115915, 0.1157, 0.117119, 0.114284, 0.119984, 0.120148, 0.115471, 0.140696, 0.435914]"
O=C1c2c(occ2C)C=C(CO)[C@H]2[C@@]1(O)[C@@H](C)CC2,"[-0.449847, 0.375976, -0.23218, 0.256951, -0.149392, -0.070766, 0.08426, -0.351513, -0.290416, 0.093516, 0.07301, -0.533247, -0.081715, 0.18134, -0.527123, 0.006843, -0.366431, -0.147938, -0.15143, 0.127823, 0.117893, 0.122551, 0.121145, 0.129095, 0.086756, 0.061989, 0.371733, 0.080659, 0.375035, 0.060887, 0.113997, 0.104741, 0.101109, 0.078576, 0.069864, 0.081626, 0.074625]"
O=C1Oc2c(c(OC)c(OC)c(OC)c2)C(c2c(OC)cccc2)C1,"[-0.527946, 0.648172, -0.268682, 0.245525, -0.187128, 0.151272, -0.157484, -0.125196, -0.008364, -0.206642, -0.136938, 0.192421, -0.183309, -0.130581, -0.377807, 0.030225, -0.020621, 0.208957, -0.207507, -0.130638, -0.242717, -0.0853, -0.135489, -0.120949, -0.319071, 0.095331, 0.099145, 0.093933, 0.101799, 0.084642, 0.090281, 0.101753, 0.100297, 0.110022, 0.145968, 0.08016, 0.094634, 0.094321, 0.108978, 0.11586, 0.101851, 0.099872, 0.097558, 0.140114, 0.139277]"
FC[C@H](n1c2ncnc(N)c2nc1)CCCCCC,"[-0.19957, 0.058618, 0.077941, -0.105045, 0.268845, -0.49787, 0.270788, -0.536304, 0.439484, -0.634212, -0.055707, -0.426778, 0.13528, -0.185268, -0.123485, -0.127678, -0.129284, -0.07726, -0.329615, 0.073715, 0.077758, 0.083539, 0.080743, 0.355051, 0.362857, 0.127092, 0.09446, 0.089863, 0.071764, 0.077452, 0.070162, 0.069213, 0.06679, 0.066975, 0.061474, 0.06153, 0.096619, 0.096721, 0.093345]"
O=S(=O)(N=[S@@](=O)(c1ccccc1)C(F)F)c1ccccc1,"[-0.624377, 1.22456, -0.583329, -0.735216, 0.906401, -0.522462, -0.072028, -0.071869, -0.081674, -0.046033, -0.085591, -0.067137, 0.28696, -0.176736, -0.171314, -0.098782, -0.075366, -0.088741, -0.065117, -0.087764, -0.074175, 0.12115, 0.120811, 0.112869, 0.123257, 0.132743, 0.107795, 0.12604, 0.116738, 0.109783, 0.113727, 0.124876]"
O=C(Cc1noc(C2(O)CCCC2)n1)NC1CCCC1,"[-0.586734, 0.587969, -0.328827, 0.373061, -0.292344, -0.064138, 0.338002, 0.289647, -0.58849, -0.216713, -0.119089, -0.114066, -0.215187, -0.488795, -0.467148, 0.180162, -0.188827, -0.111725, -0.115502, -0.181506, 0.14839, 0.142409, 0.395792, 0.093668, 0.098783, 0.076781, 0.065594, 0.07357, 0.072713, 0.099118, 0.09941, 0.309301, 0.048305, 0.084027, 0.074801, 0.063283, 0.065951, 0.067844, 0.06536, 0.083709, 0.081442]"
Cc1cc(C)c(N(C)CC(O)CCN)c(Cl)c1,"[-0.367713, 0.179192, -0.234171, 0.115755, -0.366726, 0.034897, -0.146098, -0.218343, -0.117904, 0.234108, -0.578748, -0.211518, 0.086054, -0.695344, 0.086381, -0.112447, -0.243222, 0.118886, 0.117733, 0.118107, 0.111174, 0.113792, 0.117177, 0.12078, 0.074028, 0.10785, 0.093583, 0.087628, 0.047827, 0.02316, 0.377581, 0.091007, 0.079977, 0.055341, 0.022339, 0.275725, 0.274864, 0.127287]"
C=C[C@H]1NCCc2cc(OCC)c(O)c(Cl)c21,"[-0.337735, -0.081155, 0.1373, -0.445955, 0.017099, -0.181781, 0.080058, -0.274658, 0.161564, -0.227202, 0.122307, -0.376761, 0.132448, -0.466951, -0.017775, -0.093135, -0.068293, 0.131257, 0.132318, 0.098258, 0.039526, 0.254289, 0.06792, 0.040388, 0.091964, 0.087205, 0.133524, 0.064685, 0.060992, 0.112691, 0.112319, 0.112707, 0.380582]"
O=C(O)C1(c2ccc(C3CCCNC3)cc2)CCC1,"[-0.557809, 0.650729, -0.548697, -0.012025, 0.051823, -0.139128, -0.146011, 0.07687, -0.036982, -0.145417, -0.15768, 0.020325, -0.441573, -0.014866, -0.154389, -0.138462, -0.171214, -0.123577, -0.167675, 0.418229, 0.105946, 0.105031, 0.058486, 0.07499, 0.067714, 0.068177, 0.067922, 0.057465, 0.057346, 0.239017, 0.065171, 0.055866, 0.103805, 0.108652, 0.087933, 0.085822, 0.077141, 0.076444, 0.086377, 0.088223]"
Cc1c(C)c2c(c(C)c1N)CC(C)(CSCCC(=O)O)O2,"[-0.345033, -0.018611, -0.011211, -0.343382, 0.119985, -0.070801, 0.006138, -0.34492, 0.130726, -0.659685, -0.240132, 0.358571, -0.424664, -0.245341, -0.112112, -0.124957, -0.272576, 0.692576, -0.555553, -0.561239, -0.297744, 0.105782, 0.111407, 0.118129, 0.109575, 0.110411, 0.117202, 0.11083, 0.108009, 0.126858, 0.296122, 0.300098, 0.108059, 0.093798, 0.128102, 0.111124, 0.125074, 0.124288, 0.1223, 0.109499, 0.099773, 0.127131, 0.133866, 0.422527]"
C/C(=C\OP(=O)(O)OP(=O)(O)O)CS,"[-0.366322, 0.094444, 0.000742, -0.424757, 1.579438, -0.816247, -0.694674, -0.660539, 1.640956, -0.844647, -0.695528, -0.694943, -0.131164, -0.28694, 0.126483, 0.123618, 0.128616, 0.113938, 0.488303, 0.466192, 0.469356, 0.126003, 0.108367, 0.149305]"
CN(Cc1nnc2ccccn12)c1ncc(S(N)(=O)=O)s1,"[-0.228914, -0.043975, -0.078543, 0.196803, -0.248632, -0.333053, 0.263128, -0.169511, -0.06472, -0.146138, 0.013429, -0.039634, 0.274131, -0.426642, 0.104583, -0.303028, 1.249316, -0.810148, -0.597544, -0.608744, 0.048472, 0.114979, 0.133578, 0.112285, 0.111002, 0.10971, 0.147185, 0.122909, 0.131117, 0.120406, 0.126665, 0.359304, 0.360223]"
COC(=O)C1OCOC2C(C(=O)OC)OCOC12,"[-0.125222, -0.246066, 0.578207, -0.507953, 0.00289, -0.301982, 0.216684, -0.308758, 0.072737, 0.003004, 0.578272, -0.508175, -0.245991, -0.12454, -0.301695, 0.21642, -0.308674, 0.073867, 0.107733, 0.108808, 0.113587, 0.085566, 0.054418, 0.084213, 0.064562, 0.085518, 0.107724, 0.107724, 0.113954, 0.084379, 0.054301, 0.064488]"
O1C(c2c3c(n(C)c2)cccc3)=NCC12C1CC[N+](O)(C2)CC1,"[-0.326286, 0.418101, -0.17754, 0.004345, 0.103569, 0.027914, -0.223468, -0.048637, -0.186079, -0.092759, -0.114958, -0.122884, -0.459713, -0.074241, 0.240696, -0.068726, -0.165278, -0.091321, 0.316982, -0.425609, -0.155181, -0.089874, -0.160902, 0.121763, 0.129985, 0.118183, 0.129468, 0.119853, 0.10573, 0.107849, 0.104368, 0.099574, 0.096639, 0.108805, 0.114136, 0.104091, 0.122101, 0.131384, 0.411268, 0.147761, 0.136131, 0.122197, 0.125693, 0.106157, 0.108715]"
COc1ccc(Br)cc1C(N)C1(C)CC1,"[-0.133485, -0.199128, 0.20711, -0.223926, -0.127699, 0.086744, -0.15836, -0.156949, -0.026539, 0.136088, -0.69044, 0.157459, -0.368895, -0.276085, -0.267207, 0.097223, 0.109527, 0.097579, 0.124295, 0.122758, 0.11216, 0.038322, 0.282818, 0.287175, 0.113701, 0.103678, 0.107721, 0.111686, 0.110585, 0.110887, 0.111199]"
CC(OCC1CC1)C(=O)Nc1sccc1C(=O)C(C)(C)C,"[-0.396184, 0.118033, -0.292816, 0.057358, -0.030047, -0.241604, -0.244477, 0.528525, -0.497674, -0.392912, 0.185816, 0.057751, -0.206826, -0.119454, -0.174574, 0.405084, -0.461015, 0.168089, -0.375256, -0.378766, -0.379758, 0.115962, 0.138199, 0.124508, 0.050845, 0.045907, 0.056408, 0.094174, 0.109268, 0.109204, 0.108768, 0.111199, 0.314283, 0.159539, 0.121025, 0.11825, 0.106243, 0.117058, 0.110804, 0.109794, 0.108477, 0.115727, 0.10673, 0.11834]"
COc1ccc(C(=O)Nc2c(O)ccc3ccccc23)cc1OC,"[-0.134595, -0.185328, 0.146706, -0.219253, -0.131685, -0.053659, 0.538251, -0.533431, -0.416428, 0.064019, 0.232057, -0.48581, -0.234119, -0.119104, 0.049902, -0.142436, -0.113679, -0.093982, -0.121117, 0.007749, -0.216514, 0.159571, -0.193006, -0.12843, 0.110348, 0.097793, 0.098556, 0.124805, 0.112536, 0.297472, 0.401538, 0.130673, 0.113755, 0.107395, 0.103262, 0.106204, 0.103047, 0.137258, 0.093389, 0.093491, 0.092802]"
COc1nc(OC)nc(-c2c(Cl)cccc2OC)n1,"[-0.12862, -0.211129, 0.620011, -0.583647, 0.617242, -0.207914, -0.130779, -0.5568, 0.474637, -0.177748, 0.151572, -0.104169, -0.204464, -0.034772, -0.250117, 0.259859, -0.187992, -0.132833, -0.556997, 0.106957, 0.115583, 0.108056, 0.107884, 0.115474, 0.108208, 0.131205, 0.111266, 0.125285, 0.10079, 0.113429, 0.10052]"
CN(c1ccccc1C(F)(F)F)S(=O)(=O)CCCN,"[-0.196474, -0.314244, 0.188623, -0.158608, -0.063603, -0.08777, -0.077052, -0.186768, 0.772099, -0.234787, -0.25153, -0.258699, 1.135944, -0.554141, -0.562158, -0.313662, -0.135014, 0.079092, -0.702971, 0.086384, 0.125492, 0.121649, 0.117072, 0.112923, 0.116509, 0.12223, 0.128654, 0.148406, 0.075051, 0.089989, 0.067257, 0.032031, 0.289196, 0.288882]"
S(=O)(=O)(ON1C(=O)c2c(ccc(N)c2)C1=O)CC,"[1.194483, -0.548237, -0.545393, -0.257401, -0.138779, 0.482386, -0.435546, -0.035909, -0.132546, -0.040313, -0.22067, 0.337953, -0.637894, -0.20711, 0.466976, -0.459221, -0.26559, -0.301187, 0.125206, 0.13207, 0.342142, 0.338656, 0.142351, 0.149404, 0.14498, 0.132204, 0.119833, 0.117151]"
CN(C)c1nccc2cccc(N3CCCC3C(=O)O)c12,"[-0.217271, -0.096948, -0.217185, 0.312261, -0.420067, 0.083992, -0.248537, 0.122136, -0.175156, -0.062019, -0.200872, 0.166143, -0.203535, -0.023713, -0.138415, -0.16788, 2e-05, 0.634323, -0.54312, -0.536122, -0.13907, 0.091985, 0.090748, 0.102878, 0.085708, 0.101074, 0.100499, 0.081252, 0.117621, 0.112841, 0.103561, 0.108785, 0.05956, 0.081919, 0.07668, 0.078078, 0.081837, 0.085112, 0.088681, 0.422214]"
S=C1SC(=C(c2cc(OC)ccc2)C)C(=O)N1,"[-0.379367, 0.240447, 0.023308, -0.195621, 0.189154, 0.071786, -0.260777, 0.273438, -0.213327, -0.131698, -0.242289, -0.050493, -0.180393, -0.380332, 0.564011, -0.493252, -0.37196, 0.137984, 0.111109, 0.097126, 0.097461, 0.118557, 0.106779, 0.112164, 0.140555, 0.128777, 0.140649, 0.346204]"
O=C(NCC1CCCO1)c1nnc2n(c1=O)CCN2c1ccccc1,"[-0.548676, 0.525536, -0.407638, -0.045655, 0.183406, -0.188111, -0.154851, 0.07334, -0.329394, -0.09525, -0.117404, -0.329207, 0.400057, -0.177319, 0.473698, -0.509443, -0.018987, -0.038159, -0.125446, 0.189759, -0.184779, -0.0727, -0.119981, -0.076445, -0.205142, 0.292573, 0.079808, 0.093186, 0.045852, 0.089376, 0.084469, 0.080342, 0.07723, 0.056173, 0.038598, 0.106337, 0.107657, 0.100519, 0.096953, 0.111496, 0.111079, 0.105486, 0.106409, 0.115246]"
CC1(C)OC(=O)CC1C(=O)N1CCc2nc(C3CCNC3)ncc2C1,"[-0.425604, 0.388221, -0.433328, -0.319351, 0.637318, -0.551915, -0.297517, -0.172122, 0.480526, -0.535533, -0.168646, -0.01627, -0.228359, 0.26058, -0.421452, 0.385864, -0.086988, -0.164538, 0.015535, -0.451978, -0.010321, -0.426659, 0.100946, -0.065308, -0.046724, 0.120542, 0.126304, 0.134105, 0.132405, 0.129601, 0.126422, 0.142612, 0.142959, 0.08949, 0.099283, 0.074179, 0.115462, 0.118369, 0.078327, 0.077899, 0.078618, 0.054014, 0.067061, 0.228119, 0.076058, 0.069581, 0.097874, 0.091536, 0.082803]"
CCN(c1cccc(CO)c1)S(=O)(=O)c1cn(C(C)C)cn1,"[-0.346904, 0.041226, -0.323436, 0.214904, -0.194829, -0.080865, -0.173051, 0.065897, 0.086528, -0.546341, -0.234327, 1.114852, -0.560411, -0.551598, -0.062558, -0.093156, 0.005331, 0.207958, -0.397342, -0.398615, 0.104255, -0.36632, 0.111716, 0.10433, 0.117228, 0.075976, 0.063213, 0.115751, 0.106467, 0.104346, 0.05031, 0.075593, 0.366056, 0.118982, 0.151846, 0.065762, 0.121356, 0.128827, 0.119418, 0.119665, 0.12225, 0.128892, 0.120818]"
Cn1cccc1C(C1CCOCC1)N1CCNCC1,"[-0.21915, 0.041499, -0.123109, -0.213686, -0.261344, 0.070682, 0.035987, 0.005651, -0.211619, 0.073915, -0.309189, 0.069253, -0.203875, -0.215691, -0.054632, -0.008578, -0.448899, 0.000925, -0.057429, 0.116876, 0.100048, 0.105902, 0.112286, 0.120487, 0.127737, 0.04401, 0.059131, 0.081669, 0.087654, 0.040272, 0.052706, 0.04037, 0.064183, 0.072957, 0.075785, 0.052298, 0.058413, 0.061113, 0.075314, 0.243213, 0.051152, 0.050984, 0.07496, 0.05977]"
Cc1ccccc1C1(N(C)C)CCC2(CC1)OCCO2,"[-0.368717, 0.119282, -0.168559, -0.106383, -0.112473, -0.124863, -0.025161, 0.18414, -0.176127, -0.220446, -0.22671, -0.177796, -0.254832, 0.465747, -0.244353, -0.192155, -0.35423, 0.045988, 0.042796, -0.355426, 0.115806, 0.116, 0.114064, 0.097572, 0.099867, 0.100009, 0.090586, 0.095938, 0.095855, 0.075949, 0.103264, 0.071951, 0.099457, 0.086054, 0.088142, 0.105, 0.090461, 0.093269, 0.100454, 0.081188, 0.084187, 0.055596, 0.065486, 0.055108, 0.069018]"
S(C(C(=O)c1ccccc1)=CC=C(N(C)C)C(=O)OCC)C,"[-0.00875, -0.077378, 0.420296, -0.449935, -0.043815, -0.08862, -0.099607, -0.070197, -0.094915, -0.090448, -0.134406, -0.078485, -0.006311, -0.104912, -0.226528, -0.231198, 0.544696, -0.512282, -0.303489, 0.132519, -0.375777, -0.3614, 0.111564, 0.110115, 0.107687, 0.105166, 0.085577, 0.127444, 0.117107, 0.089892, 0.10076, 0.09136, 0.103769, 0.087688, 0.102944, 0.059439, 0.068537, 0.117948, 0.115713, 0.119713, 0.134842, 0.158576, 0.145101]"
CCOC(OCC)c1ncc(Br)cc1C,"[-0.359679, 0.12155, -0.323087, 0.276892, -0.321386, 0.109589, -0.357415, 0.104495, -0.295918, 0.026547, 0.069199, -0.126036, -0.156797, 0.110296, -0.366513, 0.117944, 0.106612, 0.112969, 0.041594, 0.050829, 0.028048, 0.041316, 0.03896, 0.111067, 0.114128, 0.115553, 0.10384, 0.130773, 0.127909, 0.12147, 0.125252]"
CCN(C(=O)CC(C)(C#N)c1ccccc1)c1ccccc1,"[-0.355036, 0.027823, -0.226313, 0.527827, -0.525373, -0.31594, 0.152387, -0.388126, 0.284734, -0.461505, 0.045876, -0.144539, -0.08354, -0.104795, -0.093512, -0.139731, 0.185311, -0.161012, -0.088499, -0.10835, -0.088418, -0.180674, 0.114838, 0.107589, 0.1176, 0.077055, 0.078684, 0.113925, 0.136852, 0.136958, 0.123113, 0.13156, 0.111398, 0.107599, 0.10632, 0.107261, 0.107617, 0.12299, 0.10726, 0.104868, 0.10608, 0.121838]"
Nc1cccc(Br)c1COCCc1ccccn1,"[-0.663851, 0.279445, -0.236056, -0.054227, -0.210054, 0.087893, -0.135691, -0.101906, 0.046952, -0.285911, 0.073346, -0.243687, 0.270724, -0.197153, -0.038793, -0.164527, 0.087865, -0.375145, 0.324826, 0.316622, 0.121242, 0.107914, 0.119102, 0.056553, 0.058663, 0.052723, 0.064035, 0.097056, 0.108897, 0.121964, 0.109951, 0.117373, 0.083853]"
ClC1=C(Cl)C(=O)c2c(c(OC)ccc2OC)C1=O,"[-0.028892, -0.010766, -0.009065, -0.028463, 0.417307, -0.398839, -0.139776, -0.136724, 0.251014, -0.241784, -0.131182, -0.157016, -0.157958, 0.252184, -0.241121, -0.130611, 0.419027, -0.398945, 0.095846, 0.08679, 0.111083, 0.142519, 0.142442, 0.110649, 0.086683, 0.095597]"
Cc1nc(Cl)c(C#N)c(C(F)(F)F)c1Br,"[-0.415512, 0.331918, -0.356591, 0.281584, -0.060025, -0.031448, 0.269418, -0.389335, -0.106474, 0.764617, -0.241158, -0.242011, -0.215182, -0.005023, -0.026364, 0.145958, 0.149932, 0.145697]"
CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)NCC2N,"[-0.424982, 0.458271, -0.441075, -0.437276, -0.357625, 0.665509, -0.604719, -0.249021, -0.005775, -0.203654, 0.113865, -0.20004, -0.004911, -0.316685, 0.576706, -0.629943, -0.407292, -0.04428, 0.130016, -0.696945, 0.120104, 0.120154, 0.121162, 0.128833, 0.122041, 0.122005, 0.128475, 0.121032, 0.125845, 0.077161, 0.060276, 0.092281, 0.090777, 0.091673, 0.083834, 0.064599, 0.087776, 0.126009, 0.122286, 0.315003, 0.055877, 0.07718, 0.054615, 0.278648, 0.292209]"
Clc1c(NO)nc(=O)n([C@@H]2O[C@@H](CCO)[C@@H](O)C2)c1,"[-0.104292, -0.070018, 0.346275, -0.177446, -0.401471, -0.565329, 0.636619, -0.579345, -0.166655, 0.302488, -0.329373, 0.145206, -0.244589, 0.125992, -0.526832, 0.222204, -0.584928, -0.279887, 0.0452, 0.281749, 0.373327, 0.064205, 0.03238, 0.099798, 0.101454, 0.053796, 0.065408, 0.391894, 0.029326, 0.340305, 0.126885, 0.118435, 0.127218]"
O=C(NN=C1c2c(ccc(O)c2)OC2(C1)CCCCC2)N,"[-0.597764, 0.721259, -0.323856, -0.194485, 0.183958, -0.07873, 0.208265, -0.188405, -0.231707, 0.29996, -0.50924, -0.225964, -0.280582, 0.305139, -0.300332, -0.221849, -0.112031, -0.128872, -0.115334, -0.212731, -0.768098, 0.281323, 0.131924, 0.12637, 0.396241, 0.132298, 0.109038, 0.123374, 0.092265, 0.087031, 0.06919, 0.072544, 0.065612, 0.067163, 0.07278, 0.067493, 0.087173, 0.087785, 0.358614, 0.343178]"
OC1(c2c(F)c(F)c(F)c(F)c2F)CCNCC1,"[-0.561478, 0.368941, -0.203889, 0.174397, -0.109223, 0.063467, -0.100172, 0.099197, -0.092304, 0.061464, -0.097821, 0.161078, -0.110102, -0.278464, 0.022302, -0.445016, 0.020724, -0.248797, 0.38369, 0.096389, 0.10209, 0.058212, 0.06883, 0.243118, 0.064366, 0.066114, 0.090874, 0.102013]"
O=C(OCC)/C(C#N)=C/C1=C(N2CCCC2)CC(C)(C)OC1,"[-0.563634, 0.56705, -0.28272, 0.12756, -0.361904, -0.201798, 0.298447, -0.495285, -0.047315, -0.141036, 0.202327, -0.051444, -0.031147, -0.142259, -0.133002, -0.035671, -0.309388, 0.392544, -0.433541, -0.420493, -0.326343, 0.059271, 0.063283, 0.060145, 0.113588, 0.114591, 0.115599, 0.099513, 0.089639, 0.074879, 0.08267, 0.090959, 0.086836, 0.079053, 0.078158, 0.077599, 0.11542, 0.12154, 0.127789, 0.125895, 0.114719, 0.12221, 0.120676, 0.119727, 0.05577, 0.07952]"
Clc1cc2sc3nc(N4CCCC4)c(C(=O)N)c(=O)n3c2cc1,"[-0.131918, 0.154937, -0.18582, -0.007895, 0.041221, 0.316956, -0.482461, 0.369846, -0.057983, -0.030777, -0.143181, -0.140375, -0.01682, -0.428762, 0.626939, -0.613264, -0.713905, 0.51656, -0.527319, -0.176777, 0.15473, -0.134256, -0.151054, 0.147214, 0.092458, 0.08434, 0.088028, 0.076031, 0.084829, 0.079874, 0.076731, 0.075261, 0.332324, 0.349713, 0.140335, 0.134244]"
O=C(NC1CC1)C1=C[C@@H](C)[C@H](CCCO)[C@@H](OCC)O1,"[-0.540524, 0.496199, -0.418208, 0.153543, -0.268759, -0.265979, 0.110612, -0.27013, 0.087737, -0.358623, -0.098212, -0.150978, -0.179985, 0.123065, -0.572169, 0.330146, -0.342257, 0.119175, -0.379859, -0.283261, 0.297662, 0.088684, 0.118958, 0.12106, 0.120364, 0.119141, 0.126552, 0.059481, 0.104818, 0.110841, 0.109471, 0.082958, 0.076053, 0.072394, 0.084299, 0.071082, 0.06161, 0.034707, 0.375378, 0.024899, 0.061643, 0.050596, 0.110214, 0.109444, 0.116155]"
COC(=O)NC(Sc1ccc(Cl)cc1)C(=O)c1ccco1,"[-0.120431, -0.266157, 0.718877, -0.602516, -0.464182, 0.042624, -0.141519, 0.052083, -0.100472, -0.15493, 0.163619, -0.139145, -0.150534, -0.091389, 0.339477, -0.447536, 0.070517, -0.140117, -0.194226, 0.076338, -0.134146, 0.110628, 0.105107, 0.10532, 0.323405, 0.092967, 0.12401, 0.136374, 0.129804, 0.120748, 0.156173, 0.151803, 0.127423]"
CC(=CCOc1c2occc2cc2ccc(=O)oc12)CO,"[-0.364804, 0.09, -0.238987, 0.090132, -0.195849, 0.068998, 0.09249, -0.161287, 0.050306, -0.247922, 0.025559, -0.183366, -0.027745, -0.013866, -0.28738, 0.602212, -0.540011, -0.228673, 0.13938, 0.072245, -0.545111, 0.116273, 0.116669, 0.117878, 0.115456, 0.071673, 0.072938, 0.13084, 0.157175, 0.124927, 0.129543, 0.155933, 0.051739, 0.071885, 0.370747]"
N#Cc1ccccc1N1C(C(=O)O)CC2CCCCC12,"[-0.439391, 0.285511, -0.042292, -0.097436, -0.10059, -0.056651, -0.152975, 0.157995, -0.255632, -0.001177, 0.646346, -0.550597, -0.542182, -0.18606, -0.007581, -0.151763, -0.1207, -0.116565, -0.178414, 0.100319, 0.120793, 0.112219, 0.112399, 0.130173, 0.08106, 0.41733, 0.084806, 0.096303, 0.05454, 0.075174, 0.070773, 0.065443, 0.064206, 0.063467, 0.062029, 0.078738, 0.077554, 0.042829]"
N(N=C(C(=NN)C)C)=C(C(=NN=C(C(=NN)C)C)C)C,"[-0.235754, -0.245755, 0.227422, 0.163794, -0.226017, -0.483598, -0.39537, -0.40273, 0.221474, 0.216345, -0.233044, -0.23968, 0.226264, 0.157942, -0.213682, -0.487332, -0.390208, -0.40026, -0.401074, -0.400738, 0.277961, 0.294674, 0.128784, 0.12902, 0.133478, 0.137003, 0.137926, 0.13017, 0.284028, 0.295624, 0.12664, 0.126646, 0.127447, 0.126944, 0.132824, 0.13466, 0.137988, 0.139444, 0.132406, 0.131439, 0.13882, 0.138076]"
Cc1nn(C)c(Oc2cccc(F)c2)c1NCc1cnn(C)c1,"[-0.368159, 0.153799, -0.397474, 0.118741, -0.230277, 0.129107, -0.218483, 0.295466, -0.242938, -0.034334, -0.272978, 0.334681, -0.160166, -0.360282, -0.043056, -0.371031, 0.008616, -0.036466, -0.080397, -0.345131, 0.225033, -0.253292, -0.15351, 0.118232, 0.130269, 0.124111, 0.117228, 0.111017, 0.136745, 0.135273, 0.113612, 0.141129, 0.156229, 0.245766, 0.06571, 0.070203, 0.127565, 0.131932, 0.124564, 0.115237, 0.137709]"
Fc1cnccc1C1NCCc2ccc(Cl)c(F)c21,"[-0.133403, 0.206018, -0.035201, -0.315953, 0.075005, -0.169772, -0.023062, 0.122669, -0.443348, 0.022094, -0.192389, 0.094546, -0.154376, -0.13351, 0.025714, -0.102497, 0.187533, -0.130908, -0.104509, 0.116019, 0.086387, 0.126378, 0.053762, 0.266243, 0.042659, 0.074204, 0.09664, 0.095653, 0.11878, 0.12862]"
ClC(Cl)=C(S(=O)(=O)c1ccccc1)NC(=O)OC,"[-0.037935, 0.098822, -0.01573, -0.042885, 1.024372, -0.549443, -0.538117, -0.11557, -0.083931, -0.085899, -0.059259, -0.087758, -0.078047, -0.427772, 0.709531, -0.56795, -0.28335, -0.11953, 0.123681, 0.117693, 0.113274, 0.118419, 0.126282, 0.339707, 0.112639, 0.104969, 0.103785]"
[O-][N+](=O)c1c(Cn2cncc2)c2oc3c(cccc3)c(=O)c2cc1,"[-0.36383, 0.580815, -0.370232, 0.044863, -0.034685, -0.071223, 0.027249, 0.082738, -0.411004, -0.047553, -0.141267, 0.212694, -0.186108, 0.252615, -0.143001, -0.060047, -0.11639, -0.039188, -0.20602, 0.413702, -0.470144, -0.115214, -0.045654, -0.137537, 0.112588, 0.110923, 0.114494, 0.117543, 0.117477, 0.120743, 0.118211, 0.115976, 0.143736, 0.132603, 0.140126]"
O=C(OCc1ccccc1)N1C(=O)CCC1C(=O)NC#N,"[-0.561714, 0.693393, -0.267115, 0.030047, 0.067764, -0.140655, -0.093425, -0.109095, -0.09541, -0.157354, -0.287779, 0.566909, -0.49411, -0.266329, -0.144593, 0.013775, 0.534274, -0.483982, -0.408114, 0.439156, -0.500693, 0.087939, 0.089497, 0.11687, 0.105376, 0.101389, 0.103459, 0.110146, 0.136856, 0.133204, 0.104195, 0.110406, 0.0931, 0.37261]"
S=C(NN=C1c2c(F)c(F)c(F)c(F)c2-c2c1cccc2)N,"[-0.527062, 0.453864, -0.206655, -0.142194, 0.132989, -0.111359, 0.175563, -0.107603, 0.079273, -0.095499, 0.084208, -0.098258, 0.150548, -0.10906, -0.081249, 0.064424, -0.0196, -0.120654, -0.097364, -0.081483, -0.130572, -0.634156, 0.280358, 0.103414, 0.111197, 0.112719, 0.118895, 0.342166, 0.353153]"
O=c1oc(-c2c(F)cccc2F)nn1-c1cc(C(F)(F)F)ccn1,"[-0.506988, 0.642658, -0.280664, 0.380235, -0.243946, 0.322291, -0.134514, -0.254802, -0.001402, -0.253386, 0.315481, -0.131353, -0.307972, -0.063137, 0.345196, -0.214765, -0.049237, 0.756894, -0.249245, -0.247812, -0.238242, -0.159497, 0.122972, -0.364132, 0.153829, 0.123244, 0.153287, 0.144403, 0.136101, 0.104505]"
O=c1[nH]c(=O)c(C#CC(=O)c2ccc(OC)cc2)c[nH]1,"[-0.583199, 0.691615, -0.489427, 0.558879, -0.513068, -0.128624, -0.021403, -0.195707, 0.46329, -0.485375, -0.076312, -0.055653, -0.239943, 0.284481, -0.203795, -0.132745, -0.213886, -0.068703, 0.136532, -0.370194, 0.363631, 0.116437, 0.123829, 0.099799, 0.09991, 0.111515, 0.133573, 0.101937, 0.135949, 0.356657]"
O=c1nc[nH]c(O)c1-c1ccc(Br)cc1,"[-0.549088, 0.544509, -0.486771, 0.280633, -0.389023, 0.460142, -0.468963, -0.303926, 0.111136, -0.117889, -0.14689, 0.11487, -0.152536, -0.142638, -0.106664, 0.10574, 0.342557, 0.416878, 0.115036, 0.12353, 0.128429, 0.120929]"
O=C(NCCCn1ccnc1)C12C3CCC(O3)C1C1CCC2O1,"[-0.556533, 0.523261, -0.439783, 0.044172, -0.179842, -0.027491, 0.010226, -0.142715, -0.048677, -0.420892, 0.079947, -0.118616, 0.155419, -0.190756, -0.19676, 0.178472, -0.344177, -0.133043, 0.175859, -0.195222, -0.194044, 0.160686, -0.342389, 0.297596, 0.062611, 0.080711, 0.091151, 0.087676, 0.091684, 0.090764, 0.130401, 0.116242, 0.112293, 0.067091, 0.083422, 0.089177, 0.086075, 0.085713, 0.066575, 0.086703, 0.066751, 0.085508, 0.08573, 0.086021, 0.089249, 0.063751]"
[O-][N+](=O)c1c(N2CCCCCC2)nc(C2CC2)nc1NC1CC1,"[-0.453588, 0.59214, -0.437553, -0.256263, 0.331864, -0.078246, -0.030977, -0.140157, -0.12648, -0.131902, -0.141147, -0.021422, -0.503131, 0.44177, -0.097408, -0.212921, -0.212371, -0.536578, 0.403291, -0.352399, 0.144578, -0.263814, -0.262443, 0.078838, 0.078866, 0.084435, 0.082309, 0.070865, 0.066722, 0.067271, 0.067764, 0.086167, 0.082515, 0.084844, 0.067569, 0.102945, 0.114872, 0.114775, 0.116319, 0.116662, 0.291159, 0.080748, 0.11931, 0.124491, 0.120578, 0.125133]"
Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12,"[-0.400526, 0.264936, -0.274247, -0.3109, 0.33407, -0.255517, 0.296897, -0.401184, -0.408108, 0.052117, -0.328946, 0.124146, 0.0175, -0.124312, -0.102454, -0.054876, -0.218307, 0.233908, -0.134743, 0.176356, -0.39263, -0.166854, 0.128718, 0.130796, 0.128415, 0.039242, 0.117921, 0.120189, 0.117845, 0.113419, 0.121305, 0.12421, 0.134132, 0.117518, 0.116307, 0.14896, 0.133054, 0.13864, 0.143003]"
Cc1nc2cccc(S(C)(=O)=O)c2n1-c1ccccc1,"[-0.425671, 0.395411, -0.501097, 0.150247, -0.123893, -0.112538, -0.093226, -0.187952, 1.151085, -0.522599, -0.594729, -0.610302, 0.098586, -0.148612, 0.152245, -0.164402, -0.091901, -0.091354, -0.086333, -0.1114, 0.155802, 0.143463, 0.143285, 0.12757, 0.115515, 0.123657, 0.191927, 0.180976, 0.157081, 0.122402, 0.105929, 0.106878, 0.111499, 0.132452]"
COc1ccc(F)c(CCCN)c1Br,"[-0.127117, -0.203613, 0.198559, -0.207091, -0.207031, 0.219888, -0.154164, -0.028113, -0.149577, -0.169867, 0.081907, -0.714446, -0.036513, -0.090092, 0.098613, 0.112897, 0.097772, 0.12912, 0.143006, 0.089613, 0.080922, 0.070111, 0.077072, 0.05683, 0.055806, 0.288951, 0.286557]"
O=C(OCc1ccccc1)[C@H]1[C@H]2[C@@H](N(C(=O)CO)C(=O)C2)CC1,"[-0.520303, 0.59528, -0.297671, 0.02621, 0.058594, -0.143019, -0.091708, -0.103545, -0.09691, -0.140559, -0.148121, -0.019396, 0.089356, -0.272802, 0.514684, -0.498756, -0.021327, -0.524488, 0.570028, -0.487129, -0.310565, -0.189743, -0.122827, 0.08835, 0.082022, 0.110609, 0.104697, 0.104434, 0.104721, 0.109872, 0.10062, 0.083253, 0.061308, 0.087289, 0.095209, 0.367341, 0.137, 0.13654, 0.095775, 0.087952, 0.088226, 0.089501]"
CC(C)NC(=O)C1Cn2ccnc2C2(CCN(C3CCOC3)CC2)O1,"[-0.393101, 0.261952, -0.391708, -0.430919, 0.487274, -0.563458, 0.065073, -0.078643, 0.008319, -0.144559, -0.059081, -0.403831, 0.18031, 0.252086, -0.244042, -0.004512, -0.255917, 0.086239, -0.212355, 0.085197, -0.312039, 0.020389, -0.02022, -0.225591, -0.33067, 0.118028, 0.111211, 0.117318, 0.058195, 0.119472, 0.112172, 0.113112, 0.292429, 0.089003, 0.102766, 0.093213, 0.131796, 0.117053, 0.104533, 0.084243, 0.056232, 0.067954, 0.028324, 0.084609, 0.088403, 0.044329, 0.045459, 0.049644, 0.058958, 0.073299, 0.061141, 0.106689, 0.094224]"
Cc1ccc(C)c(-c2cc(C(C)(C)N)c(O)nn2)c1,"[-0.372406, 0.156476, -0.164587, -0.158147, 0.117658, -0.370111, -0.022689, 0.164025, -0.155101, -0.051354, 0.376377, -0.428358, -0.410537, -0.754398, 0.391155, -0.472763, -0.320711, -0.190944, -0.197805, 0.115919, 0.115386, 0.118021, 0.105147, 0.107361, 0.118336, 0.118654, 0.116038, 0.134514, 0.118537, 0.116175, 0.113513, 0.118163, 0.115587, 0.125792, 0.286862, 0.300513, 0.40878, 0.110923]"
Clc1[n+]([O-])c2[nH]c(=O)c(=O)[nH]c2c(C)c1Cl,"[-0.038813, 0.07957, 0.252271, -0.479964, 0.158215, -0.351515, 0.449796, -0.476971, 0.444508, -0.478524, -0.337811, 0.078317, 0.042585, -0.362033, 0.000188, -0.049732, 0.340914, 0.323362, 0.133669, 0.135728, 0.13624]"
O=C(OC)C#CC(O/C=C/C(=O)OC)C1CCCCC1,"[-0.510892, 0.654248, -0.252528, -0.128489, -0.228864, 0.005182, 0.165455, -0.204518, 0.170531, -0.396688, 0.617994, -0.549376, -0.278649, -0.120138, -0.025835, -0.153014, -0.114449, -0.125855, -0.115404, -0.152608, 0.106872, 0.107056, 0.115014, 0.085963, 0.096684, 0.164964, 0.0983, 0.104949, 0.097512, 0.068369, 0.073049, 0.071263, 0.068304, 0.068628, 0.0674, 0.064381, 0.064693, 0.068192, 0.073192, 0.079115]"
O=C1N=CN=C2c3c(nc(N4CCOCC4)c4c3CCCC4)SC12,"[-0.47115, 0.592461, -0.494593, 0.328714, -0.423603, 0.313459, -0.160054, 0.202763, -0.414248, 0.313358, -0.18758, -0.073604, 0.040141, -0.292717, 0.035194, -0.066972, -0.081647, 0.136562, -0.1697, -0.118447, -0.125299, -0.147708, -0.025054, -0.223336, 0.089769, 0.093865, 0.072088, 0.051303, 0.082119, 0.054777, 0.079403, 0.076742, 0.087319, 0.095862, 0.093117, 0.073429, 0.07497, 0.075677, 0.076898, 0.082036, 0.083308, 0.170379]"
O=C(NC)CCC(=O)C1=C(NC)CC(C)(C)CC1=O,"[-0.603363, 0.560958, -0.380355, -0.16033, -0.256738, -0.236241, 0.48097, -0.507722, -0.384794, 0.320062, -0.254042, -0.184686, -0.269278, 0.253155, -0.388606, -0.390151, -0.315404, 0.46407, -0.525051, 0.293618, 0.113695, 0.090581, 0.091624, 0.112503, 0.11342, 0.110461, 0.110947, 0.293136, 0.102398, 0.121515, 0.106332, 0.119579, 0.106354, 0.112678, 0.105193, 0.117189, 0.113835, 0.108148, 0.110038, 0.110475, 0.113826]"
O=C(CN1CCC(C(=O)NCc2ccco2)CC1)NC1CCCC1,"[-0.635309, 0.548535, -0.178613, -0.200804, -0.029276, -0.16468, -0.095289, 0.542136, -0.585245, -0.420775, -0.035347, 0.186042, -0.265451, -0.209019, 0.011249, -0.16604, -0.158105, -0.022983, -0.44654, 0.190954, -0.186729, -0.112339, -0.114256, -0.180304, 0.116612, 0.088217, 0.057986, 0.075692, 0.08821, 0.078483, 0.086423, 0.301187, 0.106861, 0.097414, 0.15945, 0.145847, 0.119266, 0.089072, 0.087226, 0.05421, 0.064088, 0.285589, 0.054519, 0.078724, 0.08437, 0.065279, 0.063107, 0.064408, 0.062326, 0.074957, 0.078661]"
C=C(C)Cn1cnc2c(=O)[nH]c(Nc3ccc(Cl)cc3)nc(=O)c12,"[-0.413571, 0.191415, -0.382454, -0.095131, 0.037612, 0.119235, -0.376905, -0.008008, 0.554049, -0.501927, -0.467385, 0.575961, -0.437366, 0.21795, -0.164983, -0.137648, 0.139178, -0.136851, -0.133486, -0.170814, -0.581108, 0.553951, -0.504944, -0.047937, 0.137182, 0.142196, 0.118984, 0.127125, 0.123207, 0.116669, 0.098446, 0.126965, 0.330023, 0.331708, 0.130124, 0.129662, 0.133169, 0.125708]"
C[C@@H]1CCC(N=Nc2ccccc2)=C2N(C)C=C(C(=O)O)C(=O)N12,"[-0.384337, 0.173206, -0.181735, -0.167363, -0.002323, -0.130318, -0.225861, 0.169319, -0.164478, -0.088673, -0.114798, -0.085893, -0.16928, 0.205, 0.014232, -0.227493, 0.099457, -0.316883, 0.669908, -0.556307, -0.575381, 0.509438, -0.511613, -0.188478, 0.12509, 0.112758, 0.121887, 0.074012, 0.088709, 0.098949, 0.092618, 0.086834, 0.109239, 0.104527, 0.103113, 0.105267, 0.114442, 0.121235, 0.123168, 0.115322, 0.130368, 0.423118]"
CN(Cc1ccc(C#N)o1)C(C)(C)c1ccc2c(c1)OCO2,"[-0.22629, -0.19028, -0.107197, 0.250504, -0.245991, -0.165228, 0.139004, 0.238199, -0.41621, -0.180294, 0.259612, -0.402903, -0.409978, 0.032963, -0.161695, -0.201504, 0.146229, 0.157894, -0.236684, -0.259207, 0.231024, -0.258711, 0.081633, 0.099459, 0.101003, 0.10311, 0.085274, 0.160785, 0.159427, 0.123531, 0.117382, 0.109852, 0.113348, 0.117604, 0.12198, 0.107937, 0.133899, 0.129384, 0.067439, 0.073695]"
Cc1ncc(CNc2ccc(C3N=c4ccccc4=N3)cc2)cn1,"[-0.441017, 0.473278, -0.418984, 0.093854, -0.025514, -0.007237, -0.405564, 0.237656, -0.2225, -0.114421, 0.017709, 0.220316, -0.40152, 0.203803, -0.153924, -0.05785, -0.060064, -0.156131, 0.206403, -0.403183, -0.116592, -0.214025, 0.103512, -0.419734, 0.143616, 0.143176, 0.137171, 0.097247, 0.075809, 0.067752, 0.27354, 0.114783, 0.108296, 0.095696, 0.124779, 0.112719, 0.114652, 0.126033, 0.107175, 0.12063, 0.098653]"
Brc1cc(C2=NN(C(=S)NCC)CC2)ccc1,"[-0.132102, 0.118579, -0.177301, 0.047602, 0.183708, -0.251062, 0.039663, 0.351004, -0.648203, -0.33369, 0.076706, -0.359646, -0.028471, -0.216777, -0.127122, -0.066081, -0.136913, 0.12355, 0.299815, 0.061656, 0.060812, 0.112805, 0.112891, 0.120202, 0.089402, 0.090271, 0.11749, 0.117108, 0.114179, 0.114722, 0.125201]"
CCC(=O)CNS(=O)(=O)c1ccc(C(C)=O)cc1,"[-0.311748, -0.213845, 0.500645, -0.452917, -0.103953, -0.53526, 1.161486, -0.581092, -0.579192, -0.089406, -0.081812, -0.079387, -0.024832, 0.511511, -0.470393, -0.48094, -0.093238, -0.076568, 0.104895, 0.105409, 0.105118, 0.114215, 0.111841, 0.101231, 0.104834, 0.312398, 0.12804, 0.122617, 0.150709, 0.148343, 0.147025, 0.119821, 0.124446]"
O=C(Nc1ncccc1O)c1nc(Br)cs1,"[-0.498792, 0.541931, -0.409871, 0.277309, -0.355565, 0.05788, -0.127423, -0.198091, 0.19992, -0.474137, 0.053745, -0.34151, 0.214799, -0.083865, -0.266888, 0.154635, 0.313961, 0.091655, 0.11841, 0.136526, 0.40784, 0.187532]"
CCOc1ccc2c(ccc(=O)n2CC(C)(C)N)c1,"[-0.360952, 0.120045, -0.256054, 0.245176, -0.173526, -0.162815, 0.135547, 0.027937, -0.064888, -0.252006, 0.492471, -0.577573, -0.127157, -0.128302, 0.37141, -0.40241, -0.410983, -0.7347, -0.286314, 0.116233, 0.114734, 0.111868, 0.056552, 0.056969, 0.132009, 0.115956, 0.123797, 0.14028, 0.085065, 0.096725, 0.122098, 0.111221, 0.115497, 0.112974, 0.112651, 0.119456, 0.292446, 0.287521, 0.121041]"
O=C(NCCCC)/C(NC(=O)C)=C/c1ccccc1,"[-0.544541, 0.499226, -0.42296, 0.03576, -0.15807, -0.070157, -0.329901, 0.083915, -0.430755, 0.649915, -0.587, -0.481381, -0.226275, 0.112664, -0.142207, -0.092892, -0.105081, -0.090978, -0.146094, 0.303587, 0.063555, 0.077496, 0.07904, 0.068925, 0.063108, 0.061301, 0.100528, 0.10097, 0.099504, 0.315723, 0.157069, 0.145304, 0.146348, 0.126744, 0.108896, 0.10777, 0.10456, 0.104144, 0.11224]"
COC(=O)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F,"[-0.118116, -0.262159, 0.654304, -0.560505, -0.28146, 0.139177, -0.158715, -0.133428, -0.004133, -0.210407, -0.149979, 0.736769, -0.231766, -0.228959, -0.237168, 0.721267, -0.240046, -0.22414, -0.222973, 0.110866, 0.106664, 0.107676, 0.090184, 0.135246, 0.133991, 0.109059, 0.104269, 0.114485]"
Cc1cc(CC(=O)O)c2oc(-c3ccoc3)cc(=O)c2c1,"[-0.37012, 0.155711, -0.181053, 0.029973, -0.310351, 0.704827, -0.556454, -0.563973, 0.187033, -0.184946, 0.293949, -0.079998, -0.22745, 0.033055, -0.113964, 0.026146, -0.366662, 0.447351, -0.521834, -0.126397, -0.146651, 0.122075, 0.120046, 0.11694, 0.120105, 0.146946, 0.138228, 0.423759, 0.154501, 0.126436, 0.121081, 0.160734, 0.120957]"
CC(C)(C)OC(=O)c1ncnc(O)c1OCc1ccccc1,"[-0.43698, 0.448014, -0.442937, -0.424226, -0.31882, 0.592558, -0.493131, 0.053647, -0.389889, 0.266768, -0.471623, 0.410563, -0.47614, 0.042066, -0.197597, 0.022831, 0.064081, -0.127961, -0.088568, -0.106232, -0.098445, -0.152333, 0.128572, 0.126779, 0.126163, 0.125066, 0.125084, 0.131098, 0.124262, 0.124186, 0.123751, 0.08768, 0.418793, 0.079562, 0.082551, 0.102634, 0.105182, 0.102759, 0.103651, 0.106582]"
CCOC(=O)c1cn(N)c(C(=O)OCC)c1C(C)C,"[-0.36534, 0.127248, -0.298209, 0.590714, -0.546261, -0.230081, -0.072112, 0.232543, -0.56769, -0.158628, 0.550224, -0.558015, -0.244256, 0.116816, -0.364721, 0.049902, 0.102581, -0.365796, -0.36635, 0.113858, 0.114463, 0.113931, 0.064275, 0.05942, 0.137704, 0.297283, 0.303597, 0.069103, 0.070943, 0.118292, 0.118678, 0.11728, 0.0668, 0.098978, 0.102119, 0.099888, 0.100315, 0.09777, 0.102732]"
[O-][n+]1c([C@@H]2c3c(ccc(C#N)c3)OC(C)(C)C2)cccc1,"[-0.528313, 0.327283, 0.093249, -0.038746, -0.047626, 0.247203, -0.206566, -0.092331, 0.015919, 0.279063, -0.470251, -0.129704, -0.271309, 0.386692, -0.424796, -0.428449, -0.255463, -0.153621, -0.091372, -0.113819, -0.07101, 0.090354, 0.141637, 0.122639, 0.124603, 0.12422, 0.126119, 0.12882, 0.134504, 0.129672, 0.124729, 0.099703, 0.116023, 0.128222, 0.11948, 0.128041, 0.135202]"
NC(=O)c1ccc(Br)cc1Br,"[-0.686021, 0.607089, -0.574047, -0.091209, -0.061155, -0.137711, 0.132735, -0.113409, -0.180009, 0.102907, -0.098059, 0.341114, 0.35626, 0.127049, 0.131559, 0.142909]"
S1CON2[C@@H](c3[nH]c4c(cccc4)c3CC2)[C@H](O)C1,"[-0.195277, 0.024214, -0.201328, -0.055954, -0.019838, 0.104512, -0.333503, 0.171609, -0.040335, -0.132034, -0.139943, -0.113007, -0.205536, -0.087836, -0.150051, -0.065459, 0.208304, -0.541601, -0.211828, 0.088921, 0.096953, 0.077174, 0.307156, 0.102932, 0.097943, 0.099052, 0.120564, 0.083814, 0.097107, 0.067904, 0.08459, 0.03833, 0.383298, 0.126612, 0.112538]"
O=C1CC2C(=O)c3ccccc3C2(c2ccccc2)O1,"[-0.531476, 0.639894, -0.289321, -0.157852, 0.426529, -0.456793, -0.086037, -0.069603, -0.098171, -0.054511, -0.112158, 0.01247, 0.205304, 0.016169, -0.140752, -0.089368, -0.104704, -0.088867, -0.128939, -0.309525, 0.150176, 0.146554, 0.121983, 0.117283, 0.11408, 0.112608, 0.11836, 0.109154, 0.106956, 0.104741, 0.106033, 0.109784]"
O=C(O)Cc1c(Br)ccc(Cl)c1Cl,"[-0.5579, 0.694872, -0.551133, -0.320004, 0.045391, 0.06551, -0.097784, -0.119332, -0.121023, 0.096714, -0.099078, 0.041717, -0.05889, 0.42532, 0.141163, 0.14447, 0.130545, 0.13944]"
O=C1C=C2C(C)(C=C1)C1C(CC(CO)(C)CC1)CC2,"[-0.516233, 0.497139, -0.330377, 0.133499, 0.108874, -0.366029, -0.061765, -0.258495, -0.046171, 0.015176, -0.218625, 0.156477, 0.058622, -0.543309, -0.377532, -0.163928, -0.161738, -0.155771, -0.169195, 0.131522, 0.119768, 0.115904, 0.120764, 0.102472, 0.131788, 0.061852, 0.050154, 0.073803, 0.076637, 0.038376, 0.044868, 0.374307, 0.10829, 0.104731, 0.102553, 0.079814, 0.071471, 0.075381, 0.075864, 0.069937, 0.078347, 0.095157, 0.095623]"
CC(NC(=O)c1ccc2c(c1)NC(=O)CCS2)c1ccncc1,"[-0.390446, 0.174282, -0.442894, 0.534929, -0.551679, -0.017538, -0.126759, -0.102594, -0.021234, 0.201385, -0.197729, -0.452203, 0.588824, -0.569059, -0.255017, -0.111725, -0.124011, 0.098896, -0.196853, 0.104287, -0.358273, 0.100011, -0.200036, 0.122969, 0.115707, 0.126828, 0.074655, 0.29296, 0.115369, 0.114364, 0.139216, 0.332035, 0.132059, 0.116897, 0.103828, 0.115606, 0.125227, 0.08368, 0.083987, 0.120049]"
CC1CCCN(C(=O)c2cc(CCC(=O)N3CCCC3)cn2C)C1,"[-0.362248, 0.06513, -0.160483, -0.141513, -0.023692, -0.171582, 0.459874, -0.582706, -0.02977, -0.290925, 0.034461, -0.123545, -0.255273, 0.50493, -0.587851, -0.173169, -0.009909, -0.138317, -0.134579, -0.016746, -0.176327, 0.086809, -0.233769, -0.053536, 0.106391, 0.104173, 0.103819, 0.050631, 0.06903, 0.072928, 0.07769, 0.083911, 0.070033, 0.062173, 0.140355, 0.089053, 0.082646, 0.099964, 0.107668, 0.071609, 0.060317, 0.075406, 0.080444, 0.080121, 0.075688, 0.063889, 0.060517, 0.119984, 0.103584, 0.121502, 0.121976, 0.068423, 0.090806]"
CCc1nc2c(s1)CN(C(CC)C(=O)O)CC2,"[-0.31691, -0.136843, 0.215583, -0.419498, 0.170438, -0.079346, -0.035825, -0.042853, -0.198845, -0.031728, -0.118997, -0.318652, 0.645229, -0.550728, -0.557551, -0.027758, -0.203438, 0.108495, 0.109628, 0.101406, 0.096017, 0.106373, 0.074593, 0.093008, 0.087607, 0.081101, 0.082238, 0.101662, 0.103739, 0.093917, 0.41759, 0.082436, 0.068979, 0.10584, 0.093094]"
Clc1nccn2c(C3CCC3)nc(I)c12,"[-0.083702, 0.277667, -0.360224, 0.020188, -0.058354, 0.018822, 0.260449, -0.043836, -0.163228, -0.124264, -0.144494, -0.405702, 0.080716, -0.048556, -0.033237, 0.115597, 0.127884, 0.080303, 0.083231, 0.080388, 0.077679, 0.074963, 0.085649, 0.082062]"
Cc1nc2c(s1)CCCC2N1CC2(CCNCC2)CCC1=O,"[-0.396691, 0.271202, -0.40571, 0.093464, -0.021944, -0.046137, -0.144805, -0.110055, -0.182104, 0.09032, -0.190127, -0.076994, 0.128886, -0.215783, 0.017414, -0.452625, 0.033179, -0.203969, -0.167028, -0.253997, 0.527901, -0.597549, 0.139482, 0.146278, 0.139768, 0.091012, 0.092425, 0.064089, 0.0822, 0.084908, 0.091832, 0.071134, 0.079207, 0.062607, 0.081484, 0.074142, 0.049781, 0.067331, 0.238926, 0.040297, 0.048547, 0.083105, 0.087169, 0.081133, 0.081652, 0.110109, 0.114534]"
CCOC(=O)C1(C)CN(C(=O)OC(C)(C)C)CC1=O,"[-0.374654, 0.123084, -0.283793, 0.577828, -0.512514, -0.071147, -0.362021, -0.05586, -0.237465, 0.674295, -0.576544, -0.353241, 0.454479, -0.438575, -0.441638, -0.427144, -0.160241, 0.467456, -0.437624, 0.118313, 0.116205, 0.121896, 0.066184, 0.072047, 0.123491, 0.12152, 0.125575, 0.102387, 0.091743, 0.126981, 0.127184, 0.122435, 0.127282, 0.127084, 0.12534, 0.123494, 0.123001, 0.123922, 0.11858, 0.130657]"
s1c(-c2cc(N3NC(=O)NC(C)C3)ccc2)ccc1,"[0.052641, -0.005085, 0.088406, -0.218163, 0.151771, -0.085972, -0.405231, 0.659567, -0.643296, -0.487017, 0.21025, -0.392833, -0.117558, -0.17566, -0.07477, -0.149333, -0.17588, -0.115232, -0.198175, 0.118941, 0.30183, 0.326522, 0.037732, 0.125009, 0.12034, 0.117542, 0.104717, 0.080189, 0.116732, 0.111264, 0.112028, 0.132083, 0.125942, 0.150699]"
CN1CCC2(CCCN2c2snc(Cl)c2C#N)CC1,"[-0.231013, -0.178251, -0.02372, -0.233401, 0.24538, -0.198144, -0.140995, -0.005812, -0.118142, 0.13972, 0.150152, -0.41569, 0.284634, -0.061464, -0.220777, 0.288161, -0.47674, -0.232348, -0.010438, 0.09929, 0.076715, 0.099179, 0.032138, 0.07844, 0.098293, 0.093328, 0.095243, 0.101514, 0.098395, 0.082926, 0.086994, 0.089181, 0.108131, 0.083763, 0.045738, 0.069621]"
CCOC(=O)Nc1cc2c(c(N)n1)N=C(c1ccccc1)C(C)N2,"[-0.364342, 0.12919, -0.332917, 0.721088, -0.577432, -0.471402, 0.438028, -0.430202, 0.24841, -0.083743, 0.41647, -0.649628, -0.584471, -0.348874, 0.171496, 0.028716, -0.124142, -0.094392, -0.103234, -0.092784, -0.138479, 0.152452, -0.394238, -0.367769, 0.115411, 0.114712, 0.115919, 0.064595, 0.065642, 0.328492, 0.143872, 0.340358, 0.326843, 0.106924, 0.105369, 0.104542, 0.10525, 0.108713, 0.053911, 0.124111, 0.116415, 0.118955, 0.292166]"
CCOC(=O)c1sc(NC(=O)C=C(C)C)cc1C,"[-0.363521, 0.120118, -0.27052, 0.577428, -0.565853, -0.256941, 0.058236, 0.200585, -0.391941, 0.582721, -0.506576, -0.390559, 0.298168, -0.3938, -0.392269, -0.325419, 0.195369, -0.362325, 0.113168, 0.113696, 0.113871, 0.065942, 0.064829, 0.31985, 0.13158, 0.128055, 0.133884, 0.122735, 0.119864, 0.128907, 0.126808, 0.145909, 0.121558, 0.122089, 0.114352]"
CCC(O)Cn1ncnc1-c1cccnc1SC,"[-0.314236, -0.16539, 0.23822, -0.556756, -0.133508, 0.110697, -0.330337, 0.14597, -0.464403, 0.230624, -0.072007, -0.049617, -0.165108, 0.109232, -0.347023, 0.171392, -0.034826, -0.343628, 0.097005, 0.104776, 0.101108, 0.072653, 0.077813, 0.053557, 0.372692, 0.099324, 0.09465, 0.122845, 0.129465, 0.124474, 0.09262, 0.136454, 0.15496, 0.136308]"
O=C(O)c1cn2c3c(c(Cl)c(F)cc3c1=O)SCC2,"[-0.577934, 0.659581, -0.53724, -0.294888, 0.078665, 0.003747, 0.110127, -0.056649, 0.001701, -0.044288, 0.25294, -0.131268, -0.215191, -0.064222, 0.399668, -0.503865, -0.036049, -0.174612, -0.031583, 0.388401, 0.127434, 0.160489, 0.149575, 0.12367, 0.098298, 0.113492]"
O=C1O[C@@H]2[C@H]3C(C)=CC[C@H]3[C@@](O)(C)C[C@H](OC(=O)C)[C@H]2C1=C,"[-0.521182, 0.563299, -0.292288, 0.158209, -0.096166, 0.119551, -0.370577, -0.201186, -0.138893, -0.090431, 0.370673, -0.593902, -0.433725, -0.28341, 0.19967, -0.316857, 0.687901, -0.548911, -0.503173, -0.132182, -0.022335, -0.258657, 0.056208, 0.080254, 0.119441, 0.120011, 0.111208, 0.113077, 0.084062, 0.068738, 0.066805, 0.374492, 0.130761, 0.121829, 0.118546, 0.104413, 0.108503, 0.04959, 0.162687, 0.164063, 0.152222, 0.105548, 0.146059, 0.146056]"
O[C@]1(C=Cc2ccccc2)CCOC[C@H]1NCc1ccccc1,"[-0.570338, 0.311908, -0.181905, -0.134001, 0.106641, -0.150276, -0.095548, -0.108793, -0.095793, -0.143287, -0.270581, 0.073279, -0.298256, 0.013347, 0.039273, -0.43704, -0.035679, 0.080214, -0.15316, -0.092673, -0.109898, -0.092505, -0.146006, 0.367584, 0.09805, 0.103041, 0.108063, 0.102313, 0.103362, 0.104606, 0.108662, 0.098035, 0.097458, 0.047807, 0.070662, 0.055042, 0.075254, 0.051873, 0.238288, 0.076027, 0.073138, 0.104072, 0.100546, 0.099137, 0.100755, 0.107303]"
Cc1ccc(C2CC3CCC(C2c2cc(C)no2)N3C)cc1,"[-0.369978, 0.14743, -0.158207, -0.136278, 0.064194, -0.011016, -0.21251, 0.117209, -0.187563, -0.185677, 0.097025, -0.122362, 0.234554, -0.363308, 0.280486, -0.382858, -0.313383, -0.082446, -0.231031, -0.226691, -0.147827, -0.160984, 0.114485, 0.115192, 0.114134, 0.107387, 0.103428, 0.060383, 0.085365, 0.080332, 0.056312, 0.07625, 0.082591, 0.080737, 0.074338, 0.064016, 0.087049, 0.164461, 0.134603, 0.133256, 0.134583, 0.100451, 0.098187, 0.079763, 0.101065, 0.102854]"
COC(=O)CC1=NC(Cc2ccccc2)COC1=O,"[-0.124106, -0.260851, 0.638256, -0.530636, -0.352846, 0.171524, -0.313462, 0.106481, -0.221013, 0.105815, -0.156662, -0.089843, -0.111477, -0.094271, -0.15627, 0.002377, -0.263443, 0.528032, -0.4874, 0.106092, 0.111159, 0.102909, 0.149236, 0.156425, 0.081838, 0.102761, 0.095991, 0.110025, 0.104159, 0.102812, 0.104087, 0.106101, 0.095929, 0.080272]"
Cn1c2ccccc2n2c(-c3ccccc3)cc(=O)c(C#N)c12,"[-0.212131, -0.028972, 0.092822, -0.181203, -0.086124, -0.103834, -0.157704, 0.088027, -0.075343, 0.186627, 0.029934, -0.123388, -0.085596, -0.091485, -0.084782, -0.12325, -0.329098, 0.440301, -0.546849, -0.262666, 0.310393, -0.4798, 0.250907, 0.128583, 0.128249, 0.132482, 0.128334, 0.110622, 0.114545, 0.109692, 0.115812, 0.110846, 0.109144, 0.108954, 0.115966, 0.159986]"
S(=O)(=O)(OC1=NN(C(=O)Nc2ccccc2)C(C)(C)C1)C,"[1.319972, -0.559661, -0.556842, -0.377788, 0.430214, -0.377081, -0.15739, 0.617253, -0.554914, -0.438993, 0.260052, -0.212779, -0.083183, -0.139916, -0.079045, -0.206918, 0.340206, -0.426538, -0.420111, -0.312364, -0.537396, 0.297857, 0.122649, 0.104301, 0.102336, 0.103294, 0.125809, 0.12335, 0.125053, 0.129483, 0.122984, 0.127523, 0.118999, 0.137236, 0.134215, 0.198801, 0.197681, 0.20165]"
Cc1nonc1OCCNC(=O)C1CC2(CCNCC2)CN1C,"[-0.365193, 0.153656, -0.239977, 0.067544, -0.330734, 0.265462, -0.205341, 0.043113, -0.004033, -0.420461, 0.520122, -0.561408, -0.014082, -0.218848, 0.153017, -0.213016, 0.021203, -0.447795, 0.022262, -0.216335, -0.092695, -0.177297, -0.227697, 0.145244, 0.131845, 0.146901, 0.084364, 0.0883, 0.091169, 0.089411, 0.302427, 0.058759, 0.069467, 0.093944, 0.071, 0.074388, 0.060768, 0.059942, 0.230508, 0.049774, 0.061348, 0.07341, 0.087418, 0.068021, 0.073036, 0.103962, 0.097898, 0.07523]"
Cn1nc(C2CC2)c(I)c1N,"[-0.233193, 0.148033, -0.389391, 0.15675, -0.038229, -0.223616, -0.224079, -0.241364, -0.047488, 0.256393, -0.681046, 0.113678, 0.115119, 0.127304, 0.095194, 0.114081, 0.103334, 0.113383, 0.103825, 0.313115, 0.318198]"
Cc1ccc(NC(=O)c2nnc(CN(C)c3cnn(C)c3)s2)cc1,"[-0.372726, 0.141621, -0.145611, -0.183753, 0.234045, -0.387614, 0.515335, -0.519215, -4e-06, -0.190323, -0.242922, 0.16326, -0.082278, -0.140454, -0.227568, 0.061562, -0.102755, -0.337216, 0.233278, -0.253994, -0.1888, 0.089137, -0.197403, -0.150308, 0.116291, 0.116624, 0.115369, 0.111796, 0.126332, 0.297766, 0.104251, 0.117056, 0.104323, 0.110247, 0.087209, 0.128523, 0.117317, 0.136525, 0.120706, 0.141321, 0.123316, 0.10973]"
CCC(C)(NC(=O)NC(C)c1c(C)nn(C)c1C)c1ccccc1,"[-0.320452, -0.160214, 0.297491, -0.416286, -0.526948, 0.686205, -0.599304, -0.524527, 0.234114, -0.396313, -0.211742, 0.195923, -0.377137, -0.424113, 0.15666, -0.23931, 0.119055, -0.377791, 0.027968, -0.133973, -0.096248, -0.105944, -0.097213, -0.137638, 0.091953, 0.10048, 0.103953, 0.076337, 0.092958, 0.114109, 0.12879, 0.113095, 0.290679, 0.281225, 0.058379, 0.107694, 0.115488, 0.115113, 0.130211, 0.124303, 0.122355, 0.112008, 0.109504, 0.134409, 0.122758, 0.12807, 0.130605, 0.106905, 0.103314, 0.101836, 0.105105, 0.106105]"
CCN(C(=O)c1ccn(-c2ccc3ccccn23)n1)C(C)C,"[-0.361254, 0.023728, -0.184399, 0.456892, -0.565389, 0.063647, -0.24402, -0.072494, 0.144475, 0.112822, -0.227788, -0.263886, 0.147827, -0.165627, -0.094884, -0.162877, -0.008593, 0.019038, -0.308456, 0.208939, -0.393134, -0.389899, 0.112781, 0.11148, 0.103412, 0.05834, 0.076274, 0.158788, 0.142789, 0.148958, 0.140919, 0.131235, 0.109363, 0.125767, 0.10022, 0.064, 0.116263, 0.105069, 0.118969, 0.113174, 0.119523, 0.108009]"
O=c1n(-c2ccc(Cl)cc2)c(=O)n2n1C1C=CC2C1,"[-0.498061, 0.569996, -0.273161, 0.216162, -0.16282, -0.144176, 0.147217, -0.142732, -0.142635, -0.16596, 0.570525, -0.496686, -0.21188, -0.200356, 0.124711, -0.145294, -0.14122, 0.127212, -0.261968, 0.132702, 0.130541, 0.130517, 0.136755, 0.101379, 0.135116, 0.131099, 0.100143, 0.124457, 0.108419]"
Cc1cnc(N2CCC3(CC2)CC(N(C)C)C3)nc1,"[-0.360381, 0.011373, 0.088928, -0.477053, 0.462468, -0.171769, -0.010091, -0.203495, 0.175272, -0.200203, -0.007781, -0.26465, 0.134057, -0.180877, -0.228521, -0.226535, -0.261452, -0.477209, 0.090171, 0.115837, 0.118448, 0.119163, 0.095265, 0.073951, 0.067148, 0.09488, 0.086012, 0.083457, 0.096794, 0.064414, 0.069662, 0.087478, 0.093439, 0.024374, 0.075052, 0.099236, 0.098879, 0.073944, 0.098502, 0.098311, 0.085882, 0.092709, 0.09491]"
CC(=O)N1CCC(=C2CC(=O)Nc3ccccc32)CC1,"[-0.471643, 0.564085, -0.592621, -0.19228, -0.011731, -0.189443, 0.057607, -0.020975, -0.294548, 0.595508, -0.572396, -0.421098, 0.196673, -0.207547, -0.083215, -0.128484, -0.115461, -0.034304, -0.191142, -0.014675, 0.147257, 0.144659, 0.141098, 0.061169, 0.073545, 0.099264, 0.102064, 0.131076, 0.12358, 0.319651, 0.123123, 0.104689, 0.105362, 0.104489, 0.097026, 0.093791, 0.091347, 0.064501]"
S(=O)(=O)(Nc1c2nsnc2ccc1C)c1ccc(C)cc1,"[1.181995, -0.549948, -0.561292, -0.527024, 0.143954, 0.108519, -0.344659, 0.363348, -0.40274, 0.207773, -0.195667, -0.111987, 0.046022, -0.362306, -0.135997, -0.074643, -0.152157, 0.186476, -0.38325, -0.156686, -0.072098, 0.314767, 0.129583, 0.113453, 0.121463, 0.129266, 0.119315, 0.124181, 0.120426, 0.128686, 0.122905, 0.124653, 0.119821, 0.123847]"
Cc1c(C)c(O)c(CN2CCN(c3ccncc3)CC2)c(C)c1O,"[-0.343103, 0.00404, -0.038808, -0.337597, 0.177156, -0.493364, -0.083668, -0.042948, -0.196704, -0.058685, -0.047703, -0.148734, 0.229422, -0.278397, 0.10928, -0.408504, 0.103044, -0.271072, -0.040151, -0.048353, -0.012655, -0.346571, 0.162246, -0.492027, 0.110541, 0.110778, 0.122003, 0.100569, 0.121801, 0.121298, 0.378532, 0.068583, 0.062686, 0.086022, 0.064111, 0.069341, 0.089998, 0.117524, 0.081399, 0.083167, 0.119017, 0.083369, 0.067916, 0.071656, 0.060526, 0.100668, 0.115993, 0.119089, 0.377264]"
O=S(=O)(NC1COC(CO)C1O)c1ccc(F)cc1,"[-0.570514, 1.171202, -0.596066, -0.577767, 0.101832, 0.012562, -0.321005, 0.097746, 0.062422, -0.55153, 0.1478, -0.566473, -0.137449, -0.040124, -0.218112, 0.329871, -0.15942, -0.220287, -0.034461, 0.309441, 0.061849, 0.068687, 0.073994, 0.050583, 0.055667, 0.059863, 0.391052, 0.055951, 0.380581, 0.130781, 0.151793, 0.155734, 0.123796]"
COc1ccnc2c1c(=O)n(Cc1cccnc1)c(=O)n2C,"[-0.140371, -0.15844, 0.328696, -0.331312, 0.164204, -0.425252, 0.342417, -0.305848, 0.519184, -0.510138, -0.241709, -0.043881, 0.032996, -0.087389, -0.147257, 0.085296, -0.345986, 0.047291, 0.575546, -0.552326, -0.140647, -0.20241, 0.106306, 0.105632, 0.118793, 0.139696, 0.093979, 0.103752, 0.101494, 0.120211, 0.119112, 0.082995, 0.092071, 0.112841, 0.128282, 0.112172]"
C=C1C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(C)=C[C@@H](O)[C@H]12,"[-0.421648, 0.156342, -0.260622, 0.244329, -0.552166, -0.123941, -0.078435, -0.33435, 0.58849, -0.530422, -0.304283, 0.146128, -0.102191, 0.153653, -0.368448, -0.304929, 0.259676, -0.582561, -0.089817, 0.135202, 0.137341, 0.096503, 0.099181, 0.02218, 0.374569, 0.086864, 0.108915, 0.111107, 0.110706, 0.115572, 0.055376, 0.083159, 0.114089, 0.123976, 0.123347, 0.125304, 0.026001, 0.375776, 0.080026]"
C=CCNC(=O)NC1(C(=O)O)[C@H](C)CCC[C@H]1C,"[-0.350531, -0.057139, 0.042261, -0.483311, 0.67426, -0.589159, -0.498313, 0.087846, 0.629513, -0.546933, -0.519338, 0.016946, -0.366655, -0.152866, -0.120501, -0.154927, 0.030795, -0.368417, 0.137308, 0.133844, 0.094533, 0.068387, 0.092065, 0.311198, 0.280714, 0.415411, 0.066385, 0.106803, 0.106464, 0.098097, 0.066469, 0.077353, 0.075447, 0.058132, 0.070548, 0.079056, 0.063117, 0.110621, 0.102016, 0.1125]"
Cc1ccc(I)c(S(=O)(=O)O)c1,"[-0.379697, 0.171442, -0.11205, -0.107432, 0.054488, -0.051437, -0.131894, 1.271663, -0.576501, -0.60159, -0.623274, -0.129396, 0.127229, 0.128435, 0.12387, 0.124894, 0.123659, 0.458176, 0.129415]"
CC(C)Oc1c(O)ccc(C(O)CN)c1-c1ccc(O)cc1,"[-0.400601, 0.297076, -0.407672, -0.280594, 0.09546, 0.220275, -0.478401, -0.250013, -0.127641, -0.04835, 0.182193, -0.562491, 0.015935, -0.680406, -0.068746, 0.044623, -0.109147, -0.223399, 0.328528, -0.507619, -0.251521, -0.088763, 0.106933, 0.113192, 0.119481, 0.025264, 0.112749, 0.119262, 0.111927, 0.403832, 0.124781, 0.104478, 0.025746, 0.369935, 0.075319, 0.06196, 0.281644, 0.274925, 0.107102, 0.131227, 0.397822, 0.123211, 0.110483]"
Cc1ccn2c(NC(=O)C(C)Cc3c(C)nn(C)c3C)nnc2c1,"[-0.375057, 0.191968, -0.215061, 0.039423, -0.065774, 0.355966, -0.457804, 0.552356, -0.515644, -0.056074, -0.352204, -0.144764, -0.17004, 0.183751, -0.379788, -0.413839, 0.162761, -0.241674, 0.104539, -0.378768, -0.292039, -0.333288, 0.265259, -0.257085, 0.125266, 0.124401, 0.123926, 0.13104, 0.11882, 0.295398, 0.083909, 0.109075, 0.110113, 0.114738, 0.093024, 0.096266, 0.130405, 0.124024, 0.111764, 0.112745, 0.134483, 0.115037, 0.136844, 0.125086, 0.129664, 0.146853]"
Cc1nn(C)c(N(C)C)c1C1C(C(=O)O)CC(=O)N1C(C)C(C)C,"[-0.375208, 0.212873, -0.403841, 0.14139, -0.236863, 0.131012, -0.128704, -0.221934, -0.222358, -0.227916, 0.12381, -0.14068, 0.66936, -0.565094, -0.535457, -0.277397, 0.529396, -0.567435, -0.234449, 0.158931, -0.389193, 0.071688, -0.3638, -0.359569, 0.120327, 0.131408, 0.125143, 0.110611, 0.134802, 0.1135, 0.104106, 0.0809, 0.105701, 0.10529, 0.107891, 0.081727, 0.040515, 0.103701, 0.422559, 0.127964, 0.126004, 0.044224, 0.125313, 0.113589, 0.112547, 0.048471, 0.107544, 0.105022, 0.096831, 0.105818, 0.109079, 0.100848]"
O=C(OCc1ccccc1)N1CCCC(CO)(CO)C1,"[-0.596583, 0.650728, -0.300186, 0.037255, 0.071437, -0.156468, -0.092638, -0.109462, -0.098316, -0.140861, -0.225922, -0.020459, -0.146548, -0.178438, 0.037338, 0.053585, -0.537421, 0.065555, -0.549061, -0.070341, 0.08048, 0.084773, 0.110009, 0.104276, 0.103936, 0.105507, 0.103125, 0.070534, 0.083217, 0.078184, 0.078617, 0.076308, 0.07984, 0.057545, 0.070913, 0.369877, 0.041691, 0.063498, 0.376368, 0.078491, 0.089616]"
CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](C/C=C/C#N)[C@@H]2S1(=O)=O,"[-0.400004, 0.07242, -0.385513, -0.039166, 0.658907, -0.524247, -0.527386, -0.232702, 0.490607, -0.450205, -0.116685, -0.146419, 0.008534, -0.178428, 0.322706, -0.463209, -0.09876, 1.012385, -0.558686, -0.55277, 0.123327, 0.136518, 0.146214, 0.125958, 0.136347, 0.139843, 0.115308, 0.432968, 0.126637, 0.114446, 0.113938, 0.113343, 0.152585, 0.131189]"
CN(CC1=NS(=O)(=O)c2ccccc2N1)c1ccccc1,"[-0.229281, -0.125867, -0.13193, 0.441143, -0.589106, 1.190817, -0.577555, -0.575239, -0.20335, -0.061192, -0.115106, -0.054569, -0.195965, 0.250972, -0.385306, 0.175307, -0.209169, -0.075936, -0.138749, -0.071654, -0.203737, 0.098451, 0.109224, 0.114756, 0.112298, 0.127622, 0.121384, 0.11781, 0.114057, 0.134747, 0.298527, 0.112155, 0.104689, 0.104559, 0.104998, 0.110194]"
NC(=O)c1noc2c1CN(CC1CCCN3CCCCC13)CC2,"[-0.69241, 0.597217, -0.551328, 0.015064, -0.239133, -0.062094, 0.20231, -0.10249, -0.04387, -0.206274, -0.062782, -0.034153, -0.146081, -0.148005, -0.017365, -0.255285, -0.026509, -0.153437, -0.113105, -0.180914, 0.093662, -0.026458, -0.229226, 0.363579, 0.340889, 0.094016, 0.081736, 0.046738, 0.068375, 0.051542, 0.07136, 0.070437, 0.07432, 0.065413, 0.040225, 0.065175, 0.050808, 0.060282, 0.071416, 0.070722, 0.064626, 0.064156, 0.076198, 0.072665, 0.029103, 0.074487, 0.081784, 0.111207, 0.121404]"
P(=O)(OC(C)C)(OC(C)C)C(O)c1cc2c(cc1)OCO2,"[1.150472, -0.75061, -0.462938, 0.341152, -0.40633, -0.405736, -0.450185, 0.330304, -0.402071, -0.407522, -0.032556, -0.497417, 0.043857, -0.238725, 0.162025, 0.153616, -0.197963, -0.146811, -0.258892, 0.223625, -0.2578, 0.038476, 0.117226, 0.123578, 0.113865, 0.123245, 0.121049, 0.117211, 0.043338, 0.124944, 0.112299, 0.119315, 0.122351, 0.110032, 0.127269, 0.100862, 0.368035, 0.140545, 0.138697, 0.098683, 0.074436, 0.075048]"
CCOC(=O)c1c(N)n(-c2ccccc2N)c2nc3ccccc3nc12,"[-0.372965, 0.122829, -0.281649, 0.606347, -0.5752, -0.386674, 0.419346, -0.609027, -0.180333, 0.052182, -0.150044, -0.142876, -0.070487, -0.2179, 0.239898, -0.639689, 0.255327, -0.396904, 0.158413, -0.166772, -0.098701, -0.094947, -0.161967, 0.150764, -0.366422, 0.174103, 0.117314, 0.113198, 0.115527, 0.068122, 0.058761, 0.352519, 0.350584, 0.126485, 0.108647, 0.108452, 0.125306, 0.330351, 0.311563, 0.1181, 0.106578, 0.104455, 0.117386]"
Cc1nc2ccccc2nc1COC(=O)C1(O)CCCCC1,"[-0.406787, 0.252382, -0.370461, 0.161518, -0.156466, -0.083033, -0.083052, -0.156617, 0.155722, -0.316736, 0.141194, 0.006131, -0.261793, 0.520471, -0.515026, 0.223835, -0.560632, -0.194017, -0.112256, -0.127271, -0.107734, -0.218158, 0.134095, 0.136599, 0.136736, 0.120229, 0.111093, 0.110889, 0.121668, 0.092528, 0.102557, 0.382749, 0.091359, 0.089051, 0.071773, 0.06734, 0.068558, 0.06576, 0.067912, 0.068482, 0.088148, 0.08126]"
Cc1cc(C)nc(Nc2nc(=O)cc(O)s2)n1,"[-0.412426, 0.39946, -0.352369, 0.368193, -0.413866, -0.291148, 0.502303, -0.381273, 0.3808, -0.51556, 0.609574, -0.574823, -0.470871, 0.274827, -0.465891, -0.085523, -0.494544, 0.141744, 0.140611, 0.138169, 0.149987, 0.148334, 0.14894, 0.136194, 0.354411, 0.142128, 0.422617]"
CCC(C)C(C)NC(=O)NC(C)(C(=O)O)C1CC1,"[-0.326428, -0.106253, 0.017912, -0.356533, 0.18963, -0.390095, -0.520139, 0.686845, -0.592308, -0.530136, 0.194275, -0.397572, 0.620489, -0.554898, -0.511455, -0.083185, -0.221033, -0.230366, 0.1019, 0.100993, 0.098057, 0.064269, 0.063641, 0.046428, 0.105215, 0.100793, 0.10363, 0.054903, 0.109388, 0.109384, 0.116046, 0.300607, 0.292688, 0.117396, 0.126641, 0.13064, 0.421135, 0.089304, 0.122216, 0.111927, 0.109142, 0.11491]"
Cc1nc2ccccc2n(C(C(=O)O)C(C)C)c1=O,"[-0.398435, 0.226762, -0.353594, 0.130269, -0.137182, -0.113519, -0.064719, -0.189698, 0.126431, -0.133709, -0.045402, 0.643758, -0.560183, -0.535621, 0.094972, -0.368173, -0.369157, 0.400436, -0.482611, 0.140279, 0.135005, 0.139077, 0.121455, 0.111554, 0.111156, 0.117448, 0.10669, 0.430212, 0.066705, 0.106268, 0.11033, 0.108696, 0.115672, 0.104893, 0.103932]"
O=C1C2=Nc3ccccc3C(O)N2c2ccccc21,"[-0.416617, 0.367657, 0.231205, -0.407481, 0.19756, -0.150049, -0.085036, -0.093992, -0.11838, -0.084395, 0.338077, -0.562491, -0.206759, 0.187096, -0.196482, -0.037097, -0.140183, -0.049233, -0.14431, 0.123947, 0.11005, 0.109309, 0.114449, 0.053189, 0.38759, 0.128217, 0.112019, 0.110911, 0.121229]"
S(=O)(=O)(c1ccccc1)c1c2c(F)c(F)ccc2[nH]c1C(=O)N,"[1.075744, -0.575167, -0.592464, -0.102237, -0.069101, -0.087546, -0.061123, -0.088182, -0.087697, -0.242634, -0.090441, 0.133292, -0.111123, 0.161433, -0.135483, -0.190019, -0.171672, 0.18642, -0.265864, 0.093101, 0.570517, -0.584619, -0.670683, 0.12414, 0.117059, 0.109945, 0.116929, 0.1185, 0.14904, 0.13554, 0.333915, 0.339866, 0.360616]"
CC(=O)c1cc(Br)sc1Br,"[-0.464698, 0.529972, -0.482399, -0.088254, -0.175626, 0.012277, -0.037449, 0.115752, 0.006331, -0.007798, 0.14821, 0.147715, 0.149662, 0.146307]"
CC1CNC(C)(c2c(O)ccc3ccccc23)CO1,"[-0.397314, 0.22498, -0.055082, -0.486204, 0.25707, -0.421778, -0.143644, 0.276991, -0.46671, -0.232552, -0.116166, 0.044796, -0.136271, -0.117023, -0.089955, -0.152661, 0.05395, 0.002785, -0.312348, 0.112311, 0.114774, 0.116453, 0.02567, 0.056068, 0.080312, 0.234971, 0.114351, 0.113059, 0.120374, 0.391739, 0.125347, 0.113725, 0.107811, 0.103727, 0.102679, 0.103388, 0.079324, 0.05105]"
Fc1ccc(N2CCN(c3nc([N+]([O-])=O)nn3C)CC2)cc1,"[-0.17068, 0.280088, -0.216639, -0.155355, 0.156172, -0.209723, -0.051264, -0.035637, -0.227237, 0.350185, -0.495854, 0.277876, 0.574043, -0.347222, -0.348426, -0.356727, 0.139136, -0.23804, -0.047507, -0.046479, -0.161281, -0.219318, 0.139809, 0.123115, 0.09334, 0.060571, 0.096227, 0.072048, 0.141436, 0.128747, 0.125128, 0.077504, 0.086881, 0.061148, 0.089989, 0.113773, 0.140172]"
CN(C)C(C(=O)O)c1cc(Br)cs1,"[-0.240914, -0.130635, -0.233502, -0.057655, 0.649516, -0.526983, -0.545367, -0.005189, -0.209994, 0.100371, -0.107638, -0.247706, 0.114857, 0.108577, 0.106293, 0.078721, 0.103932, 0.083144, 0.111327, 0.109589, 0.424333, 0.142185, 0.172738]"
N#CCSc1nnc(N)n1CCOc1ccc(Cl)cc1,"[-0.443536, 0.348008, -0.179796, -0.035423, 0.165187, -0.293973, -0.377573, 0.44293, -0.685126, -0.131073, -0.039984, 0.034368, -0.242479, 0.256209, -0.222617, -0.128941, 0.125622, -0.151634, -0.133751, -0.190671, 0.162879, 0.161938, 0.339624, 0.347423, 0.101926, 0.107086, 0.076488, 0.068912, 0.129473, 0.127629, 0.126718, 0.134156]"
CC=CCC(=O)N1C[C@@H](c2ccc(C)cc2)[C@H](N(C)C)C1,"[-0.327395, -0.05446, -0.119705, -0.25569, 0.517066, -0.572408, -0.188792, -0.042577, -0.075892, 0.070458, -0.146327, -0.161421, 0.147116, -0.373021, -0.157245, -0.149255, 0.073246, -0.160702, -0.230302, -0.223366, -0.080714, 0.110743, 0.110988, 0.109499, 0.09576, 0.0911, 0.119261, 0.10194, 0.080355, 0.072113, 0.078389, 0.103592, 0.104137, 0.11661, 0.115422, 0.115408, 0.108706, 0.104622, 0.059257, 0.100453, 0.0765, 0.102923, 0.108003, 0.076352, 0.103058, 0.079621, 0.066574]"
CNc1nnc(-n2nc(C)c(Br)c2C)nn1,"[-0.168614, -0.307256, 0.419863, -0.239829, -0.16882, 0.315518, 0.044378, -0.35366, 0.231668, -0.37804, -0.146877, -0.065558, 0.173044, -0.387523, -0.174196, -0.244153, 0.121328, 0.103262, 0.10513, 0.316315, 0.131102, 0.13966, 0.129248, 0.13882, 0.133377, 0.131811]"
[O-][N+](=O)c1c(C(=O)Nc2c(OC)cccc2)n(C)nc1,"[-0.383168, 0.603002, -0.38497, -0.07083, -0.038353, 0.508247, -0.512626, -0.387865, 0.136869, 0.173627, -0.194544, -0.130502, -0.235862, -0.083927, -0.125779, -0.169023, 0.238956, -0.254398, -0.276095, -0.025248, 0.27965, 0.099927, 0.111201, 0.097982, 0.123906, 0.106993, 0.108036, 0.127977, 0.135431, 0.135486, 0.133817, 0.152083]"
C[C@@H](c1cccs1)N1Cc2ccc(F)cc2C1=N,"[-0.382094, 0.15253, -0.027384, -0.169022, -0.119715, -0.194537, 0.056313, -0.211206, -0.073095, 0.049673, -0.104965, -0.219917, 0.293757, -0.164286, -0.233774, -0.031226, 0.384905, -0.72624, 0.112865, 0.122567, 0.124538, 0.070604, 0.126765, 0.121169, 0.149837, 0.088973, 0.089571, 0.120149, 0.142629, 0.146778, 0.303839]"
O=C(c1ccco1)N(Cc1ccccn1)c1nc2ccccc2s1,"[-0.471006, 0.453697, 0.069264, -0.161832, -0.197234, 0.057427, -0.126117, -0.160735, -0.093973, 0.226589, -0.18309, -0.028302, -0.155598, 0.096744, -0.369959, 0.285661, -0.442281, 0.19463, -0.166719, -0.100111, -0.111106, -0.125613, -0.037243, -0.000855, 0.156874, 0.150228, 0.128602, 0.117956, 0.104844, 0.12285, 0.110563, 0.118137, 0.082808, 0.123449, 0.1062, 0.107443, 0.117807]"
Cc1cc(C)c2c3c(oc2n1)C(=O)N(c1ccccc1)CC(=O)N3,"[-0.413174, 0.356561, -0.299821, 0.216105, -0.382501, -0.200373, 0.140323, -0.031225, -0.174851, 0.374031, -0.45208, 0.444501, -0.514244, -0.15323, 0.176379, -0.160136, -0.086187, -0.114082, -0.08341, -0.18368, -0.163833, 0.565106, -0.541689, -0.388098, 0.133474, 0.132127, 0.135696, 0.133048, 0.13458, 0.132075, 0.131512, 0.126435, 0.107688, 0.105883, 0.107737, 0.117408, 0.112084, 0.133114, 0.326748]"
Cl/C(=C/Cn1c(N2CCCC2)nc2n(C)c(=O)[nH]c(=O)c12)C,"[-0.166207, 0.21364, -0.233698, 0.005428, -0.051069, 0.377726, -0.23231, -0.018958, -0.139284, -0.14548, -0.014812, -0.505763, 0.273498, -0.150334, -0.193096, 0.638154, -0.59554, -0.483583, 0.533453, -0.558876, -0.191876, -0.392529, 0.129531, 0.092423, 0.111689, 0.063399, 0.075236, 0.076746, 0.078487, 0.076953, 0.074353, 0.082512, 0.064215, 0.123208, 0.11218, 0.124677, 0.343718, 0.124845, 0.141679, 0.135663]"
NC(=O)Cn1c2ccccc2c2nc3n(c(=O)c12)CCS3,"[-0.696228, 0.620507, -0.587637, -0.169718, -0.008419, 0.131473, -0.189041, -0.075338, -0.128696, -0.098575, -0.066264, 0.150101, -0.425927, 0.283432, -0.144752, 0.44754, -0.551362, -0.108295, 0.009786, -0.150595, -0.054057, 0.350927, 0.328651, 0.122745, 0.12387, 0.123529, 0.108101, 0.106458, 0.115213, 0.094295, 0.100136, 0.121245, 0.116894]"
Cn1ncc(S(=O)(=O)Cc2ccccc2)c(Br)c1=O,"[-0.25518, 0.136667, -0.205963, 1e-05, -0.111023, 1.089181, -0.566849, -0.567354, -0.348209, 0.116192, -0.139672, -0.090708, -0.092285, -0.091383, -0.135494, -0.012438, 0.00643, 0.412526, -0.530852, 0.134321, 0.130896, 0.138878, 0.115411, 0.154354, 0.155564, 0.117315, 0.108915, 0.108055, 0.108489, 0.114205]"
Cc1ccn(-c2nc3ccccc3c(C(=O)O)c2C)n1,"[-0.385159, 0.255891, -0.289983, -0.056521, 0.107078, 0.263349, -0.416903, 0.212414, -0.167093, -0.078661, -0.093034, -0.132289, 0.007834, -0.105982, 0.669129, -0.536309, -0.540059, 0.068578, -0.369605, -0.336138, 0.128708, 0.127944, 0.130889, 0.151831, 0.131303, 0.123771, 0.109538, 0.109759, 0.106221, 0.42564, 0.130983, 0.12429, 0.122586]"
Cc1cnn(-c2nc(Br)c(Br)s2)c1,"[-0.353611, 0.081054, -0.035356, -0.274757, 0.123997, 0.252117, -0.371737, 0.163611, -0.050978, -0.08402, -0.004061, 0.059516, -0.158672, 0.123602, 0.125005, 0.123864, 0.134806, 0.14562]"
O=C(OC)C1=NN[C@H](C(=O)OC)[C@H]1c1ccccc1,"[-0.514051, 0.557233, -0.244742, -0.129325, 0.01616, -0.192242, -0.24589, -0.01043, 0.566497, -0.51407, -0.23857, -0.128817, -0.088044, 0.075595, -0.145371, -0.087234, -0.107318, -0.089917, -0.14577, 0.106099, 0.106766, 0.114274, 0.2749, 0.101635, 0.107236, 0.115752, 0.108014, 0.097017, 0.110365, 0.105553, 0.104787, 0.104676, 0.10923]"
NC1=NC(c2ccco2)C(CC(=O)O)=C(c2ccc(Cl)cc2)N1,"[-0.708703, 0.580841, -0.592613, 0.107999, 0.182747, -0.245509, -0.202296, 0.009176, -0.169973, -0.092015, -0.304565, 0.70816, -0.560946, -0.554941, 0.135611, 0.029029, -0.098418, -0.15821, 0.160474, -0.145573, -0.162562, -0.10936, -0.438926, 0.336691, 0.326303, 0.072518, 0.146108, 0.138548, 0.111997, 0.12618, 0.135251, 0.417919, 0.121571, 0.13376, 0.129493, 0.116167, 0.318066]"
S(C(SC)=NNC(=O)c1c(O)cccc1)C,"[-0.053726, 0.088223, -0.054203, -0.341597, -0.149985, -0.25599, 0.517434, -0.518314, -0.213241, 0.345355, -0.49196, -0.224284, -0.044672, -0.139688, -0.078281, -0.343991, 0.154804, 0.141304, 0.140405, 0.250965, 0.386632, 0.133967, 0.107037, 0.107193, 0.099915, 0.137374, 0.158047, 0.141276]"
COCc1nc2ncc3c(=O)n(C(C)(CO)CO)ccc3n2n1,"[-0.134889, -0.2396, -0.02078, 0.321809, -0.509846, 0.421124, -0.3941, 0.162191, -0.217616, 0.481744, -0.524559, -0.122782, 0.188591, -0.426479, 0.033133, -0.533417, 0.025755, -0.521768, 0.084166, -0.285578, 0.228272, 0.061782, -0.354786, 0.081187, 0.084994, 0.100343, 0.096865, 0.085399, 0.103149, 0.124743, 0.123957, 0.138761, 0.077591, 0.078591, 0.383722, 0.074859, 0.080539, 0.371595, 0.124431, 0.14691]"
COC(=O)c1cc2c(c(OC)c1Br)OCO2,"[-0.128112, -0.254842, 0.586165, -0.513756, -0.079938, -0.23772, 0.182418, 0.036368, 0.132341, -0.180228, -0.120654, -0.032471, -0.084966, -0.237468, 0.226152, -0.242434, 0.114427, 0.107006, 0.105006, 0.157136, 0.100501, 0.101252, 0.110343, 0.07967, 0.073805]"
CN(CCCl)P(=O)(O)OCC1CCCC1,"[-0.200069, -0.388358, -0.001742, -0.05115, -0.21497, 1.363945, -0.816155, -0.671826, -0.470688, 0.071596, 0.005362, -0.159071, -0.11438, -0.114393, -0.159884, 0.095753, 0.097399, 0.11813, 0.091703, 0.095166, 0.11578, 0.115275, 0.448063, 0.069912, 0.072674, 0.066112, 0.070991, 0.071608, 0.063593, 0.062476, 0.061233, 0.061586, 0.072649, 0.07168]"
Cc1nn(CCC(=O)NC(C#N)C(N)=O)c(C)c1Br,"[-0.373936, 0.208044, -0.383918, 0.101067, -0.021939, -0.290392, 0.597572, -0.55533, -0.439735, 0.015012, 0.270479, -0.4183, 0.591367, -0.67428, -0.54497, 0.138641, -0.377746, -0.16303, -0.081622, 0.133733, 0.125339, 0.124294, 0.090674, 0.100043, 0.131212, 0.126109, 0.319609, 0.13398, 0.354894, 0.364488, 0.133764, 0.131843, 0.133037]"
CC(=O)N[C@@H]1[C@@H](O)C(C)=C(C(=O)O)O[C@H]1[C@@H](C)CCC(N)=O,"[-0.47995, 0.625156, -0.603101, -0.447756, 0.018925, 0.171948, -0.534422, -0.025979, -0.352644, -0.002353, 0.628996, -0.503796, -0.528686, -0.231993, 0.124463, 0.020645, -0.358471, -0.140854, -0.269153, 0.645947, -0.703977, -0.608898, 0.141709, 0.151033, 0.159392, 0.306428, 0.085677, 0.048388, 0.369344, 0.115109, 0.126233, 0.123829, 0.41513, 0.059929, 0.060437, 0.113705, 0.109801, 0.101532, 0.080985, 0.077594, 0.120658, 0.100273, 0.348295, 0.340472]"
CCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1ccncc1,"[-0.363701, 0.123337, -0.276128, 0.577272, -0.5878, -0.386392, 0.4847, -0.648165, -0.234651, 0.210234, -0.188432, -0.120283, 0.056206, -0.14105, -0.101771, -0.089422, -0.138824, 0.04457, -0.09262, -0.003781, 0.118484, -0.193863, 0.097651, -0.365838, 0.095495, -0.191371, 0.114177, 0.11553, 0.115343, 0.067333, 0.060877, 0.353844, 0.34665, 0.133231, 0.11309, 0.111125, 0.10593, 0.108829, 0.100327, 0.077022, 0.112218, 0.080388, 0.083464, 0.116763]"
Cn1ccn(-c2cc(O)c(Cl)cc2Cl)c1=O,"[-0.203763, -0.079468, -0.124959, -0.118336, -0.176228, 0.154412, -0.254495, 0.270813, -0.470636, 0.023247, -0.093151, -0.185891, 0.064946, -0.085917, 0.53578, -0.583319, 0.123632, 0.104589, 0.113463, 0.139833, 0.140928, 0.161744, 0.393217, 0.149559]"
O=C(N)c1c(N[C@H]2C(C)(C)C[C@@](O)(C)C2)c2n(nc1)ccc2,"[-0.587247, 0.605496, -0.715568, -0.287734, 0.236434, -0.327475, 0.111933, 0.191383, -0.385766, -0.38258, -0.291385, 0.415574, -0.605746, -0.441814, -0.273809, 0.001361, 0.199907, -0.332555, 0.058688, -0.108698, -0.179374, -0.223348, 0.339676, 0.350684, 0.272408, 0.058557, 0.110345, 0.110752, 0.107265, 0.113285, 0.114243, 0.118185, 0.096196, 0.096443, 0.381397, 0.115572, 0.120448, 0.120054, 0.102091, 0.101804, 0.09909, 0.132637, 0.134695, 0.126497]"
CCC(C)(C)N(C)CC(=O)Nc1ccc(S(N)(=O)=O)cc1,"[-0.31856, -0.145818, 0.290739, -0.416214, -0.401234, -0.180765, -0.224173, -0.169667, 0.562592, -0.583395, -0.455365, 0.251959, -0.17738, -0.056991, -0.13955, 1.233303, -0.828984, -0.597612, -0.597343, -0.053743, -0.162595, 0.101698, 0.099751, 0.104735, 0.077138, 0.070051, 0.11466, 0.112443, 0.118333, 0.11547, 0.110526, 0.113002, 0.103726, 0.089852, 0.081165, 0.094745, 0.115164, 0.327495, 0.13154, 0.121989, 0.361048, 0.3609, 0.118323, 0.127039]"
COc1ccc(SC)c2c1CC1C(C2)OC(C)CN1C,"[-0.132575, -0.194159, 0.21631, -0.250851, -0.105779, -0.017698, -0.114623, -0.346593, 0.052222, -0.048685, -0.206092, 0.053972, 0.16722, -0.229308, -0.344259, 0.236128, -0.398341, -0.111613, -0.194139, -0.227199, 0.097392, 0.096944, 0.109441, 0.121443, 0.106099, 0.128109, 0.126846, 0.143669, 0.092273, 0.090912, 0.05242, 0.042875, 0.090696, 0.099811, 0.02286, 0.117559, 0.110104, 0.115059, 0.068226, 0.090995, 0.071661, 0.101439, 0.099234]"
NC(c1ccccc1I)C(F)(F)F,"[-0.66941, -0.012725, 0.014173, -0.124465, -0.087684, -0.076236, -0.120753, 0.021473, -0.08602, 0.724366, -0.254144, -0.235592, -0.247723, 0.310695, 0.291515, 0.097274, 0.111138, 0.112614, 0.113506, 0.117998]"
CCOC(=O)CC1(C)NC(C(=O)O)C(C)(C)S1,"[-0.364795, 0.124016, -0.290382, 0.636181, -0.556179, -0.364938, 0.333788, -0.435509, -0.469039, -0.035452, 0.657361, -0.545639, -0.542568, 0.231581, -0.397249, -0.403924, -0.198766, 0.114897, 0.115915, 0.115732, 0.065984, 0.064085, 0.128771, 0.133781, 0.125803, 0.123341, 0.125649, 0.272982, 0.082882, 0.429613, 0.126346, 0.112221, 0.120275, 0.12644, 0.123269, 0.113529]"
CN1C(c2ccccc2)CC(=O)C(N)C1c1ccccc1,"[-0.226258, -0.206749, 0.095811, 0.053662, -0.136214, -0.096024, -0.11214, -0.093018, -0.155493, -0.312328, 0.476279, -0.468419, 0.033412, -0.683356, 0.032154, 0.067251, -0.137319, -0.091602, -0.104072, -0.095286, -0.134753, 0.07528, 0.098319, 0.105098, 0.049236, 0.100512, 0.102892, 0.101746, 0.099282, 0.103753, 0.134841, 0.129165, 0.058378, 0.277522, 0.287109, 0.051069, 0.108648, 0.10436, 0.103706, 0.104179, 0.099366]"
S(=O)(=O)(ON1C(=O)NC(Cc2ccccc2)CC1=O)C,"[1.270599, -0.553593, -0.555005, -0.268663, -0.106804, 0.615226, -0.553716, -0.487572, 0.206961, -0.232887, 0.10725, -0.154552, -0.092006, -0.106919, -0.089647, -0.158658, -0.333921, 0.535045, -0.481671, -0.540379, 0.337339, 0.047791, 0.100938, 0.103121, 0.107894, 0.105296, 0.103339, 0.105191, 0.10904, 0.138294, 0.141746, 0.194514, 0.190103, 0.196307]"
CCOC(=O)c1c(N)cccc1-c1nc(C)cs1,"[-0.355065, 0.126638, -0.280122, 0.57991, -0.546033, -0.241663, 0.326208, -0.635331, -0.228661, -0.047528, -0.178052, 0.057674, 0.169034, -0.404054, 0.283717, -0.389051, -0.304133, 0.038322, 0.116199, 0.112476, 0.11406, 0.068367, 0.058604, 0.324827, 0.331925, 0.124171, 0.112352, 0.117616, 0.130434, 0.124897, 0.125555, 0.166707]"
Cc1sc(C(N)=O)cc1S(=O)(=O)Nc1ncc(C(C)C)s1,"[-0.394993, 0.140994, 0.133189, -0.124381, 0.609647, -0.688282, -0.571462, -0.109306, -0.21298, 1.191516, -0.546967, -0.556172, -0.549353, 0.334351, -0.419455, -0.029296, -0.023591, 0.109304, -0.364342, -0.361527, -0.038644, 0.156089, 0.139598, 0.149694, 0.358133, 0.338768, 0.141419, 0.352174, 0.121277, 0.060992, 0.109679, 0.10693, 0.109945, 0.111047, 0.106165, 0.109838]"
O=C(Oc1ccc(-c2[n+](C)c3n(c(OC)ccc3)c2)cc1)N(C)C,"[-0.568602, 0.651805, -0.305003, 0.293102, -0.194552, -0.102885, 0.001804, 0.11195, -0.003901, -0.21895, 0.256252, -0.030203, 0.357176, -0.185405, -0.13279, -0.292253, 0.022299, -0.236729, -0.143139, -0.100711, -0.193775, -0.135755, -0.216792, -0.21402, 0.143163, 0.117882, 0.137442, 0.132454, 0.131401, 0.116439, 0.129278, 0.116249, 0.159248, 0.132597, 0.153863, 0.167485, 0.121032, 0.147655, 0.103575, 0.113152, 0.118145, 0.111854, 0.106287, 0.121881]"
O=C1N=C(O)C(=C(NN(c2ccccc2)C)C)C(=O)N1,"[-0.590762, 0.725592, -0.65368, 0.546243, -0.482449, -0.404083, 0.390283, -0.23321, -0.043711, 0.14447, -0.180415, -0.077589, -0.111114, -0.080491, -0.181878, -0.255755, -0.411826, 0.575448, -0.57264, -0.511182, 0.422168, 0.281363, 0.118983, 0.109526, 0.104989, 0.107969, 0.122139, 0.121013, 0.126624, 0.106539, 0.158608, 0.155603, 0.125898, 0.347326]"
CC1(C)COC(c2ccccc2Cl)CN1CC1(CO)COC1,"[-0.410154, 0.261852, -0.413853, -0.012974, -0.284403, 0.143135, -0.009992, -0.116208, -0.103565, -0.082235, -0.164474, 0.105853, -0.119846, -0.115116, -0.231186, -0.077934, 0.044022, 0.072986, -0.54004, 0.00857, -0.32522, 0.01362, 0.11398, 0.118983, 0.122055, 0.112727, 0.117645, 0.119699, 0.084121, 0.059255, 0.042324, 0.114984, 0.107526, 0.107337, 0.128237, 0.072477, 0.070036, 0.074762, 0.065834, 0.043974, 0.043848, 0.372721, 0.065883, 0.067305, 0.068993, 0.062458]"
NC1NC(=O)N(C2CSC3(COP(=O)(O)OC3)O2)C=C1F,"[-0.735283, 0.281432, -0.473539, 0.641381, -0.647651, -0.228316, 0.31785, -0.221169, -0.145345, 0.214481, 0.00612, -0.457141, 1.491082, -0.833864, -0.696392, -0.435678, 0.020102, -0.32306, -0.135467, 0.109881, -0.143821, 0.304337, 0.314215, 0.074561, 0.329524, 0.088359, 0.144339, 0.13792, 0.093514, 0.104422, 0.475556, 0.090643, 0.112149, 0.124857]"
c1nc(C2CCCCO2)ncc1CN1CCOCC1,"[0.106181, -0.40795, 0.339166, 0.130249, -0.190094, -0.106171, -0.171663, 0.079395, -0.318415, -0.365152, 0.080891, -0.008511, -0.07482, -0.210129, -0.070384, 0.052598, -0.311459, 0.045178, -0.076589, 0.096086, 0.058913, 0.083876, 0.090386, 0.067633, 0.068946, 0.078925, 0.069975, 0.060008, 0.039555, 0.092161, 0.087039, 0.057299, 0.071248, 0.058698, 0.075624, 0.050248, 0.045709, 0.066652, 0.067578, 0.091123]"
Cc1nc2c(n1CC(O)CN)CCC(C(=O)O)C2,"[-0.41725, 0.333903, -0.536072, 0.107401, 0.019554, -0.081926, -0.078171, 0.218337, -0.563049, -0.009514, -0.667081, -0.164623, -0.12607, -0.136182, 0.656534, -0.532992, -0.556575, -0.180167, 0.129378, 0.126852, 0.14429, 0.081144, 0.10537, 0.036258, 0.376131, 0.075684, 0.038946, 0.278202, 0.283098, 0.090915, 0.07631, 0.086069, 0.086907, 0.094981, 0.414576, 0.097619, 0.091212]"
Nc1ccc2c(NCC(O)c3cc4ccccc4s3)ncnc2n1,"[-0.668343, 0.48096, -0.263786, -0.026144, -0.190803, 0.392194, -0.360613, -0.034766, 0.19956, -0.556294, -0.02293, -0.222941, 0.069972, -0.13984, -0.109995, -0.103717, -0.135826, 0.008804, -0.015385, -0.484176, 0.284155, -0.491135, 0.400356, -0.517493, 0.352025, 0.346616, 0.137485, 0.109953, 0.28378, 0.090547, 0.087801, 0.057351, 0.382028, 0.139186, 0.115584, 0.10529, 0.107494, 0.117745, 0.0753]"
COC(O)=CC1=NC(Nc2nc3ccccc3s2)=NC1=O,"[-0.152527, -0.205792, 0.57551, -0.453845, -0.430535, 0.237182, -0.541446, 0.553352, -0.334003, 0.33402, -0.453837, 0.194308, -0.163987, -0.102078, -0.103541, -0.124477, -0.032069, 0.006106, -0.607717, 0.509962, -0.465818, 0.11934, 0.140912, 0.110233, 0.42484, 0.157759, 0.350538, 0.124664, 0.10671, 0.107553, 0.118683]"
NCC(C(=O)O)c1sccc1Br,"[-0.672287, 0.059128, -0.153734, 0.665351, -0.548468, -0.540286, -0.031561, 0.08951, -0.167945, -0.154619, 0.033088, -0.093346, 0.273472, 0.288185, 0.048859, 0.066228, 0.114096, 0.42643, 0.158598, 0.139301]"
S=C(N(N=Cc1c(O)ccc2c1cccc2)C)N,"[-0.600847, 0.413164, 0.063304, -0.220161, 0.067113, -0.125433, 0.287033, -0.488299, -0.237558, -0.102706, 0.042863, 0.056343, -0.147005, -0.091898, -0.112128, -0.14101, -0.252653, -0.611362, 0.084329, 0.402465, 0.131051, 0.114563, 0.100282, 0.106815, 0.104999, 0.108275, 0.117861, 0.119852, 0.128167, 0.355891, 0.326692]"
COC(=O)C(O)(c1cc(C)c2cccnc2c1O)C(F)(F)F,"[-0.125867, -0.213134, 0.556179, -0.495851, 0.038888, -0.513964, -0.113707, -0.177992, 0.095332, -0.368444, -0.004042, -0.0744, -0.144883, 0.111244, -0.360475, 0.092368, 0.226283, -0.438636, 0.71743, -0.238149, -0.246799, -0.235463, 0.109209, 0.113998, 0.109949, 0.395351, 0.111869, 0.124943, 0.115546, 0.115908, 0.116716, 0.122905, 0.091412, 0.386275]"
O=c1[nH]c(NNC(C#N)c2cc(OC)c(OC)c(OC)c2)nc(C)c1,"[-0.584006, 0.594246, -0.442708, 0.535634, -0.315612, -0.287808, 0.061285, 0.280458, -0.431739, 0.065264, -0.278429, 0.194342, -0.185694, -0.130779, 0.018981, -0.206296, -0.139101, 0.181493, -0.221937, -0.135636, -0.278178, -0.567512, 0.3994, -0.40633, -0.444661, 0.332845, 0.285195, 0.263836, 0.122758, 0.134723, 0.096903, 0.100951, 0.099071, 0.092836, 0.098133, 0.108793, 0.108166, 0.093325, 0.092732, 0.136422, 0.135053, 0.130759, 0.137109, 0.155712]"
Cc1c(Cl)ccc(C(CC(=O)O)C(F)(F)F)c1F,"[-0.352135, -0.005744, 0.112255, -0.107772, -0.175318, -0.101922, -0.049684, -0.168713, -0.317634, 0.693016, -0.518104, -0.557936, 0.750937, -0.238381, -0.246065, -0.249031, 0.204111, -0.132977, 0.127866, 0.127291, 0.125664, 0.13049, 0.119377, 0.124991, 0.129173, 0.150954, 0.425289]"
Cc1cccc(O)c1NC(=O)CNC(=O)c1c(F)cccc1Cl,"[-0.368101, 0.109229, -0.197879, -0.064783, -0.264537, 0.24494, -0.489527, 0.049885, -0.401608, 0.547917, -0.526763, -0.105897, -0.395338, 0.551778, -0.555296, -0.225196, 0.306893, -0.142389, -0.239061, -0.027117, -0.185915, 0.156442, -0.099165, 0.115414, 0.12804, 0.116953, 0.109012, 0.104219, 0.127125, 0.403449, 0.308027, 0.11094, 0.112682, 0.289187, 0.147774, 0.115348, 0.133318]"
CC(C)c1cccc2cc(CC(=O)O)c(Cl)nc12,"[-0.360404, 0.09169, -0.357563, 0.019968, -0.129741, -0.093756, -0.147698, 0.032721, -0.125969, 0.030653, -0.3183, 0.694178, -0.556645, -0.56003, 0.255256, -0.108119, -0.377183, 0.159002, 0.100703, 0.105517, 0.107001, 0.055429, 0.101218, 0.106848, 0.1051, 0.106655, 0.110133, 0.11138, 0.129509, 0.137959, 0.152263, 0.422229]"
S1[C@H]([C@H]2O[C@H](n3c4ncnc(N)c4nc3)[C@H](O)[C@@H]2O)C1,"[-0.19573, -0.026721, 0.120018, -0.315272, 0.220819, -0.145213, 0.26935, -0.47931, 0.276348, -0.508036, 0.442272, -0.636189, -0.059466, -0.387399, 0.136346, 0.108633, -0.520924, 0.137178, -0.54307, -0.197922, 0.11399, 0.069304, 0.081194, 0.080441, 0.350174, 0.349898, 0.116359, 0.07811, 0.361899, 0.054961, 0.374056, 0.137232, 0.136669]"
CC(Oc1ccc(Cl)cc1Cl)c1c(C(=O)O)nnn1C,"[-0.404013, 0.205274, -0.288984, 0.189707, -0.161421, -0.140045, 0.157274, -0.126725, -0.209551, 0.066643, -0.080429, 0.06526, -0.108465, 0.642435, -0.5329, -0.516725, -0.237234, -0.137488, 0.179334, -0.248051, 0.138169, 0.130579, 0.122647, 0.067859, 0.14288, 0.132496, 0.148954, 0.41003, 0.121088, 0.137514, 0.133889]"
Cc1cc(=O)c(N)cn1-c1cccc(Cl)c1Cl,"[-0.40538, 0.26109, -0.381137, 0.370147, -0.560158, 0.129524, -0.637887, -0.151757, -0.074879, 0.118417, -0.151307, -0.05782, -0.139268, 0.104245, -0.09459, 0.014735, -0.0526, 0.144997, 0.131133, 0.12997, 0.146503, 0.321474, 0.322363, 0.123664, 0.135138, 0.117473, 0.135912]"
Cc1cc(=O)c2c(O)cc(O)c([C@H]3CCN(C)C[C@H]3O)c2o1,"[-0.435198, 0.388904, -0.409571, 0.470251, -0.555787, -0.315011, 0.377756, -0.498354, -0.418049, 0.338148, -0.444476, -0.162742, -0.020909, -0.188138, -0.027063, -0.199531, -0.232146, -0.112214, 0.220906, -0.564724, 0.234978, -0.1805, 0.152577, 0.151801, 0.149012, 0.164403, 0.385084, 0.162103, 0.411586, 0.066134, 0.081248, 0.083007, 0.073738, 0.048216, 0.08012, 0.093794, 0.101419, 0.063635, 0.05958, 0.026906, 0.379108]"
ClCC[N+](Cc1c([N+]([O-])=O)cccc1)(CCCl)C,"[-0.130445, -0.073494, -0.083455, 0.189785, -0.125339, 0.069088, 0.011695, 0.577023, -0.357788, -0.376386, -0.090388, -0.071205, -0.034275, -0.143108, -0.088347, -0.081013, -0.111891, -0.272473, 0.118187, 0.153003, 0.135306, 0.131282, 0.127766, 0.127275, 0.139181, 0.132129, 0.127343, 0.107776, 0.110347, 0.116994, 0.108337, 0.124257, 0.155526, 0.137756, 0.139552]"
N#Cc1nc(-c2ccc(Br)cc2)no1,"[-0.309294, 0.22666, 0.357691, -0.403342, 0.298804, 0.004579, -0.078342, -0.13287, 0.127198, -0.117818, -0.134412, -0.073596, -0.21553, -0.059971, 0.122252, 0.132701, 0.133322, 0.121969]"
CNc1nnc(-c2sc(C)nc2C(C)(C)C)s1,"[-0.175453, -0.310912, 0.290165, -0.342939, -0.17125, 0.128902, -0.118261, -0.021051, 0.272063, -0.394907, -0.388655, 0.161141, 0.227284, -0.381748, -0.377664, -0.377945, -0.04867, 0.118873, 0.108941, 0.096315, 0.309022, 0.141155, 0.147028, 0.140511, 0.108196, 0.111461, 0.108538, 0.100653, 0.110906, 0.10906, 0.107629, 0.108233, 0.10338]"
O=C(O)CS(=O)(=O)C(c1ccccc1)c1ccccc1,"[-0.546826, 0.731002, -0.539088, -0.453267, 1.103728, -0.566585, -0.574279, -0.215077, 0.093443, -0.139591, -0.082378, -0.097247, -0.087603, -0.139211, 0.077058, -0.147411, -0.088402, -0.097909, -0.081023, -0.137921, 0.429542, 0.170063, 0.179971, 0.121175, 0.111858, 0.105443, 0.106667, 0.105142, 0.110072, 0.112326, 0.107761, 0.107204, 0.106887, 0.114476]"
CN1C/C(=C\c2ccccn2)C(=O)[C@@H](Cc2ccccn2)C1,"[-0.224872, -0.183999, -0.061636, -0.043905, -0.153106, 0.259337, -0.188225, -0.03445, -0.156471, 0.098394, -0.376856, 0.417436, -0.465146, -0.108146, -0.20707, 0.25991, -0.173267, -0.035844, -0.166187, 0.095038, -0.39205, -0.062782, 0.102688, 0.106157, 0.08383, 0.068986, 0.096028, 0.12618, 0.123488, 0.114739, 0.119322, 0.088754, 0.09538, 0.106332, 0.092696, 0.11781, 0.109082, 0.116241, 0.079596, 0.07434, 0.082245]"
O(c1c(CC#Cc2c(N)nc(N)nc2CC)cc(OC)cc1)C,"[-0.212483, 0.172173, 0.033305, -0.105374, -0.094803, -0.144533, -0.176232, 0.470042, -0.656403, -0.605949, 0.616799, -0.681827, -0.570852, 0.302277, -0.136836, -0.314124, -0.243111, 0.237894, -0.216934, -0.131433, -0.227899, -0.214877, -0.129056, 0.107199, 0.108544, 0.339818, 0.345847, 0.347987, 0.347416, 0.084533, 0.089104, 0.10665, 0.100648, 0.10243, 0.129765, 0.106413, 0.092289, 0.092009, 0.117492, 0.119544, 0.094103, 0.091808, 0.106635]"
O=c1n(CC)c(=O)c2nc(C34C5CC(C3)CC(C4)C5)[nH]c2n1CC,"[-0.571514, 0.577439, -0.24904, 0.040687, -0.349981, 0.477294, -0.518958, -0.110787, -0.4024, 0.301346, 0.04305, -0.007962, -0.193159, 0.030581, -0.201104, -0.185086, 0.035733, -0.210887, -0.199234, -0.370269, 0.253755, -0.198432, 0.040121, -0.359214, 0.08395, 0.081209, 0.112291, 0.115998, 0.109432, 0.058793, 0.08002, 0.079054, 0.0573, 0.087317, 0.085143, 0.076489, 0.073889, 0.055143, 0.091506, 0.078552, 0.081873, 0.071903, 0.322589, 0.098571, 0.074297, 0.10788, 0.121259, 0.123564]"
Cc1oc2c(c1CC(=O)N(C)CCN(C)C)C(=O)CC(C)(C)C2,"[-0.403478, 0.210839, -0.195129, 0.260899, -0.255304, -0.030475, -0.260208, 0.505817, -0.59054, -0.118566, -0.21468, -0.052597, -0.065073, -0.139322, -0.219413, -0.229525, 0.475994, -0.480563, -0.31905, 0.255676, -0.388563, -0.394252, -0.269494, 0.144911, 0.135255, 0.132207, 0.116294, 0.123572, 0.103885, 0.117325, 0.097821, 0.079543, 0.062121, 0.062187, 0.074213, 0.081703, 0.087346, 0.093235, 0.096773, 0.094724, 0.076964, 0.115343, 0.119007, 0.108729, 0.112873, 0.111098, 0.102881, 0.115886, 0.117851, 0.118798, 0.114464]"
COc1cc(C2C3(C#N)C(=O)NC(=O)C23C#N)cc(OC)c1OC,"[-0.128448, -0.18787, 0.192085, -0.287099, 0.100544, -0.039827, -0.060909, 0.288792, -0.380829, 0.557594, -0.458995, -0.473974, 0.558066, -0.459178, -0.058979, 0.287338, -0.38018, -0.285589, 0.191402, -0.184028, -0.132119, 0.006296, -0.213759, -0.141406, 0.092562, 0.098214, 0.102939, 0.137921, 0.13826, 0.378012, 0.13751, 0.101273, 0.10254, 0.093565, 0.09974, 0.110245, 0.098292]"
S(=O)(=O)(c1c(O)cccc1)[C@@H]1C[C@]2(C)O[C@@H](CC)[C@@H](O2)C1,"[1.067332, -0.601978, -0.57671, -0.226587, 0.338762, -0.470796, -0.254733, -0.02886, -0.13852, -0.056837, -0.097676, -0.291858, 0.510971, -0.449696, -0.386241, 0.13796, -0.146416, -0.324485, 0.155508, -0.362146, -0.213678, 0.405232, 0.137202, 0.108843, 0.114512, 0.125301, 0.106907, 0.115945, 0.104101, 0.134061, 0.135659, 0.138985, 0.05037, 0.083571, 0.080783, 0.10463, 0.101526, 0.097734, 0.074633, 0.09506, 0.101627]"
Brc1cc2c3c(c1)NCCN3CCCC2,"[-0.163834, 0.116942, -0.249667, 0.05565, 0.028802, 0.165576, -0.276982, -0.394274, -0.001955, -0.055945, -0.183809, -0.018575, -0.149194, -0.11908, -0.155109, 0.118068, 0.133609, 0.27598, 0.078526, 0.058344, 0.081781, 0.064774, 0.071894, 0.059658, 0.075634, 0.07753, 0.07115, 0.067044, 0.078826, 0.088636]"
S1C(NC(=O)C#Cc2ccc(C(C)C)cc2)=NCC1,"[-0.10997, 0.357525, -0.420833, 0.621832, -0.496768, -0.259749, 0.000773, 0.093965, -0.105004, -0.156104, 0.102227, 0.083413, -0.361064, -0.358482, -0.139197, -0.110448, -0.475353, 0.057448, -0.166728, 0.329349, 0.114586, 0.113812, 0.053923, 0.105654, 0.105734, 0.109829, 0.105322, 0.105627, 0.109011, 0.110964, 0.122006, 0.073001, 0.074094, 0.104453, 0.105151]"
O=C1C(OC)=CC(=O)C(C=O)=C1c1c(OC)c(OC)c(OC)cc1C,"[-0.371969, 0.345927, 0.19743, -0.153442, -0.133027, -0.374012, 0.462479, -0.446232, -0.118645, 0.371949, -0.381432, 0.014198, -0.149101, 0.141445, -0.180826, -0.124832, 0.00612, -0.205198, -0.141178, 0.185969, -0.182617, -0.132771, -0.331927, 0.166029, -0.372472, 0.119707, 0.108931, 0.109004, 0.15296, 0.052167, 0.097482, 0.093925, 0.101279, 0.103128, 0.091345, 0.087332, 0.109706, 0.100848, 0.099655, 0.122575, 0.117901, 0.117943, 0.122243]"
O=C1OCC23C1=CCCC2C(CCC1COC(=O)C1)C(C)C(=O)C3,"[-0.527055, 0.569547, -0.282351, 0.003583, 0.083405, -0.153651, -0.032107, -0.121697, -0.15007, -0.062283, -0.016208, -0.15748, -0.169296, 0.017535, 0.036804, -0.29469, 0.632171, -0.549043, -0.319212, -0.081995, -0.349644, 0.478519, -0.462806, -0.31443, 0.088982, 0.081234, 0.111974, 0.095304, 0.094557, 0.086015, 0.071286, 0.066984, 0.058408, 0.076376, 0.072252, 0.080893, 0.080552, 0.064563, 0.069344, 0.07517, 0.1373, 0.136672, 0.092441, 0.110975, 0.111759, 0.109867, 0.12139, 0.128157]"
O=C(OCc1ccccc1)NOCc1ccccc1,"[-0.557199, 0.688641, -0.313106, 0.040305, 0.065433, -0.141989, -0.094385, -0.105245, -0.092426, -0.14904, -0.355343, -0.151086, -0.003913, 0.068867, -0.135704, -0.094066, -0.104993, -0.097399, -0.149329, 0.086656, 0.081004, 0.111, 0.104579, 0.103681, 0.10227, 0.108795, 0.304592, 0.070347, 0.078443, 0.110533, 0.104588, 0.103226, 0.103955, 0.10831]"
CC(N)c1c(F)c(F)cc(Br)c1F,"[-0.405933, 0.256231, -0.720251, -0.13853, 0.142694, -0.118803, 0.185147, -0.128368, -0.227463, -0.002829, -0.081669, 0.2084, -0.122318, 0.116616, 0.115509, 0.115451, 0.060196, 0.283914, 0.296467, 0.165539]"
Brc1c(OC)c(OC)c(OC)cc1C=NNC(=N[O-])N,"[-0.130154, -0.056669, 0.117922, -0.226691, -0.12815, 0.007602, -0.209338, -0.139314, 0.169455, -0.20025, -0.129825, -0.292362, 0.066785, -0.143413, -0.098971, -0.213378, 0.309855, -0.324657, -0.560541, -0.704339, 0.104437, 0.08677, 0.088447, 0.086183, 0.09981, 0.094087, 0.091024, 0.096033, 0.089078, 0.127934, 0.084467, 0.254129, 0.300303, 0.283732]"
c1ccc(CN2CC3(CNCc4ccoc43)C2)cc1,"[-0.113986, -0.097224, -0.157273, 0.089154, -0.070835, -0.206011, -0.088563, 0.044313, -0.029819, -0.429737, 0.009366, -0.046668, -0.257717, 0.004724, -0.152738, 0.112563, -0.089958, -0.136377, -0.097576, 0.101565, 0.101335, 0.105321, 0.077088, 0.053482, 0.080372, 0.075479, 0.080936, 0.045254, 0.251717, 0.050322, 0.074348, 0.147126, 0.113744, 0.073536, 0.080673, 0.100222, 0.101843]"
O(c1c(OC)c(C(=N)Cc2ccc(OC)cc2)ccc1OC)C,"[-0.213956, 0.023517, 0.144984, -0.171522, -0.122427, -0.11805, 0.377601, -0.659426, -0.271403, 0.078361, -0.111835, -0.239648, 0.255781, -0.22223, -0.129155, -0.220672, -0.12685, -0.084984, -0.264885, 0.179042, -0.187577, -0.129484, -0.130791, 0.101543, 0.093605, 0.090534, 0.294882, 0.111491, 0.106091, 0.109966, 0.116128, 0.093442, 0.092719, 0.106229, 0.121628, 0.106497, 0.106377, 0.119919, 0.095699, 0.109119, 0.098784, 0.099666, 0.089003, 0.082286]"
C[C@H]1[C@H](C=Cc2nc3ccccc3c(=O)[nH]2)c2ccccc2N1C,"[-0.391216, 0.148552, -0.055817, -0.020672, -0.254274, 0.428107, -0.482717, 0.236826, -0.168489, -0.060575, -0.111178, -0.074887, -0.143391, 0.549837, -0.570955, -0.421935, -0.023092, -0.12691, -0.148841, -0.085589, -0.208559, 0.140008, -0.172471, -0.210462, 0.121364, 0.120015, 0.113384, 0.047156, 0.084501, 0.109083, 0.128609, 0.12205, 0.10676, 0.110578, 0.111983, 0.337631, 0.106322, 0.100411, 0.100326, 0.109726, 0.106144, 0.106633, 0.086024]"
Cc1nc(SCC(O)CO)c2c(C)csc2n1,"[-0.431028, 0.48288, -0.440272, 0.226065, -0.067224, -0.20412, 0.235002, -0.563603, 0.034636, -0.54898, -0.131069, 0.142043, -0.360427, -0.248675, 0.050149, 0.192793, -0.456471, 0.142415, 0.138507, 0.13694, 0.109755, 0.122653, 0.039798, 0.375614, 0.055271, 0.063483, 0.382062, 0.116904, 0.125731, 0.120417, 0.15875]"
O=c1c2ccccc2nnn1CNc1ccc(Cl)cc1,"[-0.515205, 0.456351, -0.09914, -0.077159, -0.08223, -0.056588, -0.140224, 0.173444, -0.24057, -0.040012, -0.050312, 0.089043, -0.421474, 0.231973, -0.189889, -0.140243, 0.125293, -0.159679, -0.142902, -0.190337, 0.120893, 0.117832, 0.117009, 0.130601, 0.099362, 0.098981, 0.290557, 0.109659, 0.130943, 0.125719, 0.128306]"
O=C1OCC2(C)C3=CC(=O)C(C)C34C(O)(C(=O)OC)OC(C12O)C4,"[-0.502672, 0.52689, -0.253376, 0.012999, 0.065245, -0.367458, 0.114503, -0.293407, 0.465106, -0.483542, -0.09312, -0.330308, -0.007538, 0.327153, -0.540175, 0.483953, -0.487273, -0.213153, -0.128595, -0.344432, 0.140165, 0.098167, -0.514914, -0.249743, 0.083955, 0.092015, 0.123395, 0.123607, 0.116884, 0.155914, 0.09272, 0.116869, 0.113509, 0.111432, 0.40193, 0.110319, 0.115542, 0.110638, 0.081043, 0.390258, 0.116273, 0.119221]"
CC1=CC2C(=O)C(c3ccccc31)N(C)c1ccccc12,"[-0.375015, 0.101558, -0.171904, -0.101192, 0.433913, -0.476821, -0.024684, 0.012151, -0.134323, -0.096851, -0.097912, -0.126739, 0.021013, -0.151501, -0.222086, 0.131098, -0.194507, -0.087849, -0.130817, -0.130668, -0.007759, 0.122528, 0.117021, 0.119667, 0.111948, 0.108976, 0.092514, 0.104702, 0.106064, 0.106475, 0.107566, 0.115665, 0.109194, 0.08825, 0.110374, 0.101114, 0.099553, 0.109283]"
Cc1nn(C)c(Nc2cccc(Cl)c2F)c1N,"[-0.364594, 0.130164, -0.40226, 0.138054, -0.234651, 0.080773, -0.368413, 0.142, -0.209245, -0.077773, -0.18499, 0.044105, -0.099639, 0.125961, -0.124587, 0.039137, -0.638637, 0.116257, 0.117803, 0.131098, 0.127993, 0.109272, 0.114955, 0.294593, 0.126879, 0.115182, 0.131915, 0.302474, 0.316176]"
COC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2F)o1,"[-0.12609, -0.246121, 0.527666, -0.483401, 0.076746, -0.150191, -0.152749, 0.030316, 1.092307, -0.548424, -0.540555, -0.282439, -0.196386, 0.043365, -0.131176, -0.116977, -0.062693, -0.209517, 0.236471, -0.146328, -0.113507, 0.106205, 0.106629, 0.113899, 0.166512, 0.171923, 0.120219, 0.101048, 0.126228, 0.122125, 0.109461, 0.110938, 0.144497]"
O=C(Nc1cnc2cc[nH]c2c1)Oc1ccccc1,"[-0.553791, 0.725821, -0.447447, 0.203947, -0.024769, -0.347135, 0.148219, -0.304378, 0.015674, -0.283417, 0.144315, -0.269897, -0.333973, 0.271393, -0.206111, -0.08005, -0.123337, -0.074281, -0.205156, 0.326417, 0.102088, 0.148829, 0.114955, 0.314759, 0.144047, 0.133494, 0.10705, 0.105807, 0.109095, 0.137831]"
Cc1nc(COCc2cnc3n2CCNC3C)cs1,"[-0.394978, 0.26914, -0.425683, 0.190693, 0.014164, -0.272382, 0.008973, 0.025204, -0.084239, -0.448345, 0.215618, -0.063239, -0.065171, -0.009588, -0.454753, 0.132146, -0.369871, -0.273083, 0.014255, 0.139305, 0.145022, 0.139337, 0.068659, 0.068051, 0.09089, 0.061327, 0.120586, 0.076514, 0.090012, 0.076924, 0.085138, 0.249719, 0.061553, 0.115828, 0.114721, 0.121292, 0.16626]"
S(=O)(=O)(N=S(=O)(C)C)c1ccc(NC(=O)C)cc1,"[1.228247, -0.582401, -0.634505, -0.793402, 1.203709, -0.588681, -0.502122, -0.526641, -0.121417, -0.068625, -0.205019, 0.269259, -0.441313, 0.638376, -0.538177, -0.491019, -0.19115, -0.054752, 0.193987, 0.181068, 0.188396, 0.195951, 0.181641, 0.182245, 0.123825, 0.130511, 0.31069, 0.150895, 0.151533, 0.151203, 0.137018, 0.120672]"
O1c2c(ccc(N(C)C)c2)C(c2ncccc2)C(C#N)=C1N,"[-0.22654, 0.227393, -0.073701, -0.085321, -0.229455, 0.201707, -0.085736, -0.221339, -0.222383, -0.323889, -0.04057, 0.229077, -0.382838, 0.098623, -0.162326, -0.02947, -0.185727, -0.273948, 0.306456, -0.503257, 0.45291, -0.669568, 0.111917, 0.114757, 0.102966, 0.112326, 0.08962, 0.101748, 0.112171, 0.090639, 0.133981, 0.090075, 0.084769, 0.117229, 0.108354, 0.11814, 0.359484, 0.351726]"
CCc1oc(-c2c(OC)cc(C)c(Cl)c2C)cc1C(C)N,"[-0.321225, -0.140534, 0.164924, -0.200932, 0.196759, -0.151159, 0.234855, -0.19059, -0.130994, -0.304751, 0.131132, -0.365011, -0.005533, -0.123985, 0.099768, -0.367065, -0.282719, -0.121412, 0.24967, -0.380396, -0.71294, 0.102036, 0.106599, 0.101249, 0.085043, 0.100002, 0.095853, 0.109566, 0.09682, 0.120836, 0.11925, 0.118997, 0.123859, 0.123752, 0.114511, 0.123517, 0.143086, 0.04056, 0.110557, 0.114765, 0.112422, 0.278551, 0.280306]"
COc1nc(OC)c(OC)c(C#N)c1I,"[-0.113323, -0.217015, 0.386232, -0.455811, 0.323604, -0.185533, -0.127948, 0.072334, -0.174537, -0.136657, -0.013934, 0.296755, -0.419495, -0.156125, -0.022115, 0.111079, 0.100971, 0.100927, 0.106109, 0.113305, 0.106611, 0.095196, 0.101429, 0.107942]"
O=C(OCC)C1=C(C)NC(C)=C(C(=O)OC)C1c1oc(C)cc(=O)c1,"[-0.532381, 0.581593, -0.291765, 0.122436, -0.37464, -0.260534, 0.300448, -0.405302, -0.343637, 0.309481, -0.414804, -0.264174, 0.568229, -0.532859, -0.24326, -0.127939, -0.047971, 0.285257, -0.184396, 0.374001, -0.420927, -0.40516, 0.494283, -0.55897, -0.373521, 0.065509, 0.062845, 0.112127, 0.11785, 0.118206, 0.137099, 0.140669, 0.124856, 0.303695, 0.141302, 0.12555, 0.142896, 0.099388, 0.105738, 0.100644, 0.099272, 0.141993, 0.145708, 0.141767, 0.164387, 0.15501]"
O1[C@@]2(O)/C(=C(/CO)C)C[C@]13[C@H](C(C)=C2)CC[C@@H]3C,"[-0.380745, 0.495552, -0.567016, -0.130839, 0.059344, 0.09393, -0.550562, -0.368579, -0.254149, 0.250611, -0.10356, 0.158709, -0.374397, -0.330153, -0.139542, -0.145725, 0.011769, -0.350069, 0.389585, 0.070305, 0.043459, 0.374481, 0.109991, 0.107331, 0.122094, 0.097384, 0.097681, 0.077478, 0.115939, 0.116175, 0.117645, 0.137567, 0.074273, 0.06978, 0.074868, 0.064454, 0.057137, 0.099619, 0.099894, 0.108279]"
COc1cccc(OC)c1COC(=O)C1CCOC1,"[-0.132695, -0.194109, 0.240471, -0.284378, -0.032686, -0.281941, 0.24224, -0.201722, -0.128325, -0.176499, 0.067052, -0.290865, 0.591912, -0.539412, -0.131671, -0.167023, 0.071221, -0.31247, 0.047844, 0.110698, 0.097623, 0.097816, 0.119015, 0.106285, 0.11763, 0.097703, 0.096993, 0.108415, 0.079895, 0.074775, 0.101412, 0.089228, 0.089329, 0.043203, 0.061712, 0.055743, 0.065581]"
CCC(C)C(N)COCc1c(F)cccc1Cl,"[-0.327262, -0.099428, 0.020771, -0.359598, 0.143971, -0.715709, -0.012396, -0.2784, 0.042672, -0.124094, 0.278118, -0.144992, -0.236219, -0.037188, -0.186422, 0.128901, -0.114464, 0.099341, 0.0989, 0.099236, 0.062446, 0.06875, 0.054449, 0.103419, 0.099506, 0.104578, 0.052559, 0.283242, 0.273958, 0.049974, 0.040782, 0.083853, 0.061091, 0.143056, 0.114946, 0.127651]"
O(O)[C@]12C(=CC(C)(C)C1)/C=C(/C)[C@@H](O)CC[C@H]2C,"[-0.145366, -0.377722, 0.194624, 0.001026, -0.184746, 0.247935, -0.384185, -0.385825, -0.282071, -0.211858, 0.084818, -0.375385, 0.215775, -0.578654, -0.198533, -0.137497, 0.010369, -0.357647, 0.352619, 0.118378, 0.101855, 0.11052, 0.10763, 0.103547, 0.103353, 0.109167, 0.094882, 0.109958, 0.102057, 0.123826, 0.113402, 0.11682, 0.050441, 0.375742, 0.082823, 0.081263, 0.067658, 0.074009, 0.058821, 0.097593, 0.104337, 0.104245]"
CC(=O)Nc1nc(CC(C)C)cc(-c2ccco2)c1C#N,"[-0.480751, 0.671041, -0.555575, -0.448519, 0.382434, -0.4194, 0.301642, -0.23978, 0.141854, -0.36562, -0.365388, -0.265652, 0.080263, 0.151129, -0.204233, -0.199186, 0.06053, -0.123955, -0.150115, 0.289221, -0.451451, 0.152617, 0.146323, 0.154177, 0.318151, 0.096339, 0.100136, 0.046033, 0.104596, 0.104167, 0.102852, 0.096944, 0.106447, 0.105058, 0.130101, 0.155876, 0.148964, 0.122732]"
CN(CCCN)c1ccc(Br)s1,"[-0.222092, -0.112421, -0.025044, -0.182517, 0.086392, -0.708571, 0.125242, -0.264659, -0.145523, -0.021393, -0.085626, -0.003218, 0.11957, 0.093674, 0.107835, 0.076692, 0.07311, 0.083664, 0.077084, 0.026018, 0.057418, 0.284265, 0.287374, 0.133876, 0.138853]"
CC1(C)CC(=O)C(CC(=O)c2ccc(F)cc2)=C(O)C1,"[-0.387532, 0.255187, -0.388657, -0.311212, 0.455379, -0.515089, -0.200347, -0.256881, 0.471498, -0.476547, -0.063323, -0.074753, -0.229945, 0.315069, -0.164571, -0.229984, -0.061724, 0.343006, -0.461582, -0.296397, 0.103777, 0.115302, 0.110316, 0.11438, 0.108726, 0.108481, 0.11624, 0.111331, 0.123845, 0.110405, 0.117136, 0.144052, 0.146042, 0.119263, 0.402182, 0.108731, 0.118198]"
O=C(OC(C)(C)C)/C=C1/CN2C(=O)[C@H]([C@H](O)C)[C@H]2C1,"[-0.533698, 0.63368, -0.344594, 0.446101, -0.435536, -0.435236, -0.422791, -0.377062, 0.195879, -0.063157, -0.269933, 0.508964, -0.49274, -0.247128, 0.305221, -0.572791, -0.423659, 0.108389, -0.229318, 0.12546, 0.122106, 0.123956, 0.125753, 0.12406, 0.121346, 0.11964, 0.122076, 0.120421, 0.141841, 0.091519, 0.106446, 0.119029, 0.049011, 0.373222, 0.126719, 0.118315, 0.118463, 0.066515, 0.115242, 0.118267]"
FCc1c(=O)[nH]c(=O)n([C@@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)C2)c1,"[-0.209901, 0.114933, -0.211284, 0.555161, -0.551226, -0.479447, 0.647611, -0.57856, -0.189662, 0.29528, -0.321332, 0.104247, -0.004822, -0.299992, 0.689664, -0.545827, -0.501035, 0.183756, -0.341178, 0.683915, -0.514814, -0.501285, -0.293751, 0.074479, 0.075297, 0.06321, 0.347898, 0.064051, 0.07257, 0.092363, 0.076787, 0.164788, 0.153699, 0.160084, 0.075157, 0.154902, 0.160093, 0.166488, 0.134167, 0.124386, 0.109132]"
Cc1nn(-c2ccccn2)c2c1C(=O)C(C)(C)CC2,"[-0.387754, 0.273544, -0.367032, 0.050516, 0.302642, -0.209264, -0.020638, -0.151242, 0.111199, -0.372255, 0.151963, -0.269994, 0.42665, -0.477579, 0.113575, -0.377743, -0.368717, -0.162908, -0.188951, 0.133092, 0.134763, 0.132347, 0.139261, 0.119236, 0.123834, 0.093692, 0.110395, 0.109128, 0.110203, 0.119866, 0.114331, 0.104764, 0.085849, 0.088679, 0.105321, 0.099229]"
FC(F)(F)C(OCc1ccccc1)(NC(=O)C)C(=O)OCC,"[-0.231792, 0.682529, -0.232008, -0.226552, 0.126377, -0.295126, 0.021056, 0.058973, -0.146869, -0.087178, -0.109203, -0.090962, -0.148977, -0.484812, 0.649738, -0.52274, -0.479233, 0.539829, -0.480529, -0.280906, 0.133613, -0.376619, 0.092191, 0.082865, 0.113046, 0.104168, 0.105107, 0.107153, 0.114466, 0.30093, 0.146003, 0.159117, 0.152331, 0.072235, 0.074501, 0.120899, 0.119059, 0.117319]"
CCCCN=C(C)Nc1nnc(-c2ccccc2C)s1,"[-0.327596, -0.072631, -0.149296, 0.031139, -0.452457, 0.450229, -0.448473, -0.406244, 0.299046, -0.327447, -0.211191, 0.127077, -0.024317, -0.117189, -0.107868, -0.08272, -0.16324, 0.136763, -0.373143, -0.036317, 0.096808, 0.098555, 0.099247, 0.06471, 0.062967, 0.072674, 0.078787, 0.067548, 0.052201, 0.143888, 0.151036, 0.142983, 0.325429, 0.109868, 0.108982, 0.105347, 0.111096, 0.121887, 0.126547, 0.115312]"
CCOCC1(CN2CNC(c3ccccc3)C2c2ncc[nH]2)CCC1,"[-0.377094, 0.11135, -0.280133, 0.012819, 0.103483, -0.084482, -0.223299, 0.09883, -0.458557, 0.09483, 0.050165, -0.120135, -0.090537, -0.11231, -0.097656, -0.160873, -0.015799, 0.277482, -0.41555, -0.060621, -0.0774, -0.287002, -0.191537, -0.12355, -0.190718, 0.112711, 0.114362, 0.104063, 0.054469, 0.037429, 0.04322, 0.045579, 0.058745, 0.076035, 0.041322, 0.061267, 0.252162, 0.057976, 0.101523, 0.101472, 0.097608, 0.096881, 0.099665, 0.071018, 0.114138, 0.122254, 0.311705, 0.078175, 0.075176, 0.070514, 0.066947, 0.076648, 0.075232]"
COc1ncc(C)cc1NCc1cn(C)nc1-c1ccncc1,"[-0.122499, -0.223121, 0.30508, -0.422742, 0.017402, 0.104286, -0.367073, -0.194689, 0.083859, -0.412856, 0.005349, -0.077346, -0.153599, 0.230901, -0.253733, -0.368606, 0.081808, 0.103298, -0.187348, 0.097491, -0.35305, 0.098362, -0.166513, 0.094304, 0.103319, 0.096828, 0.085413, 0.112216, 0.115401, 0.116622, 0.123533, 0.257033, 0.077378, 0.077056, 0.140112, 0.11981, 0.135213, 0.118129, 0.118918, 0.081685, 0.083869, 0.1185]"
Cc1cc(C)c2c(c1)OCCCC2n1ncc(C#N)c1N,"[-0.370778, 0.180183, -0.248961, 0.150054, -0.371292, -0.129131, 0.213692, -0.288673, -0.290205, 0.07001, -0.16618, -0.193734, 0.107427, 0.021694, -0.261857, -0.023184, -0.208779, 0.310078, -0.493403, 0.315292, -0.644291, 0.118095, 0.117985, 0.115728, 0.115074, 0.113222, 0.115636, 0.117893, 0.134941, 0.062766, 0.070755, 0.079376, 0.092332, 0.099079, 0.088646, 0.063236, 0.135468, 0.325295, 0.356511]"
O=S(=O)(NC1CC1c1ccc(F)cc1)N1CCc2ccccc2C1,"[-0.58344, 1.238647, -0.585525, -0.569743, 0.129626, -0.288434, -0.089023, 0.065598, -0.11575, -0.23021, 0.295095, -0.170859, -0.228071, -0.114913, -0.31357, -0.00754, -0.186927, 0.062543, -0.154117, -0.1046, -0.107057, -0.145872, 0.035274, -0.037803, 0.329039, 0.072156, 0.127407, 0.125543, 0.108052, 0.110003, 0.140968, 0.138103, 0.114636, 0.084677, 0.069959, 0.101119, 0.091617, 0.107844, 0.103142, 0.104913, 0.109615, 0.094246, 0.073634]"
Cn1c(C(=O)O)cnc1-c1conc1C(F)(F)F,"[-0.223979, 0.027512, -0.088927, 0.624641, -0.56083, -0.546948, 0.010712, -0.40874, 0.254151, -0.093275, 0.04716, 0.000685, -0.169681, -0.030436, 0.770336, -0.236862, -0.231465, -0.238071, 0.137048, 0.12187, 0.116686, 0.434664, 0.131507, 0.152243]"
O1O[C@@]23[C@@H](C[C@@H](C)[C@]1(C)O[C@@H]2OC)CCC[C@H]3CCO,"[-0.20503, -0.167358, 0.116729, -0.039556, -0.182932, -0.040657, -0.356226, 0.436166, -0.446283, -0.386109, 0.291831, -0.245334, -0.129692, -0.154696, -0.119478, -0.157461, -0.025883, -0.219629, 0.129574, -0.562294, 0.069295, 0.082081, 0.0778, 0.074076, 0.103123, 0.109215, 0.106088, 0.144045, 0.134392, 0.137084, 0.024554, 0.090954, 0.086715, 0.101631, 0.075849, 0.067342, 0.065091, 0.06652, 0.069924, 0.078166, 0.070465, 0.080941, 0.079298, 0.064898, 0.036091, 0.36868]"
N#CCn1nnc(-c2nc(-c3ccccc3)no2)c1N,"[-0.412509, 0.296811, -0.063742, 0.014649, -0.140177, -0.176456, -0.115032, 0.383607, -0.464667, 0.298365, 0.013146, -0.10028, -0.096732, -0.08502, -0.097893, -0.107708, -0.279379, -0.105818, 0.307743, -0.621552, 0.163961, 0.145063, 0.111776, 0.111368, 0.107224, 0.111254, 0.11159, 0.3478, 0.342609]"
Cn1c(CCCN)cc(=O)n2nc(C3CCCO3)cc12,"[-0.216092, -0.038465, 0.246427, -0.200955, -0.144601, 0.079167, -0.70324, -0.435118, 0.514499, -0.528707, -0.003718, -0.344158, 0.161501, 0.169083, -0.181177, -0.155168, 0.072267, -0.317137, -0.398135, 0.216502, 0.127311, 0.114101, 0.128183, 0.111082, 0.095596, 0.077275, 0.081026, 0.063738, 0.026786, 0.281902, 0.288458, 0.159354, 0.05991, 0.091389, 0.084527, 0.081005, 0.081973, 0.057354, 0.038086, 0.158168]"
s1c(-n2c3c(nc2)cc(OC)c(OC)c3)cc(O)c1C#N,"[0.076397, 0.149876, -0.050914, 0.085409, 0.146004, -0.412611, 0.133828, -0.279495, 0.143185, -0.18572, -0.129197, 0.170907, -0.184362, -0.128386, -0.290048, -0.358247, 0.334531, -0.452828, -0.189857, 0.302484, -0.452777, 0.119218, 0.141347, 0.0989, 0.096471, 0.110311, 0.096208, 0.090376, 0.096455, 0.133517, 0.17212, 0.416897]"
c1cc2c3c(c1)C(n1nnc4ccccc14)CCN3COC2,"[-0.125804, -0.13525, -0.036721, 0.110209, -0.054246, -0.131104, 0.091125, 0.042258, -0.097549, -0.277845, 0.109454, -0.133992, -0.112107, -0.079121, -0.167024, 0.063366, -0.199354, -0.011849, -0.209151, 0.143179, -0.29955, 0.043145, 0.10318, 0.109384, 0.102375, 0.078169, 0.128915, 0.110475, 0.107704, 0.119772, 0.10001, 0.103249, 0.084506, 0.058628, 0.040332, 0.077914, 0.056261, 0.087056]"
CN(C)CCCOc1nonc1S(=O)(=O)c1ccccc1,"[-0.227003, -0.135202, -0.232157, -0.019912, -0.198166, 0.083186, -0.215659, 0.331322, -0.306055, 0.091862, -0.13015, -0.112308, 1.063443, -0.550619, -0.552106, -0.120861, -0.054036, -0.092641, -0.052355, -0.090888, -0.071852, 0.100851, 0.094764, 0.07701, 0.096346, 0.099836, 0.074851, 0.049416, 0.072348, 0.091667, 0.09495, 0.081566, 0.068877, 0.115111, 0.118025, 0.11066, 0.118931, 0.126949]"
Cc1nc2c(N3CCNCC3)cc(C(F)(F)F)cn2c1C,"[-0.370036, 0.172157, -0.477294, 0.193502, 0.119826, -0.111178, -0.051599, 0.0048, -0.4457, -0.012522, -0.055436, -0.258874, -0.164115, 0.771496, -0.25279, -0.251527, -0.254142, -0.063143, 0.016979, 0.051592, -0.366056, 0.119567, 0.119423, 0.13153, 0.096852, 0.074333, 0.058089, 0.056915, 0.243619, 0.084467, 0.060642, 0.075335, 0.06869, 0.119059, 0.11574, 0.137833, 0.121723, 0.120242]"
Cn1ncc2nc(-c3ccc(Br)cc3)[nH]c(=O)c12,"[-0.256302, 0.232313, -0.283827, -0.097983, 0.148454, -0.435577, 0.368399, -0.011358, -0.106697, -0.131005, 0.122983, -0.129425, -0.135789, -0.076216, -0.41502, 0.529085, -0.562562, -0.12844, 0.137709, 0.128092, 0.127526, 0.141885, 0.11986, 0.128895, 0.132693, 0.118033, 0.334276]"
CC1CN(C(=O)C2CC3(CCNCC3)Oc3ccccc32)CC(C)O1,"[-0.405129, 0.243953, -0.097498, -0.148905, 0.483835, -0.589939, -0.108679, -0.248816, 0.313491, -0.238508, 0.028214, -0.483174, 0.033372, -0.25135, -0.284091, 0.222397, -0.22937, -0.088267, -0.152745, -0.113881, -0.043626, -0.110132, 0.241157, -0.413249, -0.36002, 0.121851, 0.119879, 0.121988, 0.033182, 0.079681, 0.099055, 0.085423, 0.105887, 0.106506, 0.094755, 0.094684, 0.065497, 0.054885, 0.244626, 0.064069, 0.064638, 0.095095, 0.09936, 0.132312, 0.10885, 0.107497, 0.11204, 0.100455, 0.080966, 0.049523, 0.122092, 0.115474, 0.120685]"
CC1=Nc2ccccc2N2CC3(CCN(C)CC3)c3cccc1c32,"[-0.415173, 0.332784, -0.412682, 0.132125, -0.154611, -0.121918, -0.093629, -0.19557, 0.109349, -0.163769, -0.084382, 0.114137, -0.195034, -0.017694, -0.192752, -0.230425, -0.026423, -0.20161, -0.029393, -0.112147, -0.121004, -0.113634, -0.078132, 0.113099, 0.129289, 0.132048, 0.133754, 0.116118, 0.104815, 0.104341, 0.111659, 0.084032, 0.076266, 0.083311, 0.091511, 0.059245, 0.050223, 0.095743, 0.100672, 0.070298, 0.051249, 0.078679, 0.078159, 0.08954, 0.106405, 0.104957, 0.106171]"
CC(C)(C)c1cnnn1Cc1ccc(C(=O)O)cc1,"[-0.383903, 0.233381, -0.385344, -0.382953, 0.055653, -0.134126, -0.233218, -0.17709, 0.09785, -0.096445, 0.099378, -0.135256, -0.071067, -0.07233, 0.642179, -0.559284, -0.550968, -0.075025, -0.147285, 0.095212, 0.11189, 0.118717, 0.118191, 0.113453, 0.115241, 0.11604, 0.100069, 0.121391, 0.138696, 0.119656, 0.102677, 0.118829, 0.120979, 0.426376, 0.11921, 0.119228]"
Cc1cccc2c1CC(C)(C)N=C2Nc1nccs1,"[-0.370258, 0.109581, -0.148048, -0.095437, -0.126521, -0.060048, 0.045832, -0.251983, 0.339763, -0.408992, -0.408022, -0.339135, 0.330833, -0.36608, 0.3132, -0.453451, 0.033038, -0.322724, 0.012659, 0.120313, 0.120916, 0.121462, 0.10898, 0.106822, 0.107221, 0.104732, 0.101198, 0.11568, 0.115809, 0.121375, 0.121399, 0.115093, 0.119928, 0.32986, 0.092794, 0.142205]"
O=C(O)c1occc1Cn1cnc2sccc2c1=O,"[-0.552604, 0.612967, -0.525689, -0.02083, -0.117331, 0.077557, -0.241334, 0.039427, -0.052262, -0.108032, 0.208386, -0.409297, 0.166391, 0.078481, -0.177171, -0.11156, -0.148385, 0.479035, -0.538266, 0.427762, 0.125376, 0.160508, 0.108629, 0.11704, 0.106283, 0.158268, 0.136651]"
COc1ccc(C2NCCN=C2NC(C)(C)C)cc1,"[-0.131122, -0.218215, 0.260486, -0.242077, -0.103487, 0.03226, 0.028429, -0.437572, -0.021485, -0.000996, -0.494601, 0.345143, -0.479963, 0.390979, -0.406187, -0.413045, -0.407481, -0.104341, -0.214822, 0.09524, 0.094787, 0.108952, 0.118757, 0.10776, 0.074691, 0.248307, 0.057818, 0.072477, 0.066441, 0.059972, 0.263327, 0.117329, 0.102302, 0.113357, 0.115812, 0.115288, 0.104135, 0.114467, 0.115188, 0.117827, 0.106671, 0.127193]"
OCc1sc2ccccc2c1CN1CCCCC1,"[-0.541509, 0.106322, -0.051678, -0.0359, 0.021054, -0.138307, -0.098335, -0.111863, -0.127503, 0.011831, -0.012874, -0.059702, -0.212947, -0.016185, -0.14419, -0.115394, -0.147125, -0.030433, 0.367068, 0.080068, 0.054304, 0.119016, 0.106847, 0.10601, 0.101604, 0.078209, 0.057012, 0.046528, 0.050204, 0.071902, 0.078864, 0.063301, 0.061496, 0.06543, 0.072652, 0.054721, 0.069499]"
Fc1cc(C2c3c(=O)[nH]c4c(cccc4)c3OC(=O)C2)ccc1,"[-0.169917, 0.315477, -0.285871, 0.116811, 0.025857, -0.231327, 0.529746, -0.554959, -0.392496, 0.228364, -0.096003, -0.099291, -0.125053, -0.057402, -0.207558, 0.241498, -0.258754, 0.652312, -0.49606, -0.319595, -0.174467, -0.052925, -0.248298, 0.141957, 0.086869, 0.321854, 0.118557, 0.111621, 0.106914, 0.12804, 0.145303, 0.145575, 0.104855, 0.109009, 0.139358]"
CC(=O)OC1CCCOC1OC1OCCCC1OC(C)=O,"[-0.498537, 0.6905, -0.556601, -0.31567, 0.106988, -0.183808, -0.164883, 0.0616, -0.332567, 0.292941, -0.360881, 0.300802, -0.331462, 0.078591, -0.152105, -0.187472, 0.120661, -0.322399, 0.695058, -0.498058, -0.561996, 0.15135, 0.159032, 0.158052, 0.081561, 0.08805, 0.09569, 0.088299, 0.086632, 0.073726, 0.049231, 0.03367, 0.051775, 0.0377, 0.069545, 0.07626, 0.08281, 0.096619, 0.093212, 0.076357, 0.15807, 0.150438, 0.161218]"
Clc1sc(CN/C(=C(/C#N)C(=O)OCCOC)C)cn1,"[-0.037785, 0.200329, 0.056846, -0.033299, 0.001037, -0.322397, 0.367863, -0.338082, 0.311595, -0.497464, 0.584894, -0.548328, -0.276621, 0.031503, 0.030976, -0.267536, -0.134576, -0.419159, -0.019111, -0.349566, 0.103023, 0.107886, 0.292646, 0.085922, 0.078095, 0.068671, 0.071977, 0.083142, 0.09738, 0.082629, 0.140251, 0.155574, 0.157189, 0.134495]"
CC(NC(=O)c1cccc(OCC(F)F)n1)(C(N)=O)c1ccccc1,"[-0.410691, 0.1695, -0.431274, 0.501821, -0.535255, 0.13039, -0.175873, -0.009278, -0.242585, 0.421975, -0.241489, -0.075614, 0.431966, -0.223854, -0.223652, -0.426942, 0.56486, -0.691652, -0.55016, 0.024422, -0.113571, -0.100186, -0.102306, -0.098793, -0.142103, 0.12266, 0.138474, 0.131476, 0.276279, 0.124232, 0.113568, 0.149201, 0.108378, 0.107817, 0.040199, 0.356493, 0.348057, 0.113895, 0.104858, 0.102692, 0.10438, 0.107686]"
O=C1c2c3c(ccc2)OC(CCCCO)N=C3c2c(O)cccc21,"[-0.458052, 0.400882, -0.031221, -0.134459, 0.266092, -0.201377, -0.059488, -0.131574, -0.290291, 0.314427, -0.210169, -0.11402, -0.17976, 0.12449, -0.575485, -0.378024, 0.244955, -0.108821, 0.316367, -0.480472, -0.233904, -0.047626, -0.130771, -0.039946, 0.13621, 0.112983, 0.112392, 0.0539, 0.094631, 0.095544, 0.070768, 0.07216, 0.080025, 0.074806, 0.034353, 0.060478, 0.376669, 0.405974, 0.131179, 0.110963, 0.11521]"
COC(=O)CN(C)C1CCN(Cc2ncc(C)c(OC)c2C)CC1,"[-0.129449, -0.260385, 0.605741, -0.530224, -0.189303, -0.176015, -0.219841, 0.107524, -0.205905, -0.022047, -0.195445, -0.096842, 0.179173, -0.386202, 0.029403, 0.013361, -0.356071, 0.160679, -0.237598, -0.127165, -0.024202, -0.355705, -0.026843, -0.200966, 0.103588, 0.10189, 0.111265, 0.087481, 0.109542, 0.100947, 0.080275, 0.098859, 0.05093, 0.08448, 0.081749, 0.068079, 0.046356, 0.085404, 0.058476, 0.090463, 0.122501, 0.118622, 0.117894, 0.091288, 0.106389, 0.091002, 0.121087, 0.120168, 0.113416, 0.071459, 0.046349, 0.081432, 0.082937]"
O=C1NC(C2CCOC2)Nc2ccc(Cl)cc21,"[-0.581972, 0.555203, -0.468356, 0.275427, -0.080723, -0.193175, 0.075952, -0.303111, 0.03643, -0.432033, 0.241146, -0.194657, -0.118338, 0.117241, -0.150548, -0.136189, -0.14726, 0.310888, 0.019042, 0.081247, 0.089336, 0.096592, 0.047746, 0.058349, 0.054966, 0.064793, 0.294729, 0.125625, 0.127057, 0.134593]"
O=S(=O)(Nc1ccon1)c1c(F)cc(F)cc1F,"[-0.5224, 1.210194, -0.546883, -0.532122, 0.369838, -0.340847, 0.07623, -0.036677, -0.346676, -0.386261, 0.378591, -0.123605, -0.375665, 0.391001, -0.13872, -0.374065, 0.37317, -0.121852, 0.350719, 0.176646, 0.136165, 0.192177, 0.19104]"
Cc1cnc2sc(C(=O)O)c(COc3ccccc3)n12,"[-0.388309, 0.158408, -0.096249, -0.421087, 0.213703, 0.074079, -0.265315, 0.672056, -0.504743, -0.525226, 0.164533, 0.007451, -0.242987, 0.257218, -0.218232, -0.069556, -0.143575, -0.063479, -0.244317, -0.075319, 0.123378, 0.143885, 0.12489, 0.132395, 0.416089, 0.0916, 0.100575, 0.131486, 0.106855, 0.106258, 0.107937, 0.125597]"
CC(=O)NC1CON(C2(C(=O)O)CCC(=O)O2)C1=O,"[-0.484926, 0.645687, -0.595673, -0.446855, 0.039681, -0.004501, -0.187402, -0.129485, 0.250217, 0.600357, -0.500616, -0.51819, -0.217713, -0.280139, 0.647154, -0.503695, -0.319895, 0.437653, -0.458119, 0.157578, 0.14809, 0.149301, 0.306936, 0.098609, 0.090733, 0.103078, 0.43405, 0.122249, 0.122697, 0.145817, 0.147322]"
CCCC1CN(Cc2c[nH]c3c2N=CNC3N)CC1O,"[-0.327519, -0.074731, -0.150231, -0.06511, -0.064195, -0.216437, -0.027622, -0.079116, -0.106712, -0.245019, -0.019649, 0.080323, -0.465943, 0.228206, -0.396005, 0.30679, -0.751166, -0.115657, 0.219116, -0.592731, 0.097368, 0.097556, 0.095941, 0.061092, 0.063265, 0.07105, 0.069349, 0.060272, 0.078469, 0.058384, 0.036716, 0.077658, 0.11221, 0.305577, 0.077453, 0.298001, 0.040675, 0.301068, 0.295619, 0.065045, 0.083398, 0.047065, 0.370178]"
CC(C)CC(C#N)(c1ccccc1)N1CCNCC1,"[-0.362044, 0.132207, -0.367633, -0.232073, 0.142419, 0.266609, -0.43272, 0.024264, -0.116178, -0.094101, -0.097781, -0.087992, -0.132201, -0.235801, -0.046575, -0.003937, -0.440477, -0.001474, -0.058657, 0.097353, 0.105405, 0.106802, 0.043139, 0.104268, 0.104792, 0.105853, 0.092976, 0.103711, 0.100478, 0.107224, 0.104837, 0.108039, 0.106383, 0.078658, 0.051668, 0.043084, 0.072356, 0.25488, 0.073493, 0.043812, 0.05419, 0.080744]"
CC1(C)Oc2ccc3ccc(=O)oc3c2C(N2CCCCC2)C1O,"[-0.413394, 0.317682, -0.429628, -0.279758, 0.257789, -0.226409, -0.095598, -0.056824, -0.019724, -0.302454, 0.602365, -0.550911, -0.226503, 0.241151, -0.188968, 0.050495, -0.213921, -0.024769, -0.15188, -0.113508, -0.141154, -0.019069, 0.10611, -0.547455, 0.124378, 0.127433, 0.118652, 0.130258, 0.132804, 0.118967, 0.135404, 0.114668, 0.126494, 0.152894, 0.073742, 0.055859, 0.054745, 0.061143, 0.075321, 0.062611, 0.063996, 0.076496, 0.077359, 0.059188, 0.042847, 0.068982, 0.372096]"
NC(CO)c1c(O)c(Br)cc(F)c1F,"[-0.709766, 0.16331, 0.069078, -0.542847, -0.173898, 0.239013, -0.45554, -0.021997, -0.084385, -0.230057, 0.171167, -0.129932, 0.142097, -0.120066, 0.289624, 0.292, 0.066767, 0.051016, 0.075161, 0.358814, 0.38919, 0.161251]"
Cn1c(CN)cc(=O)n2nc(-c3ccncc3)cc12,"[-0.224116, -0.030183, 0.197251, 0.009693, -0.659122, -0.427185, 0.518702, -0.518046, 0.006862, -0.31727, 0.168591, 0.092722, -0.169117, 0.096132, -0.356816, 0.092128, -0.184289, -0.389479, 0.220668, 0.139424, 0.120874, 0.121153, 0.088024, 0.088115, 0.292349, 0.291173, 0.147799, 0.124212, 0.089532, 0.087649, 0.124682, 0.157889]"
Nc1nnc(C2CC(=O)N(c3ccc(OC(F)(F)F)cc3)C2)o1,"[-0.685751, 0.575445, -0.427584, -0.29657, 0.32288, -0.045473, -0.285247, 0.538492, -0.538073, -0.180305, 0.190535, -0.157803, -0.175222, 0.249223, -0.405445, 0.961585, -0.265108, -0.264282, -0.254452, -0.180054, -0.169762, -0.041708, -0.284979, 0.365175, 0.37388, 0.106589, 0.133677, 0.134435, 0.133005, 0.138617, 0.141827, 0.118831, 0.090674, 0.082946]"
CC(=O)C1C2C3COC(O3)C(=O)C2C2C=Cc3ccccc3N12,"[-0.478899, 0.5013, -0.457955, -0.032457, -0.092644, 0.138958, -0.009562, -0.31249, 0.230253, -0.31695, 0.391053, -0.426296, -0.170194, 0.13268, -0.149983, -0.139521, 0.013825, -0.125916, -0.143698, -0.082994, -0.205085, 0.154216, -0.195637, 0.148036, 0.150214, 0.153872, 0.067248, 0.097136, 0.085718, 0.084547, 0.089979, 0.084762, 0.107683, 0.062604, 0.115107, 0.113299, 0.106095, 0.1042, 0.105376, 0.102124]"
[O-][N+](=O)c1cc2c(n(C(C)C)n(Cc3ccccc3)c2=O)cc1,"[-0.403768, 0.584109, -0.399206, 0.019767, -0.069423, -0.123804, 0.157069, -0.102244, 0.217127, -0.392011, -0.393709, -0.094592, -0.08324, 0.075958, -0.150461, -0.094406, -0.105345, -0.089639, -0.138015, 0.451329, -0.505993, -0.165797, -0.080173, 0.139729, 0.052878, 0.115492, 0.129013, 0.105426, 0.12315, 0.106916, 0.112331, 0.104099, 0.100781, 0.10864, 0.103826, 0.101436, 0.105739, 0.10534, 0.136479, 0.135193]"
O=C1O[C@@]2(C=C(OC)C(=O)[C@H]3[C@@H](O)c4c(cccc4)C[C@@H]23)CC1,"[-0.541364, 0.635953, -0.327581, 0.280349, -0.270837, 0.135917, -0.184696, -0.133336, 0.407855, -0.411454, -0.195164, 0.208432, -0.565159, -0.0292, 0.069768, -0.154344, -0.101005, -0.109259, -0.127619, -0.192256, -0.073167, -0.199258, -0.276884, 0.14335, 0.101309, 0.099856, 0.095919, 0.121098, 0.062939, 0.35984, 0.105506, 0.101693, 0.103912, 0.107637, 0.095325, 0.084606, 0.087108, 0.10515, 0.106405, 0.13568, 0.136976]"
CC1NC(Cc2ccccc2)COC1c1ccco1,"[-0.393242, 0.156413, -0.498044, 0.127063, -0.2245, 0.109544, -0.156315, -0.093988, -0.112987, -0.091929, -0.157586, 0.009545, -0.297887, 0.091993, 0.155813, -0.255163, -0.202735, 0.010068, -0.136975, 0.11346, 0.113262, 0.114208, 0.038372, 0.245475, 0.045242, 0.091476, 0.098897, 0.109717, 0.101431, 0.102644, 0.099855, 0.105582, 0.065923, 0.051323, 0.057185, 0.151692, 0.138996, 0.116173]"
COC(=O)c1cc(Br)c2c(c1)nnn2C,"[-0.128269, -0.241312, 0.568111, -0.529663, -0.055474, -0.138478, 0.049186, -0.082976, 0.031317, 0.121488, -0.119875, -0.252226, -0.102715, 0.132041, -0.24974, 0.107282, 0.107067, 0.111963, 0.130903, 0.147114, 0.125528, 0.12477, 0.143959]"
CCCN(CCC)CCc1ccc(O)c2c1CC(=O)N2C,"[-0.324799, -0.096849, -0.03141, -0.219225, -0.030137, -0.103979, -0.31993, -0.021868, -0.180096, 0.046008, -0.145621, -0.245815, 0.231229, -0.486435, 0.006786, -0.020636, -0.294357, 0.516652, -0.566611, -0.084011, -0.199061, 0.09617, 0.099406, 0.095161, 0.069219, 0.065438, 0.060832, 0.03392, 0.059775, 0.054995, 0.066074, 0.064743, 0.096865, 0.095511, 0.098086, 0.03977, 0.062818, 0.091366, 0.085295, 0.104294, 0.125132, 0.396787, 0.136871, 0.142175, 0.106969, 0.113804, 0.108691]"
COc1cccc2c1SCCCC2CC(=O)O,"[-0.129676, -0.211951, 0.23416, -0.25222, -0.058339, -0.193564, 0.064301, -0.090666, -0.10816, -0.135539, -0.111662, -0.159248, 0.023634, -0.321294, 0.712365, -0.560357, -0.566593, 0.097826, 0.095763, 0.11242, 0.119695, 0.106523, 0.105739, 0.107693, 0.089742, 0.077975, 0.07621, 0.071039, 0.07665, 0.062759, 0.115991, 0.131349, 0.417435]"
CC(C)Cc1nc2c(Br)scc2n1C,"[-0.370894, 0.146096, -0.366289, -0.254707, 0.335957, -0.486705, 0.103291, -0.086137, -0.043661, 0.087611, -0.306849, 0.092856, -0.058696, -0.211171, 0.103518, 0.111068, 0.1032, 0.050389, 0.106588, 0.104533, 0.104627, 0.104208, 0.117125, 0.165355, 0.13023, 0.10772, 0.110737]"
BrC(C(=O)Nc1cc(C(=O)NC(=O)N)ccc1)C,"[-0.172532, 0.009491, 0.533865, -0.489343, -0.431491, 0.262379, -0.215937, -0.035435, 0.576848, -0.495005, -0.532201, 0.775604, -0.59575, -0.75319, -0.147007, -0.066737, -0.185876, -0.358721, 0.113379, 0.303505, 0.132851, 0.324114, 0.357683, 0.347857, 0.113996, 0.11267, 0.130207, 0.13252, 0.126444, 0.125812]"
CC(C)(C)OC(=O)N1CCCC(CC(N)C(F)(F)F)C1,"[-0.419394, 0.450917, -0.435837, -0.432915, -0.356949, 0.666284, -0.599282, -0.252873, -0.007588, -0.140545, -0.158569, 0.010997, -0.213367, 0.025749, -0.698368, 0.729639, -0.245092, -0.256462, -0.263617, -0.043395, 0.118564, 0.119963, 0.120149, 0.123358, 0.127481, 0.120676, 0.127875, 0.121023, 0.12277, 0.069588, 0.062911, 0.085691, 0.077489, 0.075771, 0.070717, 0.059338, 0.091276, 0.089385, 0.096387, 0.296518, 0.307124, 0.068335, 0.088277]"
N#CC(C#N)=c1n(CC=C)c2c3c(ccc2)cccc13,"[-0.443913, 0.283964, -0.146745, 0.293887, -0.447692, 0.16749, -0.070275, -0.024905, -0.059564, -0.321893, 0.12453, -0.059443, 0.086655, -0.153287, -0.075487, -0.169577, -0.10342, -0.093133, -0.070576, -0.016552, 0.102857, 0.100732, 0.102523, 0.144108, 0.139786, 0.114719, 0.114046, 0.127407, 0.119754, 0.117354, 0.116649]"
CC(N)c1nnnn1C1CCN(Cc2ccccc2)CC1,"[-0.381896, 0.187544, -0.694869, 0.207208, -0.319061, -0.09974, -0.148768, 0.029349, 0.123758, -0.20418, -0.01078, -0.207814, -0.0736, 0.08544, -0.139021, -0.097223, -0.109135, -0.094935, -0.160546, -0.028534, -0.211636, 0.127134, 0.112551, 0.124628, 0.042788, 0.292812, 0.298529, 0.059914, 0.102701, 0.098517, 0.060153, 0.055241, 0.048906, 0.079165, 0.103784, 0.103632, 0.100088, 0.102002, 0.10252, 0.080417, 0.061301, 0.088194, 0.103462]"
CC(C)n1c(=O)n(CC(=O)O)c(=O)c2c3c(sc12)CCCC3,"[-0.397297, 0.227051, -0.395855, -0.183165, 0.584545, -0.559276, -0.238979, -0.164697, 0.677659, -0.539236, -0.551876, 0.518026, -0.515496, -0.242556, 0.053725, -0.037921, 0.020506, 0.128204, -0.142373, -0.11739, -0.123287, -0.149526, 0.123492, 0.129438, 0.108142, 0.072717, 0.13022, 0.105436, 0.124604, 0.142137, 0.141926, 0.424467, 0.088883, 0.083614, 0.073946, 0.075214, 0.073021, 0.071869, 0.088072, 0.092013]"
O=C(OCC)c1nnn2c1N(C)C(=O)C1C2CCCC1,"[-0.540582, 0.570752, -0.276271, 0.12367, -0.365001, -0.13567, -0.207533, -0.11781, 0.008295, 0.192206, -0.113593, -0.208585, 0.493608, -0.495447, -0.156226, 0.102619, -0.175265, -0.122478, -0.125134, -0.139633, 0.065836, 0.063115, 0.116796, 0.115858, 0.116163, 0.121402, 0.122652, 0.119443, 0.11305, 0.074454, 0.091769, 0.089905, 0.080213, 0.074505, 0.076689, 0.073952, 0.088033, 0.08424]"
CSc1nc(C)c(CCOC(C)=O)c(Cl)n1,"[-0.347718, -0.036113, 0.355802, -0.43014, 0.335979, -0.404288, -0.107272, -0.180261, 0.07395, -0.300311, 0.688542, -0.499259, -0.561795, 0.293137, -0.088097, -0.441399, 0.137717, 0.154728, 0.137343, 0.139057, 0.138395, 0.13733, 0.097322, 0.101743, 0.066196, 0.069005, 0.159161, 0.159559, 0.151685]"
CCc1ccc(C(CC)(NCC(F)(F)F)C(N)=O)cc1,"[-0.320005, -0.120944, 0.108915, -0.154505, -0.128579, 0.018988, 0.091393, -0.15003, -0.329927, -0.408716, -0.208202, 0.766412, -0.271386, -0.267318, -0.240826, 0.580415, -0.67895, -0.553618, -0.135918, -0.162248, 0.101057, 0.100774, 0.101954, 0.077899, 0.076938, 0.110251, 0.103136, 0.091873, 0.083328, 0.096404, 0.108169, 0.109578, 0.264779, 0.121401, 0.119665, 0.34992, 0.328224, 0.110994, 0.108705]"
CC(C)C1Nc2c(C(=O)O)cccc2C2C=CCC12,"[-0.366997, 0.080442, -0.362711, 0.110842, -0.3944, 0.22037, -0.210686, 0.642169, -0.576303, -0.545049, -0.078502, -0.162717, -0.102049, -0.029016, -0.014225, -0.160054, -0.113326, -0.14681, -0.045643, 0.106167, 0.110301, 0.103022, 0.054089, 0.103865, 0.10675, 0.104417, 0.033461, 0.282535, 0.417385, 0.107752, 0.105765, 0.106834, 0.066437, 0.109992, 0.106204, 0.080537, 0.085322, 0.063832]"
COC(C)(C)c1noc(CS(=O)(=O)NC2CCC(C)CC2)n1,"[-0.120855, -0.298035, 0.325126, -0.425467, -0.431565, 0.265722, -0.242286, -0.093612, 0.43418, -0.413054, 1.210257, -0.571884, -0.585921, -0.585467, 0.187101, -0.197517, -0.149445, 0.081386, -0.366458, -0.153312, -0.176196, -0.457017, 0.105031, 0.083847, 0.081412, 0.130999, 0.126127, 0.133594, 0.134088, 0.124935, 0.137514, 0.185426, 0.185719, 0.322395, 0.057994, 0.081424, 0.082019, 0.069468, 0.074868, 0.044629, 0.100995, 0.100471, 0.101133, 0.068733, 0.072872, 0.078421, 0.080205]"
CC1CCc2c(sc3c2C(c2ccncc2)CC(=O)N3)C1,"[-0.367297, 0.09102, -0.155038, -0.14653, 0.005141, -0.030392, -0.040218, 0.108764, -0.125452, 0.010547, 0.123627, -0.204936, 0.102645, -0.363178, 0.101279, -0.189232, -0.285347, 0.600934, -0.579318, -0.394689, -0.182506, 0.103988, 0.103431, 0.103155, 0.049381, 0.076479, 0.077106, 0.080851, 0.074122, 0.07661, 0.121276, 0.084973, 0.085255, 0.117967, 0.127785, 0.132397, 0.329923, 0.090127, 0.085349]"
O=C(CN1CCC(n2nnn(C3CC3)c2=O)CC1)NC1CCCCC1,"[-0.60074, 0.566576, -0.165204, -0.1695, -0.032911, -0.192845, 0.134353, -0.085259, -0.090121, -0.126924, -0.061208, 0.085673, -0.252679, -0.240694, 0.494763, -0.543533, -0.203945, -0.027639, -0.454878, 0.19175, -0.198762, -0.115293, -0.121425, -0.114514, -0.1932, 0.088688, 0.089823, 0.041255, 0.081743, 0.096034, 0.095042, 0.07249, 0.099179, 0.125695, 0.127795, 0.125449, 0.126127, 0.092939, 0.101056, 0.049654, 0.069515, 0.296897, 0.048237, 0.068312, 0.080849, 0.06582, 0.060294, 0.063374, 0.064824, 0.069062, 0.063554, 0.075598, 0.078854]"
Clc1c(S(=O)(=O)C)c(C2NC(=O)NC2=O)cc(Cl)c1,"[-0.069754, 0.171214, -0.223305, 1.16451, -0.589535, -0.572869, -0.53758, 0.119059, -0.018979, -0.468972, 0.688521, -0.596657, -0.511591, 0.554865, -0.503954, -0.20318, 0.198506, -0.091169, -0.207263, 0.196053, 0.185946, 0.184503, 0.129475, 0.340413, 0.372846, 0.133985, 0.15491]"
CC(C)(C)OC(=O)N(Cc1ccco1)Cn1nnc2ccccc12,"[-0.439595, 0.458154, -0.441415, -0.424624, -0.349955, 0.680241, -0.573455, -0.264885, -0.085051, 0.194901, -0.250673, -0.203397, 0.031753, -0.163126, 0.051705, 0.03134, -0.088789, -0.266339, 0.104837, -0.133445, -0.111733, -0.078211, -0.162821, 0.072331, 0.128862, 0.128226, 0.122509, 0.127738, 0.123271, 0.129604, 0.122315, 0.123719, 0.124011, 0.108661, 0.096519, 0.155512, 0.144844, 0.113701, 0.090878, 0.111369, 0.126842, 0.109215, 0.109243, 0.11521]"
CCOC(=O)C(C)(C#N)Cc1c(F)cccc1Cl,"[-0.36655, 0.124914, -0.265509, 0.560615, -0.512469, 0.045583, -0.37427, 0.279121, -0.432358, -0.192649, -0.077825, 0.264122, -0.145514, -0.240173, -0.040363, -0.180019, 0.125038, -0.090506, 0.119957, 0.118158, 0.11775, 0.06984, 0.072354, 0.132894, 0.133341, 0.137434, 0.115384, 0.107552, 0.144205, 0.119532, 0.130413]"
COc1ccc(-c2c(C(C)=O)c(C)nc3sc(C#N)c(N)c23)cc1,"[-0.135493, -0.209814, 0.26498, -0.205556, -0.108804, 0.006658, 0.090165, -0.196023, 0.536047, -0.482453, -0.473485, 0.328193, -0.412606, -0.38894, 0.175954, 0.022707, -0.2018, 0.298232, -0.471238, 0.284973, -0.595586, -0.131239, -0.094342, -0.227901, 0.113993, 0.099895, 0.099786, 0.134314, 0.115331, 0.138037, 0.15755, 0.160076, 0.137647, 0.140307, 0.13565, 0.340906, 0.311214, 0.119257, 0.123406]"
Cc1cc2n(n1)C(O)(C(F)(F)F)CC(O)(C(F)(F)F)N2,"[-0.386664, 0.296284, -0.426329, 0.317626, -0.06164, -0.397663, 0.260394, -0.536707, 0.677216, -0.224293, -0.223977, -0.232496, -0.331399, 0.322157, -0.581259, 0.67999, -0.219682, -0.226968, -0.234684, -0.472358, 0.128457, 0.134557, 0.131228, 0.170324, 0.422909, 0.14864, 0.154683, 0.394892, 0.316763]"
NCCC(O)c1nnc(C2Cc3ccccc3CN2)o1,"[-0.700048, 0.076416, -0.229362, 0.17456, -0.540594, 0.305172, -0.299006, -0.300038, 0.336069, 0.075294, -0.226435, 0.069805, -0.153672, -0.107996, -0.105164, -0.152638, 0.016289, -0.02033, -0.450362, -0.222385, 0.289696, 0.287763, 0.030327, 0.058263, 0.100022, 0.091816, 0.085887, 0.37356, 0.091469, 0.100934, 0.103186, 0.10929, 0.103562, 0.101679, 0.107642, 0.072427, 0.089577, 0.257326]"
O1[C@@H](n2c3ncnc(NN4CCCC4)c3nc2)[C@H](O)[C@H](O)[C@H]1CO,"[-0.338997, 0.226001, -0.152306, 0.27577, -0.472599, 0.265681, -0.460882, 0.334853, -0.301323, -0.083909, -0.055985, -0.138929, -0.139887, -0.052011, -0.043657, -0.398987, 0.145247, 0.110141, -0.53565, 0.135068, -0.567977, 0.112689, 0.056766, -0.535994, 0.074784, 0.077781, 0.278035, 0.087187, 0.07385, 0.075957, 0.070266, 0.074096, 0.072318, 0.085613, 0.063862, 0.113288, 0.078382, 0.380093, 0.047913, 0.38591, 0.066371, 0.061507, 0.070915, 0.378751]"
CCOc1cccc(OC)c1-c1cc(C#N)c(=O)n(C)n1,"[-0.372553, 0.12009, -0.248167, 0.256364, -0.278591, -0.030235, -0.282365, 0.256974, -0.202097, -0.128897, -0.215368, 0.181929, -0.097889, -0.066924, 0.304273, -0.428781, 0.414137, -0.532439, 0.129868, -0.25315, -0.221852, 0.11917, 0.110759, 0.120889, 0.072116, 0.056557, 0.124452, 0.110854, 0.121406, 0.098001, 0.098627, 0.110932, 0.155158, 0.137428, 0.129328, 0.129996]"
O=C(O)C1=c2ccccc2=NC1C(=O)c1ccccc1,"[-0.552669, 0.647645, -0.536837, -0.125871, 0.048995, -0.116511, -0.06758, -0.05618, -0.164669, 0.239113, -0.385835, -0.006478, 0.429551, -0.441081, -0.044526, -0.092219, -0.097022, -0.066697, -0.09932, -0.085114, 0.424804, 0.118112, 0.115324, 0.115483, 0.131088, 0.122785, 0.105587, 0.109623, 0.105411, 0.111318, 0.113768]"
CCOC(=O)c1sc(S(C)(=O)=O)c2c1CCCC2O,"[-0.373722, 0.123673, -0.27355, 0.587987, -0.532532, -0.19298, 0.168571, -0.236545, 1.180963, -0.523885, -0.603395, -0.600826, -0.0283, 0.090871, -0.158861, -0.118877, -0.209027, 0.240364, -0.563565, 0.120481, 0.121673, 0.114116, 0.069367, 0.071255, 0.183226, 0.185251, 0.19692, 0.092915, 0.094966, 0.079712, 0.073461, 0.093063, 0.093224, 0.056716, 0.377291]"
CC(=O)O[C@@H](C(=O)NO)[C@H](O)COP(=O)(O)O,"[-0.504928, 0.706735, -0.528137, -0.288451, 0.022919, 0.492415, -0.549369, -0.241572, -0.426514, 0.174282, -0.560166, 0.022016, -0.477633, 1.560328, -0.836587, -0.709078, -0.712309, 0.179002, 0.16343, 0.176904, 0.087841, 0.317665, 0.347286, 0.063603, 0.39145, 0.099027, 0.090965, 0.467463, 0.47141]"
COc1ccccc1C=CCN(C)[C@@H]1CCN(C)[C@@H](C)C1,"[-0.124452, -0.25006, 0.199149, -0.210378, -0.085881, -0.122322, -0.129306, 0.006153, -0.147426, -0.101135, -0.025145, -0.203488, -0.229462, 0.125574, -0.201306, -0.023672, -0.208803, -0.227059, 0.165329, -0.382135, -0.238555, 0.084312, 0.087676, 0.101629, 0.127265, 0.103122, 0.104901, 0.105681, 0.106488, 0.098051, 0.069328, 0.05708, 0.075601, 0.09796, 0.097274, 0.042987, 0.080969, 0.082486, 0.03861, 0.069047, 0.098093, 0.097523, 0.075006, 0.015382, 0.111138, 0.114166, 0.104744, 0.082475, 0.085384]"
OCc1ccc(OCc2c(F)c(F)c(F)c(F)c2F)cc1,"[-0.553659, 0.085329, 0.013459, -0.120129, -0.245374, 0.260632, -0.243342, 0.070645, -0.141317, 0.16918, -0.102841, 0.06477, -0.094608, 0.105147, -0.089803, 0.068286, -0.097281, 0.157421, -0.109684, -0.211904, -0.116683, 0.374371, 0.070942, 0.048394, 0.10644, 0.120738, 0.084006, 0.083133, 0.134017, 0.109715]"
CCC(CC)(C(=O)O)n1nnc2cc3c(cc12)OCO3,"[-0.320277, -0.140565, 0.075359, -0.131658, -0.33227, 0.609762, -0.523486, -0.535952, 0.035205, -0.115528, -0.264152, 0.098702, -0.24269, 0.151866, 0.178707, -0.27425, 0.079067, -0.242608, 0.222138, -0.246235, 0.101146, 0.100641, 0.114596, 0.0919, 0.087941, 0.086288, 0.105515, 0.111525, 0.101436, 0.117639, 0.432974, 0.161076, 0.148282, 0.079044, 0.07886]"
O=c1nc(N)ccn1[C@@H]1O[C@](C#N)(CO)[C@@H](O)[C@H]1O,"[-0.575534, 0.649317, -0.613912, 0.533568, -0.65061, -0.356438, 0.101247, -0.203624, 0.21473, -0.327995, 0.161794, 0.238448, -0.407319, 0.031374, -0.511135, 0.10688, -0.521147, 0.101038, -0.508413, 0.358384, 0.356831, 0.154985, 0.102632, 0.087233, 0.102277, 0.084842, 0.361155, 0.081515, 0.371745, 0.095012, 0.38112]"
O1O[C@H](c2ccc(C)cc2)OO[C@H]1c1ccc(C=NCCO)cc1,"[-0.158712, -0.1757, 0.259313, -0.017614, -0.117143, -0.164935, 0.169529, -0.378167, -0.157912, -0.102004, -0.175506, -0.179825, 0.256055, 0.005473, -0.117064, -0.102453, 0.047987, 0.084749, -0.306651, -0.028887, 0.106935, -0.563843, -0.124305, -0.118559, 0.063434, 0.110789, 0.11132, 0.121416, 0.11917, 0.119545, 0.113465, 0.104399, 0.067728, 0.116548, 0.102941, 0.069886, 0.084765, 0.061781, 0.044605, 0.044128, 0.375464, 0.112532, 0.115323]"
s1c([N+]([O-])=O)cn(CC=C)c1=NC(=O)C(C)(C)C,"[0.044843, -0.084288, 0.599616, -0.411209, -0.390776, -0.005117, -0.003371, -0.031254, -0.060903, -0.297616, 0.302888, -0.506631, 0.555471, -0.49692, 0.157824, -0.380505, -0.372898, -0.374469, 0.156581, 0.105153, 0.107485, 0.102343, 0.139371, 0.138661, 0.110974, 0.111491, 0.110503, 0.106121, 0.116425, 0.114659, 0.102976, 0.117412, 0.115161]"
CN(Cc1ccccc1)c1c2c(nc3nncn13)CCC2,"[-0.216093, -0.173758, -0.07088, 0.081576, -0.144722, -0.092477, -0.104247, -0.091691, -0.151785, 0.229783, -0.105941, 0.287515, -0.434266, 0.393826, -0.34555, -0.234018, 0.053995, -0.107061, -0.19855, -0.108535, -0.134009, 0.112166, 0.112545, 0.089998, 0.067894, 0.095474, 0.106113, 0.104314, 0.102553, 0.101227, 0.106252, 0.122501, 0.108384, 0.107122, 0.076631, 0.07657, 0.086946, 0.090198]"
P(=O)(OCC)(c1ccc(N(C)C)cc1)C(O)c1ccncc1,"[1.011613, -0.748783, -0.408278, 0.145498, -0.36082, -0.242482, -0.015853, -0.218284, 0.20412, -0.078383, -0.226353, -0.225752, -0.219032, -0.041749, -0.023372, -0.505604, 0.109545, -0.188958, 0.096672, -0.363034, 0.100579, -0.18904, 0.063166, 0.06147, 0.119916, 0.105556, 0.110246, 0.103756, 0.108609, 0.092294, 0.105225, 0.113426, 0.092527, 0.112265, 0.10607, 0.113137, 0.114654, 0.085549, 0.376814, 0.112842, 0.084852, 0.081842, 0.123533]"
O=c1n(Cc2c(Cn3c(O)n[nH]c3=O)cccc2)c(O)n[nH]1,"[-0.592406, 0.586825, -0.249577, -0.046406, -0.024046, -0.013103, -0.043881, -0.251236, 0.475657, -0.461069, -0.390729, -0.293031, 0.584831, -0.592495, -0.118467, -0.068555, -0.073429, -0.118023, 0.474647, -0.460635, -0.393411, -0.293085, 0.117513, 0.094608, 0.11902, 0.092062, 0.383238, 0.352184, 0.118774, 0.112967, 0.116318, 0.119422, 0.384058, 0.351461]"
Cl/C([N+]([O-])=O)=C\C([N+]([O-])=O)=C1Nc2c(cccc2)N1,"[-0.032889, 0.079972, 0.573731, -0.395297, -0.370785, -0.146667, -0.154635, 0.578436, -0.428819, -0.474829, 0.345675, -0.333456, 0.15131, 0.149102, -0.182148, -0.095265, -0.100787, -0.177061, -0.325387, 0.147961, 0.352434, 0.136647, 0.110887, 0.114314, 0.137904, 0.339653]"
Cc1oc(C)c(S(N)(=O)=O)c1C(=O)NCC1CC1C,"[-0.418789, 0.303303, -0.185469, 0.320462, -0.419172, -0.306648, 1.274354, -0.79007, -0.587728, -0.585261, -0.196464, 0.541583, -0.565977, -0.420606, 0.022173, -0.074686, -0.28764, 0.020297, -0.34204, 0.142979, 0.141234, 0.14956, 0.150306, 0.145755, 0.131892, 0.351941, 0.3595, 0.291121, 0.078697, 0.067049, 0.081602, 0.11053, 0.116088, 0.07465, 0.099735, 0.106398, 0.099345]"
Cc1oc(C(=O)O)cc1CSc1cc(F)ccc1F,"[-0.40939, 0.275347, -0.187163, 0.013583, 0.596558, -0.533951, -0.531681, -0.190137, -0.034911, -0.157254, -0.072052, -0.033273, -0.248737, 0.29118, -0.161889, -0.209479, -0.181613, 0.226783, -0.145415, 0.150276, 0.143129, 0.140219, 0.415789, 0.163701, 0.117014, 0.118999, 0.151675, 0.148102, 0.14459]"
CSc1[s+]c(-c2ccccc2)ccc1-c1ccccc1,"[-0.352332, 0.049493, -0.027638, 0.279663, 0.065064, 0.029132, -0.127987, -0.077062, -0.071754, -0.076877, -0.123229, -0.082378, -0.015615, 0.071976, 0.035966, -0.136933, -0.081519, -0.08178, -0.078044, -0.134638, 0.175416, 0.132963, 0.15458, 0.119306, 0.119795, 0.117254, 0.119976, 0.116348, 0.155573, 0.147429, 0.116242, 0.115767, 0.114579, 0.117497, 0.11377]"
O=C(O)c1c(C(F)(F)F)cc2[nH]c(=O)ccc2c1C(F)(F)F,"[-0.530687, 0.631937, -0.534004, -0.056311, -0.097691, 0.762831, -0.246164, -0.23791, -0.243364, -0.168157, 0.240951, -0.378008, 0.562031, -0.570512, -0.220184, -0.050149, 0.012627, -0.143276, 0.759667, -0.239657, -0.244926, -0.22279, 0.440755, 0.149308, 0.342571, 0.158306, 0.122805]"
O=c1cc(N2CCOCC2)nc2scc(-c3ccc(Cl)cc3)n12,"[-0.552916, 0.536264, -0.50437, 0.385414, -0.122361, -0.060685, 0.047763, -0.307267, 0.040522, -0.062783, -0.495106, 0.307675, 0.071, -0.285207, 0.16778, 0.048093, -0.100271, -0.155994, 0.160099, -0.149657, -0.158282, -0.096711, -0.168707, 0.14997, 0.09774, 0.080203, 0.079382, 0.055274, 0.056652, 0.080193, 0.099751, 0.077937, 0.181553, 0.114843, 0.131366, 0.132328, 0.118514]"
S(=O)(=O)(n1nnc(CCC)c1CCC)c1ccc([N+]([O-])=O)cc1,"[1.125272, -0.519434, -0.526032, -0.127166, -0.133694, -0.25383, 0.085662, -0.16575, -0.070122, -0.32777, 0.100464, -0.185676, -0.066469, -0.325177, -0.094041, -0.045249, -0.097666, 0.091362, 0.577176, -0.375401, -0.374977, -0.098725, -0.047894, 0.101659, 0.088262, 0.062414, 0.073189, 0.09921, 0.099635, 0.102506, 0.103752, 0.097313, 0.071776, 0.069352, 0.099973, 0.102704, 0.103056, 0.142514, 0.148855, 0.146685, 0.142282]"
COc1ccccc1Cc1nc(=O)[nH]c(C(=O)O)c1Cl,"[-0.13335, -0.217913, 0.202351, -0.238712, -0.072479, -0.135442, -0.121296, -4.7e-05, -0.236517, 0.318408, -0.484764, 0.681534, -0.579012, -0.368183, 0.096797, 0.629879, -0.514983, -0.524542, -0.048964, -0.03746, 0.095201, 0.099421, 0.110779, 0.122611, 0.106644, 0.106545, 0.110306, 0.121981, 0.126567, 0.343245, 0.441393]"
Cn1c(=O)c(C(=O)O)nn(-c2cccc(Cl)c2)c1=O,"[-0.208835, -0.155303, 0.463192, -0.479601, -0.07374, 0.66328, -0.517791, -0.539465, -0.130925, -0.021422, 0.173723, -0.174602, -0.052928, -0.157761, 0.17215, -0.126059, -0.224982, 0.547834, -0.512634, 0.131345, 0.130471, 0.126732, 0.440804, 0.128085, 0.119461, 0.128891, 0.150081]"
N#CC1C2CCCCC2C=CN1C(=O)c1ccccc1,"[-0.440883, 0.275707, 0.07614, -0.040285, -0.160786, -0.118992, -0.127012, -0.152589, 0.024493, -0.215668, -0.024194, -0.156659, 0.484747, -0.516379, -0.031945, -0.115712, -0.086571, -0.098792, -0.085787, -0.115795, 0.102704, 0.077734, 0.080927, 0.079785, 0.072503, 0.073374, 0.069101, 0.069578, 0.077687, 0.076375, 0.067171, 0.115959, 0.101655, 0.119631, 0.109957, 0.108654, 0.10896, 0.115205]"
COc1ccccc1S(=O)(=O)Oc1ccccc1C,"[-0.127188, -0.197617, 0.277007, -0.231194, -0.035011, -0.134157, -0.055404, -0.226483, 1.218149, -0.558029, -0.561156, -0.363005, 0.206418, -0.197398, -0.094652, -0.107986, -0.14971, 0.069276, -0.363523, 0.103398, 0.102169, 0.118234, 0.127989, 0.11437, 0.116897, 0.125976, 0.135017, 0.10804, 0.104742, 0.107504, 0.126275, 0.120687, 0.120362]"
Cc1ccoc1C(=O)Cc1nc2cc(F)ccc2c(=O)[nH]1,"[-0.361962, 0.126114, -0.272584, 0.087495, -0.130433, -0.023407, 0.436486, -0.455084, -0.34545, 0.466962, -0.513225, 0.274781, -0.313726, 0.332825, -0.159173, -0.240397, -0.041438, -0.163793, 0.544803, -0.560547, -0.417128, 0.129964, 0.129966, 0.135132, 0.155427, 0.125357, 0.151473, 0.147766, 0.158012, 0.146939, 0.121153, 0.327692]"
[O-][N+](=O)c1nnn(C2=C(C)OC(N)=C(C#N)C2c2cnccc2)n1,"[-0.349362, 0.560074, -0.335367, 0.230345, -0.230951, -0.071973, 0.266287, -0.080611, 0.288176, -0.419852, -0.209822, 0.443357, -0.649073, -0.258956, 0.30417, -0.476151, -0.025401, 0.010261, 0.050256, -0.334216, 0.090307, -0.128726, -0.092229, -0.260986, 0.153126, 0.148458, 0.152681, 0.358142, 0.364584, 0.09222, 0.084836, 0.086505, 0.121071, 0.118822]"
C[C@]12CNC[C@](C)(CN(Cc3ccccc3)C1)[C@H]2O,"[-0.376493, 0.090323, -0.035155, -0.422118, -0.024219, 0.085274, -0.380393, -0.081797, -0.190523, -0.070645, 0.086475, -0.13513, -0.095394, -0.115275, -0.097454, -0.159403, -0.077049, 0.163753, -0.548451, 0.104859, 0.107151, 0.107866, 0.062193, 0.052708, 0.251863, 0.034384, 0.07322, 0.105987, 0.107667, 0.109841, 0.048875, 0.067436, 0.054286, 0.081126, 0.100704, 0.101443, 0.101234, 0.101542, 0.104765, 0.038677, 0.072711, 0.053012, 0.340127]"
OC12CC(C3COC1O3)n1nc(-c3ccncc3)nc1N2,"[-0.551028, 0.385074, -0.29223, 0.051932, 0.114057, -0.002229, -0.317786, 0.223564, -0.30819, 0.016881, -0.373806, 0.284099, 0.070419, -0.165678, 0.094772, -0.35959, 0.09421, -0.171555, -0.544174, 0.428757, -0.517273, 0.395542, 0.125984, 0.132446, 0.100142, 0.092808, 0.086019, 0.085892, 0.077764, 0.120773, 0.084988, 0.084814, 0.120283, 0.33232]"
O=C1NCCN1S(=O)(=O)c1ccccc1Cl,"[-0.586485, 0.65021, -0.45519, 0.029925, -0.013227, -0.384019, 1.149055, -0.558971, -0.522993, -0.174335, -0.064137, -0.099812, -0.043212, -0.151246, 0.151939, -0.066985, 0.323658, 0.071517, 0.0715, 0.094884, 0.080494, 0.129943, 0.118979, 0.115329, 0.133181]"
Cc1ccccc1CC(C)(C)NS(=O)(=O)N(C)C,"[-0.371898, 0.103017, -0.164307, -0.105433, -0.113445, -0.14667, 0.057091, -0.239111, 0.383615, -0.421237, -0.427865, -0.597147, 1.236267, -0.603398, -0.573957, -0.230272, -0.210005, -0.209972, 0.116906, 0.118981, 0.112996, 0.103767, 0.102725, 0.102518, 0.106297, 0.093468, 0.096066, 0.117306, 0.11946, 0.124568, 0.119647, 0.127306, 0.117842, 0.315041, 0.092346, 0.115185, 0.115132, 0.0953, 0.103283, 0.118584]"
COc1ccc(F)c(C(C)(C)N)c1Br,"[-0.130973, -0.207507, 0.193869, -0.199607, -0.207492, 0.249392, -0.161218, -0.103155, 0.391134, -0.402759, -0.427828, -0.723019, -0.026825, -0.081088, 0.114344, 0.09899, 0.099132, 0.125854, 0.138022, 0.121899, 0.11869, 0.109758, 0.104206, 0.114768, 0.113602, 0.289608, 0.288202]"
O=C(OCc1ccccc1)N1[C@@H]2[C@@H](CC=C)C(=O)N[C@H]2CC1,"[-0.569159, 0.659563, -0.306296, 0.034105, 0.068547, -0.136194, -0.097167, -0.107379, -0.094046, -0.152725, -0.26818, 0.058773, -0.135294, -0.143539, -0.026962, -0.348019, 0.545353, -0.538075, -0.476781, 0.128328, -0.20898, -0.005295, 0.080827, 0.081741, 0.107321, 0.104893, 0.104149, 0.104941, 0.109732, 0.066, 0.106381, 0.085221, 0.090775, 0.084488, 0.123689, 0.13948, 0.329052, 0.051065, 0.098818, 0.098711, 0.079264, 0.072874]"
Cc1cccc(NC(=O)c2ccc(CO)cc2)c1F,"[-0.359456, 0.053882, -0.16499, -0.103632, -0.181868, 0.134006, -0.407277, 0.539669, -0.520355, -0.059747, -0.098886, -0.134811, 0.080602, 0.077594, -0.540018, -0.151852, -0.114904, 0.124978, -0.136809, 0.124932, 0.119412, 0.120037, 0.111121, 0.109709, 0.133406, 0.295869, 0.112779, 0.11641, 0.057214, 0.058732, 0.378103, 0.114094, 0.112056]"
CC(C(=O)O)C1=NC2CCCN=C2N1C1CCNC1,"[-0.330604, -0.159982, 0.675498, -0.5612, -0.52989, 0.342826, -0.49323, 0.095816, -0.148309, -0.146802, 0.019123, -0.426324, 0.289158, -0.200965, 0.126076, -0.212103, 0.014771, -0.435627, -0.051375, 0.126105, 0.130669, 0.121285, 0.11539, 0.368467, 0.085451, 0.086189, 0.080372, 0.077314, 0.075007, 0.059007, 0.068708, 0.054418, 0.081399, 0.090186, 0.054731, 0.068632, 0.242781, 0.071036, 0.075997]"
Cc1nocc1C(=O)N1CCC2(CC1)C(=O)N(CC(C)C)CCN2C,"[-0.385062, 0.254752, -0.285681, -0.040216, 0.031229, -0.206236, 0.505125, -0.561175, -0.177049, -0.0108, -0.209687, 0.115225, -0.203782, -0.014442, 0.418254, -0.548941, -0.156982, -0.057511, 0.105806, -0.361229, -0.366027, -0.052093, -0.062065, -0.213476, -0.230317, 0.140688, 0.142636, 0.144267, 0.148073, 0.094135, 0.076657, 0.092349, 0.097292, 0.103755, 0.105929, 0.057998, 0.077294, 0.086055, 0.070747, 0.041107, 0.099951, 0.102509, 0.108916, 0.100423, 0.106807, 0.107938, 0.066307, 0.082166, 0.07718, 0.088304, 0.084332, 0.107671, 0.100893]"
Cc1c(C(C)O)cnn1-c1ccc(OC(F)(F)F)cc1,"[-0.386182, 0.14195, -0.159674, 0.299742, -0.419727, -0.566022, -0.051312, -0.326147, 0.075371, 0.150166, -0.142472, -0.177837, 0.257847, -0.405562, 0.966174, -0.251369, -0.263563, -0.264622, -0.174313, -0.136435, 0.135709, 0.130697, 0.130272, 0.048961, 0.117726, 0.118686, 0.117106, 0.370954, 0.119212, 0.125641, 0.144049, 0.145671, 0.129302]"
O=C(O)C(F)c1cccc2c(=O)c3ccccc3oc12,"[-0.511472, 0.603811, -0.521917, 0.075105, -0.184126, -0.078874, -0.080013, -0.10588, -0.059287, -0.136771, 0.411657, -0.486623, -0.140074, -0.06868, -0.115797, -0.047784, -0.205054, 0.252848, -0.190873, 0.222036, 0.425149, 0.101275, 0.114137, 0.117647, 0.121623, 0.119393, 0.113083, 0.113726, 0.141734]"
O=C(O)CC(O)c1cc2cccc(Br)c2o1,"[-0.569042, 0.710829, -0.550438, -0.337743, 0.212213, -0.549156, 0.165097, -0.288678, 0.032523, -0.134311, -0.099053, -0.144806, 0.016015, -0.09484, 0.151736, -0.192614, 0.421894, 0.130528, 0.151609, 0.064106, 0.380709, 0.166332, 0.119569, 0.112786, 0.124734]"
N#Cc1c(C(F)(F)F)[nH]c(=O)n1-c1ccccc1,"[-0.377248, 0.248406, 0.065154, -0.070781, 0.755226, -0.22505, -0.240248, -0.234617, -0.36191, 0.613272, -0.556077, -0.150851, 0.18899, -0.172649, -0.077383, -0.106114, -0.076062, -0.180489, 0.37205, 0.128621, 0.112664, 0.108679, 0.114974, 0.121443]"
O=c1ccn(Cc2nnn[nH]2)c2c(Cl)cccc12,"[-0.525803, 0.427913, -0.310807, 0.045086, -0.030311, -0.121394, 0.285436, -0.330149, -0.07251, -0.109732, -0.199584, 0.090058, 0.052251, -0.072521, -0.128374, -0.084749, -0.083206, -0.09002, 0.152749, 0.122599, 0.136854, 0.134042, 0.339021, 0.13429, 0.118673, 0.12019]"
COC(=O)C(c1ccccc1)C(Cl)(Cl)Cl,"[-0.120912, -0.240965, 0.59009, -0.508856, -0.257843, 0.085461, -0.137528, -0.088029, -0.0947, -0.090089, -0.13719, 0.318279, -0.092864, -0.117745, -0.122972, 0.109536, 0.108823, 0.113676, 0.136964, 0.112751, 0.109145, 0.105859, 0.107256, 0.111854]"
CC(C)CC(N)(C(=O)O)c1ccc(Br)cc1,"[-0.363401, 0.132418, -0.360686, -0.216756, 0.151408, -0.699802, 0.59918, -0.551903, -0.521384, 0.044342, -0.103566, -0.142251, 0.116182, -0.150264, -0.138142, -0.116905, 0.103054, 0.104515, 0.098433, 0.044661, 0.098669, 0.101659, 0.102501, 0.083265, 0.090191, 0.295859, 0.300697, 0.422333, 0.111882, 0.125018, 0.124749, 0.114044]"
Cc1cc(C)c2c(n1)sc1c(=O)n(C(C)(C)C)nnc21,"[-0.410487, 0.352935, -0.284226, 0.215461, -0.380506, -0.11232, 0.167312, -0.410441, 0.084808, -0.177494, 0.451068, -0.503302, -0.035947, 0.352503, -0.421433, -0.421641, -0.42348, -0.02134, -0.228585, 0.160574, 0.131169, 0.134138, 0.134352, 0.135809, 0.129971, 0.130944, 0.125737, 0.12148, 0.128634, 0.128171, 0.11672, 0.133858, 0.115971, 0.121188, 0.129081, 0.129318]"
Cn1c(Cl)cnc1C(O)(CC(=O)O)C(F)(F)C(F)(F)F,"[-0.212631, 0.003705, 0.111097, -0.077154, -0.103619, -0.388124, 0.165764, 0.204235, -0.518207, -0.378966, 0.716736, -0.547641, -0.546035, 0.273613, -0.16999, -0.178188, 0.646039, -0.208456, -0.209077, -0.223142, 0.123197, 0.130552, 0.111745, 0.137815, 0.406972, 0.156357, 0.149383, 0.424021]"
Cc1nnsc1CN1CCC2(O)CCN(S(C)(=O)=O)CC2C1,"[-0.377548, 0.169305, -0.16408, -0.19064, 0.108511, -0.053635, -0.044272, -0.197709, -0.027158, -0.234551, 0.328515, -0.59121, -0.251625, 0.002004, -0.341519, 1.227061, -0.524063, -0.59025, -0.59217, -0.028544, -0.10524, -0.064091, 0.12971, 0.127445, 0.137018, 0.07351, 0.103402, 0.067563, 0.074818, 0.090613, 0.102694, 0.354421, 0.097536, 0.10297, 0.091109, 0.058643, 0.187246, 0.186644, 0.179287, 0.080695, 0.067778, 0.079207, 0.071231, 0.07937]"
N#Cc1c(Br)nc(-c2ccccc2Cl)c(C#N)c1N,"[-0.418156, 0.290154, -0.163457, 0.266053, -0.055553, -0.388623, 0.259766, -0.046104, -0.087917, -0.097923, -0.060113, -0.156217, 0.12518, -0.103798, -0.17331, 0.284508, -0.421255, 0.336389, -0.588748, 0.124292, 0.111598, 0.116491, 0.135496, 0.361612, 0.349636]"
Cc1ccc(NC2Nc3cc(C)nn3S2)c(C)c1,"[-0.371657, 0.144358, -0.161455, -0.193108, 0.151189, -0.440931, 0.266495, -0.434498, 0.280921, -0.425231, 0.284475, -0.381178, -0.398159, -0.017079, -0.04932, 0.070439, -0.364014, -0.216271, 0.115623, 0.114155, 0.114911, 0.109871, 0.11757, 0.280387, 0.081582, 0.313117, 0.161942, 0.126463, 0.131386, 0.124036, 0.11754, 0.127693, 0.109423, 0.109325]"
COc1ccc(OC)c(C2(CO)CCN(C)CC2)c1,"[-0.134164, -0.222853, 0.241473, -0.233993, -0.209684, 0.182072, -0.194554, -0.136873, -0.020132, 0.088346, 0.068336, -0.545669, -0.206102, -0.004723, -0.195739, -0.227924, -0.02561, -0.205051, -0.256718, 0.108103, 0.092864, 0.093656, 0.118539, 0.115835, 0.096515, 0.093349, 0.107177, 0.038546, 0.065046, 0.358378, 0.089433, 0.083178, 0.047237, 0.054704, 0.073519, 0.097477, 0.094207, 0.07308, 0.048381, 0.086416, 0.080918, 0.123003]"
ON=C1C[C@@]2(N3CCOCC3)CC[C@]1(Cc1ccccc1)CC2,"[-0.398629, -0.228103, 0.193575, -0.260525, 0.219131, -0.25544, -0.077186, 0.044663, -0.29879, 0.041224, -0.077758, -0.193183, -0.154901, 0.087273, -0.225712, 0.115743, -0.151751, -0.098672, -0.115757, -0.098867, -0.152155, -0.156536, -0.190823, 0.378913, 0.11271, 0.108739, 0.07932, 0.053613, 0.070339, 0.047778, 0.072364, 0.049024, 0.082214, 0.053451, 0.080645, 0.081546, 0.078621, 0.080189, 0.082237, 0.083119, 0.105541, 0.099132, 0.101926, 0.100212, 0.106397, 0.077721, 0.082804, 0.082981, 0.081644]"
O=C(COc1cc(=O)n2ccccc2n1)Nc1ccccc1,"[-0.492309, 0.549322, -0.086186, -0.203051, 0.463024, -0.496836, 0.533656, -0.552213, -0.104436, 0.047663, -0.166653, -0.019502, -0.198141, 0.375482, -0.535772, -0.439528, 0.248317, -0.214068, -0.081901, -0.128026, -0.078749, -0.202202, 0.109651, 0.110054, 0.160281, 0.120772, 0.134833, 0.123231, 0.143376, 0.315479, 0.118871, 0.105834, 0.10356, 0.10741, 0.128758]"
CC(N)c1c(F)cccc1SCC1CCCC1,"[-0.409822, 0.238879, -0.72141, -0.102442, 0.263925, -0.149329, -0.229238, -0.061322, -0.15396, 0.048288, -0.13411, -0.169686, 0.052677, -0.157529, -0.120106, -0.115562, -0.159691, 0.11021, 0.111628, 0.111607, 0.036113, 0.277408, 0.295511, 0.139716, 0.113667, 0.10887, 0.096618, 0.092738, 0.056877, 0.070682, 0.074224, 0.061402, 0.064657, 0.06453, 0.059761, 0.063438, 0.070781]"
CC(C)(CO)n1c(N2CCNCC2)nc2ccccc12,"[-0.417119, 0.28561, -0.409086, 0.03375, -0.52268, -0.180335, 0.397696, -0.242816, -0.04121, -0.015128, -0.442941, 0.01246, -0.034026, -0.517853, 0.153114, -0.159461, -0.119499, -0.108635, -0.187808, 0.089949, 0.116191, 0.13331, 0.123208, 0.11751, 0.115212, 0.119097, 0.054972, 0.079649, 0.368191, 0.081753, 0.056845, 0.078231, 0.058805, 0.240219, 0.058297, 0.050657, 0.07414, 0.064621, 0.119288, 0.102206, 0.101553, 0.112062]"
CCOC(=O)CN1CCNCC1c1nc2ccccc2[nH]1,"[-0.364291, 0.12019, -0.290091, 0.606301, -0.537014, -0.187476, -0.200614, -0.064477, -0.014703, -0.419678, -0.033047, 0.009501, 0.315616, -0.494198, 0.146071, -0.163336, -0.119634, -0.106762, -0.191032, 0.143042, -0.35011, 0.119198, 0.122323, 0.118611, 0.071702, 0.07293, 0.09629, 0.114384, 0.083464, 0.06426, 0.07713, 0.064668, 0.236819, 0.067587, 0.078158, 0.084932, 0.120911, 0.101342, 0.100793, 0.11187, 0.28837]"
C=CCNC(=O)[C@H]1N=c2ccc(C)cc2=C1NC(=O)c1cccc(C)c1,"[-0.346098, -0.058023, 0.031417, -0.382923, 0.534356, -0.565617, -0.052655, -0.483917, 0.253832, -0.179165, -0.103341, 0.13429, -0.375437, -0.172316, -0.090049, 0.199984, -0.390341, 0.53973, -0.499986, -0.039877, -0.135654, -0.081276, -0.158298, 0.170075, -0.376598, -0.176645, 0.135867, 0.139052, 0.102535, 0.094599, 0.08147, 0.304535, 0.136756, 0.120791, 0.111931, 0.117293, 0.11644, 0.121619, 0.115494, 0.294495, 0.115294, 0.107974, 0.109684, 0.120491, 0.11992, 0.120976, 0.117316]"
CCC1(C)COC(c2ccc(OC)c(OC)c2)OC1,"[-0.323141, -0.127825, 0.105169, -0.375797, 0.01332, -0.329924, 0.324476, 0.005528, -0.127417, -0.223521, 0.139114, -0.18854, -0.135122, 0.157989, -0.20135, -0.127785, -0.249999, -0.325363, 0.015806, 0.101705, 0.099745, 0.102955, 0.064875, 0.072224, 0.110672, 0.106124, 0.106791, 0.076483, 0.047228, 0.016786, 0.110959, 0.122078, 0.109194, 0.096429, 0.096545, 0.091694, 0.090776, 0.091672, 0.133605, 0.07625, 0.049591]"
CC(C)CC(C#N)N(C)C(=O)Cc1cccs1,"[-0.366069, 0.12768, -0.36158, -0.215887, 0.082047, 0.273459, -0.445675, -0.154486, -0.225351, 0.521491, -0.554894, -0.27965, 0.058465, -0.192729, -0.114709, -0.197359, 0.051816, 0.10561, 0.10711, 0.110258, 0.046568, 0.10513, 0.104045, 0.106462, 0.103749, 0.087211, 0.108836, 0.106546, 0.124665, 0.112993, 0.137433, 0.125294, 0.130581, 0.120205, 0.150735]"
CCN(Cc1ccccc1O)CC1(C)Cc2c(N)nc(N)nc2O1,"[-0.348728, 0.020274, -0.164348, -0.069239, -0.027859, -0.110887, -0.14683, -0.077796, -0.261009, 0.271436, -0.505456, -0.130392, 0.335993, -0.425262, -0.208164, -0.284345, 0.46629, -0.6574, -0.632755, 0.623765, -0.690108, -0.614887, 0.432051, -0.276603, 0.095909, 0.109276, 0.105301, 0.061825, 0.039185, 0.059569, 0.083507, 0.105596, 0.101404, 0.102454, 0.120897, 0.404007, 0.084519, 0.077838, 0.125567, 0.12721, 0.115492, 0.092473, 0.096085, 0.3385, 0.341341, 0.341766, 0.352537]"
S(=O)(=O)(Oc1sc(SCC(C)C)nn1)C,"[1.3156, -0.538517, -0.539886, -0.352078, 0.338852, 0.022804, 0.087241, -0.034904, -0.164308, 0.138698, -0.368409, -0.36514, -0.214886, -0.298203, -0.548612, 0.108487, 0.104208, 0.051162, 0.096653, 0.109902, 0.110753, 0.106377, 0.110839, 0.111818, 0.192559, 0.211469, 0.207521]"
CC(C)CN(C)c1ccc(S(=O)(=O)N(C)C)cc1N,"[-0.363821, 0.109227, -0.372608, -0.062175, -0.170788, -0.225472, 0.073961, -0.155286, -0.127764, -0.095226, 1.110397, -0.580593, -0.571076, -0.240869, -0.208769, -0.211744, -0.213848, 0.23552, -0.649144, 0.101385, 0.103059, 0.104889, 0.046864, 0.10471, 0.103089, 0.098882, 0.055652, 0.071304, 0.107589, 0.084682, 0.103475, 0.124465, 0.114933, 0.094165, 0.102882, 0.116365, 0.109937, 0.091501, 0.114282, 0.135405, 0.307163, 0.323401]"
Cc1cc(=O)c2c(O)c3cc(C(C)(C)O)oc3cc2o1,"[-0.42513, 0.364433, -0.412175, 0.471031, -0.511359, -0.279944, 0.320934, -0.436489, -0.165275, -0.266852, 0.16966, 0.37733, -0.434648, -0.434688, -0.57608, -0.190252, 0.263595, -0.360543, 0.275478, -0.197607, 0.144288, 0.142165, 0.144173, 0.159091, 0.397017, 0.153939, 0.125553, 0.124706, 0.128784, 0.129497, 0.124236, 0.126072, 0.383816, 0.165242]"
Cn1c2ccccc2c(=O)c2c([N+](=O)[O-])ccc(NCCN)c12,"[-0.219071, -0.151118, 0.166144, -0.181806, -0.064753, -0.111637, -0.074442, -0.108172, 0.418036, -0.454198, -0.128226, 0.009072, 0.581214, -0.39318, -0.425801, -0.102335, -0.200148, 0.192331, -0.345465, -0.003831, 0.038851, -0.687432, 0.063183, 0.109741, 0.109123, 0.109667, 0.124789, 0.11053, 0.112687, 0.117297, 0.137001, 0.124987, 0.288679, 0.088101, 0.072313, 0.068197, 0.038269, 0.287488, 0.283917]"
COc1ccccc1SCc1cc(=O)n(C)c(=O)n1C,"[-0.127103, -0.211467, 0.235262, -0.234996, -0.048716, -0.129632, -0.094666, -0.068642, -0.097035, -0.208388, 0.255455, -0.413703, 0.532314, -0.546537, -0.186041, -0.2012, 0.566911, -0.570523, -0.123155, -0.216606, 0.112899, 0.099526, 0.097071, 0.122832, 0.108757, 0.110498, 0.110064, 0.132738, 0.128116, 0.163102, 0.121419, 0.109558, 0.119788, 0.133286, 0.112406, 0.106408]"
CC1=CC=CC2=C(C)C(C3NCCc4[nH]cnc43)NC12,"[-0.371015, 0.119129, -0.202212, -0.095493, -0.149558, -0.04139, 0.061511, -0.357535, 0.080669, 0.076289, -0.447325, 0.020705, -0.211601, 0.103527, -0.295809, 0.121864, -0.443546, 0.036358, -0.481359, 0.091638, 0.12175, 0.118145, 0.119418, 0.105184, 0.098602, 0.102787, 0.110446, 0.115847, 0.113199, 0.059624, 0.06395, 0.239712, 0.067683, 0.066946, 0.091631, 0.083817, 0.316933, 0.100656, 0.242851, 0.045974]"
Nc1cc(F)c2c(I)n[nH]c2c1,"[-0.657841, 0.363791, -0.387759, 0.321564, -0.149913, -0.217104, 0.104715, -0.051361, -0.284641, -0.161385, 0.218776, -0.382876, 0.334731, 0.332784, 0.156715, 0.316611, 0.143191]"
O=C(OCC)N=C(NCC1CCCCC1)NCCCc1nc[nH]c1,"[-0.624258, 0.742668, -0.312943, 0.122528, -0.368705, -0.69803, 0.577493, -0.430077, -0.004556, 0.012377, -0.156184, -0.117772, -0.124072, -0.11946, -0.155646, -0.41816, 0.035993, -0.143217, -0.169382, 0.163059, -0.465222, 0.132624, -0.243467, -0.154137, 0.060386, 0.060978, 0.115103, 0.113241, 0.114754, 0.285569, 0.063033, 0.061369, 0.059616, 0.068765, 0.070849, 0.064909, 0.064976, 0.064478, 0.064394, 0.062673, 0.063857, 0.070993, 0.074894, 0.28689, 0.074415, 0.061117, 0.081472, 0.074079, 0.090765, 0.093163, 0.108356, 0.312075, 0.131376]"
CC(=O)C(O)C(c1ccccc1)c1c(O)oc2ccccc2c1=O,"[-0.458891, 0.486343, -0.491375, 0.091148, -0.531374, -0.032673, 0.067699, -0.147622, -0.098412, -0.106567, -0.095903, -0.135689, -0.281343, 0.47759, -0.45976, -0.2457, 0.252184, -0.207111, -0.056931, -0.116541, -0.071128, -0.135159, 0.402199, -0.502017, 0.143875, 0.15038, 0.143059, 0.058409, 0.380553, 0.091814, 0.11018, 0.102349, 0.099166, 0.10291, 0.101958, 0.430971, 0.140575, 0.111676, 0.110987, 0.118172]"
O=C(O)C1(c2ccoc2Br)CCCC1,"[-0.552734, 0.637243, -0.550357, 0.016379, -0.043488, -0.238036, 0.038735, -0.149277, 0.132231, -0.055781, -0.163556, -0.116423, -0.115112, -0.157419, 0.426256, 0.152687, 0.122946, 0.091043, 0.085895, 0.064445, 0.072575, 0.067986, 0.071298, 0.08544, 0.077027]"
CN1C(c2ccccc2)CC2(O)C(O)CCCCC12,"[-0.227359, -0.195219, 0.088903, 0.061365, -0.138943, -0.098103, -0.118218, -0.095718, -0.15872, -0.2589, 0.264607, -0.565057, 0.163371, -0.569242, -0.189299, -0.118702, -0.116352, -0.176125, 0.04521, 0.098788, 0.07626, 0.099201, 0.038262, 0.095881, 0.099021, 0.099315, 0.098725, 0.103063, 0.106414, 0.093042, 0.366982, 0.034363, 0.376727, 0.074656, 0.075137, 0.068282, 0.066269, 0.063412, 0.063794, 0.067906, 0.07647, 0.060533]"
Clc1c(C(=O)/C=C(/N(C)C)C)ncc(C(F)(F)F)c1,"[-0.083038, 0.087066, 0.113603, 0.405339, -0.500288, -0.474422, 0.32532, -0.01469, -0.230571, -0.225122, -0.401352, -0.31061, 0.092122, -0.163851, 0.77065, -0.245919, -0.25339, -0.250884, -0.094744, 0.118761, 0.107694, 0.120435, 0.107722, 0.110862, 0.105667, 0.119527, 0.145751, 0.149087, 0.120994, 0.106088, 0.142192]"
Clc1c([C@H]2Oc3c(c(C)ccc3)C(=NNC(=N)N)C2)cccc1,"[-0.107715, 0.112797, -0.014954, 0.191371, -0.266964, 0.249951, -0.175269, 0.171415, -0.374665, -0.213292, -0.057331, -0.238638, 0.259531, -0.24571, -0.323049, 0.617793, -0.78937, -0.755872, -0.280311, -0.124583, -0.1033, -0.079758, -0.1616, 0.059647, 0.110475, 0.117615, 0.114418, 0.10524, 0.100857, 0.130469, 0.278397, 0.322787, 0.339216, 0.344791, 0.108978, 0.121355, 0.115131, 0.106545, 0.108407, 0.125194]"
ClC1=C(/C=C/C)[C@](O)(C(=O)OC)[C@H](Cl)C1=O,"[-0.045608, -0.043541, 0.062753, -0.179318, 0.042117, -0.341363, 0.15325, -0.527286, 0.514314, -0.482404, -0.25305, -0.121482, -0.089814, -0.1175, 0.395815, -0.424575, 0.124909, 0.092097, 0.124659, 0.121501, 0.125997, 0.390047, 0.111832, 0.118297, 0.108445, 0.139909]"
Cc1cc(F)c(I)cc1O,"[-0.37022, 0.053946, -0.258761, 0.240022, -0.153454, -0.056873, -0.064256, -0.220583, 0.252074, -0.489691, 0.120838, 0.136081, 0.120441, 0.147901, 0.145109, 0.397428]"
O=C(NC)/C=C/C12c3c(cccc3)C(c3c1cccc3)CC2C#N,"[-0.599346, 0.575911, -0.385741, -0.167501, -0.225529, -0.081549, 0.064248, 0.006144, 0.039372, -0.149409, -0.097232, -0.099451, -0.130344, -0.042457, 0.040791, -0.004767, -0.128614, -0.101944, -0.094653, -0.147607, -0.16508, -0.047662, 0.289432, -0.459338, 0.308114, 0.089308, 0.110762, 0.098427, 0.131165, 0.115694, 0.111038, 0.102676, 0.104546, 0.10792, 0.091089, 0.109142, 0.106266, 0.102332, 0.111048, 0.099799, 0.099677, 0.113326]"
COCCN1C(=O)C2=C(CCCC2)C1c1cn(C)c2ccccc12,"[-0.135709, -0.256245, 0.036963, -0.041669, -0.214141, 0.462254, -0.570258, -0.108689, 0.041971, -0.155719, -0.119761, -0.122436, -0.128212, 0.06613, -0.089303, -0.104298, 0.030248, -0.224677, 0.098805, -0.187487, -0.109967, -0.131233, -0.132854, -0.033884, 0.09913, 0.080366, 0.078593, 0.060308, 0.047811, 0.088103, 0.076915, 0.089326, 0.086624, 0.072119, 0.071869, 0.070496, 0.07048, 0.082073, 0.086042, 0.075622, 0.128146, 0.127514, 0.109506, 0.109752, 0.112301, 0.103054, 0.101202, 0.102817]"
CN(C)C(=O)N(C)C(C(N)=O)c1cccc(F)c1,"[-0.211689, -0.180344, -0.213792, 0.557514, -0.586806, -0.170983, -0.217039, -0.045721, 0.590267, -0.688576, -0.568283, 0.102691, -0.15547, -0.06021, -0.239031, 0.306316, -0.170831, -0.283349, 0.092412, 0.10491, 0.111959, 0.096725, 0.11204, 0.104112, 0.097268, 0.11552, 0.114491, 0.096285, 0.348018, 0.335498, 0.11186, 0.11052, 0.138582, 0.145135]"
Cn1ccsc1=NC(=O)c1cc(C(N)=O)cs1,"[-0.21946, 0.027945, -0.040008, -0.241886, 0.05944, 0.300529, -0.558705, 0.559502, -0.524475, -0.115202, -0.117346, -0.054601, 0.611868, -0.715045, -0.5765, -0.196411, 0.126787, 0.126899, 0.120455, 0.118495, 0.136179, 0.173059, 0.143135, 0.344981, 0.352638, 0.157728]"
O=C(O)C1=Cc2cc(C(c3ccccc3)n3ccnc3)sc2CC1,"[-0.586586, 0.628063, -0.550137, -0.079257, -0.093857, 0.029667, -0.196849, -0.033268, 0.06516, 0.036222, -0.13245, -0.082489, -0.102267, -0.085276, -0.144654, -0.023686, -0.122283, -0.047728, -0.411164, 0.082504, 0.040416, 0.019465, -0.145543, -0.129588, 0.429012, 0.124611, 0.14683, 0.09213, 0.101651, 0.105873, 0.105638, 0.10632, 0.109314, 0.120669, 0.12068, 0.119842, 0.093226, 0.101832, 0.100193, 0.087763]"
CC(=O)NC1C(CO)OC(n2cnc3c(N)ncnc23)C1O,"[-0.483032, 0.639237, -0.555411, -0.465455, 0.041562, 0.12353, 0.068264, -0.552632, -0.338626, 0.255019, -0.152087, 0.141805, -0.395698, -0.056102, 0.437842, -0.634134, -0.510944, 0.274218, -0.475074, 0.280983, 0.124585, -0.568546, 0.149888, 0.15334, 0.151513, 0.304381, 0.077173, 0.042739, 0.072736, 0.074494, 0.375012, 0.085877, 0.109892, 0.348524, 0.345212, 0.078837, 0.054609, 0.376471]"
Cc1ccccc1CC(CNC(=O)C1(C)CCCO1)C(=O)O,"[-0.370051, 0.10582, -0.154437, -0.09616, -0.099656, -0.145641, 0.048144, -0.177957, -0.148763, -0.009373, -0.397622, 0.484749, -0.582427, 0.239145, -0.41824, -0.199683, -0.153244, 0.070875, -0.316502, 0.66936, -0.564517, -0.534602, 0.121337, 0.117924, 0.120921, 0.105482, 0.101492, 0.101936, 0.106951, 0.095264, 0.095391, 0.093508, 0.076178, 0.082579, 0.293005, 0.125233, 0.122669, 0.122355, 0.08566, 0.10463, 0.067191, 0.082736, 0.046565, 0.049294, 0.432484]"
CC(NC1CCN(Cc2ccccn2)CC1)C1=CCCCC1,"[-0.399326, 0.173451, -0.499487, 0.169737, -0.204806, -0.014871, -0.208163, -0.111504, 0.247745, -0.191675, -0.038967, -0.160721, 0.096875, -0.382093, -0.02102, -0.221702, 0.018753, -0.158036, -0.108284, -0.126021, -0.118885, -0.158736, 0.109018, 0.110808, 0.10651, 0.032401, 0.241581, 0.038947, 0.085885, 0.085578, 0.052577, 0.044605, 0.088316, 0.053634, 0.114769, 0.110446, 0.117271, 0.081639, 0.056376, 0.07065, 0.086837, 0.075297, 0.090337, 0.069735, 0.070936, 0.06433, 0.069653, 0.065857, 0.067733, 0.078709, 0.077302]"
CC(C)C1CN(C(=O)c2c[nH]c(=O)c(Cl)c2)CC1N(C)C,"[-0.364001, 0.09998, -0.36441, -0.075542, -0.04768, -0.162527, 0.481475, -0.602532, -0.131164, 0.091214, -0.276532, 0.49399, -0.605594, -0.011, -0.096924, -0.096896, -0.071123, 0.064886, -0.17776, -0.232964, -0.222385, 0.104261, 0.104938, 0.105002, 0.046354, 0.104493, 0.105756, 0.112167, 0.066919, 0.075454, 0.061058, 0.133658, 0.342885, 0.14553, 0.07951, 0.087609, 0.059832, 0.079887, 0.105337, 0.100869, 0.099982, 0.081463, 0.104526]"
Nc1cnn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1,"[-0.620651, 0.490499, -0.131608, -0.154524, 0.02003, -0.113832, 0.140448, 0.054721, -0.541808, -0.262477, -0.245886, 1.373911, -0.831852, -0.710312, -0.684244, 0.603787, -0.619596, -0.608021, 0.363518, 0.373496, 0.138605, 0.117339, 0.101064, 0.064555, 0.070673, 0.062782, 0.385563, 0.130182, 0.118353, 0.459585, 0.455701]"
CCCC1(CC(=O)Nc2nccs2)CCOC(C)(C)C1,"[-0.324486, -0.072916, -0.193463, 0.185841, -0.333787, 0.591595, -0.484464, -0.426246, 0.325234, -0.44028, 0.045613, -0.260109, 0.048697, -0.237469, 0.076584, -0.334688, 0.389374, -0.433225, -0.421222, -0.28351, 0.097782, 0.100941, 0.097998, 0.063665, 0.064776, 0.073469, 0.069341, 0.121941, 0.123156, 0.329606, 0.111496, 0.162224, 0.085258, 0.09286, 0.065317, 0.038625, 0.120501, 0.108809, 0.119049, 0.119057, 0.114518, 0.117338, 0.097176, 0.088026]"
Nc1ncnc(NCC2CCN(c3ccccc3)C2)c1Cl,"[-0.656218, 0.432887, -0.513816, 0.276601, -0.487265, 0.368752, -0.369278, -0.000687, -0.002369, -0.171935, -0.011721, -0.155012, 0.181986, -0.222194, -0.079132, -0.153067, -0.081918, -0.220796, -0.057802, -0.192531, -0.081635, 0.340288, 0.349394, 0.083333, 0.273592, 0.071491, 0.066045, 0.067646, 0.087094, 0.084658, 0.062903, 0.055003, 0.105472, 0.101633, 0.099332, 0.102287, 0.108245, 0.074444, 0.064288]"
COc1cccc(OC)c1Cn1cnc2cccc(OC)c2c1=O,"[-0.131319, -0.205788, 0.230283, -0.282492, -0.034305, -0.277685, 0.238651, -0.178603, -0.128634, -0.169411, -0.032969, -0.12311, 0.21625, -0.452147, 0.250808, -0.213768, -0.034957, -0.265623, 0.275236, -0.173896, -0.133422, -0.243135, 0.496803, -0.524428, 0.11032, 0.099566, 0.099141, 0.120147, 0.105972, 0.118754, 0.095447, 0.095484, 0.111589, 0.090532, 0.104605, 0.091038, 0.120164, 0.111593, 0.119573, 0.110212, 0.097373, 0.096149]"
Cc1cc(N)n(-c2nc3ccccc3n2CC(C)C)n1,"[-0.380747, 0.283783, -0.467445, 0.375528, -0.650768, -0.012844, 0.377346, -0.516771, 0.153083, -0.170381, -0.117257, -0.115231, -0.173821, 0.085676, -0.110444, -0.051996, 0.102714, -0.365839, -0.357307, -0.366424, 0.127862, 0.127217, 0.12888, 0.166809, 0.315298, 0.339172, 0.121696, 0.100322, 0.103978, 0.112038, 0.078657, 0.085525, 0.049819, 0.106663, 0.101697, 0.101992, 0.105898, 0.102392, 0.10323]"
CS(=O)(=O)c1n[nH]c(NC(=O)C2CCC(F)(F)CC2)n1,"[-0.517025, 1.144901, -0.590623, -0.59097, 0.129597, -0.255283, -0.185968, 0.488173, -0.464811, 0.566427, -0.508952, -0.115108, -0.126717, -0.286608, 0.562241, -0.246768, -0.264581, -0.283421, -0.127434, -0.512326, 0.202512, 0.185219, 0.184438, 0.334233, 0.347368, 0.095756, 0.093271, 0.087632, 0.121834, 0.113915, 0.122635, 0.115281, 0.094404, 0.086759]"
N=C(N)c1ccc(Oc2ccc(C(=N)N)c(F)c2)c(F)c1,"[-0.777436, 0.512392, -0.715039, 0.018013, -0.127458, -0.159878, 0.133578, -0.224546, 0.298032, -0.230958, -0.054316, -0.164902, 0.532408, -0.77285, -0.719033, 0.301917, -0.148695, -0.360098, 0.202233, -0.127799, -0.226054, 0.318997, 0.334503, 0.348069, 0.117906, 0.140574, 0.138476, 0.117361, 0.311417, 0.336165, 0.345293, 0.153382, 0.148346]"
COC(=O)C1(N(C)C(=O)C(C)NC(=O)c2ccoc2)CCCCC1,"[-0.128445, -0.238565, 0.53515, -0.496806, 0.115453, -0.18056, -0.226933, 0.449125, -0.532324, 0.090964, -0.370741, -0.430816, 0.572028, -0.581428, -0.126908, -0.227234, 0.016983, -0.114833, 0.039309, -0.186185, -0.126317, -0.127988, -0.109336, -0.196047, 0.112668, 0.107887, 0.106423, 0.123123, 0.084963, 0.113634, 0.058435, 0.121876, 0.124043, 0.122958, 0.31021, 0.156198, 0.12414, 0.132087, 0.097111, 0.099205, 0.065314, 0.076077, 0.06885, 0.063434, 0.071132, 0.07074, 0.091953, 0.079992]"
CCc1oc2c(NC(=O)N3CCC(N)C3)cc(Cl)cc2c1C,"[-0.320258, -0.136253, 0.176579, -0.174527, 0.095544, 0.187175, -0.4499, 0.619592, -0.564258, -0.253368, -0.003953, -0.191433, 0.212052, -0.723896, -0.060097, -0.282011, 0.159875, -0.153385, -0.220301, -0.016782, -0.045146, -0.330599, 0.103412, 0.104498, 0.106084, 0.090648, 0.10497, 0.306844, 0.0697, 0.052473, 0.087332, 0.088995, 0.01625, 0.289002, 0.288592, 0.074891, 0.069283, 0.140296, 0.130415, 0.117615, 0.115422, 0.118632]"
COC(=O)C1=Nn2c(nc3ccc(Cl)cc23)CC1,"[-0.128782, -0.239682, 0.541289, -0.507448, 0.09272, -0.214878, 0.045357, 0.306733, -0.466765, 0.136054, -0.124521, -0.177347, 0.160188, -0.137411, -0.232412, 0.086351, -0.197015, -0.170517, 0.107773, 0.109088, 0.117246, 0.130183, 0.127902, 0.145877, 0.120509, 0.128449, 0.119865, 0.121192]"
CC(O)Cc1ccc(-c2cc(F)c(F)cc2F)o1,"[-0.421236, 0.322151, -0.587324, -0.290359, 0.242905, -0.272004, -0.23202, 0.174232, -0.082381, -0.207745, 0.159096, -0.131666, 0.205907, -0.12969, -0.332262, 0.277782, -0.142676, -0.18596, 0.120956, 0.116199, 0.114515, 0.041951, 0.374242, 0.110261, 0.115247, 0.15544, 0.151411, 0.151967, 0.18106]"
CS(=O)(=O)c1ccc(N2CCC2)c(S(C)(=O)=O)c1,"[-0.528754, 1.149299, -0.612988, -0.613933, -0.141454, -0.030025, -0.189674, 0.215273, -0.179296, -0.019312, -0.177619, -0.025765, -0.202137, 1.155459, -0.522747, -0.605971, -0.606766, -0.05739, 0.179412, 0.181439, 0.192763, 0.124062, 0.125946, 0.079746, 0.090839, 0.09259, 0.094859, 0.080284, 0.077294, 0.195658, 0.18382, 0.169559, 0.125531]"
CCCc1c(O)oc2c(-c3ccccc3)n[nH]c(=O)c2c1=O,"[-0.329172, -0.071789, -0.105511, -0.24662, 0.452726, -0.466472, -0.218135, 0.239672, 0.049921, 0.043745, -0.126594, -0.091834, -0.092648, -0.094252, -0.133664, -0.162285, -0.219078, 0.528655, -0.530314, -0.26928, 0.425829, -0.474916, 0.098442, 0.098107, 0.096931, 0.067557, 0.066902, 0.088646, 0.086865, 0.422412, 0.109787, 0.109259, 0.103853, 0.107524, 0.112484, 0.323245]"
CN1CCc2cc(O)c(O)c3c2C(C1)CN3c1ccc(F)cc1,"[-0.234555, -0.17294, -0.018461, -0.177274, 0.080644, -0.3368, 0.200507, -0.503814, 0.103145, -0.458047, 0.042745, -0.096443, -0.014194, -0.055374, -0.04312, -0.158974, 0.157051, -0.160241, -0.226349, 0.278578, -0.17651, -0.226198, -0.134884, 0.096553, 0.096381, 0.075556, 0.068576, 0.045539, 0.08599, 0.084932, 0.122096, 0.409815, 0.399053, 0.069492, 0.068888, 0.051825, 0.076217, 0.069023, 0.121754, 0.137236, 0.13893, 0.113651]"
C=CCc1c(C)nn(CC(=O)O)c1-c1ccccc1,"[-0.351067, -0.019136, -0.127112, -0.115108, 0.194352, -0.373565, -0.40788, 0.128243, -0.203882, 0.680375, -0.5315, -0.554907, 0.027673, 0.050636, -0.1252, -0.095784, -0.097931, -0.095855, -0.127542, 0.133415, 0.128018, 0.086088, 0.09186, 0.089975, 0.12246, 0.12999, 0.123299, 0.14583, 0.136481, 0.4259, 0.105379, 0.104353, 0.101132, 0.104522, 0.116485]"
Cn1cc(CN2CCN3C(=O)C(=O)NCC3C2)c(-c2cccs2)n1,"[-0.25622, 0.232215, -0.142361, -0.059421, -0.039257, -0.202067, -0.060759, -0.040821, -0.167492, 0.389052, -0.501817, 0.451052, -0.531432, -0.39682, -0.031016, 0.072511, -0.088977, 0.089219, -0.012051, -0.164055, -0.116158, -0.195908, 0.0736, -0.374659, 0.138074, 0.120063, 0.121322, 0.13905, 0.059496, 0.080341, 0.06164, 0.088614, 0.099123, 0.077478, 0.323542, 0.072369, 0.101473, 0.060291, 0.056547, 0.085367, 0.115233, 0.122814, 0.150805]"
CNCC(=O)c1c(C)n(C)c2c(OC)ccc(OC)c12,"[-0.1772, -0.400092, -0.119307, 0.467117, -0.520098, -0.244065, 0.218309, -0.406205, 0.015709, -0.218226, 0.003833, 0.172289, -0.198488, -0.132097, -0.251767, -0.219695, 0.1854, -0.242561, -0.127279, -0.09972, 0.095065, 0.093824, 0.070694, 0.231684, 0.08432, 0.081887, 0.142779, 0.136141, 0.140951, 0.117603, 0.122614, 0.11672, 0.100038, 0.099688, 0.110908, 0.12959, 0.134255, 0.103119, 0.08938, 0.092882]"
Cc1ccc(NC(C)CC#N)c(Br)c1,"[-0.367124, 0.137246, -0.141666, -0.202783, 0.18989, -0.426668, 0.223042, -0.4029, -0.225732, 0.340317, -0.481671, 0.004977, -0.120218, -0.194725, 0.117618, 0.115791, 0.114114, 0.112923, 0.119923, 0.254753, 0.059572, 0.123148, 0.123498, 0.120928, 0.142675, 0.140828, 0.122244]"
P(=O)(c1ncccc1)(c1ncccc1)CCCC,"[0.851758, -0.714098, 0.010905, -0.308915, 0.091432, -0.137893, -0.035447, -0.121275, 0.009111, -0.303683, 0.094231, -0.135714, -0.043521, -0.12307, -0.367376, -0.089913, -0.072403, -0.328516, 0.08877, 0.120903, 0.115816, 0.134421, 0.086608, 0.118999, 0.115341, 0.113021, 0.133897, 0.115933, 0.080903, 0.073126, 0.067193, 0.065883, 0.097671, 0.100002, 0.0959]"
C#CCN(CCC(=O)O)c1nc(-c2cccs2)cs1,"[-0.363455, 0.010374, 0.008504, -0.145913, -0.011163, -0.315974, 0.709651, -0.554813, -0.563293, 0.265002, -0.441671, 0.197202, -0.027745, -0.160474, -0.120423, -0.202733, 0.084125, -0.293116, 0.01985, 0.249993, 0.11615, 0.109343, 0.087408, 0.080563, 0.141886, 0.131208, 0.421146, 0.127953, 0.125365, 0.150405, 0.164643]"
CC(C)c1cnnn1CCCOc1ccc(N)cc1,"[-0.36077, 0.087344, -0.357928, 0.074665, -0.140004, -0.242176, -0.181709, 0.092265, -0.048125, -0.181586, 0.070522, -0.260368, 0.225872, -0.22701, -0.205916, 0.264191, -0.68913, -0.199378, -0.195873, 0.105155, 0.113356, 0.11126, 0.0597, 0.110664, 0.108578, 0.112277, 0.138528, 0.102085, 0.08811, 0.103248, 0.090731, 0.061759, 0.064482, 0.112952, 0.118843, 0.315651, 0.316023, 0.116083, 0.125627]"
Nc1c(N2CCCCC2)c(=O)[nH]c(=O)n1-c1ccccc1,"[-0.626903, 0.380743, -0.239873, -0.175843, -0.024103, -0.143583, -0.111684, -0.154121, -0.01298, 0.513746, -0.560595, -0.490302, 0.66018, -0.594822, -0.268867, 0.183268, -0.167449, -0.081408, -0.094542, -0.082228, -0.154813, 0.342073, 0.333411, 0.059452, 0.050838, 0.076372, 0.067378, 0.063581, 0.058013, 0.068327, 0.08022, 0.066079, 0.041937, 0.342382, 0.131632, 0.111293, 0.109041, 0.111723, 0.132428]"
Cc1cnc(N2CC3OCCN(S(=O)(=O)N(C)C)C3C2)nc1,"[-0.361167, 0.015506, 0.088674, -0.45711, 0.456972, -0.133717, -0.077546, 0.131944, -0.299803, 0.028496, -0.056471, -0.323127, 1.159324, -0.569968, -0.568868, -0.228794, -0.215225, -0.211138, 0.059945, -0.074207, -0.457933, 0.086521, 0.117131, 0.11552, 0.116166, 0.091146, 0.077945, 0.089244, 0.047978, 0.065416, 0.084477, 0.096112, 0.092388, 0.10863, 0.098837, 0.123815, 0.096682, 0.117589, 0.117072, 0.094107, 0.075295, 0.087248, 0.094895]"
O=C1N2[C@]3(c4c(cc5c(c4)OCO5)C1=O)C(=C[C@@H](O)[C@H](OC)C3)CC2,"[-0.511053, 0.397863, -0.200803, 0.159579, 0.02168, -0.083385, -0.190252, 0.152272, 0.184852, -0.228093, -0.236557, 0.225293, -0.244434, 0.340422, -0.413787, 0.069023, -0.238457, 0.201804, -0.561465, 0.14769, -0.278861, -0.133719, -0.268222, -0.185488, -0.007234, 0.148552, 0.128483, 0.080324, 0.07385, 0.119802, 0.045223, 0.37411, 0.055091, 0.082917, 0.082847, 0.100144, 0.106595, 0.111634, 0.09991, 0.106486, 0.090564, 0.074798]"
O=C(N1C(=O)C(C)(C)[C@@H]1Cc1ccccc1)NCc1ccncc1,"[-0.582407, 0.659823, -0.312208, 0.486895, -0.487032, 0.085032, -0.375251, -0.370374, 0.096646, -0.222443, 0.117044, -0.157816, -0.091659, -0.114783, -0.09403, -0.154912, -0.455198, 0.000198, 0.125965, -0.193255, 0.101452, -0.352676, 0.100455, -0.200369, 0.117146, 0.122249, 0.122068, 0.125199, 0.115787, 0.116016, 0.065908, 0.095307, 0.105639, 0.110304, 0.102527, 0.103402, 0.10224, 0.105908, 0.291879, 0.0839, 0.080863, 0.124402, 0.085919, 0.088238, 0.126001]"
Cc1ccc(N2C(=O)CCC2(C)C(=O)NC2CCCC2)c(Cl)c1,"[-0.375094, 0.173235, -0.156214, -0.145715, 0.135054, -0.239135, 0.550682, -0.553541, -0.260519, -0.171786, 0.172926, -0.409763, 0.464669, -0.586623, -0.444319, 0.177204, -0.18452, -0.116212, -0.110974, -0.188984, 0.069096, -0.063885, -0.228082, 0.120375, 0.121978, 0.119215, 0.112157, 0.130528, 0.122021, 0.127704, 0.10265, 0.10154, 0.129419, 0.131939, 0.112455, 0.303485, 0.050898, 0.079505, 0.084189, 0.06468, 0.067611, 0.063824, 0.064534, 0.078835, 0.074021, 0.128936]"
S=P1(SC)N=C(SC)c2n3c(nc2N1C)CCC3,"[-0.545568, 0.788949, -0.163492, -0.319684, -0.548144, 0.244047, -0.0513, -0.33582, -0.128174, -0.043506, 0.335191, -0.522043, 0.308213, -0.261468, -0.178399, -0.208954, -0.125776, -0.018803, 0.15212, 0.137708, 0.134155, 0.142198, 0.152841, 0.14493, 0.111405, 0.114356, 0.114913, 0.114466, 0.115876, 0.09074, 0.089073, 0.080229, 0.079721]"
Nc1cccc(-n2c(N3CCNCC3)nc3ccccc23)c1,"[-0.671304, 0.326791, -0.252605, -0.055709, -0.227683, 0.21274, -0.168071, 0.390404, -0.204148, -0.033167, 0.007286, -0.447316, -0.014786, -0.049268, -0.528197, 0.154535, -0.168006, -0.123767, -0.117663, -0.183897, 0.09568, -0.316187, 0.328192, 0.327871, 0.120562, 0.106531, 0.115488, 0.066288, 0.084604, 0.053631, 0.061097, 0.250487, 0.063313, 0.084019, 0.0818, 0.060409, 0.11923, 0.101134, 0.102981, 0.112164, 0.134535]"
Brc1nc2n([C@H]3O[C@@H](CO)[C@H](O)C3)cnc2c(NC)n1,"[-0.133704, 0.424967, -0.479798, 0.284906, -0.149982, 0.315133, -0.339334, 0.089579, 0.041951, -0.54965, 0.2232, -0.573365, -0.283756, 0.133246, -0.390702, -0.047629, 0.379653, -0.294965, -0.164854, -0.525783, 0.060093, 0.064837, 0.057583, 0.07186, 0.38311, 0.045073, 0.37744, 0.130807, 0.115988, 0.119809, 0.302503, 0.100239, 0.098367, 0.113179]"
Cc1ncc(CO)c(C=NNC(=S)c2ccccc2)c1O,"[-0.385586, 0.21315, -0.362036, -0.008123, -0.019033, 0.081547, -0.526505, -0.099933, 0.059818, -0.16347, -0.144258, 0.271315, -0.480828, 0.021559, -0.11711, -0.084163, -0.091885, -0.081829, -0.12495, 0.211404, -0.445014, 0.127575, 0.127374, 0.126522, 0.086534, 0.081403, 0.054973, 0.37294, 0.099161, 0.299202, 0.114036, 0.108426, 0.107687, 0.110246, 0.117973, 0.34188]"
CN(c1ccccc1)c1nc2ccc(N)cc2cc1C#N,"[-0.207237, -0.187631, 0.176235, -0.170247, -0.080036, -0.113416, -0.078243, -0.178709, 0.296277, -0.418434, 0.19775, -0.148966, -0.173877, 0.293236, -0.671994, -0.284144, 0.034892, -0.08853, -0.068537, 0.286621, -0.442133, 0.111017, 0.110497, 0.093531, 0.122347, 0.105203, 0.103774, 0.103733, 0.114494, 0.123057, 0.125265, 0.325989, 0.328446, 0.128255, 0.131516]"
s1c2c(nc1NC(=O)/C(C#N)=C/N(C)C)cccc2,"[-0.008891, -0.034927, 0.196659, -0.468297, 0.350009, -0.400765, 0.5372, -0.526948, -0.266577, 0.284829, -0.481208, 0.075571, 0.077523, -0.241628, -0.234485, -0.165096, -0.101795, -0.109895, -0.128434, 0.326984, 0.123415, 0.118374, 0.117332, 0.12972, 0.124214, 0.13041, 0.125849, 0.12346, 0.103549, 0.106838, 0.117006]"
Cc1cc2nc(N)nn2cc1N(C)Cc1ccccc1,"[-0.363512, 0.120606, -0.268383, 0.292539, -0.599139, 0.541437, -0.694902, -0.498388, 0.172494, -0.095973, 0.046428, -0.149444, -0.226587, -0.06996, 0.085363, -0.139261, -0.096933, -0.1092, -0.095513, -0.155506, 0.123146, 0.117777, 0.122648, 0.143326, 0.358378, 0.356128, 0.133272, 0.107274, 0.099989, 0.083943, 0.060605, 0.084225, 0.100822, 0.103535, 0.10058, 0.102909, 0.105276]"
Cc1cc(C)n(-c2nc(C)c(Br)c(N(C)CCO)n2)n1,"[-0.38501, 0.280651, -0.377209, 0.23077, -0.392422, 0.025103, 0.469296, -0.431035, 0.340475, -0.409579, -0.148604, -0.04956, 0.344941, -0.194759, -0.217331, -0.060782, 0.094532, -0.556818, -0.461754, -0.370351, 0.130726, 0.13143, 0.128963, 0.15854, 0.127387, 0.13184, 0.127708, 0.135943, 0.137298, 0.143662, 0.110154, 0.114934, 0.07333, 0.076201, 0.068736, 0.054337, 0.046232, 0.372025]"
P(=O)(OCC)(OCC)Cc1c(CO)c(O)c(C)nc1,"[1.230548, -0.77179, -0.441324, 0.154644, -0.376569, -0.434804, 0.14677, -0.364762, -0.462142, 0.0712, -0.108822, 0.093337, -0.519986, 0.180155, -0.476447, 0.209953, -0.385386, -0.373682, -0.005211, 0.061023, 0.065376, 0.120974, 0.111416, 0.121901, 0.073023, 0.06129, 0.111602, 0.111367, 0.122751, 0.140908, 0.153527, 0.085284, 0.068124, 0.386245, 0.374615, 0.124714, 0.125075, 0.126347, 0.088758]"
CCOC(=O)C(C)(C)n1nc(C#N)cc1-c1cccs1,"[-0.373705, 0.127728, -0.285026, 0.541087, -0.494649, 0.171053, -0.408919, -0.403601, 0.103015, -0.27718, 0.129688, 0.276555, -0.427916, -0.281954, 0.116666, -0.033744, -0.149492, -0.110996, -0.185233, 0.08858, 0.116012, 0.121919, 0.116807, 0.065048, 0.072781, 0.128392, 0.123814, 0.145182, 0.125108, 0.132388, 0.14013, 0.169401, 0.134558, 0.129917, 0.156587]"
CC(C)(C)OC(=O)N1CCCC2(CC1)CC2C(F)F,"[-0.421416, 0.45719, -0.436666, -0.437207, -0.357432, 0.661619, -0.601686, -0.247373, -0.007292, -0.136757, -0.174372, 0.141552, -0.189743, -0.014152, -0.289894, -0.21364, 0.452276, -0.236842, -0.239874, 0.120832, 0.118999, 0.119993, 0.127873, 0.122543, 0.122315, 0.119995, 0.127126, 0.123712, 0.06596, 0.059331, 0.083235, 0.085514, 0.079743, 0.077546, 0.093004, 0.094364, 0.086423, 0.067355, 0.12479, 0.12693, 0.117724, 0.026401]"
Cc1nn(C)c(NC23CC4CC(CC(C4)C2)C3)c1N,"[-0.361107, 0.131043, -0.423664, 0.139989, -0.234608, 0.107579, -0.48081, 0.271993, -0.233276, 0.049904, -0.194208, 0.053454, -0.192957, 0.050837, -0.191378, -0.232742, -0.248457, 0.017622, -0.624434, 0.11593, 0.129218, 0.112703, 0.120337, 0.115252, 0.105148, 0.262838, 0.081493, 0.081594, 0.045689, 0.070545, 0.071233, 0.044111, 0.0746, 0.071013, 0.047829, 0.070104, 0.071624, 0.082315, 0.083777, 0.076352, 0.079136, 0.298613, 0.283767]"
CSc1nnc(N)n1CC(=O)Nc1oc(C)c(C)c1C#N,"[-0.3452, -0.059121, 0.158094, -0.270296, -0.378907, 0.45715, -0.683593, -0.119146, -0.154766, 0.577019, -0.508301, -0.426853, 0.352084, -0.199679, 0.191387, -0.393833, 0.004021, -0.344414, -0.205345, 0.316966, -0.459903, 0.152188, 0.144214, 0.132892, 0.325309, 0.349274, 0.097879, 0.138577, 0.347762, 0.141145, 0.135367, 0.142919, 0.128054, 0.128998, 0.128059]"
CCN(C(C)(C)C)C(C)(C)C(=O)N1CCNCC1,"[-0.364226, 0.028062, -0.279241, 0.352265, -0.401534, -0.412977, -0.408303, 0.194621, -0.401088, -0.398386, 0.439279, -0.493122, -0.222227, -0.049906, -0.017301, -0.437008, -0.004651, -0.059261, 0.099059, 0.09884, 0.099376, 0.055083, 0.0615, 0.117108, 0.111824, 0.116841, 0.114866, 0.104663, 0.117037, 0.108696, 0.10541, 0.107902, 0.119616, 0.119576, 0.126714, 0.108928, 0.113786, 0.126736, 0.074257, 0.069991, 0.070631, 0.061454, 0.240432, 0.072522, 0.061788, 0.064716, 0.085654]"
COCC(NC(=O)c1ccc(C(C)C)nc1)C(N)=O,"[-0.133707, -0.243879, 0.013147, 0.015934, -0.439349, 0.53758, -0.55984, -0.10504, -0.041652, -0.183562, 0.247509, 0.055626, -0.35555, -0.358819, -0.384692, 0.084866, 0.59153, -0.696249, -0.571033, 0.087288, 0.102609, 0.08293, 0.072924, 0.063634, 0.096831, 0.292042, 0.121164, 0.121027, 0.063178, 0.103713, 0.108139, 0.10939, 0.104162, 0.108347, 0.110073, 0.091604, 0.336624, 0.351502]"
O=C(c1ccc(OCC2CC2)nc1)N1CCn2c(cccc2=O)C1,"[-0.540003, 0.481444, -0.121318, -0.019217, -0.272549, 0.412884, -0.252877, 0.051803, -0.030276, -0.243445, -0.239662, -0.411324, 0.098852, -0.175296, -0.050061, -0.038969, -0.103041, 0.193076, -0.268214, 0.001638, -0.2829, 0.492711, -0.590318, -0.095835, 0.125591, 0.13481, 0.072553, 0.06507, 0.095277, 0.113324, 0.113043, 0.112134, 0.113476, 0.094379, 0.08043, 0.082481, 0.114476, 0.088055, 0.131274, 0.112725, 0.136764, 0.093672, 0.123368]"
S=c1[nH]c(C)cc2c1C(=O)N/C2=C\c1oc(C)cc1,"[-0.536706, 0.300627, -0.284145, 0.342644, -0.418702, -0.288203, 0.086685, -0.193695, 0.553762, -0.518141, -0.435703, 0.180639, -0.26983, 0.223126, -0.206105, 0.301092, -0.416088, -0.275831, -0.231079, 0.310455, 0.146014, 0.145198, 0.144189, 0.143148, 0.324819, 0.143728, 0.142939, 0.138286, 0.139656, 0.157701, 0.149521]"
Cn1ccc(OS(=O)(=O)C=Cc2ccccc2)n1,"[-0.251302, 0.218856, -0.074635, -0.375165, 0.375163, -0.365363, 1.254212, -0.564584, -0.561375, -0.331321, 0.014027, 0.081296, -0.132139, -0.090113, -0.084325, -0.089307, -0.127483, -0.444172, 0.128615, 0.122298, 0.119233, 0.134647, 0.165006, 0.179774, 0.131037, 0.117475, 0.11138, 0.110703, 0.11116, 0.116403]"
COc1cccc(C(C)(CO)Cc2cccnc2)c1,"[-0.131712, -0.217759, 0.273475, -0.255921, -0.060036, -0.183372, 0.073525, 0.110539, -0.386266, 0.066712, -0.527776, -0.224006, 0.070413, -0.099052, -0.143564, 0.079559, -0.348687, 0.043067, -0.285043, 0.095478, 0.109892, 0.096034, 0.119994, 0.10547, 0.107437, 0.115454, 0.110245, 0.111936, 0.038495, 0.070273, 0.351002, 0.092473, 0.096306, 0.110381, 0.117698, 0.082703, 0.086981, 0.127653]"
CNC(=O)c1[nH]nc2c1C(Cn1c(=O)oc3ccccc13)CC(=O)N2,"[-0.162018, -0.362808, 0.508683, -0.546469, 0.000418, -0.119356, -0.365501, 0.277861, -0.166877, 0.028951, -0.039506, -0.182141, 0.643196, -0.543945, -0.267906, 0.178166, -0.180078, -0.102228, -0.103509, -0.171424, 0.069332, -0.296225, 0.607591, -0.57126, -0.415109, 0.106299, 0.117565, 0.100067, 0.30211, 0.318551, 0.085141, 0.091176, 0.089546, 0.141664, 0.109674, 0.111597, 0.125117, 0.124955, 0.121606, 0.33709]"
O=C(c1c2oc3c4c2c(c(O)c1)O[C@H](O)c4c(OC)cc3)C,"[-0.50378, 0.525305, -0.147012, 0.20789, -0.207375, 0.190466, -0.035881, -0.172415, 0.191319, 0.197244, -0.48579, -0.231069, -0.273911, 0.425154, -0.574145, -0.124516, 0.226061, -0.198962, -0.13172, -0.232464, -0.156441, -0.465774, 0.412706, 0.13063, 0.035784, 0.400188, 0.097712, 0.111088, 0.099044, 0.121824, 0.137707, 0.147203, 0.146304, 0.137628]"
CC1OC2=C(CCCC2)C(C#N)(C#N)C1(C#N)C(N)=O,"[-0.404586, 0.221393, -0.250947, 0.230729, -0.155638, -0.134801, -0.119008, -0.116234, -0.195292, 0.072176, 0.267208, -0.371507, 0.263556, -0.396572, -0.114738, 0.255711, -0.375674, 0.582964, -0.659034, -0.505117, 0.148091, 0.128568, 0.132216, 0.076504, 0.088695, 0.085413, 0.079118, 0.078083, 0.076753, 0.076646, 0.107529, 0.105392, 0.368419, 0.353985]"
COC(=O)c1cc2c(oc1=O)CC(C)(C)CC2=O,"[-0.12496, -0.257294, 0.592261, -0.511311, -0.257271, 0.047106, -0.22707, 0.372917, -0.239919, 0.585146, -0.476633, -0.298843, 0.25615, -0.389841, -0.393156, -0.323193, 0.481205, -0.486064, 0.105322, 0.111981, 0.103901, 0.130612, 0.131931, 0.134434, 0.115739, 0.11397, 0.111241, 0.117939, 0.119906, 0.107334, 0.125539, 0.12092]"
Cc1cc(C(F)(F)Cl)n2ncc(-c3ccccn3)c2n1,"[-0.416167, 0.359753, -0.25787, 0.041946, 0.576427, -0.190572, -0.193324, -0.166023, 0.113755, -0.302197, 0.033157, -0.17625, 0.251466, -0.182653, -0.037825, -0.168211, 0.094703, -0.374627, 0.247171, -0.381284, 0.142435, 0.135329, 0.143333, 0.156871, 0.130168, 0.108763, 0.112006, 0.116909, 0.082812]"
COc1ccc(OCCn2ccc(CCN)c2)cc1,"[-0.13252, -0.222914, 0.232994, -0.189129, -0.190349, 0.229495, -0.257778, 0.036436, -0.07382, 0.034123, -0.097092, -0.278608, 0.035803, -0.192158, 0.081475, -0.713946, -0.195495, -0.213498, -0.220113, 0.093578, 0.093425, 0.108288, 0.128718, 0.133426, 0.087734, 0.065354, 0.100975, 0.087334, 0.108211, 0.127002, 0.080368, 0.077663, 0.050111, 0.055559, 0.286456, 0.280705, 0.121067, 0.121244, 0.119877]"
O1[C@H](n2c3ncnc(N)c3nc2C=C)CC[C@H]1CO,"[-0.344675, 0.319494, -0.189624, 0.276338, -0.481737, 0.271318, -0.513939, 0.433948, -0.640816, -0.050096, -0.433687, 0.319055, -0.131784, -0.249971, -0.212598, -0.191486, 0.158983, 0.042265, -0.550873, 0.049073, 0.076943, 0.347113, 0.353403, 0.112749, 0.136189, 0.139777, 0.104755, 0.104747, 0.098953, 0.08652, 0.043907, 0.078127, 0.056635, 0.380994]"
CC1(C)CC(CC#N)(Cc2ccccc2Cl)CCO1,"[-0.4171, 0.38893, -0.430921, -0.281642, 0.18419, -0.237551, 0.342596, -0.482547, -0.22579, 0.048838, -0.132041, -0.1011, -0.078925, -0.160159, 0.099174, -0.10689, -0.236854, 0.071487, -0.330461, 0.115975, 0.119431, 0.116802, 0.112585, 0.123399, 0.122069, 0.09788, 0.091779, 0.132056, 0.12864, 0.099543, 0.082802, 0.112532, 0.108028, 0.112893, 0.124939, 0.095161, 0.085191, 0.032633, 0.072426]"
CCCC(c1ccccn1)N(C)C(=O)c1csc(-c2ccco2)n1,"[-0.32534, -0.067543, -0.185573, 0.04521, 0.208157, -0.181704, -0.037867, -0.157138, 0.099899, -0.369816, -0.148246, -0.213584, 0.466766, -0.544157, 0.096449, -0.235249, 0.093518, 0.10992, 0.146739, -0.191781, -0.197104, 0.050274, -0.152029, -0.345304, 0.09802, 0.096782, 0.100036, 0.074496, 0.060207, 0.076827, 0.091905, 0.081122, 0.11967, 0.113249, 0.119246, 0.084705, 0.111285, 0.09914, 0.104279, 0.177684, 0.157491, 0.148659, 0.1207]"
COc1ccc(Br)c(C(=O)C2CC2)c1F,"[-0.127936, -0.190357, 0.146907, -0.196133, -0.128823, 0.072352, -0.099162, -0.176032, 0.47211, -0.436338, -0.139708, -0.222667, -0.198007, 0.175785, -0.117233, 0.101194, 0.100086, 0.113604, 0.133611, 0.128938, 0.125572, 0.113284, 0.119402, 0.120959, 0.108593]"
CC(C)c1c(C(=N)N)oc2c(Cl)cc(Cl)cc12,"[-0.358572, 0.103963, -0.356714, -0.027168, 0.064498, 0.477337, -0.732838, -0.69633, -0.185654, 0.134453, 0.078631, -0.082282, -0.221247, 0.160103, -0.128181, -0.191244, -0.00692, 0.103549, 0.111033, 0.10678, 0.05881, 0.110372, 0.10289, 0.10623, 0.307586, 0.339581, 0.343212, 0.148575, 0.129544]"
Cc1nc(C(=O)O)c(C2CCCC2)c(C(F)(F)F)n1,"[-0.438165, 0.491098, -0.403814, 0.11754, 0.639895, -0.514234, -0.520444, -0.009165, 0.004672, -0.159523, -0.110187, -0.114481, -0.16106, 0.041986, 0.7434, -0.242103, -0.241988, -0.244474, -0.388004, 0.143324, 0.145316, 0.14967, 0.435963, 0.063059, 0.068093, 0.080747, 0.064202, 0.065057, 0.065555, 0.069232, 0.080287, 0.078548]"
O=c1[nH]c2ccc(F)cc2n1C1(c2ccccc2)CC1,"[-0.588469, 0.624015, -0.443578, 0.133972, -0.159812, -0.251931, 0.295034, -0.168748, -0.311984, 0.131649, -0.239639, 0.212611, 0.024124, -0.137716, -0.092322, -0.105114, -0.092924, -0.127313, -0.260155, -0.269727, 0.358421, 0.131513, 0.139951, 0.150999, 0.101636, 0.103849, 0.103367, 0.104511, 0.110341, 0.131223, 0.133139, 0.13212, 0.126954]"
COc1nccc(I)c1NC(=O)C(C)(C)C,"[-0.12338, -0.202116, 0.350637, -0.423044, 0.128857, -0.211473, 0.043374, -0.046995, 0.056198, -0.42891, 0.522221, -0.547413, 0.151227, -0.373582, -0.369371, -0.381813, 0.098604, 0.10311, 0.108573, 0.094774, 0.13193, 0.300079, 0.116881, 0.118869, 0.109737, 0.113426, 0.110503, 0.109675, 0.121785, 0.108714, 0.108924]"
CC(Cc1ccco1)(C(=O)O)c1ccccc1Cl,"[-0.368257, 0.042518, -0.249101, 0.228735, -0.259323, -0.207368, 0.015974, -0.159583, 0.624187, -0.562152, -0.541503, -7.1e-05, -0.111237, -0.100139, -0.079885, -0.153719, 0.110384, -0.098558, 0.118996, 0.127201, 0.127354, 0.103888, 0.116213, 0.145944, 0.138012, 0.112282, 0.430241, 0.107895, 0.106285, 0.110182, 0.124607]"
CCC1(CNC(=O)c2ccc(OC)c(Br)n2)CC1,"[-0.318536, -0.113014, 0.121863, -0.021574, -0.398659, 0.48422, -0.56367, 0.093311, -0.106607, -0.171271, 0.190841, -0.182033, -0.130141, 0.15492, -0.109562, -0.330659, -0.271039, -0.263709, 0.097843, 0.098715, 0.101148, 0.06878, 0.073117, 0.089317, 0.071922, 0.291357, 0.134049, 0.137001, 0.102626, 0.105118, 0.11711, 0.112361, 0.112466, 0.112364, 0.110023]"
Cc1cnn(C)c1C(=O)Nc1nc2c(F)cccc2s1,"[-0.363507, 0.062014, -0.097903, -0.296357, 0.228554, -0.256003, -0.129501, 0.525048, -0.494974, -0.395168, 0.345267, -0.437282, 0.074877, 0.237869, -0.142258, -0.242449, -0.069749, -0.150759, -0.010838, 0.010393, 0.12555, 0.126229, 0.139994, 0.132952, 0.128198, 0.126865, 0.132559, 0.314628, 0.142573, 0.111301, 0.121876]"
O=C(n1c2c(cc(OC)cc2)c(CCN(C(=O)C)C(=O)C)c1)C,"[-0.536292, 0.604509, -0.132757, 0.100618, -0.005792, -0.250189, 0.251462, -0.216017, -0.133501, -0.235042, -0.153522, 0.005695, -0.177328, -0.016777, -0.294409, 0.616371, -0.515393, -0.489477, 0.616916, -0.524803, -0.48353, -0.095311, -0.477344, 0.120373, 0.095151, 0.095985, 0.109983, 0.119703, 0.1123, 0.096204, 0.097276, 0.083176, 0.0801, 0.154359, 0.149553, 0.160779, 0.15825, 0.145432, 0.156974, 0.133569, 0.156864, 0.1577, 0.158182]"
COc1ccc2cc(C3=CCCC3(C)C(=O)O)ccc2c1,"[-0.128541, -0.215504, 0.258625, -0.226266, -0.115199, 0.046725, -0.183968, 0.066075, 0.001261, -0.146395, -0.118643, -0.157976, 0.034846, -0.375382, 0.642773, -0.554724, -0.541942, -0.135816, -0.147702, 0.088319, -0.284114, 0.094933, 0.094749, 0.107993, 0.119802, 0.113406, 0.102636, 0.110129, 0.079459, 0.077675, 0.092199, 0.082751, 0.118906, 0.112268, 0.119308, 0.416549, 0.107149, 0.111485, 0.13215]"
Cc1nc(-c2c(N)cccc2F)sc1C(=O)O,"[-0.399745, 0.274539, -0.386275, 0.202301, -0.231511, 0.331385, -0.631557, -0.261849, -0.020115, -0.296641, 0.294712, -0.148201, 0.079169, -0.278587, 0.676601, -0.515934, -0.542709, 0.143967, 0.13893, 0.13004, 0.31167, 0.335564, 0.12452, 0.109534, 0.143468, 0.416723]"
CS(=O)(=O)c1ccccc1C(=O)NC1CC2CC1C1CCCC21,"[-0.524199, 1.15452, -0.601845, -0.615547, -0.115263, -0.077694, -0.081671, -0.069468, -0.112625, -0.033897, 0.513635, -0.55101, -0.444153, 0.151003, -0.21602, -0.007916, -0.201735, -0.073821, -0.014663, -0.148325, -0.119314, -0.147709, -0.019434, 0.168694, 0.185006, 0.197738, 0.123423, 0.117404, 0.114632, 0.120527, 0.300722, 0.062732, 0.085349, 0.085924, 0.060848, 0.084669, 0.092214, 0.067192, 0.048838, 0.069574, 0.068693, 0.063722, 0.056848, 0.067185, 0.06751, 0.047707]"
O=c1cc(-c2ccccc2)nc(N2CCN=C2c2ccccc2)[nH]1,"[-0.583699, 0.59193, -0.406271, 0.286876, 0.034953, -0.103827, -0.097062, -0.095149, -0.09549, -0.129726, -0.486018, 0.495197, -0.228501, -0.045303, 0.00882, -0.432882, 0.330215, 0.007907, -0.109219, -0.086408, -0.083149, -0.09099, -0.113943, -0.446144, 0.151639, 0.108212, 0.104499, 0.103402, 0.104451, 0.109381, 0.079596, 0.091564, 0.086851, 0.085296, 0.107965, 0.103826, 0.098615, 0.105179, 0.106215, 0.331194]"
CSc1nc(N2CC(C)=C(C)CS2=O)ns1,"[-0.358779, 0.039562, 0.123982, -0.448805, 0.493332, -0.288687, -0.039163, 0.033591, -0.362743, 0.076846, -0.362862, -0.303736, 0.659606, -0.54742, -0.47541, 0.12538, 0.143488, 0.162605, 0.143553, 0.102733, 0.079226, 0.118774, 0.119728, 0.119407, 0.117509, 0.120133, 0.11794, 0.142644, 0.147567]"
COc1cccc(C(C)N(Cc2ccncc2)c2cnn(C)c2)c1,"[-0.127283, -0.221035, 0.270341, -0.260754, -0.055531, -0.182733, 0.071465, 0.124839, -0.378364, -0.181628, -0.066648, 0.131215, -0.192505, 0.095408, -0.367282, 0.097173, -0.204106, 0.081313, -0.130983, -0.336534, 0.229093, -0.249961, -0.234273, -0.267638, 0.09448, 0.107586, 0.094135, 0.119605, 0.103628, 0.096054, 0.064127, 0.113941, 0.117083, 0.122218, 0.084416, 0.087396, 0.113406, 0.086319, 0.080913, 0.120776, 0.122376, 0.132367, 0.114642, 0.115819, 0.137393, 0.127731]"
O=c1oc2c(cc3c(c2)O[C@H](C(C)C)C3=NO)cc1,"[-0.53295, 0.605253, -0.252882, 0.293554, -0.069369, -0.090466, -0.106561, 0.278415, -0.331672, -0.231772, 0.104578, 0.07424, -0.363633, -0.361359, 0.117924, -0.187354, -0.370891, -0.009426, -0.304758, 0.119437, 0.168878, 0.081401, 0.061427, 0.108415, 0.104832, 0.109769, 0.108254, 0.092812, 0.111532, 0.383801, 0.131045, 0.157528]"
CC(=O)C[C@@H]1C(=O)O[C@@H]2/C(=C/CC(=O)O)C(=C(C)C)CC[C@@H]12,"[-0.481136, 0.574574, -0.491822, -0.281158, -0.127719, 0.590845, -0.521051, -0.306178, 0.139343, -0.005444, -0.125212, -0.295397, 0.700112, -0.535719, -0.571326, -0.044468, 0.147251, -0.375957, -0.374914, -0.153745, -0.151022, -0.056447, 0.155134, 0.142657, 0.146655, 0.115665, 0.132797, 0.114841, 0.06148, 0.108297, 0.124439, 0.123551, 0.420083, 0.116988, 0.107668, 0.111925, 0.115247, 0.116436, 0.117022, 0.083035, 0.085463, 0.085757, 0.084763, 0.076691]"
CCC1(NC(C)c2ccc(-n3cnnn3)cc2)CCC1,"[-0.314846, -0.16343, 0.272582, -0.495873, 0.162825, -0.378673, 0.062565, -0.125797, -0.157477, 0.131965, 0.112692, 0.094269, -0.301368, -0.110922, -0.145172, -0.170821, -0.107821, -0.209494, -0.12422, -0.223333, 0.100935, 0.098184, 0.09972, 0.073601, 0.076765, 0.241316, 0.026556, 0.115334, 0.113787, 0.114617, 0.119406, 0.123282, 0.165799, 0.131998, 0.115745, 0.088608, 0.079997, 0.071487, 0.067941, 0.079146, 0.088126]"
CC1Sc2ccc(C(C(=O)O)C(C)C)cc2NC1=O,"[-0.348599, -0.06052, -0.093526, -0.035494, -0.1112, -0.156122, 0.105368, -0.197543, 0.679886, -0.546385, -0.553986, 0.130691, -0.372669, -0.373778, -0.249504, 0.195644, -0.416493, 0.548947, -0.564026, 0.119016, 0.126581, 0.123886, 0.12835, 0.118252, 0.116238, 0.10055, 0.419144, 0.052512, 0.112277, 0.10609, 0.107656, 0.108961, 0.113157, 0.103757, 0.129797, 0.333084]"
O=C(O)C(Cn1cc(C(F)(F)F)cn1)NC1CC1,"[-0.520722, 0.632745, -0.522906, -0.022405, -0.097105, 0.181134, -0.063726, -0.261429, 0.788258, -0.245734, -0.253733, -0.26519, 0.007907, -0.302679, -0.448415, 0.125243, -0.260481, -0.254482, 0.397889, 0.076789, 0.110595, 0.107644, 0.145452, 0.135773, 0.271373, 0.059914, 0.120594, 0.114998, 0.124162, 0.118537]"
CC(O)Cc1nsc(NC(=O)c2ccccc2Cl)n1,"[-0.419586, 0.321568, -0.587292, -0.297324, 0.429094, -0.460086, 0.137883, 0.334248, -0.407897, 0.553739, -0.473508, -0.117213, -0.07691, -0.09752, -0.05771, -0.152927, 0.133223, -0.103914, -0.496695, 0.115296, 0.119823, 0.117374, 0.047357, 0.379991, 0.115343, 0.118954, 0.335123, 0.123983, 0.11558, 0.117395, 0.132607]"
CCOC(=O)C(Cc1ccco1)(NC(C)=O)C(=O)O,"[-0.363416, 0.130524, -0.270064, 0.551813, -0.48748, 0.029962, -0.266448, 0.221824, -0.246237, -0.201615, 0.015934, -0.165893, -0.464624, 0.6485, -0.481399, -0.589297, 0.612465, -0.523789, -0.512251, 0.119651, 0.118859, 0.119725, 0.071339, 0.073833, 0.119046, 0.126209, 0.149131, 0.142853, 0.117956, 0.313619, 0.141371, 0.159192, 0.157419, 0.431287]"
CC[C@]12CCCN3CC[C@]4(C(=C(C(=O)OC)C1)Nc1ccccc14)[C@H]23,"[-0.32105, -0.130103, 0.090394, -0.171486, -0.146207, -0.013093, -0.215198, -0.024459, -0.171825, 0.040734, 0.20054, -0.241648, 0.563747, -0.557544, -0.264014, -0.12304, -0.183417, -0.345253, 0.186095, -0.207307, -0.092996, -0.13889, -0.115973, -0.040563, 0.031038, 0.09905, 0.101013, 0.102043, 0.06689, 0.066474, 0.072966, 0.079634, 0.078744, 0.071561, 0.040803, 0.063089, 0.061604, 0.041524, 0.092577, 0.089103, 0.099308, 0.099604, 0.103201, 0.095387, 0.075577, 0.304753, 0.121555, 0.103224, 0.10227, 0.108734, 0.050832]"
Nc1cc(Br)c(Br)c(Br)c1,"[-0.654337, 0.347986, -0.27337, 0.104078, -0.09553, -0.032221, -0.092158, 0.105011, -0.096159, -0.274183, 0.337517, 0.337891, 0.142506, 0.142968]"
CN1Cc2c(coc2Br)C(C(F)(F)F)C1,"[-0.228756, -0.160148, -0.032649, -0.073431, -0.02141, -0.02124, -0.140891, 0.128781, -0.058404, -0.207646, 0.763647, -0.251913, -0.25056, -0.255772, -0.046821, 0.1066, 0.08212, 0.104098, 0.084873, 0.06272, 0.128976, 0.128791, 0.092754, 0.066281]"
CC(C)(C)n1nc(Cc2cccs2)nc1C1COCCO1,"[-0.408923, 0.344123, -0.414247, -0.418444, 0.058106, -0.35545, 0.322881, -0.220745, 0.049106, -0.193487, -0.118319, -0.202253, 0.046099, -0.499104, 0.222223, 0.08315, 0.000733, -0.286807, 0.01703, 0.019182, -0.287117, 0.118251, 0.126225, 0.12186, 0.12874, 0.11435, 0.125814, 0.122749, 0.127142, 0.119416, 0.126064, 0.123897, 0.130764, 0.122888, 0.148642, 0.050312, 0.088513, 0.066825, 0.061747, 0.079403, 0.081836, 0.056827]"
Ic1cncn1Cc1ccccc1,"[-0.035492, 0.00491, -0.071726, -0.387248, 0.077284, -0.001733, -0.069033, 0.068885, -0.149868, -0.090778, -0.102591, -0.087179, -0.138146, 0.132589, 0.122091, 0.108887, 0.094046, 0.103997, 0.10689, 0.104639, 0.103484, 0.106093]"
CN(Cc1ccc(Br)cc1)C(F)(F)F,"[-0.203125, -0.329548, -0.049541, 0.080983, -0.128953, -0.136128, 0.110012, -0.142698, -0.134902, -0.109634, 0.854965, -0.257209, -0.26159, -0.27222, 0.118155, 0.114456, 0.094741, 0.070454, 0.096054, 0.116657, 0.125992, 0.125668, 0.11741]"
C=C(C)CN(c1cccc(Br)c1)S(C)(=O)=O,"[-0.399361, 0.182925, -0.378311, -0.056365, -0.354453, 0.209696, -0.179975, -0.060371, -0.153196, 0.130297, -0.132845, -0.221741, 1.214936, -0.52678, -0.578732, -0.574713, 0.13572, 0.139978, 0.120498, 0.11813, 0.109482, 0.093683, 0.093757, 0.126236, 0.112322, 0.124415, 0.142897, 0.18489, 0.193131, 0.183849]"
COCC1(C(=O)N2CC=C(n3c(=O)[nH]c4ccccc34)CC2)CCC1,"[-0.137774, -0.234427, 0.019073, 0.019206, 0.459181, -0.547901, -0.18707, -0.001234, -0.222602, 0.180183, -0.213061, 0.624962, -0.588139, -0.435959, 0.157683, -0.197183, -0.110982, -0.116102, -0.176639, 0.095491, -0.219257, -0.018836, -0.179824, -0.134133, -0.184009, 0.079415, 0.078778, 0.097238, 0.053559, 0.055232, 0.076441, 0.102182, 0.135063, 0.346568, 0.128416, 0.105425, 0.104622, 0.117681, 0.090886, 0.112271, 0.083801, 0.083044, 0.092866, 0.076947, 0.082153, 0.072163, 0.081878, 0.092721]"
N#Cc1c2c(c(N)[nH]c1=O)C(=O)N=C2c1ccc(Cl)cc1,"[-0.424837, 0.285992, -0.141859, 0.058407, -0.356707, 0.510982, -0.627667, -0.428522, 0.545598, -0.522781, 0.567304, -0.466085, -0.448446, 0.274229, 0.009213, -0.082748, -0.151236, 0.16783, -0.125052, -0.141786, -0.082401, 0.36272, 0.355906, 0.354662, 0.120263, 0.13386, 0.134577, 0.118583]"
Clc1c(-n2c(C)nc(C(=NO)C)c2)ncc(C(F)(F)F)c1,"[-0.045216, 0.036787, 0.279005, -0.114143, 0.359549, -0.42536, -0.456185, 0.082757, 0.226652, -0.23146, -0.382703, -0.38795, -0.12362, -0.326929, 0.112666, -0.156124, 0.766194, -0.238689, -0.249518, -0.249603, -0.083644, 0.137497, 0.152478, 0.137538, 0.38031, 0.131113, 0.131869, 0.137993, 0.138411, 0.108726, 0.151599]"
n1c(N2CC(C)C2)cc(N2CCCCCC2)nc1C1CC1,"[-0.516503, 0.377889, -0.186209, -0.061719, 0.053752, -0.358038, -0.062083, -0.440142, 0.38055, -0.176864, -0.027238, -0.141587, -0.125115, -0.12171, -0.145376, -0.019913, -0.526639, 0.42934, -0.099244, -0.219447, -0.214735, 0.069199, 0.078995, 0.056971, 0.107387, 0.105644, 0.10873, 0.072384, 0.079589, 0.135119, 0.062055, 0.072831, 0.082806, 0.075493, 0.058373, 0.066998, 0.060992, 0.065546, 0.072668, 0.073846, 0.081013, 0.068831, 0.09914, 0.113029, 0.111924, 0.111588, 0.109877]"
CS(=O)(=O)N1CCNCC1Cc1ccccc1,"[-0.52611, 1.228389, -0.591773, -0.593603, -0.36056, -0.038841, -0.004541, -0.430317, -0.032997, 0.131514, -0.25146, 0.117563, -0.160153, -0.094871, -0.115187, -0.09369, -0.151993, 0.185973, 0.182599, 0.179088, 0.090478, 0.063591, 0.079165, 0.045496, 0.24958, 0.051185, 0.076194, 0.043558, 0.105423, 0.092064, 0.105411, 0.101182, 0.102638, 0.102863, 0.112141]"
O=c1[nH]cnc2[nH]c(SC=CC(F)(F)F)nc12,"[-0.554628, 0.511955, -0.371675, 0.264325, -0.464708, 0.314352, -0.328994, 0.273705, 0.0274, -0.029679, -0.3399, 0.808977, -0.246963, -0.262316, -0.260969, -0.398887, -0.06204, 0.342823, 0.105151, 0.349349, 0.148636, 0.174087]"
S([C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC(=O)Nc1ccccc1,"[-0.144212, 0.120339, -0.27901, 0.070687, 0.060795, -0.51988, 0.133122, -0.584522, 0.155786, -0.578116, 0.134319, -0.571626, -0.303165, 0.575924, -0.510685, -0.413168, 0.244254, -0.209197, -0.079813, -0.121764, -0.079137, -0.193154, 0.061315, 0.063227, 0.066897, 0.078071, 0.385283, 0.042845, 0.360068, 0.064385, 0.386044, 0.059073, 0.352492, 0.13856, 0.154486, 0.309217, 0.123006, 0.104761, 0.10497, 0.108836, 0.128688]"
Cc1cc(C)c2c(c1)OC(C)(CCN1CCNCC1)CC2=O,"[-0.377246, 0.216677, -0.278152, 0.200787, -0.376903, -0.252506, 0.286864, -0.311076, -0.283653, 0.360178, -0.426535, -0.241084, -0.025959, -0.202115, -0.063166, -0.005372, -0.438502, -0.001954, -0.054272, -0.358526, 0.473882, -0.480671, 0.123467, 0.124364, 0.120851, 0.11538, 0.125151, 0.112292, 0.125956, 0.136846, 0.124106, 0.131159, 0.130829, 0.090253, 0.093405, 0.065697, 0.04578, 0.039235, 0.072349, 0.052659, 0.067653, 0.24031, 0.064304, 0.06937, 0.061091, 0.044161, 0.13376, 0.128875]"
ClC(c1nc(N2N=C(C)CC2(C)C)nc(N)n1)C,"[-0.198582, 0.094791, 0.421011, -0.521234, 0.506467, -0.047558, -0.310273, 0.307824, -0.406261, -0.295739, 0.32993, -0.418314, -0.417257, -0.61299, 0.649135, -0.661121, -0.601008, -0.365253, 0.096368, 0.13521, 0.134938, 0.135699, 0.12083, 0.121332, 0.122839, 0.122148, 0.118014, 0.121218, 0.115914, 0.121558, 0.350768, 0.354868, 0.123608, 0.122838, 0.12828]"
O=C(COc1ncnc2scc(-c3ccc(F)cc3)c12)NC1CC1,"[-0.583526, 0.531326, -0.072497, -0.210045, 0.42917, -0.47013, 0.280806, -0.415437, 0.187989, 0.07554, -0.218221, 0.053282, 0.038159, -0.082588, -0.225889, 0.305786, -0.166954, -0.228354, -0.108301, -0.174629, -0.407385, 0.152096, -0.258588, -0.26817, 0.113606, 0.116561, 0.087983, 0.163062, 0.112562, 0.14464, 0.138033, 0.113788, 0.288484, 0.088574, 0.119888, 0.110097, 0.117573, 0.121709]"
Cc1ccc(C)c(-c2nc(NC(=O)CN)sc2C(C)C)c1,"[-0.373809, 0.153223, -0.165707, -0.160188, 0.111355, -0.366251, 0.001088, 0.133604, -0.463447, 0.322148, -0.396992, 0.549534, -0.539874, -0.068416, -0.650621, 0.003288, -0.103085, 0.124267, -0.364092, -0.361863, -0.193425, 0.115441, 0.115608, 0.116388, 0.103731, 0.104509, 0.120406, 0.113296, 0.114533, 0.305491, 0.087083, 0.11156, 0.295915, 0.292719, 0.06022, 0.109532, 0.107865, 0.104539, 0.107102, 0.106409, 0.105706, 0.111211]"
COCc1cc(C)nc2sc(-c3ccon3)c(N)c12,"[-0.143042, -0.242697, 0.01228, 0.12291, -0.269021, 0.351461, -0.411788, -0.43796, 0.176112, -0.027099, -0.199687, 0.201883, -0.285161, 0.069379, -0.059668, -0.300906, 0.260845, -0.603221, -0.141346, 0.088812, 0.089143, 0.106807, 0.080713, 0.076404, 0.129943, 0.136621, 0.135877, 0.128, 0.166086, 0.144186, 0.311779, 0.332353]"
COC(=O)Cn1c(=NC(=O)c2ccno2)sc2cccc(F)c12,"[-0.127499, -0.246919, 0.592802, -0.510909, -0.172765, -0.052417, 0.331164, -0.525738, 0.527331, -0.505612, 0.09616, -0.223129, 0.02987, -0.207822, -0.037031, 0.031238, -0.001336, -0.142304, -0.06823, -0.223688, 0.234338, -0.133649, 0.016284, 0.108208, 0.106045, 0.11482, 0.142576, 0.138588, 0.173623, 0.143259, 0.127701, 0.118187, 0.146854]"
Cc1sc(=O)n(CCC(=O)NCCn2cccc2)c1C,"[-0.337742, -0.029363, -0.09163, 0.434567, -0.518868, -0.161726, 0.013211, -0.297191, 0.569636, -0.576142, -0.417107, 0.005391, -0.062964, 0.031772, -0.104684, -0.217623, -0.209849, -0.11751, 0.137804, -0.3746, 0.125248, 0.123012, 0.121118, 0.094273, 0.09133, 0.114562, 0.120113, 0.307924, 0.088713, 0.07672, 0.085813, 0.097015, 0.116404, 0.124491, 0.12485, 0.11651, 0.132635, 0.136034, 0.127851]"
Cc1c(C(CN)c2ccco2)c2ccccc2n1C,"[-0.375526, 0.135771, -0.144546, -0.07877, 0.053252, -0.701648, 0.203317, -0.263733, -0.200186, -0.004415, -0.150363, -0.030684, -0.130074, -0.138043, -0.111109, -0.200636, 0.100351, -0.036457, -0.213025, 0.131607, 0.123406, 0.123585, 0.076229, 0.064946, 0.062484, 0.282822, 0.281431, 0.147024, 0.138986, 0.116038, 0.097436, 0.097574, 0.098119, 0.110515, 0.121387, 0.100917, 0.112018]"
O=C(C1C2(C)C3(OC3C(O)CC2C)CCC1O)C,"[-0.505585, 0.541028, -0.232176, 0.088276, -0.38115, 0.186149, -0.335458, -0.009243, 0.223218, -0.568187, -0.236952, 0.031511, -0.366309, -0.182016, -0.176857, 0.253743, -0.568612, -0.481629, 0.100711, 0.113286, 0.119444, 0.114218, 0.084056, 0.052647, 0.371914, 0.084355, 0.091554, 0.056889, 0.113647, 0.114141, 0.100021, 0.098598, 0.088004, 0.076893, 0.101178, 0.022186, 0.372842, 0.132359, 0.153628, 0.157678]"
COc1ccc2ccccc2c1C(O)C(C)N1CCNCC1,"[-0.129669, -0.199248, 0.22262, -0.222434, -0.116627, 0.042793, -0.143733, -0.115005, -0.093238, -0.147873, 0.052001, -0.14766, 0.181854, -0.548869, 0.109427, -0.380194, -0.235034, -0.066224, -0.003549, -0.441454, -0.003995, -0.056703, 0.096199, 0.095333, 0.110328, 0.118648, 0.113063, 0.107499, 0.103362, 0.103837, 0.09951, 0.041995, 0.367878, 0.039709, 0.115906, 0.109532, 0.106562, 0.082301, 0.039569, 0.04989, 0.064424, 0.23736, 0.068458, 0.06452, 0.058603, 0.048329]"
N#CCn1nc2c(Sc3cccc(F)c3)nccn2c1=O,"[-0.425003, 0.305635, -0.06245, -0.020731, -0.352394, 0.219052, 0.144204, -0.034188, 0.095008, -0.156528, -0.046445, -0.224018, 0.311492, -0.159607, -0.254415, -0.286798, -0.006055, -0.011215, -0.116282, 0.523972, -0.525841, 0.154062, 0.147084, 0.121505, 0.113784, 0.144762, 0.148392, 0.117917, 0.1351]"
CC(O)CNCc1nn(C(C)C)nc1-c1ccccc1,"[-0.393219, 0.2781, -0.576467, -0.082034, -0.406302, -0.025211, 0.076126, -0.310414, 0.247676, 0.1786, -0.3876, -0.387233, -0.352184, 0.054322, 0.061773, -0.142272, -0.093511, -0.097652, -0.094332, -0.128506, 0.115108, 0.11386, 0.112975, 0.013435, 0.344234, 0.054956, 0.080031, 0.247782, 0.085545, 0.078317, 0.073234, 0.11964, 0.125301, 0.119243, 0.118083, 0.119457, 0.126088, 0.111212, 0.106107, 0.101084, 0.107028, 0.10762]"
CCN(c1ccccc1)c1nc(C(F)(F)F)cc(=O)[nH]1,"[-0.354895, 0.043912, -0.222165, 0.160452, -0.158427, -0.074575, -0.09528, -0.075633, -0.166637, 0.508318, -0.490105, 0.112001, 0.741264, -0.245611, -0.242038, -0.241503, -0.353102, 0.602591, -0.564645, -0.449216, 0.105438, 0.122531, 0.115621, 0.085718, 0.066753, 0.125542, 0.109143, 0.111019, 0.109171, 0.128161, 0.159603, 0.326592]"
COc1ccc(C2C(C#N)=C(N)N=C3Nc4ccccc4N23)cc1,"[-0.132581, -0.216101, 0.261868, -0.206128, -0.099965, -0.0062, 0.130905, -0.316893, 0.29675, -0.533917, 0.455672, -0.634209, -0.614839, 0.49307, -0.366715, 0.151453, -0.190218, -0.106475, -0.10528, -0.167114, 0.099513, -0.180415, -0.103591, -0.235778, 0.109918, 0.097096, 0.095234, 0.127647, 0.10589, 0.068422, 0.345394, 0.337587, 0.349473, 0.131372, 0.108436, 0.107676, 0.121664, 0.104917, 0.116462]"
CC(CO)n1cc2ccc(Br)c(N)c2c1,"[-0.389596, 0.132176, 0.066909, -0.547325, 0.051443, -0.175243, 0.023917, -0.174609, -0.144399, -0.047773, -0.14552, 0.227671, -0.636492, -0.099145, -0.160363, 0.125247, 0.116411, 0.122546, 0.07908, 0.055828, 0.050597, 0.376908, 0.121664, 0.11077, 0.112689, 0.320383, 0.308047, 0.118177]"
CCn1c(N)c(C(=O)CN(C)C(C)c2cccs2)c(=O)[nH]c1=O,"[-0.358873, 0.02961, -0.223147, 0.45846, -0.622761, -0.43168, 0.47736, -0.505051, -0.168471, -0.166853, -0.218553, 0.129758, -0.380145, -0.016885, -0.168544, -0.116889, -0.201011, 0.041408, 0.571756, -0.538621, -0.498489, 0.652594, -0.575251, 0.121197, 0.108753, 0.124362, 0.103582, 0.0784, 0.349516, 0.349142, 0.087638, 0.088965, 0.082187, 0.100181, 0.089427, 0.062203, 0.115208, 0.111296, 0.118878, 0.124067, 0.120086, 0.148515, 0.346672]"
C=CCn1nnsc1=NCC(=O)Nc1ccc(OC)cc1,"[-0.305657, -0.059535, -0.040653, 0.013812, -0.010877, -0.187423, 0.066507, 0.222853, -0.385306, -0.111855, 0.549533, -0.551873, -0.410857, 0.217612, -0.166314, -0.200658, 0.243553, -0.218334, -0.130947, -0.228882, -0.178111, 0.14039, 0.138519, 0.101034, 0.095583, 0.110167, 0.105898, 0.108805, 0.281625, 0.129103, 0.128936, 0.106759, 0.094508, 0.094538, 0.11954, 0.118006]"
CCC1(CO)NC(c2ccc(Cl)cc2)C2CN(C)CC12,"[-0.321092, -0.156565, 0.185303, 0.04283, -0.530349, -0.491887, 0.10384, 0.054488, -0.108866, -0.160204, 0.14747, -0.152779, -0.160315, -0.131869, -0.045351, -0.056615, -0.176377, -0.229386, -0.050444, -0.072715, 0.103606, 0.097253, 0.103871, 0.076269, 0.073736, 0.044799, 0.068291, 0.360592, 0.252814, 0.048126, 0.096771, 0.127412, 0.127141, 0.112562, 0.062917, 0.048549, 0.062022, 0.070438, 0.095955, 0.094254, 0.050574, 0.059022, 0.073907]"
COc1cc(C2N=C(C)N=C2N)cc(OC)c1OC,"[-0.130332, -0.194905, 0.182734, -0.281466, 0.107404, 0.030311, -0.522835, 0.479239, -0.420093, -0.600658, 0.446662, -0.631656, -0.318505, 0.187055, -0.196734, -0.129848, -0.002871, -0.21452, -0.141745, 0.088878, 0.101042, 0.099587, 0.132172, 0.107055, 0.141609, 0.137539, 0.142092, 0.347693, 0.335683, 0.129411, 0.10158, 0.097496, 0.091097, 0.094215, 0.096952, 0.108662]"
CCOC(=O)c1c(Cl)nc(Cl)c(N)c1Cl,"[-0.364643, 0.131921, -0.285111, 0.582508, -0.51486, -0.192592, 0.262722, -0.092821, -0.376158, 0.202029, -0.088919, 0.162747, -0.615511, 0.064069, -0.041367, 0.119573, 0.118644, 0.118037, 0.069401, 0.07107, 0.338264, 0.330996]"
Nc1nc(C(F)(F)F)ncc1I,"[-0.726854, 0.467274, -0.379524, 0.200444, 0.716671, -0.23609, -0.237892, -0.236043, -0.322862, 0.13837, -0.122937, -0.026916, 0.327039, 0.324617, 0.114704]"
CCOC(=O)c1nn(-c2ccccc2)c(=N)c(C#N)c1C,"[-0.364152, 0.123839, -0.284849, 0.553723, -0.517603, -0.040651, -0.158723, 0.091606, 0.136911, -0.163145, -0.082383, -0.091219, -0.083312, -0.14743, 0.353043, -0.692878, -0.126382, 0.300722, -0.431401, 0.172907, -0.381718, 0.117662, 0.115672, 0.117761, 0.067241, 0.068632, 0.12937, 0.111819, 0.106271, 0.111954, 0.130273, 0.320989, 0.149848, 0.153138, 0.132465]"
CC(C)Cc1cc(Br)c2nncn2c1,"[-0.368793, 0.132084, -0.368482, -0.202675, 0.081969, -0.163018, 0.028501, -0.064281, 0.204546, -0.31372, -0.232002, 0.033514, 0.03877, -0.067945, 0.105793, 0.102262, 0.10708, 0.040916, 0.109456, 0.107208, 0.101827, 0.089463, 0.09511, 0.13538, 0.138194, 0.128842]"
Nc1ccc(F)c2c(Br)cnc(Br)c12,"[-0.650071, 0.281323, -0.199567, -0.184742, 0.223637, -0.154031, -0.034647, 0.03694, -0.101375, 0.036625, -0.331555, 0.239158, -0.118423, -0.090887, 0.32262, 0.32776, 0.133059, 0.150207, 0.113971]"
CC(CC(=O)c1ccccc1)(c1ccccc1)S(=O)(=O)O,"[-0.392328, 0.038119, -0.297659, 0.469816, -0.453783, -0.037574, -0.09682, -0.088643, -0.081557, -0.089248, -0.106823, 0.033088, -0.130647, -0.079109, -0.089519, -0.089976, -0.125568, 1.241956, -0.594441, -0.596035, -0.61259, 0.131509, 0.140148, 0.135097, 0.120778, 0.129804, 0.109754, 0.10632, 0.104622, 0.106399, 0.108799, 0.111098, 0.103961, 0.10204, 0.102206, 0.108923, 0.457887]"
CS(=O)(=O)Nc1cccc(OC2CC2)c1S(N)(=O)=O,"[-0.539615, 1.27046, -0.577153, -0.57227, -0.55248, 0.32468, -0.257051, -0.008678, -0.272593, 0.297548, -0.23762, 0.16081, -0.267717, -0.2618, -0.358817, 1.27685, -0.823114, -0.597997, -0.582676, 0.18544, 0.188721, 0.192216, 0.32333, 0.130457, 0.116439, 0.132298, 0.074304, 0.13258, 0.127431, 0.119937, 0.13759, 0.356594, 0.361893]"
COc1cc(OC)c(C(C#N)OC(C)=O)cc1OC,"[-0.132365, -0.175156, 0.178647, -0.358465, 0.234192, -0.202438, -0.125969, -0.102327, 0.15844, 0.264444, -0.424346, -0.298898, 0.695184, -0.495832, -0.538275, -0.209076, 0.120539, -0.214877, -0.127927, 0.113067, 0.099741, 0.102241, 0.127028, 0.110885, 0.101837, 0.100472, 0.102407, 0.16553, 0.166414, 0.156065, 0.139157, 0.092466, 0.093681, 0.083512]"
COCCC=CCN1CC=C(c2ccccc2)CC1,"[-0.131707, -0.272717, 0.068218, -0.169061, -0.107941, -0.135209, -0.02262, -0.231566, -0.019093, -0.195783, 0.048853, 0.06374, -0.146576, -0.096496, -0.115576, -0.092233, -0.14845, -0.188731, -0.020919, 0.078002, 0.07624, 0.09893, 0.062512, 0.043887, 0.087277, 0.080141, 0.097699, 0.101553, 0.072737, 0.048487, 0.0765, 0.065238, 0.104969, 0.101833, 0.103983, 0.102439, 0.101767, 0.106152, 0.079942, 0.093142, 0.06799, 0.062445]"
O=C1NC2(CCCN(C(=O)c3ccncc3)C2)N=C1c1ccccc1,"[-0.526663, 0.503763, -0.498797, 0.35185, -0.211901, -0.142306, -0.037659, -0.160152, 0.470412, -0.526483, 0.02263, -0.166852, 0.101785, -0.347028, 0.10018, -0.168837, -0.118184, -0.386322, 0.130058, 0.033275, -0.100135, -0.101752, -0.076425, -0.097791, -0.115117, 0.327747, 0.100495, 0.109591, 0.082672, 0.085331, 0.078686, 0.081501, 0.12631, 0.091254, 0.092859, 0.131381, 0.11681, 0.097883, 0.107152, 0.110691, 0.104912, 0.108883, 0.114291]"
O=C(c1ncccc1)C(O)(c1ncccc1)Cn1ncnc1,"[-0.40044, 0.370101, 0.144313, -0.347063, 0.097374, -0.141177, -0.038411, -0.126599, 0.157359, -0.523225, 0.174745, -0.359585, 0.100725, -0.153778, -0.027063, -0.170326, -0.136326, 0.1451, -0.341379, 0.143829, -0.429093, 0.101473, 0.092558, 0.121467, 0.114357, 0.127064, 0.371231, 0.087926, 0.121726, 0.111682, 0.126538, 0.11906, 0.118813, 0.118602, 0.128422]"
CNC(=O)N1CC2CC3C(C1)(CN(CC(C)C)S3(=O)=O)O2,"[-0.151629, -0.428196, 0.620298, -0.591687, -0.249311, -0.096816, 0.186052, -0.202331, -0.220986, 0.245147, -0.109184, -0.104264, -0.29057, -0.05369, 0.110249, -0.362012, -0.368739, 1.138085, -0.572927, -0.580653, -0.331451, 0.112023, 0.088864, 0.09741, 0.296933, 0.078546, 0.084104, 0.076923, 0.112436, 0.111136, 0.13768, 0.100442, 0.091321, 0.11631, 0.090449, 0.0583, 0.086515, 0.047186, 0.10341, 0.101115, 0.105223, 0.108122, 0.107876, 0.102292]"
C1=C(c2cccnc2)Nc2nnnn2C1c1cccs1,"[-0.312384, 0.191878, -0.013843, -0.069576, -0.13442, 0.097082, -0.332322, 0.05614, -0.377928, 0.398346, -0.389458, -0.072489, -0.163509, -0.011799, 0.131639, -0.043939, -0.158595, -0.108947, -0.181663, 0.069701, 0.14837, 0.114756, 0.122339, 0.089275, 0.09598, 0.341137, 0.099181, 0.135589, 0.125177, 0.15428]"
Cc1ncc(C(=O)Nc2cccnc2Cl)c(Cl)n1,"[-0.444612, 0.505757, -0.411216, 0.161389, -0.192241, 0.549831, -0.517407, -0.447508, 0.143478, -0.101293, -0.136329, 0.105324, -0.357475, 0.22253, -0.093976, 0.314917, -0.082617, -0.443713, 0.152593, 0.149129, 0.144956, 0.110327, 0.313891, 0.131792, 0.122353, 0.100121]"
COC(C)(C)c1noc(C=Cc2ccc([C@H]3C[C@@H]3C)o2)n1,"[-0.124158, -0.295368, 0.327531, -0.432886, -0.423263, 0.264476, -0.267412, -0.100019, 0.398993, -0.222142, -0.099319, 0.192929, -0.202668, -0.253523, 0.242814, -0.130592, -0.263008, 0.039903, -0.346779, -0.193429, -0.485687, 0.103985, 0.082491, 0.082509, 0.136195, 0.13191, 0.122789, 0.129715, 0.129523, 0.122924, 0.145604, 0.137255, 0.148353, 0.152342, 0.106815, 0.121342, 0.119424, 0.0788, 0.110957, 0.104134, 0.106541]"
O=C(O)[C@@H]1C[C@H]2C[C@H](CP(=O)(O)O)CC[C@@H]2N1,"[-0.582821, 0.654258, -0.567393, 0.036621, -0.207201, -0.006121, -0.193988, 0.079931, -0.470628, 1.403207, -0.846864, -0.706721, -0.713984, -0.155517, -0.183107, 0.154074, -0.484971, 0.429004, 0.080625, 0.094516, 0.093587, 0.061922, 0.082611, 0.074864, 0.053324, 0.147939, 0.151898, 0.45822, 0.457459, 0.078798, 0.077455, 0.071614, 0.073281, 0.035247, 0.268862]"
O=C1N=C(O)C(=C(Nc2c(OC)cc(OC)cc2)CC)C(=O)N1,"[-0.594111, 0.727065, -0.655487, 0.544853, -0.466191, -0.399542, 0.362664, -0.301976, 0.059956, 0.206726, -0.188857, -0.129673, -0.358349, 0.291894, -0.205743, -0.133392, -0.272725, -0.113615, -0.173453, -0.307228, 0.577938, -0.567032, -0.514987, 0.412267, 0.304134, 0.113691, 0.100867, 0.102538, 0.144391, 0.098838, 0.111349, 0.099764, 0.123755, 0.124992, 0.113651, 0.094358, 0.104938, 0.114375, 0.101906, 0.34545]"
COC(=O)C(O)CNS(=O)(=O)N1CC(C)CC(C)C1,"[-0.12444, -0.260823, 0.546303, -0.502931, 0.069484, -0.533783, -0.003957, -0.531969, 1.212762, -0.574607, -0.555502, -0.328476, -0.041604, 0.075026, -0.363173, -0.200674, 0.061477, -0.356875, -0.051715, 0.105833, 0.113169, 0.107311, 0.061784, 0.378444, 0.094462, 0.100295, 0.316292, 0.068589, 0.066835, 0.049204, 0.11135, 0.107835, 0.103363, 0.079324, 0.0773, 0.054755, 0.104522, 0.102965, 0.1067, 0.064517, 0.090629]"
NC(=NC(=O)CCn1c(=O)oc2ccccc12)c1ccc(Cl)cc1,"[-0.621895, 0.512468, -0.618311, 0.611897, -0.541533, -0.300291, 0.023048, -0.203989, 0.648051, -0.536451, -0.275021, 0.180817, -0.190782, -0.103063, -0.099147, -0.164916, 0.077155, -0.026181, -0.094959, -0.164205, 0.159804, -0.137288, -0.158699, -0.061415, 0.349064, 0.343561, 0.113047, 0.12801, 0.092529, 0.094788, 0.141358, 0.107349, 0.107458, 0.128643, 0.115348, 0.133643, 0.132136, 0.097973]"
O=C1C=C(c2ccccc2)OC12CN1CCC2CC1,"[-0.489027, 0.399655, -0.422496, 0.290997, 0.006372, -0.10785, -0.097483, -0.080177, -0.095284, -0.10579, -0.262922, 0.142151, -0.101118, -0.230449, -0.027253, -0.17582, -0.021781, -0.180891, -0.025293, 0.169406, 0.115538, 0.112167, 0.10794, 0.111075, 0.11469, 0.090145, 0.099054, 0.067246, 0.067974, 0.078545, 0.07691, 0.074527, 0.083206, 0.079984, 0.068896, 0.067156]"
Cc1ccc(S(=O)(=O)C2CCCCC2C(=O)O)s1,"[-0.365793, 0.126309, -0.198028, -0.072225, -0.214966, 1.052642, -0.576428, -0.586994, -0.143103, -0.148161, -0.114604, -0.125321, -0.12939, -0.130678, 0.670734, -0.556303, -0.546992, 0.089169, 0.133969, 0.132927, 0.139459, 0.141685, 0.140259, 0.124862, 0.074932, 0.091321, 0.074923, 0.074857, 0.074099, 0.0768, 0.088263, 0.087155, 0.092551, 0.422072]"
N#Cc1ccc(N2C[C@H](c3ccccc3)[C@@H]3[C@H]2C2CCN3CC2)nc1,"[-0.476948, 0.273747, -0.057279, -0.038315, -0.248106, 0.349396, -0.152466, -0.050942, -0.07311, 0.080998, -0.154653, -0.092521, -0.114893, -0.093931, -0.145015, 0.056144, 0.045856, -0.015661, -0.179207, -0.02529, -0.258048, -0.027788, -0.179596, -0.404688, 0.098565, 0.124691, 0.127594, 0.082921, 0.074798, 0.083221, 0.108534, 0.103586, 0.104138, 0.104287, 0.104634, 0.060941, 0.051746, 0.059379, 0.078046, 0.083402, 0.065253, 0.071525, 0.068952, 0.069326, 0.075529, 0.080994, 0.100256]"
O=C(CC(c1ccccc1)n1cccc1)N1CCc2ccccc21,"[-0.545586, 0.520851, -0.325772, 0.097808, 0.049164, -0.137021, -0.093387, -0.102952, -0.088329, -0.138593, -0.009519, -0.090782, -0.200797, -0.19815, -0.097503, -0.172425, -0.016488, -0.172481, 0.030069, -0.149938, -0.121937, -0.097443, -0.187641, 0.140711, 0.134655, 0.110519, 0.077602, 0.108461, 0.106042, 0.10567, 0.105945, 0.110358, 0.118825, 0.12328, 0.121816, 0.107278, 0.060599, 0.077129, 0.097918, 0.098062, 0.113056, 0.09983, 0.105049, 0.126048]"
CCC(C)N1COc2ccc3c(C)c(CC(=O)OC)c(=O)oc3c2C1,"[-0.322151, -0.137614, 0.169997, -0.384934, -0.274133, 0.139498, -0.256102, 0.254275, -0.225756, -0.087787, -0.111015, 0.170134, -0.373162, -0.138786, -0.289032, 0.624936, -0.530302, -0.255741, -0.124906, 0.547486, -0.535027, -0.236918, 0.225146, -0.154008, -0.030479, 0.096327, 0.098401, 0.101506, 0.071289, 0.078488, 0.024928, 0.120033, 0.120282, 0.112318, 0.085758, 0.047688, 0.134106, 0.11329, 0.140122, 0.125912, 0.12883, 0.134337, 0.13096, 0.111149, 0.103287, 0.101578, 0.064408, 0.091384]"
O=C1C(N2CC2)=CC(=O)c2n(C)c(C(C)C)c(C)c21,"[-0.42876, 0.399066, 0.11884, -0.146006, -0.125482, -0.123301, -0.335245, 0.417185, -0.487522, -0.040632, 0.05397, -0.236969, 0.036242, 0.088264, -0.360448, -0.3631, 0.05862, -0.349917, -0.207752, 0.114429, 0.118743, 0.111181, 0.115879, 0.144492, 0.115972, 0.115594, 0.137949, 0.056115, 0.109974, 0.10628, 0.110113, 0.109299, 0.106427, 0.111017, 0.109644, 0.12218, 0.117659]"
Cc1ccnc2c(OCC(=N)N)ccc(Cl)c12,"[-0.382417, 0.186552, -0.219813, 0.107288, -0.33881, 0.107374, 0.192615, -0.210691, -0.041215, 0.519056, -0.825878, -0.694712, -0.202089, -0.14554, 0.087997, -0.1268, -0.072046, 0.123396, 0.126307, 0.127577, 0.131437, 0.093, 0.092775, 0.094524, 0.315704, 0.343445, 0.333113, 0.144628, 0.133222]"
S(=O)(=O)(N(OC)c1ccccc1)c1ccccc1,"[1.08172, -0.549963, -0.5418, -0.19701, -0.147484, -0.15046, 0.16333, -0.180707, -0.079532, -0.11806, -0.080991, -0.175859, -0.103799, -0.073174, -0.088273, -0.061586, -0.090337, -0.076714, 0.09378, 0.098921, 0.117259, 0.120288, 0.104375, 0.103233, 0.107695, 0.125008, 0.127348, 0.117516, 0.112706, 0.117915, 0.124655]"
COc1ccc(C2=[N+](C)CCn3cccc32)c(OC)c1,"[-0.135896, -0.198499, 0.307475, -0.26649, -0.054285, -0.148882, 0.210776, 0.000639, -0.245557, -0.07332, -0.064742, 0.021681, 0.029143, -0.171166, -0.119082, 0.005119, 0.258784, -0.204962, -0.128388, -0.35409, 0.117521, 0.101553, 0.101523, 0.133558, 0.117943, 0.128491, 0.129734, 0.125944, 0.1203, 0.107223, 0.123818, 0.102169, 0.140524, 0.15033, 0.146387, 0.112989, 0.107546, 0.106534, 0.157653]"
CCc1cc2n[nH]c(=O)n2c(-n2nc(C)cc2C)n1,"[-0.324387, -0.138544, 0.283623, -0.307019, 0.314344, -0.342723, -0.263962, 0.605072, -0.559563, -0.249314, 0.46406, -0.002587, -0.330769, 0.277123, -0.384151, -0.369464, 0.227127, -0.392187, -0.462137, 0.104825, 0.108988, 0.105768, 0.098584, 0.099059, 0.153901, 0.340289, 0.133221, 0.129237, 0.128664, 0.155562, 0.13737, 0.127679, 0.132312]"
CC(C)(C)c1nc(-c2ccc(Cl)c(F)c2)c(N)n1N,"[-0.38886, 0.21028, -0.379288, -0.372048, 0.177433, -0.438362, -0.040367, 0.107358, -0.159813, -0.130457, 0.0138, -0.117261, 0.242351, -0.146536, -0.259511, 0.230126, -0.65517, 0.031565, -0.529138, 0.118804, 0.099317, 0.115662, 0.098414, 0.117696, 0.116498, 0.112534, 0.111046, 0.110786, 0.107776, 0.126549, 0.146577, 0.308438, 0.332774, 0.289216, 0.29181]"
FC(F)(F)c1cccc2[nH]nc(Br)c12,"[-0.245653, 0.768351, -0.255874, -0.255167, -0.134422, -0.102381, -0.072887, -0.162305, 0.171889, -0.144176, -0.257445, 0.116306, -0.055578, -0.06715, 0.122928, 0.117114, 0.135445, 0.321003]"
O=C(CS(=O)(=O)NCC1CCCO1)Nc1ccc2c(c1)CCC2,"[-0.570572, 0.610096, -0.44584, 1.227929, -0.591347, -0.582532, -0.545382, -0.053206, 0.192573, -0.191238, -0.15275, 0.073753, -0.328648, -0.451054, 0.20544, -0.192983, -0.143929, 0.060204, 0.081371, -0.240815, -0.161411, -0.111595, -0.164908, 0.168486, 0.186652, 0.308008, 0.083169, 0.072394, 0.045443, 0.094921, 0.08693, 0.080067, 0.078279, 0.057583, 0.042586, 0.331556, 0.120332, 0.111896, 0.135214, 0.086389, 0.08281, 0.0699, 0.069293, 0.082383, 0.082554]"
S1NC(Nc2ccncc2)=NC1Nc1ccncc1,"[-0.072195, -0.447641, 0.545638, -0.419895, 0.285816, -0.256313, 0.110281, -0.375688, 0.117909, -0.257553, -0.581258, 0.296087, -0.406503, 0.289382, -0.278266, 0.112616, -0.398154, 0.109038, -0.274068, 0.324013, 0.323771, 0.13805, 0.087625, 0.088139, 0.131113, 0.077787, 0.299822, 0.126504, 0.087235, 0.084026, 0.13268]"
COC1=C(C(=O)O)N(C)C(=O)NC1c1c(O)ccc2ccccc12,"[-0.130126, -0.212836, 0.101053, -0.098883, 0.659722, -0.531549, -0.536013, -0.130937, -0.220375, 0.613887, -0.60926, -0.466525, 0.10756, -0.141755, 0.283686, -0.492152, -0.236695, -0.102194, 0.04711, -0.137849, -0.112954, -0.082673, -0.136831, 0.052264, 0.097599, 0.112181, 0.086373, 0.422681, 0.126652, 0.103435, 0.111763, 0.328537, 0.072435, 0.402198, 0.13045, 0.114828, 0.107867, 0.106574, 0.105296, 0.085457]"
O=C(OCC1OC(O)CC1O)c1ccc(-c2ccccc2)cc1,"[-0.541341, 0.572911, -0.277477, 0.010362, 0.105868, -0.370388, 0.438052, -0.616106, -0.327359, 0.226029, -0.576736, -0.08051, -0.078133, -0.140169, 0.083439, 0.05498, -0.141018, -0.093861, -0.103022, -0.090189, -0.142165, -0.141232, -0.084574, 0.094802, 0.079387, 0.058185, 0.03507, 0.386325, 0.111324, 0.12084, 0.06064, 0.373654, 0.116479, 0.114589, 0.109108, 0.105818, 0.104296, 0.103371, 0.109135, 0.113802, 0.115818]"
CN1CCN(C(=O)C23CCC(C2)C(C)(C)C3=O)CC1,"[-0.235519, -0.18621, -0.050582, -0.051397, -0.169543, 0.4698, -0.571009, -0.079808, -0.155108, -0.158622, -0.029508, -0.207666, 0.094074, -0.368625, -0.372295, 0.415195, -0.440659, -0.036468, -0.044405, 0.097889, 0.072797, 0.102792, 0.06619, 0.090486, 0.082505, 0.059742, 0.079388, 0.097308, 0.082364, 0.077012, 0.07511, 0.107816, 0.098158, 0.11413, 0.115697, 0.116975, 0.111057, 0.117936, 0.116257, 0.092584, 0.076369, 0.056831, 0.070963]"
Cc1ccccc1-n1nnc(C(=O)NCC2CCCO2)c1N,"[-0.374452, 0.108546, -0.150599, -0.091354, -0.097237, -0.162851, 0.086212, -0.002959, -0.135935, -0.215001, -0.169548, 0.526465, -0.58421, -0.394171, -0.047916, 0.177423, -0.189376, -0.153667, 0.06967, -0.325666, 0.315192, -0.630375, 0.120759, 0.125548, 0.125259, 0.114266, 0.108684, 0.112087, 0.125253, 0.289916, 0.090685, 0.07734, 0.045786, 0.089366, 0.084422, 0.076846, 0.080018, 0.040359, 0.057086, 0.340388, 0.337741]"
O=C(c1ccc(F)cc1)c1c(O)[o+]c2ccccn12,"[-0.435562, 0.421836, -0.068703, -0.054172, -0.215126, 0.328039, -0.149512, -0.223177, -0.057206, -0.188522, 0.471636, -0.408956, -0.213868, 0.356783, -0.206228, 0.017121, -0.129846, 0.060686, 0.055195, 0.122085, 0.150444, 0.152012, 0.108283, 0.46187, 0.186812, 0.145959, 0.157455, 0.154664]"
COc1ccc(CC(O)S(=O)(=O)O)cc1OC,"[-0.131079, -0.227873, 0.123594, -0.181019, -0.182993, 0.113659, -0.241661, 0.101362, -0.533877, 1.245268, -0.599137, -0.577538, -0.631093, -0.256241, 0.170535, -0.193851, -0.131367, 0.107786, 0.086513, 0.093026, 0.131275, 0.109788, 0.116651, 0.117459, 0.091783, 0.386022, 0.465817, 0.135643, 0.097558, 0.101648, 0.092342]"
[n+]1(C2(c3ccc(C)cc3)CC2)nnnn1CCCc1ccccc1,"[0.167949, 0.145573, -0.025843, -0.115183, -0.149327, 0.187267, -0.384697, -0.139242, -0.117001, -0.237833, -0.23093, -0.035212, -0.023447, -0.047268, 0.227733, -0.065292, -0.146977, -0.164824, 0.10046, -0.153439, -0.087369, -0.107228, -0.086214, -0.157955, 0.091685, 0.1196, 0.12646, 0.128912, 0.132424, 0.125957, 0.121299, 0.153389, 0.152489, 0.164305, 0.150041, 0.117563, 0.149018, 0.072101, 0.10956, 0.102273, 0.089349, 0.111726, 0.1089, 0.110317, 0.107625, 0.101309]"
O=C(c1cnn(-c2ccc(F)cc2)c1)n1ccnc1,"[-0.492943, 0.527304, -0.169723, -0.000541, -0.286317, 0.155468, 0.116875, -0.123393, -0.208354, 0.299673, -0.161225, -0.209927, -0.138587, -0.057451, -0.085221, -0.116159, -0.027157, -0.380024, 0.127705, 0.131869, 0.129438, 0.15025, 0.149551, 0.131618, 0.15222, 0.13464, 0.124133, 0.126276]"
Cc1ccc(S(=O)(=O)C(C#N)c2ccccc2F)cc1,"[-0.383796, 0.195067, -0.152678, -0.069454, -0.126002, 1.033776, -0.547235, -0.56557, -0.181842, 0.315988, -0.415651, -0.059436, -0.103796, -0.10871, -0.053778, -0.216748, 0.262616, -0.132417, -0.064626, -0.149121, 0.131158, 0.124874, 0.124915, 0.122772, 0.123645, 0.160962, 0.115483, 0.111731, 0.115033, 0.147906, 0.122082, 0.122856]"
O=C(NC1CNCc2cccc(Cl)c21)C1CCCO1,"[-0.561576, 0.499263, -0.442218, 0.102824, -0.043517, -0.421403, -0.033268, 0.057798, -0.158856, -0.069855, -0.175113, 0.109493, -0.101462, -0.068617, 0.072743, -0.178684, -0.152368, 0.067305, -0.296789, 0.296661, 0.068894, 0.077829, 0.08481, 0.244472, 0.088391, 0.076059, 0.110863, 0.11197, 0.129435, 0.052802, 0.087587, 0.087748, 0.087581, 0.078753, 0.046596, 0.063849]"
CC(C)NC(C)C(O)COc1ccccc1/C=C/C#N,"[-0.386278, 0.250672, -0.400886, -0.490138, 0.149334, -0.388021, 0.162343, -0.566691, -0.016798, -0.237365, 0.240279, -0.236535, -0.049931, -0.139987, -0.105475, -0.032069, -0.029898, -0.174883, 0.320622, -0.474875, 0.103708, 0.110805, 0.107989, 0.034985, 0.108826, 0.107647, 0.110427, 0.245545, 0.053423, 0.112557, 0.107825, 0.118639, 0.046187, 0.379382, 0.076327, 0.068433, 0.122047, 0.109663, 0.110623, 0.110213, 0.117318, 0.14401]"
CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)NCC2CO,"[-0.42253, 0.451468, -0.437069, -0.43253, -0.355126, 0.666077, -0.60215, -0.252435, -0.006627, -0.186746, 0.008599, -0.188732, -0.002365, 0.515139, -0.585425, -0.41618, 0.001845, -0.067799, 0.087128, -0.548247, 0.120632, 0.120798, 0.119829, 0.120364, 0.128184, 0.121468, 0.12379, 0.121216, 0.127711, 0.070109, 0.089178, 0.096522, 0.084854, 0.099004, 0.093242, 0.061364, 0.075577, 0.316566, 0.059889, 0.07726, 0.073256, 0.048921, 0.05101, 0.372963]"
CN1CCNC2(CCCN(C(=O)OC(C)(C)C)C2)C1,"[-0.224607, -0.164252, -0.061934, -0.005463, -0.474399, 0.218966, -0.192686, -0.135088, -0.011711, -0.228089, 0.656615, -0.595709, -0.351549, 0.452264, -0.440449, -0.422871, -0.43605, -0.09397, -0.119764, 0.073994, 0.095163, 0.101444, 0.072222, 0.058613, 0.053999, 0.068159, 0.234684, 0.085749, 0.073681, 0.080221, 0.086735, 0.069624, 0.059983, 0.121994, 0.128742, 0.123829, 0.121061, 0.120083, 0.122075, 0.125175, 0.121609, 0.128332, 0.095528, 0.07438, 0.076243, 0.057422]"
O=C(OCC)NCCCC(O)(c1ccccc1)C(=O)OC,"[-0.614498, 0.704526, -0.341891, 0.127823, -0.365902, -0.484049, 0.045285, -0.155836, -0.185315, 0.179155, -0.538384, 0.014685, -0.142619, -0.087854, -0.107924, -0.092634, -0.135489, 0.51827, -0.497492, -0.249308, -0.12215, 0.060848, 0.06279, 0.113839, 0.115432, 0.113659, 0.320475, 0.086429, 0.06153, 0.084008, 0.081449, 0.096645, 0.095448, 0.375691, 0.112697, 0.105409, 0.104164, 0.105558, 0.107815, 0.105847, 0.113536, 0.108332]"
s1c([C@H](OC(=O)C)[C@@H]2N(C)C(=O)C[C@@H]2c2ccccc2)ccc1,"[0.088839, -0.044171, 0.124832, -0.317568, 0.692801, -0.545027, -0.497784, 0.030288, -0.148933, -0.207484, 0.512863, -0.583014, -0.300373, -0.037093, 0.075765, -0.144287, -0.089758, -0.109743, -0.088024, -0.144954, -0.146575, -0.115671, -0.194091, 0.063511, 0.163664, 0.154394, 0.158127, 0.073572, 0.101622, 0.101876, 0.117568, 0.131303, 0.115774, 0.083523, 0.106387, 0.106016, 0.105, 0.103967, 0.107864, 0.119569, 0.123022, 0.152401]"
CC(CC(=O)O)c1ccc(-c2ccccc2N(C)C)o1,"[-0.348324, 0.035894, -0.341227, 0.700541, -0.574301, -0.570595, 0.173958, -0.261103, -0.243847, 0.190916, -0.056784, -0.118829, -0.113263, -0.087608, -0.182074, 0.147731, -0.162593, -0.223544, -0.226635, -0.194388, 0.114554, 0.113916, 0.115051, 0.078543, 0.132178, 0.143649, 0.433579, 0.152905, 0.150954, 0.110921, 0.110459, 0.11172, 0.11729, 0.104767, 0.103791, 0.081678, 0.106223, 0.076611, 0.097285]"
COCc1c(Br)c(C)nc2sc3c(=O)[nH]nnc3c12,"[-0.13521, -0.246489, 0.014311, 0.067376, -0.046848, -0.067798, 0.313642, -0.414576, -0.36986, 0.159779, 0.108745, -0.169253, 0.512498, -0.525641, -0.247992, -0.005096, -0.204365, 0.156979, -0.083989, 0.10556, 0.088247, 0.080455, 0.065532, 0.086231, 0.136658, 0.140579, 0.137673, 0.342851]"
Cc1cc(O)c2n(Cc3ccc(Cl)cc3)nc[n+]2n1,"[-0.414476, 0.35035, -0.300804, 0.308707, -0.42894, 0.10147, 0.157155, -0.090016, 0.056993, -0.112872, -0.153044, 0.155183, -0.142577, -0.156845, -0.117468, -0.24385, 0.093734, 0.166075, -0.3045, 0.148013, 0.15602, 0.155375, 0.190539, 0.455079, 0.128739, 0.137125, 0.116898, 0.137064, 0.13918, 0.125386, 0.186306]"
O=C(O[C@H]1C(=O)N2[C@@]3(C)[C@@H]1CCC[C@H]3CC2)[C@@H](OC)c1ccccc1,"[-0.484145, 0.55848, -0.288295, 0.057859, 0.469454, -0.538583, -0.223387, 0.21606, -0.411958, -0.08811, -0.144472, -0.126074, -0.149098, -0.024359, -0.185315, -0.007864, 0.014832, -0.23693, -0.141832, 0.049024, -0.133312, -0.097998, -0.104128, -0.086299, -0.134335, 0.084787, 0.1069, 0.120907, 0.113333, 0.082278, 0.077281, 0.077256, 0.072996, 0.077359, 0.068073, 0.073397, 0.059568, 0.090228, 0.083225, 0.065344, 0.086774, 0.088898, 0.106258, 0.086081, 0.088442, 0.112219, 0.105477, 0.102063, 0.103188, 0.108455]"
CCOC(=O)C(NC)c1c(F)ccc2cn(C)nc12,"[-0.376931, 0.127087, -0.306573, 0.577383, -0.512791, 0.009341, -0.398714, -0.181474, -0.139728, 0.249386, -0.135561, -0.231975, -0.091629, -0.039982, -0.151686, 0.2511, -0.256428, -0.379262, 0.128805, 0.115543, 0.117734, 0.118284, 0.067921, 0.063611, 0.090884, 0.237611, 0.095462, 0.066245, 0.101999, 0.13703, 0.116609, 0.141617, 0.126635, 0.124955, 0.137493]"
NC1=NC(c2ccccc2)C(CC(=O)O)=C(c2ccccc2)N1,"[-0.710154, 0.573566, -0.586305, 0.125893, 0.060802, -0.131295, -0.097673, -0.112402, -0.09696, -0.147581, -0.083294, -0.299565, 0.709499, -0.567532, -0.554029, 0.128246, 0.037982, -0.129928, -0.094041, -0.099016, -0.094655, -0.135103, -0.43371, 0.324507, 0.334385, 0.055791, 0.098769, 0.099261, 0.100301, 0.101254, 0.107971, 0.120279, 0.129048, 0.415965, 0.113959, 0.106767, 0.105836, 0.106711, 0.112015, 0.304435]"
Cc1c(SC(=N)N)c2ccccc2n1Cc1ccccc1,"[-0.385301, 0.19663, -0.144843, -0.145939, 0.507498, -0.750003, -0.682538, -0.010913, -0.128299, -0.128426, -0.109184, -0.188331, 0.109622, -0.078232, -0.059518, 0.075206, -0.153071, -0.092794, -0.109277, -0.087119, -0.137875, 0.125839, 0.133663, 0.133595, 0.310065, 0.336179, 0.335621, 0.096648, 0.101977, 0.101945, 0.112663, 0.099361, 0.095076, 0.105397, 0.10472, 0.105112, 0.10416, 0.100686]"
CCC(C)=NO[P@](N)(=O)NCCC(Cl)Cl,"[-0.313129, -0.160948, 0.316888, -0.410643, -0.268109, -0.351662, 1.374796, -0.865666, -0.782848, -0.641075, 0.062027, -0.217866, 0.194347, -0.171093, -0.179869, 0.10974, 0.109525, 0.101917, 0.089912, 0.096576, 0.142627, 0.144471, 0.132733, 0.346873, 0.35961, 0.305041, 0.084973, 0.057819, 0.115061, 0.111057, 0.10691]"
CN(C)C1=NS(=O)(=O)c2cc(Br)ccc2N1C,"[-0.21956, -0.148251, -0.216946, 0.470374, -0.60475, 1.189619, -0.569879, -0.559792, -0.178886, -0.112705, 0.10152, -0.120689, -0.099004, -0.16031, 0.190176, -0.136902, -0.215035, 0.095479, 0.115596, 0.110702, 0.102232, 0.113088, 0.109341, 0.138587, 0.130578, 0.127672, 0.121276, 0.121033, 0.105434]"
NC(=O)c1c(I)cncc1OC1CC1,"[-0.676425, 0.618913, -0.565562, -0.142503, 0.009768, -0.062019, 0.02635, -0.275287, -0.042141, 0.211033, -0.228651, 0.159675, -0.260008, -0.271349, 0.345137, 0.355592, 0.100167, 0.104818, 0.073414, 0.120563, 0.137089, 0.126961, 0.134465]"
CCOC(=O)c1c(O)n(CCOC)c2nc(SC)ncc2c1=O,"[-0.362306, 0.122464, -0.289932, 0.649486, -0.543157, -0.406984, 0.436743, -0.468272, -0.147456, -0.058506, 0.029677, -0.223453, -0.143158, 0.356954, -0.45908, 0.36061, -0.038667, -0.344888, -0.399488, 0.177169, -0.210521, 0.425057, -0.530344, 0.113804, 0.116452, 0.113748, 0.066372, 0.067094, 0.34773, 0.113094, 0.108412, 0.083929, 0.08116, 0.11611, 0.102204, 0.097335, 0.139106, 0.15451, 0.139592, 0.107397]"
Cc1ccc(S(=O)(=O)CC(C)N2CCN(c3ccco3)CC2)cc1,"[-0.3851, 0.186226, -0.155156, -0.080038, -0.121822, 1.090761, -0.591869, -0.587728, -0.364054, 0.186896, -0.404271, -0.25185, -0.042585, -0.037079, -0.204745, 0.307618, -0.356109, -0.188151, -0.03586, -0.183009, -0.039875, -0.051308, -0.076263, -0.15761, 0.121974, 0.12777, 0.125594, 0.120546, 0.121506, 0.139716, 0.135912, 0.054522, 0.113231, 0.116216, 0.125292, 0.077363, 0.057721, 0.083905, 0.069746, 0.151154, 0.139156, 0.1159, 0.08796, 0.066138, 0.064327, 0.089797, 0.119948, 0.117585]"
Cc1cn(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)[nH]c1=O,"[-0.343163, -0.066712, 0.027113, -0.253388, 0.652382, -0.561569, -0.486973, 0.296837, -0.240239, 0.04666, -0.197174, 0.051413, -0.198012, 0.049332, -0.193337, -0.244126, -0.235587, 0.657216, -0.568889, -0.474601, 0.541462, -0.53519, 0.123283, 0.123868, 0.124131, 0.135908, 0.306526, 0.092372, 0.08264, 0.048797, 0.073172, 0.071759, 0.048467, 0.072724, 0.072363, 0.048765, 0.071026, 0.076024, 0.083547, 0.093922, 0.089136, 0.08855, 0.349564]"
COC(=O)C(C)(C)N(C)Cc1ncn(-c2ccccc2)n1,"[-0.128217, -0.24067, 0.547606, -0.504625, 0.171273, -0.405648, -0.405887, -0.185702, -0.236493, -0.094897, 0.313856, -0.453413, 0.107479, 0.109198, 0.151603, -0.189892, -0.072246, -0.114273, -0.073943, -0.168376, -0.348299, 0.10145, 0.110445, 0.103478, 0.125407, 0.122644, 0.115618, 0.121442, 0.120233, 0.125115, 0.084866, 0.102721, 0.098681, 0.103902, 0.082042, 0.128268, 0.12509, 0.108418, 0.108529, 0.112035, 0.121178]"
OC(CCc1ccccc1)Cn1nnc(-c2cccnc2)n1,"[-0.560641, 0.2373, -0.208029, -0.16546, 0.111221, -0.160515, -0.093273, -0.115087, -0.095842, -0.159949, -0.129271, 0.276266, -0.135203, -0.281529, 0.249381, -0.018161, -0.058062, -0.143552, 0.094417, -0.339258, 0.076837, -0.340331, 0.373453, 0.034628, 0.091711, 0.093959, 0.087913, 0.079048, 0.108821, 0.100597, 0.103443, 0.10329, 0.107027, 0.114124, 0.13172, 0.119969, 0.125311, 0.090518, 0.093209]"
CCN(CC)CNC(=O)c1cn(C)c2ccccc12,"[-0.359573, 0.022115, -0.258248, 0.024056, -0.362945, 0.132749, -0.444609, 0.545962, -0.576901, -0.202831, -0.075325, 0.023384, -0.218445, 0.100045, -0.190531, -0.106214, -0.126498, -0.122266, 0.009551, 0.109117, 0.109285, 0.103512, 0.058521, 0.05648, 0.065005, 0.047583, 0.103176, 0.106399, 0.108465, 0.062956, 0.062, 0.282207, 0.129228, 0.110847, 0.126022, 0.114831, 0.11336, 0.103, 0.103315, 0.111216]"
O=C1[C@@]2(O)OC[C@@H]1[C@H]1[C@@H](C(C)(C)C1)CCC(=C)C2,"[-0.417327, 0.363927, 0.410334, -0.582099, -0.359958, 0.04735, -0.159025, -0.000281, -0.07476, 0.215, -0.383687, -0.38682, -0.238706, -0.13999, -0.178483, 0.174354, -0.412525, -0.274589, 0.39827, 0.064399, 0.066745, 0.105315, 0.06987, 0.059192, 0.107508, 0.110034, 0.106831, 0.100459, 0.109744, 0.106572, 0.09045, 0.090345, 0.074454, 0.075883, 0.087267, 0.080319, 0.131863, 0.134173, 0.110155, 0.117436]"
CC1(C)N(CC(O)Cn2ccnc2[N+](=O)[O-])C1(C)C,"[-0.391434, 0.224461, -0.391955, -0.327231, -0.092856, 0.210309, -0.540697, -0.121684, 0.019622, -0.051391, -0.012853, -0.380469, 0.193752, 0.547775, -0.393307, -0.377713, 0.213785, -0.394858, -0.393193, 0.117044, 0.114969, 0.112962, 0.125428, 0.116555, 0.1166, 0.079191, 0.074941, 0.05818, 0.366625, 0.096932, 0.110125, 0.132854, 0.13464, 0.128975, 0.115045, 0.114413, 0.113699, 0.117147, 0.113612]"
S1C(=O)N[C@H](C(=O)NCCCCO[N+]([O-])=O)C1,"[-0.13176, 0.515597, -0.516261, -0.42561, 0.06539, 0.506953, -0.541955, -0.415687, 0.034123, -0.162639, -0.14848, 0.042634, -0.213999, 0.712504, -0.373407, -0.375321, -0.172155, 0.321059, 0.079038, 0.296923, 0.069833, 0.084495, 0.079979, 0.084906, 0.097763, 0.091152, 0.083031, 0.080994, 0.108331, 0.122566]"
O=C1OC(CN2C(C)=NCC2)CC1(c1ccccc1)c1ccccc1,"[-0.498219, 0.571125, -0.304761, 0.191872, -0.096145, -0.197109, 0.399308, -0.423843, -0.509109, 0.006228, -0.043554, -0.254566, -0.042503, 0.069238, -0.135251, -0.082237, -0.103934, -0.083319, -0.152022, 0.066645, -0.150157, -0.09464, -0.108091, -0.089067, -0.14015, 0.05934, 0.078426, 0.084758, 0.139848, 0.145546, 0.13703, 0.073657, 0.073234, 0.058928, 0.070187, 0.105488, 0.108659, 0.106745, 0.104008, 0.10415, 0.104171, 0.112969, 0.108376, 0.104012, 0.104274, 0.105389, 0.115071]"
O=C(OCc1ccccc1)N(CC1CCCN1)C(F)(F)F,"[-0.563304, 0.691891, -0.290802, 0.028729, 0.05547, -0.135854, -0.086754, -0.095823, -0.083346, -0.138347, -0.420174, -0.054055, 0.132844, -0.176335, -0.142504, 0.013779, -0.468785, 0.901729, -0.251709, -0.241772, -0.260045, 0.090759, 0.088133, 0.106412, 0.101388, 0.102825, 0.104379, 0.115014, 0.081785, 0.106114, 0.048024, 0.077887, 0.061268, 0.064798, 0.068045, 0.047771, 0.06759, 0.252974]"
COc1cnc2c(NCCCC(C)N)cccc2c1,"[-0.138718, -0.204943, 0.207119, -0.03409, -0.321216, 0.085123, 0.182298, -0.381727, 0.0211, -0.156427, -0.173537, 0.260416, -0.411507, -0.730413, -0.242733, -0.067285, -0.213018, 0.070359, -0.231189, 0.112007, 0.098693, 0.097586, 0.095495, 0.261149, 0.063176, 0.071658, 0.067857, 0.069997, 0.075541, 0.075457, 0.035777, 0.105889, 0.102935, 0.106267, 0.288116, 0.285647, 0.115314, 0.102332, 0.106725, 0.142771]"
O=C(O)Cc1csc(C(O)Cc2ccccc2)n1,"[-0.570731, 0.712358, -0.5502, -0.326744, 0.249171, -0.279691, 0.079661, 0.119353, 0.207566, -0.556003, -0.229844, 0.107225, -0.154699, -0.092698, -0.110605, -0.091976, -0.15294, -0.400405, 0.422585, 0.14169, 0.143641, 0.169921, 0.057414, 0.382459, 0.102447, 0.107639, 0.098774, 0.102814, 0.100986, 0.102169, 0.10866]"
O=C1OC(COC(=O)CC(C(C)C)C(C)C)(CO)C/C1=C\C,"[-0.527025, 0.574748, -0.325325, 0.228507, -0.021773, -0.280154, 0.632902, -0.52643, -0.320775, -0.020647, 0.100122, -0.372819, -0.364837, 0.091331, -0.362816, -0.363525, 0.021694, -0.524583, -0.253751, -0.09553, 0.016583, -0.327023, 0.094166, 0.094525, 0.114292, 0.13035, 0.055544, 0.042119, 0.09874, 0.102435, 0.106355, 0.103736, 0.108534, 0.092288, 0.044962, 0.102004, 0.103906, 0.106694, 0.103387, 0.100122, 0.102343, 0.086161, 0.067331, 0.370053, 0.113156, 0.104918, 0.0998, 0.115399, 0.129789, 0.128014]"
CCOC(=O)C1C(=O)C=C(O)CC1CCC(C)(C)OC,"[-0.367219, 0.126676, -0.297029, 0.61033, -0.540828, -0.276308, 0.488921, -0.507873, -0.432567, 0.410276, -0.476964, -0.272935, 0.04277, -0.155967, -0.214791, 0.377673, -0.429259, -0.425043, -0.314496, -0.122784, 0.115834, 0.118364, 0.114665, 0.063868, 0.068924, 0.124514, 0.162043, 0.414819, 0.112581, 0.122114, 0.069342, 0.074397, 0.077987, 0.088314, 0.081602, 0.122357, 0.115406, 0.12092, 0.115395, 0.121145, 0.122103, 0.097119, 0.076866, 0.07674]"
O=C(O)c1ccc(CS(=O)c2ccccc2Cl)o1,"[-0.501165, 0.607056, -0.536837, 0.020028, -0.174876, -0.235881, 0.250839, -0.327127, 0.555872, -0.578368, -0.113832, -0.072705, -0.096395, -0.051051, -0.149762, 0.133075, -0.124059, -0.154658, 0.412421, 0.156102, 0.165294, 0.163371, 0.16364, 0.124705, 0.116114, 0.116766, 0.131435]"
CC(C)(C)OC(=O)C1Cc2ccccc2C1(N)C(=O)O,"[-0.435546, 0.448062, -0.438288, -0.423922, -0.338183, 0.614844, -0.517496, -0.185662, -0.178046, 0.078616, -0.144601, -0.093101, -0.106111, -0.121642, -0.017351, 0.131051, -0.707712, 0.612001, -0.531223, -0.51948, 0.12733, 0.126049, 0.121904, 0.123941, 0.126623, 0.125534, 0.123741, 0.122527, 0.122509, 0.113871, 0.107186, 0.095758, 0.114007, 0.102805, 0.106805, 0.11065, 0.315997, 0.303642, 0.382912]"
O=C1N(N=Cc2ccccc2)[C@@H]2NC(=O)N(C)[C@@H]2N1C,"[-0.532824, 0.549674, -0.133541, -0.194991, 0.028291, 0.05504, -0.138171, -0.092714, -0.09806, -0.094196, -0.128316, 0.182804, -0.510927, 0.637312, -0.582047, -0.248134, -0.201693, 0.140962, -0.216595, -0.20217, 0.100307, 0.112417, 0.103654, 0.104986, 0.107249, 0.102338, 0.072045, 0.339282, 0.098657, 0.122118, 0.106685, 0.077824, 0.123218, 0.107147, 0.102368]"
NC(=O)c1[nH]nc2c1CN(CC1(O)CNCCOC1)CC2,"[-0.700704, 0.589398, -0.571629, -0.038187, -0.130357, -0.319593, 0.154439, -0.072323, -0.038896, -0.183705, -0.140194, 0.281682, -0.583032, -0.082538, -0.400174, -0.031285, 0.045313, -0.288679, -0.012473, -0.031674, -0.195264, 0.342874, 0.356659, 0.307166, 0.058149, 0.085829, 0.058815, 0.070319, 0.370049, 0.060259, 0.077431, 0.24626, 0.067904, 0.049038, 0.068415, 0.061164, 0.089418, 0.051496, 0.08229, 0.046655, 0.097735, 0.101947]"
IC[C@H](O[C@@H]1C=C[C@H](OC(=O)C)C1)OCC,"[-0.119734, -0.238298, 0.369342, -0.34553, 0.221692, -0.137134, -0.17122, 0.224483, -0.319474, 0.685441, -0.557743, -0.497855, -0.27234, -0.343848, 0.128845, -0.369036, 0.134788, 0.134406, 0.041919, 0.035542, 0.124416, 0.127041, 0.051045, 0.162862, 0.156114, 0.150043, 0.115434, 0.099503, 0.047795, 0.041654, 0.109813, 0.110318, 0.099716]"
Cc1cccc(-n2nc(Cn3cncn3)nc2C2C3CNCC23)c1C,"[-0.370103, 0.11057, -0.159787, -0.090104, -0.16706, 0.079469, 0.070705, -0.357704, 0.290893, -0.116728, 0.151728, 0.092551, -0.434724, 0.145873, -0.35073, -0.502521, 0.284028, -0.155762, -0.078485, 0.004474, -0.456655, 0.007752, -0.070595, 0.046843, -0.361994, 0.121678, 0.118719, 0.120731, 0.110654, 0.109663, 0.122874, 0.133213, 0.120321, 0.129608, 0.120575, 0.109488, 0.100604, 0.076732, 0.05137, 0.244436, 0.076716, 0.053436, 0.100179, 0.123152, 0.123456, 0.120461]"
Cn1cc(C(=O)O)c(=O)c2cccc(N3CCOCC3)c12,"[-0.234283, 0.039989, 0.076661, -0.291368, 0.667746, -0.611532, -0.527726, 0.403562, -0.508402, -0.098393, -0.085824, -0.09315, -0.149158, 0.096061, -0.206269, -0.073064, 0.040255, -0.304849, 0.051849, -0.067315, 0.081415, 0.121134, 0.114555, 0.122053, 0.117413, 0.421045, 0.117501, 0.115572, 0.11433, 0.092018, 0.067079, 0.04904, 0.074472, 0.074002, 0.052796, 0.06566, 0.075121]"
CCCN(CC(F)F)S(=O)(=O)c1ccc(C)c(C(N)=O)c1,"[-0.325642, -0.102006, -0.017142, -0.296043, -0.140404, 0.422495, -0.227887, -0.234661, 1.103056, -0.561384, -0.566282, -0.116275, -0.05872, -0.145115, 0.184599, -0.39284, -0.102098, 0.610419, -0.696682, -0.566356, -0.097418, 0.104124, 0.100194, 0.100529, 0.074306, 0.065039, 0.084402, 0.072533, 0.1256, 0.100251, 0.041104, 0.12091, 0.124912, 0.13654, 0.13277, 0.125775, 0.340662, 0.353658, 0.123078]"
Cc1[nH]c(=O)[nH]c(=O)c1Cc1nnc(SC(C)c2ccccc2)o1,"[-0.413185, 0.332815, -0.437693, 0.700375, -0.608585, -0.496357, 0.548215, -0.547256, -0.225299, -0.215562, 0.38209, -0.297497, -0.306838, 0.293484, -0.078432, 0.058799, -0.368254, 0.060192, -0.134779, -0.088673, -0.098524, -0.090119, -0.14309, -0.213085, 0.143014, 0.141832, 0.147367, 0.345246, 0.358899, 0.140695, 0.124576, 0.089707, 0.118794, 0.127221, 0.116109, 0.105937, 0.106184, 0.104281, 0.107181, 0.110213]"
COc1c(C)c(OCC=C(C)C)c2c(c1C(=O)O)[C@@H](O)OC2,"[-0.132708, -0.238975, 0.187263, -0.045078, -0.342243, 0.181858, -0.211608, 0.090503, -0.270476, 0.201181, -0.381708, -0.373964, -0.113424, -0.049069, -0.207049, 0.695005, -0.561225, -0.536349, 0.388564, -0.591719, -0.341468, 0.040065, 0.094741, 0.093452, 0.10955, 0.121119, 0.118669, 0.119083, 0.065851, 0.066371, 0.112924, 0.116151, 0.11552, 0.115328, 0.116004, 0.117512, 0.120291, 0.420293, 0.050352, 0.398028, 0.067092, 0.074293]"
ClC1C(=O)N(NC(=O)c2c(O)cccc2)C1c1ccc(O)cc1,"[-0.126221, -0.063801, 0.476437, -0.440361, -0.119151, -0.323102, 0.521203, -0.529734, -0.16969, 0.32143, -0.485383, -0.256982, -0.039225, -0.140601, -0.060546, 0.022769, 0.016332, -0.106849, -0.251244, 0.324495, -0.50589, -0.220041, -0.112403, 0.127428, 0.29073, 0.412238, 0.132435, 0.110751, 0.113123, 0.115854, 0.098673, 0.109568, 0.127724, 0.398554, 0.130339, 0.101143]"
CCOC(=O)c1c(C)c2c(n1C)CCC(C(=O)OCC)C2=O,"[-0.363035, 0.121485, -0.288377, 0.545281, -0.53468, -0.1425, 0.135179, -0.364217, -0.25373, 0.162937, 0.036502, -0.221867, -0.190097, -0.117159, -0.245719, 0.607795, -0.536626, -0.298324, 0.126504, -0.366339, 0.465614, -0.473554, 0.113731, 0.116733, 0.113526, 0.064454, 0.064947, 0.127424, 0.124674, 0.123324, 0.117757, 0.117292, 0.117334, 0.1044, 0.1053, 0.08997, 0.093329, 0.124424, 0.063476, 0.065095, 0.11367, 0.117432, 0.116637]"
CCC(C)NC(=O)C1(O)c2ccccc2NC(=O)N1c1ccccc1,"[-0.324008, -0.131842, 0.215003, -0.38611, -0.410755, 0.455228, -0.551879, 0.316244, -0.567286, -0.120264, -0.085801, -0.131761, -0.0679, -0.206439, 0.227839, -0.451121, 0.651223, -0.611259, -0.319524, 0.19645, -0.146294, -0.080918, -0.09985, -0.08778, -0.165665, 0.103098, 0.098854, 0.101555, 0.073442, 0.074676, 0.062441, 0.108861, 0.114701, 0.109503, 0.294132, 0.394764, 0.111686, 0.108215, 0.104769, 0.1246, 0.340876, 0.125606, 0.105699, 0.102523, 0.104958, 0.119505]"
Cc1nonc1NS(=O)(=O)c1cnn(-c2ccccc2)c1,"[-0.375542, 0.160954, -0.245039, 0.06131, -0.306657, 0.274387, -0.538735, 1.21713, -0.547868, -0.538381, -0.248506, 0.024028, -0.272561, 0.159819, 0.137507, -0.178443, -0.073716, -0.100513, -0.072592, -0.158583, -0.026326, 0.149305, 0.142882, 0.141818, 0.331216, 0.142126, 0.126396, 0.113888, 0.110614, 0.115764, 0.122634, 0.151687]"
s1c(SC)c2c(c1C(=O)NN)CCCC2=NOC,"[0.054005, -0.034981, -0.046625, -0.340682, -0.068993, 0.094523, -0.190648, 0.510918, -0.544007, -0.266649, -0.512883, -0.158964, -0.110448, -0.198853, 0.194751, -0.206229, -0.119494, -0.157604, 0.115932, 0.148692, 0.132035, 0.27993, 0.281041, 0.275595, 0.09683, 0.097319, 0.083921, 0.077139, 0.098426, 0.105791, 0.100816, 0.098877, 0.110517]"
O=C(O)c1cccc2c1c(Br)nn2C1CCCCO1,"[-0.550797, 0.658454, -0.552561, -0.054541, -0.11488, -0.079612, -0.147338, 0.126703, -0.073677, 0.13023, -0.05862, -0.307977, 0.045802, 0.265785, -0.231255, -0.111054, -0.180458, 0.070512, -0.318638, 0.422673, 0.118329, 0.115086, 0.120566, 0.056885, 0.099438, 0.103451, 0.073017, 0.080686, 0.08698, 0.083762, 0.072567, 0.050483]"
CN1CCC(c2cccc(Cl)c2)(C(C)(C)O)CC1,"[-0.232101, -0.193213, -0.024105, -0.192365, 0.039554, 0.084721, -0.15004, -0.071947, -0.177063, 0.16144, -0.15114, -0.205484, 0.383951, -0.440209, -0.439751, -0.570342, -0.202537, -0.007401, 0.073367, 0.098521, 0.093675, 0.071429, 0.056586, 0.07477, 0.084471, 0.103794, 0.107402, 0.128683, 0.121704, 0.122163, 0.119169, 0.11986, 0.11939, 0.119537, 0.121669, 0.377782, 0.082267, 0.095694, 0.052597, 0.043501]"
CCOc1cc(Br)cn(C(C)(C)C(=O)O)c1=O,"[-0.377184, 0.119044, -0.219698, 0.131872, -0.241714, 0.050383, -0.114662, -0.060682, -0.10898, 0.182382, -0.424944, -0.411784, 0.602919, -0.493403, -0.526089, 0.408286, -0.518637, 0.124284, 0.122072, 0.111838, 0.058654, 0.073908, 0.139611, 0.125612, 0.152472, 0.135959, 0.128381, 0.141482, 0.14941, 0.126144, 0.413066]"
c1ccc2oc(C3=Nn4c(nnc4C4CCCO4)SC3)cc2c1,"[-0.121293, -0.080871, -0.198167, 0.212118, -0.193528, 0.146225, 0.192589, -0.245232, 0.053116, 0.154439, -0.298765, -0.270445, 0.180467, 0.148529, -0.184165, -0.151408, 0.071612, -0.309951, 0.001071, -0.212682, -0.237245, 0.008167, -0.11632, 0.109447, 0.110657, 0.137669, 0.067369, 0.089296, 0.093202, 0.081691, 0.08376, 0.040848, 0.064079, 0.151439, 0.140569, 0.162748, 0.118962]"
O=C(c1ccccc1)c1c(C#N)n(-c2ccccc2)nc1,"[-0.451981, 0.425677, -0.025884, -0.104273, -0.094576, -0.081261, -0.09167, -0.113887, -0.145233, 0.070956, 0.256138, -0.384375, 0.129788, 0.134455, -0.161777, -0.069911, -0.092924, -0.077789, -0.14994, -0.253356, -0.001086, 0.116071, 0.111067, 0.10785, 0.107788, 0.108675, 0.126702, 0.115926, 0.11176, 0.116858, 0.124645, 0.135567]"
C=Cn1ccnc1C(=O)Nc1cccc(C(F)(F)F)c1,"[-0.371169, 0.037874, 0.050455, -0.10019, -0.014687, -0.393677, 0.106254, 0.489471, -0.500232, -0.387561, 0.261116, -0.182055, -0.063746, -0.117547, -0.110798, 0.763777, -0.256712, -0.255419, -0.24861, -0.196051, 0.148609, 0.158578, 0.11855, 0.137247, 0.125974, 0.301254, 0.131892, 0.116483, 0.114994, 0.135926]"
N#CC1(C#N)[C@H](c2cccnc2)[C@H]1C(=O)[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)C2,"[-0.390802, 0.266938, 0.055108, 0.265851, -0.386848, -0.063132, 0.034476, -0.080858, -0.130849, 0.093358, -0.332445, 0.051331, -0.183092, 0.423282, -0.425617, 0.044015, -0.210653, 0.04956, -0.195035, 0.043127, -0.191546, 0.045468, -0.19369, -0.199795, -0.202483, 0.139592, 0.121401, 0.123434, 0.090688, 0.095868, 0.134142, 0.085474, 0.077956, 0.054774, 0.076325, 0.073411, 0.052875, 0.073344, 0.073668, 0.053949, 0.074015, 0.076088, 0.090121, 0.079825, 0.082514, 0.084867]"
Brc1[n+](-c2c(N=[N+]=[N-])cccc2)[nH]oc1=O,"[0.180452, 0.037188, 0.150586, 0.028575, 0.165825, -0.291328, 0.412875, -0.12956, -0.160483, -0.014661, -0.076857, -0.123448, -0.062742, -0.120409, 0.510742, -0.37307, 0.14387, 0.134292, 0.134435, 0.140378, 0.313339]"
NC(C(=O)N1CCSc2ccccc2C1)c1ccccc1,"[-0.682296, 0.053137, 0.439886, -0.560989, -0.174992, -0.009435, -0.155841, -0.122537, 0.024883, -0.126749, -0.093338, -0.090156, -0.139846, 0.049665, -0.066419, 0.063121, -0.142363, -0.089192, -0.10408, -0.087324, -0.137435, 0.290986, 0.284931, 0.074126, 0.093087, 0.080526, 0.103309, 0.116475, 0.110249, 0.109627, 0.104772, 0.111653, 0.077391, 0.067551, 0.108055, 0.102656, 0.103532, 0.104796, 0.108579]"
n1c(N)nc2c(c1N)c1c(n(C(C)(C)C)c(CC)c1)cc2,"[-0.606776, 0.603738, -0.69346, -0.588939, 0.257386, -0.195125, 0.477432, -0.647031, 0.021681, 0.084728, -0.133377, 0.362026, -0.409571, -0.41706, -0.41613, 0.180259, -0.137517, -0.321693, -0.367356, -0.146036, -0.196941, 0.342085, 0.341203, 0.344922, 0.321623, 0.122212, 0.128357, 0.118254, 0.116962, 0.124159, 0.123882, 0.119566, 0.118182, 0.125605, 0.083357, 0.094665, 0.105958, 0.100371, 0.105345, 0.127877, 0.10966, 0.115515]"
Oc1ccc(Cl)cc1C1=CC(C(F)(F)F)=NCCN1,"[-0.490592, 0.282348, -0.222681, -0.127466, 0.130745, -0.140705, -0.164652, -0.080111, 0.270597, -0.354185, 0.088845, 0.728933, -0.249159, -0.2548, -0.249398, -0.373633, 0.000384, 0.003128, -0.336166, 0.406259, 0.136472, 0.129656, 0.133381, 0.125607, 0.070483, 0.083616, 0.082711, 0.087144, 0.283238]"
COc1ccc(-c2ncsc2Br)cc1OC,"[-0.133696, -0.192062, 0.159363, -0.225268, -0.130063, 0.043475, 0.137312, -0.320303, 0.022177, 0.067265, -0.079288, -0.025405, -0.26721, 0.159373, -0.194179, -0.128667, 0.0978, 0.111213, 0.097452, 0.122717, 0.113335, 0.144963, 0.114368, 0.099172, 0.109313, 0.096841]"
O=CNCCc1c(C)c2c(oc3c2cccc3)c(C)c1,"[-0.552119, 0.42579, -0.393805, 0.019415, -0.198881, 0.028462, 0.077353, -0.361588, -0.104894, 0.136961, -0.204033, 0.210464, -0.032324, -0.116654, -0.130706, -0.082616, -0.205634, 0.066159, -0.355047, -0.211376, 0.050329, 0.314127, 0.07684, 0.072247, 0.088352, 0.090999, 0.116938, 0.122157, 0.120867, 0.105506, 0.107248, 0.106679, 0.137979, 0.122088, 0.119866, 0.1202, 0.112653]"
CCOC(=O)n1[nH]c(=O)c2c(Br)cccc12,"[-0.37933, 0.128879, -0.296277, 0.663282, -0.541577, -0.11424, -0.345399, 0.531571, -0.52555, -0.179343, 0.129234, -0.087677, -0.161499, -0.031076, -0.179613, 0.175389, 0.125074, 0.119479, 0.121036, 0.076196, 0.071717, 0.324088, 0.127825, 0.116831, 0.130981]"
Oc1cc(Cl)ccc1I,"[-0.467713, 0.319965, -0.271178, 0.180927, -0.130502, -0.191364, -0.070949, -0.102538, -0.067524, 0.383721, 0.157122, 0.13622, 0.123814]"
NCCc1csc(C2C3C=CC(C3)C2C(=O)O)n1,"[-0.702582, 0.08328, -0.20248, 0.223732, -0.291923, 0.02389, 0.187076, -0.068641, 0.003818, -0.14768, -0.13727, 0.020272, -0.197768, -0.163979, 0.676462, -0.564518, -0.550491, -0.393119, 0.284204, 0.28091, 0.056898, 0.035412, 0.097547, 0.093918, 0.165638, 0.092051, 0.076229, 0.113805, 0.116384, 0.078459, 0.090487, 0.093055, 0.107258, 0.419667]"
Cc1nc(C)c(C2CC(O)C(C(=O)O)CN2C)o1,"[-0.43626, 0.455758, -0.516791, 0.160208, -0.366397, 0.053887, 0.074657, -0.249811, 0.251322, -0.540256, -0.220299, 0.663227, -0.573738, -0.549109, -0.035923, -0.186876, -0.233131, -0.221119, 0.146603, 0.148183, 0.151281, 0.135342, 0.11927, 0.119718, 0.052465, 0.101884, 0.107905, 0.04612, 0.397968, 0.107539, 0.382616, 0.072606, 0.091779, 0.108625, 0.100743, 0.080005]"
Sc1nn(-c2ccccc2)c(-c2ccccc2)n1,"[-0.172702, 0.312059, -0.362975, 0.070378, 0.151541, -0.167083, -0.074835, -0.10337, -0.078164, -0.162658, 0.26086, 0.010629, -0.11089, -0.0933, -0.088593, -0.088596, -0.119981, -0.494375, 0.184674, 0.118267, 0.107879, 0.107185, 0.111629, 0.124592, 0.116974, 0.110822, 0.105348, 0.110714, 0.113973]"
O=C(N1C(C#N)c2c(cccc2)-n2nncc2C1)C(C)(C)C,"[-0.511335, 0.457986, -0.201623, 0.062308, 0.258761, -0.414785, -0.022811, 0.111244, -0.14403, -0.065879, -0.08568, -0.112048, 0.063368, -0.125666, -0.207658, -0.122161, 0.078181, -0.080238, 0.165633, -0.38249, -0.38203, -0.374032, 0.123086, 0.13075, 0.119754, 0.115517, 0.124104, 0.155899, 0.115477, 0.098485, 0.124894, 0.109806, 0.12122, 0.124268, 0.103935, 0.126676, 0.112434, 0.114844, 0.113834]"
COc1ccc(C(=O)Nc2nc(O)ns2)cc1,"[-0.134634, -0.204374, 0.2859, -0.208126, -0.082559, -0.101759, 0.539483, -0.49149, -0.397294, 0.349523, -0.534502, 0.621462, -0.494278, -0.567821, 0.135198, -0.046519, -0.234697, 0.102637, 0.101195, 0.11506, 0.135031, 0.115627, 0.325759, 0.427669, 0.118605, 0.124904]"
NCc1nnc(Cn2cc(Cl)c(=O)c(Cl)c2)o1,"[-0.658684, -0.025949, 0.349874, -0.307354, -0.292143, 0.333315, -0.137384, 0.05573, -0.050813, -0.015198, -0.077776, 0.335524, -0.499374, -0.015508, -0.078874, -0.05189, -0.228054, 0.294371, 0.292988, 0.110071, 0.10797, 0.148195, 0.139268, 0.137595, 0.134099]"
CCCCc1c(C(=O)O)sc(=O)n1C(C)(C)C(=O)O,"[-0.328923, -0.074927, -0.121521, -0.19606, 0.202209, -0.303371, 0.680206, -0.519005, -0.528414, 0.032762, 0.420897, -0.457327, -0.184568, 0.21562, -0.407047, -0.399081, 0.622653, -0.538952, -0.541508, 0.097245, 0.102597, 0.104262, 0.070462, 0.070539, 0.078759, 0.078597, 0.099736, 0.088266, 0.407162, 0.117637, 0.137296, 0.139093, 0.136459, 0.140275, 0.123398, 0.434573]"
O=C1OC2=C[C@@](O)(C)[C@H]3[C@](O)(CC2=C1C)[C@H](C)CC3,"[-0.501839, 0.546397, -0.307465, 0.193341, -0.285206, 0.391321, -0.54604, -0.435217, -0.121751, 0.306409, -0.556995, -0.245912, 0.035399, -0.054495, -0.334867, -0.020415, -0.353705, -0.151342, -0.144725, 0.143025, 0.370229, 0.128053, 0.125607, 0.11934, 0.071112, 0.365925, 0.118917, 0.096404, 0.130833, 0.119436, 0.128966, 0.057471, 0.108786, 0.099186, 0.105045, 0.071621, 0.074674, 0.072332, 0.080147]"
Oc1ccccc1C1=NC2(CCNCC2)NC(c2ccccc2O)C1,"[-0.479246, 0.294609, -0.26165, -0.064478, -0.142253, -0.103376, -0.100119, 0.304076, -0.444571, 0.383283, -0.238747, 0.025798, -0.447921, 0.033045, -0.258261, -0.507362, 0.155109, -0.062429, -0.112973, -0.147012, -0.07228, -0.261124, 0.279797, -0.495393, -0.265187, 0.397993, 0.125024, 0.10387, 0.102887, 0.109421, 0.082368, 0.092712, 0.06215, 0.054116, 0.231796, 0.05932, 0.065129, 0.087905, 0.090828, 0.241693, 0.033559, 0.107489, 0.103263, 0.100607, 0.122416, 0.396438, 0.108145, 0.109536]"
Clc1ccc(N/C=C2\C(=O)N(c3ncccn3)CC2)cc1,"[-0.152419, 0.128964, -0.141402, -0.17807, 0.216852, -0.30091, 0.075017, -0.180742, 0.494301, -0.527454, -0.208232, 0.486683, -0.415451, 0.151785, -0.240447, 0.154893, -0.448034, -0.002629, -0.153643, -0.188871, -0.137386, 0.128092, 0.130109, 0.296776, 0.108235, 0.096523, 0.130721, 0.091885, 0.077427, 0.078176, 0.09098, 0.091079, 0.11946, 0.127734]"
O=C1c2ccc(O)cc2OCC1c1ccc(O)cc1,"[-0.480309, 0.431959, -0.216096, -0.023256, -0.291622, 0.375593, -0.490955, -0.353701, 0.287704, -0.239072, 0.04222, -0.16528, 0.053397, -0.118768, -0.260851, 0.325522, -0.512831, -0.219804, -0.110598, 0.117066, 0.13126, 0.41276, 0.158818, 0.072202, 0.086827, 0.109599, 0.108448, 0.125645, 0.405852, 0.130834, 0.107439]"
O=C(O)c1ccccc1Sc1ccccc1CO,"[-0.501235, 0.64028, -0.534051, -0.106718, -0.098814, -0.081809, -0.07818, -0.11623, 0.047452, -0.127321, 0.023285, -0.120722, -0.085724, -0.087496, -0.13432, 0.015371, 0.07933, -0.539026, 0.414745, 0.120722, 0.115188, 0.114303, 0.118221, 0.11073, 0.111285, 0.108498, 0.113371, 0.03343, 0.078649, 0.366787]"
Cc1cn2c(C3NC(N)=Nc4nc5ccccc5n43)c(C)nc2s1,"[-0.358034, 0.064671, -0.127572, -0.009189, -0.113981, 0.285395, -0.488874, 0.612404, -0.692487, -0.606172, 0.474852, -0.524618, 0.158934, -0.163157, -0.120234, -0.108043, -0.184872, 0.094713, -0.223822, 0.222809, -0.374231, -0.480929, 0.208399, 0.016644, 0.132346, 0.130714, 0.140412, 0.146212, 0.057804, 0.321328, 0.343834, 0.349253, 0.121178, 0.099879, 0.101545, 0.1047, 0.119181, 0.131507, 0.137502]"
CCN1CC(CCN(C)C)Oc2ncccc2C1=S,"[-0.352149, 0.025257, -0.016886, -0.125658, 0.195156, -0.227412, -0.018403, -0.144821, -0.22938, -0.225033, -0.298328, 0.373619, -0.408474, 0.116668, -0.168343, -0.029208, -0.115326, 0.241077, -0.516938, 0.106936, 0.120805, 0.116024, 0.073439, 0.078301, 0.089892, 0.115814, 0.052589, 0.08922, 0.089131, 0.052974, 0.067784, 0.073937, 0.09551, 0.096786, 0.097672, 0.099835, 0.074378, 0.09215, 0.125814, 0.11559]"
O=C1N(c2ccccc2)C(=O)C2C3C(=O)N(C)C(C=C3)C12,"[-0.466123, 0.528788, -0.285845, 0.202972, -0.176837, -0.081479, -0.113162, -0.082794, -0.176224, 0.52211, -0.458359, -0.123445, -0.088208, 0.489432, -0.538338, -0.194629, -0.211206, 0.13605, -0.171915, -0.11022, -0.18443, 0.12227, 0.108108, 0.106397, 0.109256, 0.12341, 0.105223, 0.118659, 0.109257, 0.099002, 0.123386, 0.091476, 0.128189, 0.127823, 0.111405]"
CC(O)c1cccc(N2Cc3cnn(CCO)c3C2)n1,"[-0.403441, 0.236252, -0.565066, 0.20077, -0.241476, -0.017547, -0.267447, 0.339935, -0.168268, -0.026859, -0.078437, -0.060813, -0.354222, 0.138458, -0.099608, 0.092494, -0.549755, 0.043291, -0.062207, -0.439796, 0.116814, 0.116617, 0.113804, 0.052686, 0.35863, 0.117989, 0.111392, 0.124915, 0.080351, 0.079278, 0.127649, 0.100348, 0.097448, 0.057065, 0.071024, 0.385613, 0.086471, 0.085648]"
COC(=O)c1nnsc1NS(=O)(=O)c1ccc(Cl)cc1,"[-0.127354, -0.232915, 0.565428, -0.528782, -0.140067, -0.072674, -0.179281, 0.114286, 0.203971, -0.47586, 1.169224, -0.527245, -0.530796, -0.130095, -0.05058, -0.147327, 0.180869, -0.106962, -0.143399, -0.045329, 0.106751, 0.116474, 0.105259, 0.330165, 0.133591, 0.145383, 0.141941, 0.125324]"
CC(C)(C)OC(=O)NC1(c2nc(-c3ccncc3)no2)CC1,"[-0.441855, 0.457177, -0.424755, -0.441086, -0.357278, 0.743981, -0.603123, -0.512175, 0.209316, 0.340674, -0.451734, 0.28839, 0.063648, -0.156114, 0.096557, -0.337207, 0.097745, -0.152312, -0.256666, -0.077786, -0.254494, -0.255376, 0.123037, 0.128865, 0.129635, 0.122562, 0.125409, 0.123581, 0.123157, 0.129219, 0.128542, 0.326544, 0.126678, 0.090765, 0.090635, 0.125366, 0.126063, 0.137629, 0.137418, 0.129369]"
N=c1ccccn1CC(=O)c1ccc(-c2ccccc2)cc1,"[-0.788722, 0.421432, -0.218793, -0.037082, -0.221272, 0.022864, -0.064288, -0.167016, 0.423915, -0.442153, -0.051293, -0.075828, -0.136236, 0.081982, 0.054727, -0.137682, -0.092721, -0.102866, -0.092961, -0.141122, -0.133392, -0.097739, 0.293594, 0.128672, 0.114906, 0.120852, 0.111883, 0.120125, 0.120391, 0.113311, 0.116877, 0.108067, 0.107185, 0.105168, 0.106621, 0.108125, 0.112806, 0.107664]"
Nc1nc2nc3c(c(C4CC=CCC4)c2c(=O)[nH]1)C(=O)CCC3,"[-0.676942, 0.624655, -0.594078, 0.419552, -0.456217, 0.292042, -0.213506, 0.162254, -0.016269, -0.145671, -0.110252, -0.133735, -0.109197, -0.157689, -0.270262, 0.565797, -0.53248, -0.470903, 0.472703, -0.472619, -0.266277, -0.104162, -0.204807, 0.364689, 0.364478, 0.076971, 0.089551, 0.082562, 0.088565, 0.084487, 0.074575, 0.07772, 0.070363, 0.077318, 0.346564, 0.111256, 0.119472, 0.082769, 0.07469, 0.10672, 0.105316]"
O=C(OC)[C@@]1(C)[C@@H]2[C@](C)([C@H]3[C@@]4([C@@H](O)C(=O)[C@@H](C4)CC3)CC2)CCC1,"[-0.526167, 0.566006, -0.245004, -0.128051, 0.035684, -0.375098, -0.052709, 0.140032, -0.38708, -0.072685, 0.076298, 0.067852, -0.521632, 0.418821, -0.468192, -0.089876, -0.208266, -0.13136, -0.157863, -0.163071, -0.162303, -0.182706, -0.116195, -0.176075, 0.101236, 0.102345, 0.109532, 0.114562, 0.117275, 0.116372, 0.062879, 0.112144, 0.103667, 0.106949, 0.047712, 0.052529, 0.379478, 0.088265, 0.090759, 0.090111, 0.080559, 0.07849, 0.080402, 0.071506, 0.08011, 0.074106, 0.082657, 0.076953, 0.073834, 0.072431, 0.064246, 0.074006, 0.078192, 0.076334]"
CCC(CC)C(=O)N1N=C(C(=O)O)C[C@@H](N=C(N)N)[C@H]1NC(C)=O,"[-0.327789, -0.095879, -0.096334, -0.092687, -0.322799, 0.480213, -0.503967, -0.050543, -0.203496, 0.04614, 0.599697, -0.518428, -0.528407, -0.241799, 0.12658, -0.601087, 0.629555, -0.719004, -0.719032, 0.175147, -0.462413, 0.643958, -0.482694, -0.570605, 0.107242, 0.09935, 0.105708, 0.061753, 0.077652, 0.093631, 0.076039, 0.055295, 0.100848, 0.105478, 0.104471, 0.390665, 0.118339, 0.118058, 0.049314, 0.336073, 0.325067, 0.332819, 0.34485, 0.099006, 0.289808, 0.142243, 0.150949, 0.151015]"
N#CCn1c(C2CCCO2)c(C(=O)O)sc1=O,"[-0.440294, 0.310792, -0.046956, -0.103939, 0.137703, 0.167241, -0.192165, -0.157024, 0.065836, -0.300948, -0.288793, 0.664045, -0.512094, -0.537753, 0.006979, 0.434658, -0.467436, 0.135686, 0.142562, 0.064235, 0.106779, 0.094578, 0.091169, 0.08232, 0.058098, 0.064927, 0.419795]"
O=C(O)C(c1cccs1)N1CCN(c2ccccc2)CC1,"[-0.526508, 0.645547, -0.545693, -0.046153, -0.017743, -0.167957, -0.121824, -0.195919, 0.097961, -0.220009, -0.061008, -0.041668, -0.18209, 0.185591, -0.211413, -0.079445, -0.152487, -0.0777, -0.219759, -0.044543, -0.04065, 0.422051, 0.08339, 0.13087, 0.124924, 0.151904, 0.08825, 0.07612, 0.083773, 0.058545, 0.110762, 0.101675, 0.101088, 0.101351, 0.106745, 0.064365, 0.088022, 0.064624, 0.065012]"
CC(CCc1ccco1)NC(=O)c1ccccc1F,"[-0.391761, 0.213032, -0.181027, -0.193424, 0.233193, -0.273818, -0.205963, 0.00316, -0.17174, -0.436902, 0.55349, -0.587955, -0.155371, -0.082935, -0.117388, -0.063185, -0.225255, 0.272848, -0.149112, 0.112955, 0.116791, 0.114669, 0.047908, 0.084777, 0.08896, 0.107014, 0.095697, 0.145823, 0.139048, 0.112825, 0.309276, 0.11654, 0.111444, 0.112216, 0.144173]"
CC(=O)N1c2ccc(N)cc2C(C)(c2ccc(N)cc2)CC1(C)C,"[-0.469714, 0.580441, -0.571169, -0.261306, 0.099179, -0.139145, -0.239036, 0.293755, -0.680972, -0.268864, 0.002037, 0.136702, -0.374361, 0.009199, -0.125569, -0.244851, 0.298835, -0.677323, -0.235087, -0.107443, -0.254362, 0.332363, -0.419811, -0.413482, 0.14997, 0.14714, 0.132713, 0.121384, 0.118388, 0.317162, 0.323306, 0.114446, 0.110826, 0.112813, 0.115975, 0.10316, 0.115949, 0.317916, 0.321034, 0.117386, 0.098828, 0.085416, 0.097782, 0.125083, 0.111959, 0.119603, 0.117442, 0.113939, 0.120365]"
C=C[C@@]12CC(=O)CC[C@H]1[C@H](NC)Cc1ccc(OC)c(OC)c12,"[-0.313017, -0.059407, 0.119776, -0.33101, 0.527173, -0.524069, -0.251432, -0.134928, -0.073182, 0.130406, -0.407496, -0.179415, -0.230395, 0.058086, -0.149752, -0.231093, 0.142549, -0.184541, -0.131337, 0.099709, -0.192385, -0.136309, -0.090024, 0.126127, 0.134501, 0.088621, 0.125288, 0.123796, 0.105395, 0.108514, 0.071083, 0.070674, 0.072497, 0.051627, 0.242233, 0.094313, 0.064776, 0.091991, 0.087547, 0.08632, 0.105896, 0.117171, 0.097521, 0.095784, 0.108554, 0.095459, 0.090303, 0.086103]"
CC(=O)OC(C)(C)c1ncc2n1CCN(Cc1ccccc1)C2,"[-0.498763, 0.698891, -0.543162, -0.350536, 0.35279, -0.422984, -0.434517, 0.17355, -0.430959, -0.123802, 0.077158, -0.041545, -0.043438, -0.062243, -0.189701, -0.073907, 0.085035, -0.141108, -0.094083, -0.106489, -0.093058, -0.158521, -0.072553, 0.159133, 0.150052, 0.156223, 0.130719, 0.129349, 0.130665, 0.132452, 0.137259, 0.124227, 0.12243, 0.084942, 0.080721, 0.060939, 0.089852, 0.056703, 0.081707, 0.104852, 0.103244, 0.10043, 0.101626, 0.105498, 0.063954, 0.086969]"
[S+]1(=O)(O)N(Cc2ccc(C)cc2)CCOCC1,"[1.203722, -0.48164, -0.573488, -0.266911, -0.060376, 0.055497, -0.130932, -0.150101, 0.169212, -0.37774, -0.151749, -0.138576, -0.080184, 0.025549, -0.278328, 0.080027, -0.359779, 0.493396, 0.092282, 0.114992, 0.111028, 0.116604, 0.12222, 0.126438, 0.123042, 0.116725, 0.109694, 0.098489, 0.122391, 0.086928, 0.088014, 0.110535, 0.081786, 0.199645, 0.201592]"
O=C(O)Cc1csc(C2(c3cccc4ccccc34)CC2)n1,"[-0.549942, 0.71398, -0.562276, -0.325537, 0.237166, -0.280083, 0.047928, 0.157793, 0.058113, 0.010912, -0.140666, -0.094956, -0.148564, 0.070535, -0.144354, -0.100607, -0.09277, -0.132843, 0.024609, -0.239557, -0.226211, -0.391506, 0.420074, 0.143519, 0.150062, 0.16655, 0.106857, 0.106745, 0.109458, 0.106782, 0.105389, 0.103221, 0.101003, 0.119648, 0.125407, 0.126105, 0.118017]"
O=C(NN1CC(CCCOC)=CCC1)c1ccccc1,"[-0.542604, 0.511461, -0.357404, -0.060216, -0.09527, 0.070293, -0.160361, -0.167901, 0.063464, -0.272004, -0.132769, -0.185924, -0.134818, -0.055094, -0.043161, -0.104241, -0.092724, -0.093272, -0.092377, -0.120262, 0.285106, 0.078761, 0.078106, 0.079053, 0.0806, 0.07506, 0.081126, 0.042909, 0.060858, 0.096985, 0.07687, 0.079019, 0.101325, 0.075755, 0.085211, 0.074814, 0.068054, 0.111819, 0.108553, 0.107307, 0.108475, 0.109422]"
COc1ccc(C2Oc3ccccc3N2C(C)=O)cc1,"[-0.134099, -0.21692, 0.266949, -0.216798, -0.098344, -0.033973, 0.265489, -0.263718, 0.190634, -0.208105, -0.101283, -0.121278, -0.178012, 0.088002, -0.241004, 0.597651, -0.469992, -0.554998, -0.093312, -0.244237, 0.096751, 0.10936, 0.096921, 0.129547, 0.104333, 0.067889, 0.137337, 0.105336, 0.105905, 0.114868, 0.154129, 0.153671, 0.151496, 0.117459, 0.122348]"
O=C(N(C)C)C1C2c3c(cccc3)C(c3c2cccc3)C1C(=O)N(C)C,"[-0.555155, 0.47679, -0.082855, -0.227642, -0.221461, -0.13299, -0.061454, 0.041212, 0.038883, -0.142071, -0.103861, -0.107156, -0.143826, -0.059814, 0.040789, 0.039145, -0.140568, -0.104077, -0.108848, -0.146508, -0.135159, 0.467594, -0.565627, -0.066002, -0.220796, -0.230049, 0.10236, 0.103763, 0.116201, 0.116018, 0.101121, 0.097758, 0.089841, 0.079878, 0.105778, 0.098698, 0.102083, 0.107706, 0.078371, 0.106575, 0.100608, 0.102349, 0.10812, 0.088619, 0.09836, 0.103151, 0.117501, 0.093692, 0.117799, 0.115153]"
Cc1nn2c(nc1=O)-c1ccccc1NC2CC(C)C,"[-0.386047, 0.15397, -0.207534, -0.006324, 0.320726, -0.497322, 0.481439, -0.540631, -0.11182, -0.071253, -0.123765, -0.059865, -0.19411, 0.222861, -0.455936, 0.237598, -0.23656, 0.128132, -0.36009, -0.364373, 0.128366, 0.138341, 0.137683, 0.112438, 0.112102, 0.109565, 0.12598, 0.294595, 0.050401, 0.103219, 0.093661, 0.042049, 0.102185, 0.104212, 0.104511, 0.100322, 0.10411, 0.107166]"
O=C1OC(N2CCc3ccccc3C2)c2ccccc21,"[-0.512772, 0.57842, -0.322688, 0.231787, -0.241774, -0.027927, -0.18296, 0.062636, -0.152399, -0.106891, -0.109224, -0.149351, 0.041354, -0.06025, 0.014315, -0.12078, -0.063736, -0.098442, -0.065095, -0.105597, 0.050995, 0.087773, 0.051917, 0.09314, 0.09429, 0.106027, 0.102596, 0.101735, 0.105129, 0.060728, 0.075361, 0.113925, 0.112068, 0.113731, 0.121959]"
CCN(CC)c1cc(N2CC(N3CCCCC3C)C2)nc(N)n1,"[-0.353847, 0.030904, -0.14938, 0.032763, -0.355902, 0.394874, -0.488453, 0.402329, -0.180545, -0.078067, 0.084465, -0.259293, -0.015588, -0.139363, -0.113949, -0.171739, 0.173373, -0.397423, -0.08232, -0.605743, 0.613361, -0.697625, -0.591703, 0.111606, 0.101689, 0.108379, 0.063958, 0.066923, 0.066691, 0.071225, 0.109498, 0.107391, 0.110753, 0.129437, 0.075862, 0.082065, 0.034371, 0.038012, 0.057611, 0.066936, 0.073662, 0.066761, 0.066694, 0.072272, 0.06915, 0.038865, 0.104158, 0.111727, 0.107516, 0.079468, 0.081913, 0.332991, 0.341291]"
NC(C(=O)O)c1c2ccccc2cc2ccccc12,"[-0.692439, 0.042298, 0.649278, -0.530481, -0.541324, -0.049791, 0.032766, -0.149348, -0.087262, -0.101946, -0.141265, 0.068634, -0.187734, 0.070767, -0.140663, -0.102052, -0.087535, -0.145594, 0.030074, 0.30024, 0.287612, 0.087652, 0.422213, 0.100576, 0.107735, 0.107153, 0.110401, 0.116233, 0.11001, 0.107744, 0.107653, 0.098394]"
S1C(NC(C)(C)C)=NN=C(c2c(C)n(CCOC)c(C)c2)C1,"[-0.081676, 0.305954, -0.454316, 0.397323, -0.411794, -0.417497, -0.413906, -0.335632, -0.248226, 0.227284, -0.132118, 0.127559, -0.38108, -0.057164, -0.072018, 0.028771, -0.252536, -0.137271, 0.159067, -0.381227, -0.316191, -0.205675, 0.284256, 0.124349, 0.121351, 0.118728, 0.10635, 0.121865, 0.123666, 0.110015, 0.114497, 0.119539, 0.123894, 0.13305, 0.119516, 0.094317, 0.086548, 0.059579, 0.070856, 0.082806, 0.080691, 0.102575, 0.113287, 0.115361, 0.139379, 0.136002, 0.136106, 0.113788]"
Cc1oc(Br)cc1C1CCN(C)CC1N,"[-0.396175, 0.227491, -0.201317, 0.188233, -0.086708, -0.295895, -0.070232, -0.020215, -0.181126, -0.029835, -0.184124, -0.230199, -0.095924, 0.174966, -0.713117, 0.144011, 0.128075, 0.130311, 0.153672, 0.071078, 0.080823, 0.087602, 0.049972, 0.076249, 0.095752, 0.100741, 0.073138, 0.064098, 0.05006, 0.049608, 0.274537, 0.28445]"
CC(C)C(=O)NC(NCc1cccnc1)C(Cl)(Cl)Cl,"[-0.347883, 0.001135, -0.349316, 0.551245, -0.540056, -0.479287, 0.195412, -0.431263, -0.023052, 0.042316, -0.101269, -0.145524, 0.082083, -0.345534, 0.049865, 0.237009, -0.099542, -0.116206, -0.124138, 0.113952, 0.114824, 0.102589, 0.073968, 0.108375, 0.110654, 0.107394, 0.297275, 0.101421, 0.270853, 0.050363, 0.083217, 0.118181, 0.119527, 0.083828, 0.087582]"
Cc1ccc(CNc2nc(-c3ccco3)nn2S(C)(=O)=O)cc1,"[-0.379015, 0.154749, -0.15973, -0.144516, 0.058797, 0.002717, -0.404665, 0.469648, -0.525291, 0.272058, 0.133292, -0.201263, -0.199962, 0.035637, -0.13732, -0.354985, -0.187458, 1.24986, -0.528076, -0.544696, -0.582702, -0.136418, -0.156775, 0.118453, 0.118556, 0.119902, 0.109119, 0.107572, 0.072845, 0.082987, 0.292317, 0.153677, 0.145902, 0.120243, 0.197048, 0.208111, 0.200084, 0.111599, 0.107703]"
S1(=O)(=O)N(/N=C/C=C/C=C/C/C=C/CCC)CCC1,"[1.153052, -0.574418, -0.577354, -0.180586, -0.208464, 0.07054, -0.166002, -0.065765, -0.136997, -0.068654, -0.125192, -0.129257, -0.116911, -0.127306, -0.068519, -0.329803, -0.044592, -0.130508, -0.299371, 0.092826, 0.113719, 0.099107, 0.10676, 0.095013, 0.089957, 0.087702, 0.094898, 0.094163, 0.075848, 0.073336, 0.063499, 0.06122, 0.096278, 0.09799, 0.098493, 0.07735, 0.106752, 0.093041, 0.104834, 0.147637, 0.155683]"
O=C(NCC(CO)Cc1cccs1)c1c(O)cccc1O,"[-0.560852, 0.582063, -0.415625, -0.003775, -0.015658, 0.087916, -0.555337, -0.190498, 0.049091, -0.195173, -0.11801, -0.210642, 0.03169, -0.292681, 0.333315, -0.48614, -0.30269, -0.027544, -0.303636, 0.327736, -0.48135, 0.297626, 0.085936, 0.065041, 0.064268, 0.048725, 0.043411, 0.371827, 0.096069, 0.102935, 0.126547, 0.122339, 0.147886, 0.405669, 0.128669, 0.109052, 0.128305, 0.403496]"
O=C(NCc1cn2c(n1)SCC2)C1N=c2ccc(F)cc2=N1,"[-0.537755, 0.524413, -0.399907, -0.01177, 0.133298, -0.189552, -0.015039, 0.221, -0.488078, -0.07398, -0.141423, 0.002382, 0.112974, -0.392253, 0.20227, -0.104172, -0.170715, 0.327986, -0.146509, -0.309062, 0.23041, -0.394698, 0.305085, 0.104399, 0.08835, 0.142934, 0.115302, 0.11414, 0.088263, 0.09146, 0.121645, 0.131951, 0.150325, 0.166323]"
O=C(NCCc1ccccc1)CCC1C2(C)OOC1(C)OO2,"[-0.586393, 0.577227, -0.44342, 0.035279, -0.197597, 0.107584, -0.161575, -0.091907, -0.112079, -0.094301, -0.159354, -0.25498, -0.108962, -0.224786, 0.409042, -0.429415, -0.217276, -0.216481, 0.412442, -0.434174, -0.206652, -0.201775, 0.306354, 0.063207, 0.058025, 0.094914, 0.095589, 0.109057, 0.101898, 0.104345, 0.104343, 0.106166, 0.117918, 0.101406, 0.089428, 0.088918, 0.124029, 0.15648, 0.153613, 0.156463, 0.155085, 0.156733, 0.15558]"
CC(C)(C)OC(=O)N1CCC(c2cc(=O)n3c(n2)CCCCC3)C1,"[-0.439532, 0.449192, -0.437181, -0.420923, -0.359896, 0.663654, -0.589799, -0.232047, -0.019025, -0.167682, -0.044902, 0.297694, -0.394055, 0.514871, -0.569644, -0.151509, 0.388812, -0.514415, -0.216368, -0.118708, -0.133666, -0.151221, -0.016227, -0.03609, 0.12711, 0.120617, 0.124118, 0.12201, 0.125944, 0.12709, 0.120776, 0.120732, 0.119929, 0.063986, 0.087678, 0.087292, 0.087862, 0.079468, 0.149965, 0.110415, 0.110467, 0.083032, 0.074764, 0.071771, 0.070208, 0.08892, 0.082497, 0.08112, 0.097328, 0.095283, 0.068284]"
Cc1cc(C)c(-c2onc(C)c2CC(=O)O)c(C)c1,"[-0.379451, 0.184564, -0.253868, 0.153361, -0.381738, -0.133174, 0.181178, -0.08662, -0.332007, 0.2318, -0.383936, -0.110179, -0.279979, 0.709644, -0.565957, -0.565261, 0.150796, -0.382005, -0.252722, 0.122147, 0.122622, 0.121278, 0.119652, 0.12332, 0.115712, 0.123502, 0.141807, 0.141198, 0.143722, 0.143958, 0.150106, 0.434687, 0.124606, 0.126991, 0.121214, 0.119032]"
N=C(N)[C@H]1CCCC[C@H]1Cn1ncc2c1CC[C@H](N)C2,"[-0.713569, 0.522073, -0.722107, -0.101053, -0.145403, -0.117763, -0.122958, -0.148557, 0.009622, -0.083105, 0.117378, -0.348483, -0.089251, -0.067159, 0.056409, -0.16329, -0.188527, 0.212371, -0.731203, -0.182558, 0.293265, 0.334497, 0.314683, 0.074923, 0.063877, 0.07993, 0.060156, 0.065169, 0.065097, 0.065162, 0.067101, 0.075539, 0.04969, 0.077341, 0.094633, 0.11936, 0.081073, 0.089921, 0.077891, 0.080677, 0.041301, 0.285296, 0.279865, 0.08618, 0.084507]"
O=C(O)c1cnoc1C1CCCN(C(=O)OCc2ccccc2)C1,"[-0.564644, 0.682516, -0.540775, -0.251378, 0.037947, -0.216907, -0.057985, 0.250787, -0.065685, -0.141992, -0.140186, -0.020599, -0.22516, 0.649369, -0.592997, -0.309309, 0.035854, 0.056125, -0.140497, -0.098709, -0.102634, -0.092588, -0.137165, -0.037167, 0.42527, 0.149911, 0.096496, 0.083465, 0.085399, 0.082148, 0.088407, 0.071111, 0.092306, 0.08145, 0.084336, 0.106192, 0.103126, 0.101235, 0.103353, 0.114044, 0.081075, 0.074458]"
COc1csc(C(=O)N2CC(=O)N(C(C)C)C(C)(C)C2)c1,"[-0.125925, -0.202475, 0.256334, -0.368058, 0.102289, -0.088142, 0.48962, -0.541497, -0.147218, -0.146207, 0.493434, -0.582957, -0.257471, 0.229339, -0.387413, -0.39163, 0.298482, -0.406498, -0.417529, -0.118676, -0.242774, 0.098754, 0.110321, 0.097281, 0.167572, 0.116613, 0.13103, 0.064645, 0.114729, 0.114761, 0.106331, 0.1178, 0.122139, 0.106151, 0.130948, 0.123229, 0.12042, 0.125921, 0.124146, 0.118628, 0.094046, 0.092472, 0.157034]"
CC(C)(C)CNc1nc(C#N)ncc1C#CCN1Cc2ccccc2C1,"[-0.383121, 0.240805, -0.387062, -0.387143, -0.031581, -0.324461, 0.382793, -0.45378, 0.369997, 0.242407, -0.388067, -0.415956, 0.113135, -0.028886, -0.148635, -0.060557, -0.0005, -0.207066, -0.069316, 0.034615, -0.140305, -0.105152, -0.106437, -0.148054, 0.041741, -0.076064, 0.113201, 0.110269, 0.112188, 0.100836, 0.117182, 0.114847, 0.098249, 0.115205, 0.119357, 0.07362, 0.081728, 0.260019, 0.11144, 0.102337, 0.077378, 0.079633, 0.061176, 0.101439, 0.104107, 0.102338, 0.113425, 0.079065, 0.087611]"
CC(C)C(C)(CNC(=O)c1cscn1)NC(=O)c1cscn1,"[-0.362459, 0.050975, -0.357509, 0.261362, -0.41564, -0.053444, -0.365901, 0.495819, -0.571211, 0.072301, -0.20744, 0.11328, 0.015862, -0.318345, -0.450626, 0.512926, -0.552062, 0.066215, -0.212058, 0.114127, 0.013353, -0.31473, 0.109148, 0.102344, 0.111015, 0.060387, 0.108599, 0.10257, 0.109303, 0.115712, 0.128024, 0.131484, 0.086465, 0.093607, 0.281094, 0.177352, 0.143573, 0.277947, 0.181174, 0.145407]"
FC(F)(F)C1(O)N(C(C)(C)C)C(=O)c2c1cccc2,"[-0.228041, 0.69277, -0.239326, -0.220569, 0.236013, -0.528332, -0.326787, 0.38729, -0.423049, -0.418776, -0.416832, 0.495999, -0.500338, -0.074579, -0.039381, -0.100329, -0.076622, -0.089177, -0.07898, 0.402148, 0.120764, 0.116888, 0.126979, 0.118698, 0.124075, 0.118362, 0.123672, 0.123982, 0.110889, 0.121627, 0.112334, 0.111465, 0.117164]"
Cc1nnc(C(C)N2CCC(c3ccnn3CCO)CC2)o1,"[-0.43681, 0.433509, -0.333278, -0.319526, 0.323457, 0.07096, -0.386954, -0.241926, -0.028365, -0.173921, -0.020572, 0.086835, -0.307175, -0.006141, -0.355002, 0.115255, -0.102945, 0.096158, -0.532358, -0.167534, -0.015019, -0.22728, 0.159939, 0.155995, 0.155205, 0.090132, 0.128496, 0.11961, 0.120092, 0.075443, 0.056519, 0.086256, 0.07984, 0.059719, 0.143459, 0.117167, 0.099427, 0.103816, 0.058134, 0.077235, 0.350035, 0.085964, 0.087117, 0.052751, 0.066282]"
S1C(N2CCOCC2)=NC(=O)C1=C1CCCCC1,"[-0.101534, 0.320404, -0.104728, -0.070496, 0.044402, -0.300011, 0.043127, -0.058093, -0.552032, 0.559252, -0.509678, -0.193226, 0.162862, -0.173736, -0.110437, -0.126784, -0.12215, -0.174405, 0.09439, 0.084962, 0.054287, 0.088794, 0.061756, 0.077131, 0.112441, 0.085076, 0.100369, 0.088855, 0.072526, 0.069729, 0.066197, 0.063072, 0.076014, 0.067902, 0.102871, 0.100888]"
COC(=O)c1cn(C(=O)Cc2ccccc2)nc1N,"[-0.127723, -0.256441, 0.597302, -0.530755, -0.276162, -0.022053, 0.046325, 0.537378, -0.448707, -0.323523, 0.124745, -0.15038, -0.090107, -0.104588, -0.08958, -0.155388, -0.427018, 0.404409, -0.643577, 0.111206, 0.102824, 0.102412, 0.136476, 0.135014, 0.135921, 0.109501, 0.101167, 0.102343, 0.10341, 0.113301, 0.349077, 0.333191]"
Cc1c(I)ccc(F)c1C(=O)O,"[-0.380117, 0.166383, -0.023902, -0.087234, -0.070621, -0.217349, 0.29754, -0.143114, -0.234057, 0.683294, -0.548448, -0.538655, 0.12899, 0.130863, 0.129013, 0.124119, 0.150896, 0.4324]"
CC(=O)Oc1cn2ccccc2c1-c1ccccc1,"[-0.500951, 0.69314, -0.523122, -0.26094, 0.177356, -0.252705, 0.094391, -0.015522, -0.176142, -0.09929, -0.164562, 0.10431, -0.19876, 0.105618, -0.149365, -0.100615, -0.116138, -0.099446, -0.145027, 0.153878, 0.161985, 0.166943, 0.150432, 0.118005, 0.122606, 0.10892, 0.124444, 0.105946, 0.103027, 0.100694, 0.10203, 0.108857]"
CCN(CC)C(=O)[C@H]1CCCN1C(=O)C=Cc1cccnc1,"[-0.353746, 0.029416, -0.158667, 0.017211, -0.35456, 0.436437, -0.55215, 0.026614, -0.160669, -0.127, -0.01569, -0.197052, 0.511782, -0.573578, -0.235143, -0.056073, 0.046597, -0.07644, -0.143881, 0.091258, -0.344003, 0.050282, 0.113063, 0.11107, 0.100526, 0.0718, 0.069765, 0.06986, 0.075961, 0.109498, 0.106249, 0.113115, 0.070578, 0.087695, 0.087824, 0.080929, 0.082438, 0.067952, 0.066603, 0.121179, 0.11479, 0.115286, 0.121495, 0.086228, 0.095148]"
O(c1c(OC)cc(C#CCC[N+](C)(C)C)cc1OC)C,"[-0.213874, 0.012321, 0.184217, -0.192711, -0.131206, -0.27709, 0.158249, -0.122316, -0.10856, -0.101028, -0.067294, 0.248484, -0.269048, -0.267361, -0.268125, -0.28038, 0.183601, -0.193422, -0.12743, -0.143028, 0.102306, 0.104018, 0.09296, 0.13787, 0.113896, 0.114163, 0.113199, 0.113467, 0.149953, 0.149936, 0.148161, 0.145312, 0.15125, 0.150268, 0.144633, 0.15172, 0.151216, 0.135766, 0.102017, 0.088912, 0.104376, 0.098659, 0.09884, 0.113105]"
CCC(N)c1ccc2c(c1)C(NC(C)=O)CC1(CCCC1)O2,"[-0.31685, -0.122977, 0.174358, -0.717558, 0.005595, -0.127145, -0.209004, 0.220324, -0.08599, -0.176164, 0.161527, -0.46328, 0.63041, -0.483441, -0.586717, -0.297951, 0.321392, -0.220197, -0.113511, -0.116296, -0.209263, -0.29741, 0.092609, 0.096778, 0.095377, 0.070612, 0.074194, 0.045698, 0.284086, 0.290703, 0.098008, 0.124855, 0.102164, 0.065412, 0.303428, 0.145007, 0.147271, 0.145055, 0.101591, 0.110699, 0.094738, 0.090812, 0.069498, 0.069292, 0.068126, 0.065429, 0.085645, 0.093061]"
ClC1=C(Cl)C(CC(=O)c2cnccc2)OC1O,"[-0.038875, -0.054658, -0.012716, -0.022157, 0.190528, -0.317093, 0.459655, -0.461401, -0.096155, 0.090942, -0.335579, 0.111822, -0.138091, -0.056876, -0.342755, 0.376632, -0.579002, 0.075332, 0.137995, 0.120657, 0.099853, 0.089257, 0.123108, 0.114336, 0.058048, 0.407192]"
N=C1[C@H](c2cccc(F)c2)N=C(C2CC2)N1C1CC1,"[-0.701392, 0.382972, 0.022443, 0.108264, -0.16365, -0.057624, -0.245208, 0.310911, -0.168138, -0.295538, -0.500817, 0.345608, -0.094264, -0.20701, -0.205866, -0.182907, 0.106827, -0.264086, -0.239013, 0.308447, 0.102082, 0.110409, 0.111068, 0.139211, 0.14267, 0.099188, 0.118441, 0.117148, 0.120389, 0.117142, 0.068599, 0.118994, 0.126181, 0.122455, 0.126067]"
CC(SC1=CC(=O)c2c(O)ccc(O)c2C1=O)C(=O)O,"[-0.365566, -0.085783, -0.111863, 0.009924, -0.157894, 0.448161, -0.482302, -0.191975, 0.336494, -0.474597, -0.153877, -0.150159, 0.335404, -0.474104, -0.188569, 0.40496, -0.460551, 0.664744, -0.560162, -0.534087, 0.117688, 0.141797, 0.132717, 0.128881, 0.15105, 0.393665, 0.153048, 0.152761, 0.391305, 0.428888]"
C#CC1(NS(=O)(=O)c2ccccc2)CCCCC1,"[-0.340949, -0.018893, 0.314465, -0.605748, 1.171859, -0.573544, -0.589091, -0.106879, -0.076434, -0.091371, -0.068546, -0.092402, -0.075804, -0.192639, -0.114308, -0.127872, -0.115496, -0.219134, 0.241193, 0.314961, 0.121423, 0.113905, 0.109419, 0.114845, 0.116284, 0.090191, 0.092973, 0.073229, 0.067376, 0.067141, 0.067673, 0.067326, 0.072233, 0.091614, 0.101002]"
O=C1N(CC(=O)N)CC(O)=C1C1=CC(=O)N(CC(=O)N)C1,"[-0.522706, 0.472382, -0.174462, -0.159968, 0.618915, -0.595155, -0.690307, -0.154029, 0.338855, -0.418259, -0.263504, 0.159082, -0.325363, 0.497578, -0.566854, -0.15838, -0.153351, 0.619122, -0.596768, -0.698234, -0.09242, 0.112698, 0.12077, 0.348847, 0.334429, 0.122433, 0.126381, 0.418196, 0.153803, 0.107167, 0.117971, 0.334142, 0.34635, 0.107856, 0.11278]"
CC(Nc1ncccc1Br)C1CCCO1,"[-0.391604, 0.133874, -0.446142, 0.33328, -0.403382, 0.102692, -0.171361, -0.074327, -0.025894, -0.091423, 0.159326, -0.183942, -0.150176, 0.072576, -0.330446, 0.110167, 0.114206, 0.117655, 0.053828, 0.273353, 0.089809, 0.122996, 0.124595, 0.046943, 0.084552, 0.082362, 0.07847, 0.075547, 0.061653, 0.03081]"
Cc1c(N2CCNCC2)cc(Cl)c2c1N(C)CC(C)O2,"[-0.351094, 0.004621, 0.11206, -0.185298, -0.052773, -0.006126, -0.431105, -0.014845, -0.054253, -0.26758, 0.056599, -0.118825, 0.099682, 0.020173, -0.139618, -0.22872, -0.11839, 0.222907, -0.396118, -0.252513, 0.112971, 0.109488, 0.107664, 0.050735, 0.07894, 0.069889, 0.059584, 0.232773, 0.059753, 0.068366, 0.077216, 0.059898, 0.12208, 0.081667, 0.110966, 0.103424, 0.087833, 0.101417, 0.040546, 0.12447, 0.121733, 0.119805]"
O=C(OCC)C1=NOC(c2ccc(-c3occc3)cc2)C1,"[-0.515318, 0.549105, -0.280721, 0.122398, -0.366448, 0.05072, -0.151074, -0.136617, 0.160136, 0.028184, -0.138573, -0.118775, 0.019295, 0.166635, -0.15324, 0.028922, -0.2009, -0.238086, -0.119278, -0.131642, -0.242042, 0.068559, 0.068679, 0.118623, 0.117901, 0.117545, 0.07257, 0.110476, 0.110776, 0.113569, 0.143063, 0.147417, 0.113632, 0.114016, 0.127093, 0.123402]"
[O-][N+](=O)O[C@@H]1[C@H](n2c(=O)nc(N)cc2)O[C@H](CO)[C@H]1O,"[-0.336052, 0.714681, -0.34691, -0.242895, 0.051778, 0.234711, -0.201107, 0.644456, -0.5919, -0.614038, 0.529445, -0.649639, -0.365329, 0.118847, -0.325884, 0.095756, 0.048895, -0.550266, 0.15304, -0.552548, 0.11186, 0.080026, 0.356396, 0.351138, 0.153032, 0.10041, 0.056506, 0.065246, 0.071066, 0.386653, 0.068505, 0.384122]"
CCC(=O)Nc1nc(C)cc2c1c(=O)oc1ccccc21,"[-0.31598, -0.218325, 0.612497, -0.525978, -0.446414, 0.419873, -0.436088, 0.362201, -0.410449, -0.295156, 0.144349, -0.279309, 0.586153, -0.515297, -0.251415, 0.249302, -0.207325, -0.05287, -0.119455, -0.100598, -0.068122, 0.105239, 0.104563, 0.104488, 0.112713, 0.113039, 0.310554, 0.135774, 0.134776, 0.136166, 0.132808, 0.142421, 0.110108, 0.110634, 0.115125]"
COc1ccc(OC)c(S(=O)(=O)Nc2cncs2)c1,"[-0.138729, -0.210694, 0.239013, -0.177746, -0.19969, 0.246958, -0.194683, -0.131131, -0.203942, 1.196963, -0.563715, -0.553455, -0.519581, 0.168484, -0.124903, -0.295668, -0.007863, 0.012477, -0.177767, 0.097508, 0.096885, 0.113764, 0.128899, 0.129825, 0.1174, 0.098768, 0.100832, 0.342698, 0.133162, 0.137723, 0.138208]"
N(NC)=Cc1c2c(c(C=NNC)c3c1cccc3)cccc2,"[-0.187608, -0.208506, -0.207409, -0.000576, -0.02184, 0.025967, 0.029103, -0.02031, -0.00219, -0.18958, -0.215537, -0.204719, 0.032537, 0.031726, -0.134231, -0.099714, -0.093664, -0.135951, -0.139709, -0.094061, -0.096746, -0.135763, 0.239577, 0.100387, 0.109608, 0.087863, 0.081495, 0.081792, 0.248683, 0.086056, 0.09902, 0.110918, 0.100978, 0.107634, 0.105372, 0.100492, 0.099486, 0.10533, 0.106298, 0.097791]"
CC(C)C1(O)CCC2C(=CCC3C2CCCC3(C)C(=O)O)C1O,"[-0.359313, 0.042722, -0.356991, 0.238183, -0.566417, -0.226956, -0.14257, -0.029398, -0.014967, -0.153532, -0.132769, -0.0416, -0.022954, -0.15222, -0.11425, -0.161461, 0.028128, -0.37179, 0.643846, -0.563122, -0.550679, 0.146358, -0.531491, 0.103012, 0.105933, 0.098025, 0.04724, 0.109159, 0.095742, 0.094359, 0.369575, 0.090479, 0.079807, 0.08401, 0.059017, 0.069782, 0.096038, 0.075018, 0.08259, 0.064327, 0.050132, 0.068425, 0.067272, 0.065137, 0.072366, 0.075909, 0.08265, 0.118359, 0.112697, 0.117095, 0.42291, 0.061609, 0.35457]"
CCn1c(Br)nc2c1c(=O)n(C)c(=O)n2CC,"[-0.352855, 0.022146, -0.003224, 0.265954, -0.028444, -0.479788, 0.271063, -0.168344, 0.472984, -0.532317, -0.19631, -0.197471, 0.569759, -0.563595, -0.178813, 0.046483, -0.352722, 0.118784, 0.125808, 0.104996, 0.102994, 0.077592, 0.114261, 0.117173, 0.12567, 0.083722, 0.088022, 0.114519, 0.112087, 0.119868]"
Cc1sc2nc(NCCO)n(C3CCCC3)c(=O)c2c1C,"[-0.349929, 0.008007, -0.024468, 0.191428, -0.504147, 0.482178, -0.416317, -0.019452, 0.096723, -0.559363, -0.240816, 0.151606, -0.176234, -0.12024, -0.114192, -0.183722, 0.492353, -0.503456, -0.246932, 0.08202, -0.350136, 0.123002, 0.122511, 0.127275, 0.285987, 0.069011, 0.083087, 0.066405, 0.04555, 0.382753, 0.050331, 0.08841, 0.072611, 0.061971, 0.074568, 0.072421, 0.063095, 0.088728, 0.07206, 0.121523, 0.112278, 0.12151]"
O1c2c(cc3c(c2)C2C4([N+](O)(CC3)CCC4)C=C(OC)C2O)OC1,"[-0.246383, 0.162837, 0.16188, -0.248793, 0.03486, 0.019219, -0.240416, -0.121064, 0.20112, 0.260361, -0.403183, -0.085052, -0.178718, -0.101989, -0.133918, -0.209388, -0.376696, 0.197742, -0.175424, -0.128996, 0.168509, -0.533557, -0.247307, 0.226329, 0.140866, 0.137202, 0.100186, 0.399999, 0.122393, 0.117962, 0.106875, 0.122291, 0.123332, 0.128368, 0.101266, 0.109021, 0.092847, 0.121522, 0.140899, 0.118472, 0.106889, 0.10815, 0.058137, 0.383484, 0.075096, 0.082776]"
S1(=O)OCC(C(=O)OCC)(C(=O)OCC)CO1,"[0.820947, -0.515892, -0.350253, 0.055745, -0.188343, 0.577597, -0.497447, -0.281346, 0.121339, -0.363, 0.57242, -0.514259, -0.269309, 0.12386, -0.365948, 0.066766, -0.344714, 0.076912, 0.096913, 0.072218, 0.07262, 0.119148, 0.116332, 0.116549, 0.068753, 0.070478, 0.117604, 0.117334, 0.120016, 0.104515, 0.082446]"
Cc1c(C2NCCN(C)C2=O)c2ccccc2n1C,"[-0.380086, 0.1578, -0.162696, 0.041614, -0.448289, -0.012182, -0.065002, -0.099636, -0.219544, 0.446879, -0.586677, -0.0227, -0.13437, -0.135367, -0.114018, -0.198401, 0.098736, -0.028352, -0.214507, 0.12679, 0.134181, 0.126342, 0.085036, 0.243916, 0.08156, 0.07315, 0.064406, 0.077925, 0.101193, 0.100182, 0.123025, 0.090741, 0.09768, 0.099271, 0.111089, 0.124896, 0.109197, 0.106217]"
O=c1ccn2c(SCc3ccc(Br)cc3)nnc2[nH]1,"[-0.548138, 0.58115, -0.306781, 0.108001, -0.10427, 0.179557, -0.069797, -0.167323, 0.102172, -0.119061, -0.13408, 0.11472, -0.135508, -0.132729, -0.120706, -0.268132, -0.369123, 0.416348, -0.414656, 0.166258, 0.130495, 0.122112, 0.121606, 0.119414, 0.127041, 0.125853, 0.11986, 0.355714]"
CN1CCN(C2c3ccccc3Sc3ccccc3C2O)CC1,"[-0.225383, -0.188418, -0.046018, -0.052106, -0.217885, 0.005666, 0.016253, -0.119388, -0.105891, -0.08789, -0.138827, 0.018527, -0.096088, 0.030344, -0.1296, -0.086911, -0.085638, -0.124967, 0.000169, 0.168652, -0.548906, -0.046642, -0.043404, 0.096168, 0.093026, 0.068203, 0.061192, 0.082816, 0.062141, 0.046051, 0.059961, 0.110514, 0.106886, 0.110014, 0.112375, 0.115772, 0.108814, 0.107271, 0.11136, 0.058665, 0.352691, 0.055806, 0.08138, 0.057889, 0.045356]"
O=C(C1CCOC1)N1CCCn2cnc(COCc3ccco3)c2C1,"[-0.559351, 0.473398, -0.10888, -0.177192, 0.074032, -0.312733, 0.048112, -0.17754, -0.028313, -0.180959, -0.024216, -0.027225, 0.072268, -0.459366, 0.079343, 0.028019, -0.267669, -0.020225, 0.172009, -0.243699, -0.205255, 0.02551, -0.161465, 0.021862, -0.05799, 0.077053, 0.085934, 0.090624, 0.045734, 0.062221, 0.067578, 0.058065, 0.081101, 0.084238, 0.092206, 0.086924, 0.087157, 0.098193, 0.110707, 0.054162, 0.065706, 0.099905, 0.067635, 0.150707, 0.140791, 0.115344, 0.101867, 0.093671]"
O=C(ON(C)C)CCc1c(=O)[nH]c(C)c2c1cc(OC)c(OC)c2,"[-0.528117, 0.614438, -0.251648, 0.035564, -0.271541, -0.267061, -0.283928, -0.102945, -0.158348, 0.478725, -0.621098, -0.365692, 0.286308, -0.407234, -0.078944, 0.085616, -0.285316, 0.198939, -0.175358, -0.12995, 0.147012, -0.18014, -0.131811, -0.261953, 0.095616, 0.121966, 0.113272, 0.118295, 0.095442, 0.118029, 0.117538, 0.116199, 0.082194, 0.091331, 0.327073, 0.138951, 0.14015, 0.139295, 0.132033, 0.097315, 0.093472, 0.096696, 0.09858, 0.110971, 0.098936, 0.111125]"
O1C=CC(O)C(OCc2ccccc2)C1c1ccccc1,"[-0.210213, 0.103682, -0.347051, 0.230461, -0.577757, 0.049979, -0.275755, 0.025607, 0.074953, -0.137399, -0.09918, -0.110129, -0.097586, -0.158316, 0.107904, 0.045051, -0.148585, -0.097002, -0.107529, -0.094456, -0.120274, 0.095428, 0.130903, 0.06172, 0.366003, 0.06449, 0.062172, 0.067481, 0.105279, 0.10377, 0.100898, 0.102536, 0.107451, 0.05692, 0.107362, 0.099607, 0.102556, 0.100995, 0.108023]"
O=C(Nc1cccc(F)c1)C1=Nc2ccccc2S(=O)(=O)N1,"[-0.489362, 0.473878, -0.382809, 0.278732, -0.224691, -0.045277, -0.256497, 0.322353, -0.161431, -0.331118, 0.310736, -0.475028, 0.254886, -0.155857, -0.056362, -0.096526, -0.064778, -0.198427, 1.219617, -0.560373, -0.561001, -0.49608, 0.305443, 0.124293, 0.113875, 0.141755, 0.159261, 0.131426, 0.116369, 0.12192, 0.122321, 0.358751]"
CC1Sc2ccc(C(=O)C(N)C(C)C)cc2NC1=O,"[-0.348282, -0.05989, -0.077809, -0.022337, -0.111931, -0.124896, -0.015398, 0.39488, -0.465754, 0.067997, -0.703688, 0.089024, -0.368281, -0.365383, -0.202158, 0.192502, -0.409463, 0.54806, -0.555529, 0.125285, 0.127523, 0.118961, 0.129679, 0.121817, 0.115194, 0.067597, 0.282616, 0.288822, 0.060395, 0.107648, 0.105635, 0.096402, 0.112254, 0.100996, 0.109602, 0.133518, 0.334392]"
Cn1c(O)c(C2(C(=O)O)CCCCC2)c(=O)n(C)c1=O,"[-0.223546, -0.196148, 0.412152, -0.432789, -0.333127, 0.048443, 0.631832, -0.573713, -0.534428, -0.158081, -0.115153, -0.122319, -0.125695, -0.15835, 0.484594, -0.519795, -0.182541, -0.200358, 0.582965, -0.57343, 0.15166, 0.117102, 0.117, 0.408718, 0.424197, 0.084363, 0.080554, 0.068001, 0.065112, 0.059222, 0.058837, 0.068704, 0.067693, 0.084696, 0.0781, 0.118702, 0.112819, 0.124006]"
CC1CN(c2cnc(C(C)C)nc2CN)CCCO1,"[-0.391195, 0.220078, -0.105987, -0.204564, 0.02655, 0.057203, -0.397413, 0.379721, 0.03686, -0.351309, -0.349979, -0.448242, 0.201031, 0.003477, -0.674695, -0.016852, -0.189063, 0.064427, -0.324922, 0.113846, 0.120368, 0.116069, 0.026732, 0.083369, 0.079109, 0.088669, 0.064628, 0.105877, 0.103131, 0.106555, 0.106355, 0.105598, 0.107537, 0.083635, 0.081468, 0.280778, 0.28106, 0.056956, 0.051947, 0.096198, 0.093176, 0.045834, 0.065981]"
O=C(O)Cc1cnnn1C(C(=O)O)c1ccccc1,"[-0.541219, 0.70666, -0.5407, -0.330552, 0.122329, -0.140047, -0.22338, -0.119128, 0.066258, -0.076102, 0.650393, -0.503243, -0.543469, 0.052597, -0.119236, -0.092411, -0.093342, -0.098399, -0.137667, 0.425415, 0.156776, 0.146514, 0.154876, 0.11499, 0.426757, 0.104637, 0.108312, 0.102941, 0.105591, 0.113846]"
O=C(O)C1=CS[C@@H]2/C(=C\c3cn4c(n3)nc3n4CCCC3)C(=O)N12,"[-0.5457, 0.627412, -0.549851, 0.009534, -0.17522, -0.014342, 0.073093, -0.111458, -0.101886, 0.157248, -0.165167, 0.007635, 0.397889, -0.458558, -0.486692, 0.336701, -0.040066, -0.040335, -0.155704, -0.111476, -0.215334, 0.487109, -0.456479, -0.241064, 0.421377, 0.172421, 0.102662, 0.134166, 0.153536, 0.101675, 0.077276, 0.091349, 0.099376, 0.090111, 0.07811, 0.125905, 0.124748]"
CS(=O)(=O)c1ccccc1SCc1cccc(F)c1F,"[-0.530646, 1.151388, -0.590737, -0.60293, -0.150302, -0.076007, -0.089732, -0.061072, -0.127954, 0.065815, -0.084141, -0.175284, 0.020174, -0.145872, -0.077502, -0.208219, 0.186673, -0.134328, 0.121861, -0.121085, 0.188655, 0.17879, 0.170707, 0.127029, 0.116773, 0.115898, 0.122457, 0.111216, 0.11764, 0.118407, 0.11287, 0.149459]"
CCc1ccc(C(NC2CC2)c2nc(C)cs2)s1,"[-0.320945, -0.102003, 0.043395, -0.199324, -0.165251, -0.02678, 0.087272, -0.453488, 0.134496, -0.278088, -0.248592, 0.151173, -0.410982, 0.281337, -0.384787, -0.305207, 0.045958, 0.006998, 0.101874, 0.1019, 0.103408, 0.084112, 0.090428, 0.127774, 0.128488, 0.075934, 0.253962, 0.063361, 0.112298, 0.119057, 0.117986, 0.113058, 0.128553, 0.126224, 0.125622, 0.170779]"
O(N1C(N)=NC(N)=NC1(C)C)CC=Cc1ccccc1,"[-0.179588, -0.151479, 0.55457, -0.662883, -0.669675, 0.613443, -0.69477, -0.656028, 0.439608, -0.431219, -0.42954, 0.035569, -0.155953, -0.114875, 0.096431, -0.138935, -0.098033, -0.104112, -0.093816, -0.145729, 0.355729, 0.327502, 0.336208, 0.333656, 0.129955, 0.114258, 0.125814, 0.118104, 0.129264, 0.118978, 0.06954, 0.084339, 0.107147, 0.107491, 0.108925, 0.106187, 0.104575, 0.103081, 0.106258]"
CC(Cc1ccsc1)n1nnnc1CNC1CC1,"[-0.396646, 0.160176, -0.221592, 0.111249, -0.17542, -0.183874, 0.090632, -0.260481, 0.032919, -0.171512, -0.086271, -0.327714, 0.245064, -0.053853, -0.421024, 0.127803, -0.251165, -0.282988, 0.108625, 0.128901, 0.130547, 0.07696, 0.107481, 0.097172, 0.131245, 0.152629, 0.157746, 0.066248, 0.115243, 0.260361, 0.064564, 0.120159, 0.115607, 0.116831, 0.114379]"
S1C(O)=C(C)C(=O)[C@]1(/C=C(/C=C/C(=O)C)C)C,"[-0.162683, 0.258048, -0.411167, -0.153133, -0.311365, 0.369696, -0.466739, 0.124173, -0.188976, 0.147516, -0.074356, -0.251323, 0.543752, -0.512703, -0.465695, -0.372055, -0.374625, 0.41947, 0.117091, 0.117052, 0.117111, 0.110805, 0.101626, 0.121259, 0.141052, 0.143143, 0.142876, 0.123026, 0.130085, 0.13212, 0.126274, 0.133534, 0.125111]"
CC(C)N(C[C@@]1(C2=NCCN2)Cc2ccccc2N1C)C(C)C,"[-0.384401, 0.214713, -0.384142, -0.241276, -0.104295, 0.130582, 0.32087, -0.476677, 0.006145, 0.001409, -0.420422, -0.225608, 0.028588, -0.139074, -0.149785, -0.096991, -0.215353, 0.132415, -0.152066, -0.217122, 0.216266, -0.384888, -0.400482, 0.10316, 0.115307, 0.110505, 0.016329, 0.107837, 0.109733, 0.115219, 0.06364, 0.071328, 0.070505, 0.07066, 0.061507, 0.062393, 0.269246, 0.09249, 0.100391, 0.110205, 0.097015, 0.100187, 0.112226, 0.087274, 0.112122, 0.105627, 0.037898, 0.107531, 0.101604, 0.102123, 0.114069, 0.107395, 0.106068]"
O1O[C@@H](C(=C)C)[C@H](C)O[C@]12[C@H]1C[C@H]3C[C@@H]2C[C@@H](C1)C3,"[-0.200987, -0.14167, 0.048838, 0.160966, -0.416141, -0.379376, 0.206881, -0.414055, -0.354986, 0.365525, -0.07009, -0.179163, 0.041872, -0.175382, -0.083474, -0.181043, 0.041226, -0.181339, -0.194136, 0.060819, 0.137238, 0.141916, 0.123694, 0.121515, 0.124328, 0.055428, 0.124611, 0.114365, 0.120184, 0.073908, 0.077502, 0.075745, 0.046332, 0.075151, 0.075646, 0.069677, 0.076021, 0.075801, 0.04675, 0.075516, 0.075555, 0.06986, 0.068971]"
COc1c(N)cc(C(C)(C)C)cc1NS(C)(=O)=O,"[-0.135001, -0.224987, 0.008939, 0.215788, -0.652448, -0.300102, 0.086957, 0.23358, -0.379555, -0.380601, -0.38069, -0.301279, 0.183916, -0.541613, 1.278925, -0.534158, -0.581631, -0.602394, 0.092751, 0.104543, 0.091438, 0.313917, 0.321121, 0.117958, 0.107066, 0.104902, 0.106401, 0.104231, 0.110754, 0.107322, 0.105468, 0.110491, 0.112207, 0.099765, 0.321842, 0.187947, 0.196577, 0.189654]"
COC(=O)c1sc2c(Cl)c(C#N)nc(Cl)c2c1C(=O)OC,"[-0.12454, -0.240828, 0.582451, -0.482998, -0.119758, 0.148514, -0.006268, 0.051081, -0.025683, 0.1591, 0.255731, -0.380145, -0.34034, 0.27918, -0.048207, -0.033539, -0.046261, 0.56915, -0.502717, -0.2539, -0.120907, 0.118998, 0.11065, 0.112939, 0.117287, 0.10549, 0.115521]"
CNc1nnc(-c2cc(-c3cccnc3)oc2C(C)C)s1,"[-0.175954, -0.316268, 0.285134, -0.336103, -0.206197, 0.137056, -0.096183, -0.249723, 0.16433, -0.013757, -0.083121, -0.14362, 0.078862, -0.3437, 0.066565, -0.169611, 0.178659, 0.056236, -0.353828, -0.351867, -0.049105, 0.094732, 0.105378, 0.119535, 0.304814, 0.152976, 0.118865, 0.121762, 0.086306, 0.093287, 0.064275, 0.112528, 0.114654, 0.101058, 0.11019, 0.109959, 0.111874]"
COc1ccc(Cl)c2c1c(C(CN)N(C)C)cn2C,"[-0.136551, -0.183994, 0.230981, -0.266788, -0.156762, 0.043815, -0.130617, 0.051313, -0.134195, -0.055349, 0.044948, 0.01661, -0.694258, -0.154431, -0.225893, -0.22572, -0.114559, 0.048574, -0.226825, 0.097869, 0.107958, 0.097905, 0.120203, 0.127076, 0.060074, 0.064908, 0.057212, 0.271741, 0.280493, 0.067007, 0.098843, 0.096657, 0.091256, 0.076573, 0.095155, 0.120655, 0.108114, 0.122126, 0.107879]"
COC1(C)CC(Nc2cnn(C)c(=O)c2Cl)C1(C)C,"[-0.124756, -0.285395, 0.296288, -0.425105, -0.30681, 0.118817, -0.343802, 0.193491, -0.088528, -0.2192, 0.103845, -0.242568, 0.392353, -0.567016, -0.136043, -0.051665, 0.095315, -0.376298, -0.37187, 0.099044, 0.079107, 0.082545, 0.128772, 0.125643, 0.113723, 0.106397, 0.108627, 0.054679, 0.282282, 0.11794, 0.12052, 0.120653, 0.128675, 0.114046, 0.121249, 0.10404, 0.111062, 0.105206, 0.114737]"
COC(=O)C(C)NC(c1ccco1)c1nccn1C,"[-0.124934, -0.254036, 0.550508, -0.521951, 0.058907, -0.365557, -0.435921, 0.024699, 0.171391, -0.238393, -0.206324, 0.017506, -0.158717, 0.21302, -0.447654, -0.050119, -0.149794, 0.052818, -0.221616, 0.111039, 0.105699, 0.104186, 0.078483, 0.119366, 0.122882, 0.121498, 0.256357, 0.081604, 0.149327, 0.141422, 0.115201, 0.116291, 0.128426, 0.104078, 0.109459, 0.120848]"
Cc1cc2c(=O)[nH]c(SCC(C)(C)N)nc2s1,"[-0.359911, 0.099218, -0.198248, -0.164105, 0.553047, -0.556893, -0.40456, 0.363063, -0.079178, -0.202792, 0.397815, -0.409591, -0.428585, -0.744654, -0.432259, 0.17892, 0.013841, 0.126382, 0.127391, 0.136552, 0.140054, 0.335607, 0.117675, 0.119703, 0.115477, 0.120472, 0.1109, 0.113828, 0.109068, 0.113756, 0.297636, 0.290371]"
Cn1c(C2CCC2)nc2c(Br)scc12,"[-0.213583, -0.050504, 0.297441, -0.039236, -0.159362, -0.136409, -0.159065, -0.490822, 0.107053, -0.085923, -0.041918, 0.089131, -0.307472, 0.091377, 0.107219, 0.12486, 0.11822, 0.092535, 0.08123, 0.089204, 0.079908, 0.069998, 0.088372, 0.079855, 0.167887]"
CN1C(=O)NC(Cc2ccc3[nH]cc(CCN)c3c2)C1=O,"[-0.189614, -0.196344, 0.627399, -0.589729, -0.499, 0.067634, -0.203066, 0.074621, -0.15362, -0.192058, 0.156043, -0.292181, -0.071158, -0.040614, -0.165813, 0.075552, -0.699003, -0.039632, -0.195127, 0.475026, -0.499963, 0.114104, 0.111828, 0.126365, 0.341007, 0.086645, 0.099543, 0.100415, 0.103961, 0.120261, 0.313299, 0.117631, 0.083055, 0.084442, 0.028932, 0.056504, 0.279017, 0.278464, 0.105175]"
COc1ccc(C(=CC(=O)O)C(C)C)c(Cl)c1,"[-0.130354, -0.208778, 0.280915, -0.223256, -0.081882, -0.040102, 0.13051, -0.345891, 0.7022, -0.582267, -0.533524, 0.077057, -0.360349, -0.35931, 0.138639, -0.10956, -0.309211, 0.099948, 0.101004, 0.111612, 0.132669, 0.112405, 0.144421, 0.419933, 0.060874, 0.112372, 0.103968, 0.106004, 0.103227, 0.101584, 0.110034, 0.135107]"
CN(C)c1cccc(N(C)C)c1CNC(=O)Nc1ccccc1,"[-0.226353, -0.139483, -0.219863, 0.142273, -0.191048, -0.080036, -0.194111, 0.130341, -0.122536, -0.222992, -0.226009, -0.076583, 0.012863, -0.4812, 0.671539, -0.562243, -0.46884, 0.256278, -0.205186, -0.079486, -0.140019, -0.083884, -0.221529, 0.07471, 0.098838, 0.107329, 0.076371, 0.097883, 0.100875, 0.110933, 0.102295, 0.109672, 0.102451, 0.103701, 0.08376, 0.098261, 0.084387, 0.106792, 0.086367, 0.073577, 0.257405, 0.303779, 0.126968, 0.101858, 0.099684, 0.102582, 0.117628]"
CCOC(=O)c1c(NCc2ccncc2)ccn1C,"[-0.361209, 0.119064, -0.2862, 0.538419, -0.559787, -0.206032, 0.196345, -0.372747, -0.011959, 0.127147, -0.206004, 0.097925, -0.360809, 0.095761, -0.18974, -0.344007, -0.049427, 0.090913, -0.233456, 0.112565, 0.114048, 0.113266, 0.063081, 0.063246, 0.270246, 0.066886, 0.088533, 0.123314, 0.086046, 0.088159, 0.121644, 0.13974, 0.125179, 0.110566, 0.117698, 0.111587]"
CC(=O)N(CC(=O)Cn1cnc2ccccc2c1=O)c1cccc(C)c1,"[-0.473726, 0.58298, -0.557043, -0.21239, -0.142239, 0.479525, -0.429565, -0.185139, -0.104077, 0.209386, -0.442325, 0.232706, -0.16297, -0.061909, -0.107389, -0.081825, -0.132521, 0.482137, -0.539093, 0.178217, -0.190072, -0.074636, -0.171781, 0.176241, -0.377683, -0.24722, 0.151104, 0.151604, 0.151588, 0.132879, 0.105489, 0.133343, 0.142599, 0.103971, 0.121892, 0.107528, 0.111362, 0.114367, 0.121757, 0.107168, 0.110956, 0.118895, 0.121374, 0.120502, 0.124034]"
COc1ccc(-c2cc3c(c(=O)[nH]2)c(=O)oc2ccccc32)cc1,"[-0.132499, -0.207226, 0.268604, -0.207031, -0.105506, -0.026948, 0.273807, -0.318211, 0.177123, -0.306075, 0.56172, -0.552537, -0.364899, 0.591106, -0.508861, -0.266587, 0.26366, -0.211106, -0.049103, -0.128651, -0.095609, -0.082229, -0.088038, -0.235623, 0.098671, 0.112674, 0.099229, 0.136891, 0.11894, 0.135768, 0.323906, 0.141343, 0.112452, 0.112995, 0.115559, 0.116708, 0.125582]"
Brc1cc2[nH]c(=O)c(=O)n3c2c(c1)CCC3CC(=O)N,"[-0.130176, 0.123985, -0.251425, 0.176174, -0.360001, 0.44522, -0.506757, 0.371572, -0.474051, -0.132036, 0.03187, 0.068374, -0.218992, -0.156241, -0.188207, 0.158269, -0.350547, 0.661745, -0.581118, -0.724938, 0.14438, 0.330696, 0.132269, 0.099548, 0.102755, 0.111611, 0.088729, 0.067663, 0.13353, 0.125897, 0.350759, 0.349444]"
C=CCSCC(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12,"[-0.31557, -0.01862, -0.146941, -0.080155, -0.297573, 0.587624, -0.567992, -0.414674, -0.003654, 0.480561, -0.440343, -0.262606, -0.073996, 0.635592, -0.515241, -0.51794, 0.226155, -0.409091, -0.397819, -0.144618, 0.02238, 0.132106, 0.136896, 0.097515, 0.103504, 0.093718, 0.164664, 0.12796, 0.293521, 0.110265, 0.134165, 0.39886, 0.118329, 0.134621, 0.132725, 0.12269, 0.133238, 0.128414, 0.091329]"
Cc1ccc2ccccc2c1C(=O)C1CCCNC1,"[-0.38287, 0.144994, -0.155604, -0.133389, 0.062704, -0.140807, -0.101647, -0.087764, -0.14802, 0.048958, -0.145534, 0.449684, -0.448795, -0.130994, -0.132884, -0.155591, 0.013598, -0.439107, -0.00693, 0.121229, 0.12501, 0.125385, 0.112803, 0.109007, 0.110809, 0.107127, 0.105098, 0.105655, 0.082345, 0.070369, 0.080099, 0.078239, 0.069542, 0.051351, 0.062681, 0.235537, 0.069374, 0.068337]"
O=C(Cc1nc2ccccc2o1)c1ccc(F)cc1,"[-0.454789, 0.482663, -0.365249, 0.447459, -0.471056, 0.133688, -0.150623, -0.114356, -0.095255, -0.192534, 0.17599, -0.232395, -0.073096, -0.055001, -0.228733, 0.320552, -0.158938, -0.22684, -0.073755, 0.152057, 0.161122, 0.12647, 0.108462, 0.109867, 0.138552, 0.12152, 0.14927, 0.147087, 0.117861]"
N#Cc1nc2nc3cc4c(cc3n2nc1O)OCO4,"[-0.39302, 0.272705, 0.093504, -0.314808, 0.374594, -0.474826, 0.18561, -0.263767, 0.177946, 0.181684, -0.26819, 0.071284, 0.090995, -0.317446, 0.364747, -0.461257, -0.232149, 0.218836, -0.230975, 0.166941, 0.16155, 0.42458, 0.085959, 0.0855]"
CCOC1CNCC1NC(=O)c1cc(CN2CCCC2)c(CC)o1,"[-0.364096, 0.108162, -0.307133, 0.126674, -0.054603, -0.434533, -0.041631, 0.085229, -0.42518, 0.486682, -0.574029, 0.054123, -0.215642, -0.058884, -0.035861, -0.222351, -0.029535, -0.145531, -0.142282, -0.036152, 0.18697, -0.148035, -0.316445, -0.181265, 0.109001, 0.104864, 0.114296, 0.045211, 0.04981, 0.041517, 0.077774, 0.074396, 0.238568, 0.067418, 0.081123, 0.069079, 0.287148, 0.154617, 0.077188, 0.056891, 0.062629, 0.057491, 0.062916, 0.073267, 0.073151, 0.065203, 0.071794, 0.057064, 0.104021, 0.09411, 0.107147, 0.100322, 0.107333]"
[O-][N+](=O)C1=C(O)C(=O)c2c(cc(CC)c(CC)c2)C1=O,"[-0.358568, 0.623566, -0.361781, -0.18278, 0.214014, -0.404882, 0.358929, -0.414334, -0.054703, -0.045915, -0.132693, 0.085355, -0.124069, -0.321153, 0.077132, -0.123665, -0.321852, -0.125794, 0.3992, -0.424747, 0.410184, 0.124368, 0.091265, 0.082588, 0.103419, 0.108471, 0.109451, 0.089143, 0.08181, 0.103434, 0.10705, 0.108704, 0.118851]"
O(c1c(N)c(Nc2ncnc3c2cncc3)ccc1)C,"[-0.210899, 0.157609, 0.097958, -0.630974, 0.124067, -0.37559, 0.409207, -0.480687, 0.289961, -0.448843, 0.272855, -0.157094, 0.112605, -0.343143, 0.100656, -0.211273, -0.209965, -0.087666, -0.238102, -0.127285, 0.311733, 0.307161, 0.296932, 0.082691, 0.083579, 0.092145, 0.138073, 0.113905, 0.110337, 0.119642, 0.097336, 0.095052, 0.108016]"
Cc1cnc(N2CC3CN(S(C)(=O)=O)CC23)nc1,"[-0.365546, 0.037958, 0.087429, -0.443546, 0.471464, -0.243965, -0.049729, -0.065225, -0.050103, -0.316841, 1.193236, -0.533335, -0.592594, -0.597114, -0.068318, 0.090149, -0.444264, 0.08829, 0.118754, 0.120104, 0.119653, 0.098972, 0.095491, 0.095223, 0.082902, 0.087613, 0.094061, 0.180836, 0.179878, 0.192049, 0.089744, 0.082128, 0.070555, 0.094091]"
s1c(C(O)(c2ccccc2)C2C3CC[N+](C)(C2)CC3)ccc1,"[0.080091, -0.08106, 0.270664, -0.551094, 0.002294, -0.133929, -0.07821, -0.09149, -0.085843, -0.133794, -0.098851, -0.002327, -0.181106, -0.05068, 0.176061, -0.274329, -0.075246, -0.046424, -0.180549, -0.143102, -0.105465, -0.191839, 0.383901, 0.105195, 0.111365, 0.110916, 0.110085, 0.103932, 0.078398, 0.079435, 0.103288, 0.101556, 0.112169, 0.111539, 0.144526, 0.146064, 0.148947, 0.118514, 0.094555, 0.108951, 0.104007, 0.105764, 0.083675, 0.125921, 0.127781, 0.155745]"
O=C1OC2C3C(=O)CCCC3(C)CCC2C1COC,"[-0.517836, 0.594454, -0.309837, 0.167154, -0.210081, 0.503018, -0.492699, -0.25678, -0.108683, -0.191203, 0.179166, -0.389027, -0.184295, -0.138457, -0.051869, -0.18297, 0.066645, -0.261206, -0.135161, 0.060858, 0.095488, 0.113703, 0.108382, 0.082594, 0.076859, 0.08455, 0.072785, 0.115597, 0.111742, 0.11015, 0.084674, 0.067216, 0.084805, 0.073985, 0.073878, 0.123955, 0.055785, 0.059798, 0.078244, 0.101651, 0.082967]"
S1(=O)(=O)N(C)C(C(=O)Nc2ccccc2)=C(O)c2c1ccc(F)c2,"[1.131526, -0.560814, -0.553942, -0.190766, -0.203656, -0.035967, 0.523155, -0.496351, -0.410544, 0.24832, -0.195497, -0.079852, -0.123395, -0.081876, -0.20396, 0.109905, -0.493049, 0.066356, -0.172973, -0.037671, -0.227942, 0.329907, -0.154305, -0.261551, 0.12951, 0.11502, 0.124748, 0.304674, 0.127587, 0.107998, 0.105245, 0.107221, 0.120367, 0.398434, 0.131932, 0.153715, 0.148492]"
S(=O)(=O)(N(C1(C)CS(=O)(=O)CC1)C)c1ccc(C(C)C)cc1,"[1.120058, -0.558798, -0.583968, -0.342599, 0.316557, -0.418634, -0.398351, 1.158993, -0.608657, -0.615054, -0.299872, -0.196385, -0.223158, -0.122319, -0.075176, -0.136643, 0.107959, 0.080734, -0.362098, -0.360202, -0.152362, -0.066461, 0.129817, 0.128706, 0.125223, 0.161738, 0.167723, 0.141867, 0.154993, 0.11109, 0.101557, 0.125107, 0.100215, 0.107142, 0.123716, 0.116786, 0.055483, 0.107313, 0.106577, 0.110919, 0.106313, 0.110469, 0.105765, 0.117484, 0.120432]"
O=C(N1[C@@H]2[C@@]3(C)[C@@](CO)(C)[C@@H](C2)C[C@H]3C1)c1ccccc1,"[-0.566704, 0.477355, -0.203601, 0.07963, 0.070154, -0.375561, 0.086514, 0.072775, -0.545408, -0.378639, -0.024341, -0.211783, -0.194204, -0.043488, -0.052049, -0.02186, -0.115916, -0.094631, -0.099407, -0.093324, -0.120124, 0.073154, 0.113893, 0.114527, 0.109748, 0.042263, 0.045621, 0.375337, 0.112862, 0.104882, 0.110968, 0.06905, 0.084306, 0.090133, 0.077513, 0.082095, 0.070922, 0.067344, 0.067931, 0.109397, 0.107004, 0.10522, 0.106823, 0.11362]"
S=c1n(Cc2ccccc2)c2n(C)c(=O)n(C)c(=O)c2[nH]1,"[-0.553044, 0.329231, -0.081163, -0.062079, 0.072584, -0.144875, -0.079808, -0.106373, -0.088398, -0.150447, 0.20426, -0.117175, -0.209427, 0.564912, -0.554208, -0.182974, -0.201876, 0.45844, -0.525774, -0.114911, -0.270547, 0.107926, 0.09545, 0.106344, 0.106411, 0.1072, 0.107471, 0.111508, 0.117122, 0.107214, 0.139965, 0.128538, 0.116919, 0.117265, 0.344317]"
CNC(=O)C(C)(C)N(C)CC1CCOC(C)(C)C1,"[-0.156805, -0.359726, 0.487826, -0.557415, 0.178476, -0.414372, -0.392577, -0.185659, -0.234664, -0.059033, 0.027483, -0.203903, 0.083411, -0.340623, 0.382534, -0.433411, -0.418864, -0.257453, 0.096527, 0.112223, 0.090604, 0.284136, 0.123857, 0.12184, 0.109159, 0.122273, 0.109716, 0.119706, 0.096834, 0.072543, 0.105678, 0.052041, 0.068192, 0.052653, 0.076542, 0.075512, 0.033695, 0.059706, 0.120495, 0.116338, 0.109818, 0.11744, 0.113804, 0.116733, 0.084913, 0.091797]"
COC1CC2C(=O)N3CCC(NC(=O)c4cccn4C)C3C(=O)N2C1,"[-0.133551, -0.276016, 0.197041, -0.234581, 0.023074, 0.466381, -0.549808, -0.189325, -0.013293, -0.204998, 0.153703, -0.44791, 0.507265, -0.553343, -0.048101, -0.212995, -0.207896, -0.087204, 0.083164, -0.22656, -0.044792, 0.466984, -0.533221, -0.188142, -0.102115, 0.103644, 0.081985, 0.081161, 0.039583, 0.111051, 0.107635, 0.084081, 0.093076, 0.07166, 0.098617, 0.098872, 0.077435, 0.290745, 0.130929, 0.12874, 0.123981, 0.119717, 0.115799, 0.117941, 0.094586, 0.081832, 0.103167]"
Cn1c(=O)c2nc(S(=O)(=O)CCC(=O)O)n(C)c2n(C)c1=O,"[-0.205038, -0.189306, 0.478748, -0.506987, -0.086046, -0.323268, 0.048101, 1.075304, -0.556881, -0.582616, -0.276204, -0.264642, 0.706759, -0.556392, -0.558661, 0.025577, -0.241309, 0.190007, -0.121545, -0.218856, 0.563602, -0.55196, 0.119344, 0.116578, 0.127858, 0.150993, 0.162644, 0.141014, 0.132534, 0.424053, 0.124316, 0.146359, 0.127602, 0.121478, 0.139821, 0.11702]"
CC(C)N(C(=O)Cn1c(Cl)nc2ccccc12)C(C)C,"[-0.407639, 0.227991, -0.382865, -0.256952, 0.467019, -0.547997, -0.146872, -0.079876, 0.320538, -0.026408, -0.483834, 0.159149, -0.15567, -0.116018, -0.101249, -0.181542, 0.093614, 0.227042, -0.392593, -0.387641, 0.119403, 0.098938, 0.12086, 0.045123, 0.113855, 0.121801, 0.117882, 0.102102, 0.136161, 0.125086, 0.104461, 0.106509, 0.117622, 0.058993, 0.10927, 0.110653, 0.125205, 0.114319, 0.107687, 0.115873]"
O=c1n([C@@H]2O[C@H](CO)[C@H](N=[N+]=[N-])[C@H]2O)ccc(=O)[nH]1,"[-0.560303, 0.641877, -0.209421, 0.229207, -0.338383, 0.124921, 0.032889, -0.528521, 0.049251, -0.293033, 0.394582, -0.252763, 0.124596, -0.561758, 0.104169, -0.352572, 0.598837, -0.548546, -0.490292, 0.066598, 0.065941, 0.080564, 0.054887, 0.355458, 0.089935, 0.084474, 0.389475, 0.125287, 0.163733, 0.358911]"
CNc1nc(C)c(-c2ccc(OC)cc2)cc1C#N,"[-0.160159, -0.333135, 0.35593, -0.451205, 0.315077, -0.405141, -0.080842, 0.046304, -0.114697, -0.238773, 0.258738, -0.216232, -0.135825, -0.212333, -0.119906, -0.085171, -0.128437, 0.285953, -0.468987, 0.108965, 0.099414, 0.089552, 0.299712, 0.130623, 0.131853, 0.132385, 0.111212, 0.117421, 0.111005, 0.096717, 0.095969, 0.127763, 0.109906, 0.126343]"
Cc1cc2c(nc(Br)n2C)c(Cl)n1,"[-0.398865, 0.331546, -0.302061, 0.144251, 0.040447, -0.430377, 0.27931, -0.028429, -0.036802, -0.215112, 0.248725, -0.104088, -0.433788, 0.128137, 0.12997, 0.127377, 0.140759, 0.138848, 0.119651, 0.120501]"
CC(C)(C)c1cc(C(F)(F)F)nc2sc(C(N)=O)c(N)c12,"[-0.39664, 0.233133, -0.389331, -0.395892, 0.107409, -0.204866, 0.065806, 0.726131, -0.247015, -0.245712, -0.233338, -0.33317, 0.174917, 0.023002, -0.299955, 0.609859, -0.709068, -0.581819, 0.286272, -0.607601, -0.112136, 0.119629, 0.110622, 0.123136, 0.125577, 0.112098, 0.113484, 0.122685, 0.110987, 0.118892, 0.125585, 0.344536, 0.350342, 0.321632, 0.330809]"
N#Cc1c(N2CCN(c3ncccn3)CC2)nsc1-c1cccnc1,"[-0.433306, 0.298326, -0.127693, 0.305153, -0.181811, -0.043259, -0.051191, -0.173544, 0.464861, -0.450988, 0.15882, -0.263453, 0.160349, -0.450409, -0.051748, -0.05517, -0.429767, 0.20345, 0.001857, 0.01936, -0.069545, -0.131439, 0.101215, -0.322341, 0.062391, 0.098522, 0.084295, 0.080349, 0.091058, 0.092725, 0.129637, 0.089187, 0.084118, 0.093996, 0.095868, 0.08867, 0.118364, 0.123888, 0.090511, 0.098694]"
N#CCCNN=C(c1ccccc1)Cc1nc2c([nH]1)cccc2,"[-0.486885, 0.337407, -0.195675, 0.00047, -0.22589, -0.256505, 0.163803, 0.02449, -0.138214, -0.090843, -0.097078, -0.083582, -0.124711, -0.285793, 0.384654, -0.501058, 0.145061, 0.14689, -0.370307, -0.192413, -0.106827, -0.124021, -0.162306, 0.135813, 0.133862, 0.07813, 0.095432, 0.232798, 0.112349, 0.105248, 0.106675, 0.109059, 0.113364, 0.133492, 0.124603, 0.311559, 0.119943, 0.101502, 0.104241, 0.121262]"
CC1CCCCN1Cn1cnc2c1c(=O)n(C)c(=O)n2C,"[-0.390779, 0.168877, -0.185594, -0.114866, -0.151568, -0.033324, -0.24878, 0.058182, -0.012087, 0.152084, -0.465899, 0.25766, -0.177082, 0.466763, -0.537805, -0.182063, -0.203006, 0.560321, -0.571021, -0.125568, -0.198563, 0.103603, 0.109774, 0.109204, 0.043436, 0.077799, 0.082871, 0.067966, 0.069778, 0.072122, 0.068675, 0.067615, 0.064227, 0.083022, 0.075723, 0.122201, 0.125872, 0.11454, 0.115585, 0.112848, 0.120729, 0.126524]"
Cc1c(C)n(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O,"[-0.332287, -0.146694, 0.251641, -0.40233, -0.24393, 0.222981, -0.341226, 0.082068, 0.054265, -0.539647, 0.135398, -0.574409, 0.108685, -0.547879, 0.650553, -0.569358, -0.475773, 0.54308, -0.553684, 0.125735, 0.113637, 0.114947, 0.148256, 0.144691, 0.147385, 0.062268, 0.06267, 0.07695, 0.051601, 0.367931, 0.072314, 0.376539, 0.088555, 0.375297, 0.349769]"
COc1ccc2c(c1)CCCC2CC(=O)NC(C)(C)C#N,"[-0.129255, -0.219209, 0.260385, -0.25356, -0.114937, -0.011904, 0.083784, -0.285887, -0.160515, -0.118848, -0.158749, 0.024539, -0.307468, 0.599947, -0.575033, -0.490787, 0.347334, -0.418883, -0.419139, 0.253573, -0.426094, 0.094422, 0.107401, 0.093452, 0.115346, 0.104249, 0.128557, 0.080206, 0.084356, 0.075891, 0.071869, 0.068124, 0.0823, 0.063387, 0.122367, 0.094021, 0.3149, 0.13814, 0.137368, 0.138203, 0.138461, 0.131176, 0.136507]"
O=S(=O)(Nc1nnns1)c1ccc(Br)cc1,"[-0.527069, 1.170524, -0.526236, -0.501153, 0.331289, -0.35399, 0.045265, -0.224839, 0.117596, -0.127464, -0.052295, -0.123079, 0.137317, -0.09756, -0.121534, -0.049388, 0.359505, 0.134257, 0.139087, 0.13907, 0.130699]"
CN(CCn1ccc2c1CC(C)(C)CC2N)C1CC1,"[-0.226124, -0.176494, -0.052817, -0.057748, -0.001763, -0.128227, -0.258912, -0.096977, 0.072321, -0.228079, 0.23988, -0.386547, -0.387221, -0.250948, 0.212032, -0.721742, 0.081218, -0.258473, -0.256417, 0.099385, 0.076999, 0.100505, 0.059825, 0.076516, 0.079143, 0.089928, 0.111308, 0.124179, 0.082729, 0.087769, 0.106519, 0.109613, 0.103572, 0.104566, 0.107249, 0.105248, 0.082046, 0.078656, 0.029849, 0.281185, 0.278697, 0.052928, 0.111719, 0.118578, 0.111021, 0.113305]"
Cn1cccc1CNc1c(Cl)ccc2scnc12,"[-0.217615, 0.043093, -0.117008, -0.216328, -0.261513, 0.071929, -0.027894, -0.339081, 0.133844, 0.025266, -0.118997, -0.13889, -0.172857, -0.000477, 0.003499, 0.01478, -0.302675, 0.080424, 0.11038, 0.10734, 0.124586, 0.114764, 0.123693, 0.133502, 0.086105, 0.079922, 0.260298, 0.127807, 0.125582, 0.146521]"
COc1ccccc1NC(=O)C1(N)C2CC3CC(C2)CC1C3,"[-0.126645, -0.205164, 0.15876, -0.229251, -0.100788, -0.121568, -0.183489, 0.149182, -0.401854, 0.508033, -0.501423, 0.122324, -0.712989, -0.021052, -0.187673, 0.037223, -0.192634, 0.043335, -0.198261, -0.190093, -0.013465, -0.180992, 0.097792, 0.09376, 0.107768, 0.118408, 0.103629, 0.104646, 0.122703, 0.269646, 0.28731, 0.298509, 0.057442, 0.064624, 0.076597, 0.0471, 0.070605, 0.067412, 0.047174, 0.06948, 0.080589, 0.078045, 0.078036, 0.057893, 0.070426, 0.078889]"
OC(Cn1cnc2ccccc12)Oc1ccccc1,"[-0.588888, 0.402979, -0.148587, -0.048767, 0.119336, -0.44992, 0.145473, -0.153672, -0.119279, -0.092983, -0.168228, 0.078255, -0.313739, 0.274394, -0.233558, -0.051922, -0.141698, -0.071199, -0.218922, 0.405626, 0.043415, 0.115519, 0.111292, 0.117814, 0.118779, 0.102998, 0.100275, 0.113911, 0.112698, 0.10566, 0.101395, 0.102925, 0.128619]"
CN(C(N)=O)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1,"[-0.207935, -0.238378, 0.686269, -0.744245, -0.653869, 0.138843, -0.206737, -0.018947, -0.238958, -0.01791, -0.188573, 0.072417, -0.161812, -0.102723, -0.115522, -0.139494, -0.002237, 0.099583, -0.233985, 0.092406, 0.100314, 0.120177, 0.336952, 0.352919, 0.068159, 0.085582, 0.085193, 0.038773, 0.073002, 0.045235, 0.056535, 0.097201, 0.09312, 0.105615, 0.101095, 0.101933, 0.099752, 0.042998, 0.099495, 0.077758]"
Cc1nn(C(=O)NC(C)CCC(C)C)c(=O)n1N,"[-0.413767, 0.345266, -0.381216, -0.137233, 0.638916, -0.56738, -0.466271, 0.228047, -0.390902, -0.189741, -0.158254, 0.128043, -0.363677, -0.368462, 0.533258, -0.53344, -0.079241, -0.507047, 0.154595, 0.150693, 0.139025, 0.304684, 0.061694, 0.113984, 0.115926, 0.115874, 0.078128, 0.080103, 0.073469, 0.070266, 0.039675, 0.101821, 0.101301, 0.096728, 0.102708, 0.099505, 0.099572, 0.288803, 0.294547]"
C[C@@H]1OC(c2ccccc2)(c2ccccc2)O[C@@H]1CN(C)C,"[-0.398142, 0.207544, -0.359886, 0.389899, -0.025925, -0.111581, -0.099229, -0.106986, -0.095854, -0.117323, -0.010205, -0.121933, -0.097373, -0.108614, -0.097887, -0.121416, -0.360327, 0.126986, -0.098161, -0.129971, -0.228972, -0.228638, 0.113253, 0.122326, 0.116501, 0.04787, 0.104127, 0.103952, 0.101416, 0.101443, 0.109791, 0.108508, 0.104114, 0.102491, 0.103123, 0.11157, 0.058231, 0.065455, 0.074972, 0.096345, 0.097269, 0.077695, 0.09896, 0.099074, 0.07551]"
CC(C)(C)OC(=O)NCc1c(Cl)cnc2c1OCCO2,"[-0.421939, 0.460553, -0.436756, -0.438324, -0.376646, 0.714437, -0.619642, -0.467587, 0.018747, -0.03418, 0.034667, -0.083595, 0.013993, -0.37313, 0.279418, 0.06964, -0.219496, 0.013444, 0.013518, -0.245188, 0.122531, 0.12078, 0.121001, 0.122652, 0.129989, 0.123287, 0.130089, 0.128087, 0.117075, 0.314275, 0.083192, 0.106334, 0.106365, 0.101072, 0.084762, 0.083201, 0.103372]"
Cc1ccc(S(=O)(=O)NN=C2CCCOC2)cc1,"[-0.378925, 0.192621, -0.158834, -0.0537, -0.121082, 1.15878, -0.587385, -0.602177, -0.435866, -0.284505, 0.250953, -0.197409, -0.159282, 0.064979, -0.285135, -0.017321, -0.062996, -0.155125, 0.126313, 0.125269, 0.121274, 0.120412, 0.11879, 0.31455, 0.10489, 0.107485, 0.078466, 0.091638, 0.042978, 0.063426, 0.077507, 0.095669, 0.12174, 0.122001]"
COc1c(F)cc2c(=O)c(C(=O)NC3CC3)cn(CCF)c2c1F,"[-0.134623, -0.154667, 0.053489, 0.194689, -0.132592, -0.218066, -0.080645, 0.398476, -0.512811, -0.264893, 0.535432, -0.60782, -0.406511, 0.150893, -0.267075, -0.265181, 0.056989, 0.018227, -0.094537, 0.081269, -0.183171, 0.039068, 0.113299, -0.112335, 0.107536, 0.106688, 0.110841, 0.151952, 0.287442, 0.084632, 0.121424, 0.115845, 0.122237, 0.115244, 0.116796, 0.105604, 0.099409, 0.074566, 0.072882]"
COC(=O)c1nc(NC(=O)C2CC(=O)OC2(C)C)sc1C(C)C,"[-0.128506, -0.254316, 0.584843, -0.508398, 0.003071, -0.427405, 0.322547, -0.412468, 0.562272, -0.493824, -0.186874, -0.313833, 0.639285, -0.536208, -0.325817, 0.383734, -0.427573, -0.439658, 0.034321, -0.044573, 0.109373, -0.364103, -0.361634, 0.107152, 0.103719, 0.112417, 0.33103, 0.125005, 0.139328, 0.147149, 0.133327, 0.131331, 0.125826, 0.13347, 0.127329, 0.138662, 0.067536, 0.115144, 0.109544, 0.109476, 0.112381, 0.106111, 0.109804]"
Fc1c(=O)[nH]c(=O)n(C2C(OC(C)C)OC(CO)C(O)C2)c1,"[-0.124194, 0.052348, 0.494639, -0.555866, -0.461767, 0.641271, -0.599675, -0.140628, 0.035977, 0.284486, -0.336027, 0.30284, -0.411277, -0.400181, -0.322669, 0.086725, 0.073536, -0.590751, 0.191281, -0.542486, -0.262718, -0.033132, 0.3726, 0.101169, 0.02984, 0.037987, 0.113751, 0.116778, 0.113571, 0.112458, 0.114111, 0.119569, 0.061098, 0.049641, 0.076365, 0.360206, 0.057273, 0.401197, 0.104924, 0.117111, 0.158617]"
Cc1nn(-c2cnnc(Cl)n2)c(C)c1Br,"[-0.386222, 0.248236, -0.332453, 0.045122, 0.339914, -0.081737, -0.074913, -0.279933, 0.415923, -0.062317, -0.396442, 0.17009, -0.388041, -0.140285, -0.048161, 0.144768, 0.136964, 0.135347, 0.128797, 0.140816, 0.141508, 0.143018]"
NCC(O)C(c1ccccc1)c1ccc(Cl)s1,"[-0.671599, -0.016696, 0.207355, -0.529893, -0.096794, 0.087207, -0.141814, -0.095569, -0.112222, -0.09797, -0.157561, 0.030331, -0.150926, -0.185166, 0.047612, -0.08177, 0.006599, 0.288653, 0.286441, 0.052431, 0.073794, 0.029306, 0.355073, 0.082348, 0.10522, 0.102256, 0.100953, 0.102707, 0.104975, 0.132219, 0.1425]"
O=C(O)CCn1c2c(sc1=O)C1c3ccccc3OCC1CS2,"[-0.525753, 0.703971, -0.565672, -0.339516, 0.011355, -0.135721, 0.052806, -0.120669, -0.05314, 0.434554, -0.499564, -0.018439, -0.059608, -0.119907, -0.13184, -0.077601, -0.215921, 0.223909, -0.247463, 0.028096, -0.026387, -0.155684, -0.058393, 0.424143, 0.14179, 0.128113, 0.088664, 0.105871, 0.083539, 0.106054, 0.103085, 0.106254, 0.12856, 0.06369, 0.087584, 0.090258, 0.112954, 0.126033]"
CN1CCN(C(=O)C23CC4CCC2(C)C4(C)CO3)CC1,"[-0.231805, -0.187692, -0.054324, -0.045845, -0.169229, 0.437704, -0.537396, 0.131639, -0.248165, -0.022445, -0.162619, -0.180327, 0.083169, -0.37295, 0.078907, -0.366618, 0.012048, -0.32118, -0.047432, -0.047285, 0.098507, 0.074773, 0.100084, 0.090993, 0.061844, 0.067746, 0.093546, 0.08852, 0.104294, 0.067785, 0.076116, 0.074115, 0.075818, 0.088931, 0.111486, 0.116806, 0.112852, 0.109755, 0.114866, 0.112802, 0.067778, 0.063382, 0.075882, 0.073296, 0.057842, 0.072026]"
O=C1Nc2c(c(=O)oc3ccccc23)C(c2ccc3c(c2)OCO3)N1,"[-0.612235, 0.689355, -0.433445, 0.250735, -0.272596, 0.566924, -0.526315, -0.258886, 0.265364, -0.204991, -0.050291, -0.117496, -0.097995, -0.107613, 0.163429, 0.022236, -0.148134, -0.194718, 0.155311, 0.162763, -0.238757, -0.252889, 0.221898, -0.257052, -0.467752, 0.335177, 0.142456, 0.110046, 0.111458, 0.109532, 0.073418, 0.105413, 0.137913, 0.141193, 0.075822, 0.075569, 0.325155]"
COC(=O)c1coc(S(=O)(=O)NC2CCc3nc(C)cn3C2)c1,"[-0.121085, -0.259672, 0.589224, -0.521442, -0.145683, 0.096043, -0.09598, -0.007185, 1.136834, -0.556849, -0.548123, -0.571866, 0.162609, -0.182628, -0.19733, 0.277736, -0.530862, 0.226511, -0.379581, -0.239753, -0.013123, -0.082266, -0.148357, 0.105979, 0.11166, 0.10446, 0.137927, 0.322341, 0.074344, 0.092165, 0.097378, 0.104344, 0.113837, 0.120894, 0.118095, 0.12445, 0.133735, 0.086081, 0.093271, 0.171866]"
CCOC(=O)c1c(CN2CCCCC2)oc2ccc(OC)c(O)c12,"[-0.371621, 0.125991, -0.293751, 0.632663, -0.540586, -0.214403, 0.228088, -0.110364, -0.20923, -0.018892, -0.148323, -0.108564, -0.148515, -0.030944, -0.203863, 0.20574, -0.217578, -0.180866, 0.085114, -0.238468, -0.130328, 0.191192, -0.447541, -0.109665, 0.115433, 0.114958, 0.116252, 0.063482, 0.068632, 0.079406, 0.09739, 0.049976, 0.054793, 0.079579, 0.073482, 0.062337, 0.061486, 0.07188, 0.066051, 0.069517, 0.057996, 0.137421, 0.130598, 0.091443, 0.094431, 0.106629, 0.391542]"
Ic1cccnc1Oc1cnc2ccoc2c1,"[-0.051648, -0.098918, -0.042717, -0.168281, 0.120479, -0.392368, 0.389662, -0.254049, 0.224396, -0.019894, -0.327769, 0.1447, -0.278366, 0.06357, -0.162466, 0.178942, -0.24425, 0.125427, 0.12684, 0.094423, 0.112101, 0.164727, 0.125045, 0.170415]"
CNc1nc(N(C)C)c(C(=O)C(=NOC)C(=O)OC)s1,"[-0.167694, -0.287511, 0.345203, -0.529671, 0.34551, -0.007607, -0.216542, -0.219829, -0.298436, 0.374213, -0.495354, -0.040181, -0.143347, -0.099865, -0.16289, 0.568088, -0.50815, -0.233661, -0.126938, -0.04704, 0.104246, 0.120112, 0.100237, 0.31247, 0.111654, 0.101704, 0.112167, 0.114299, 0.118585, 0.10485, 0.102705, 0.114898, 0.105939, 0.106742, 0.107144, 0.113949]"
Cc1ccc(-n2ncc(CN)c2C(C)C)cc1Br,"[-0.376265, 0.128567, -0.131186, -0.148774, 0.155495, 0.085808, -0.340598, -0.0625, -0.123145, 0.064469, -0.695544, 0.046818, 0.092284, -0.359277, -0.362548, -0.202238, 0.05905, -0.11339, 0.123334, 0.123819, 0.128211, 0.121217, 0.129897, 0.122267, 0.073534, 0.058531, 0.274777, 0.282587, 0.064614, 0.104547, 0.110324, 0.103754, 0.108939, 0.100674, 0.111517, 0.140431]"
CC1=CC2=NC(=O)C(c3ccccc3)C(=O)N2C=C1,"[-0.383137, 0.246643, -0.283559, 0.404201, -0.588096, 0.578493, -0.520996, -0.287667, 0.109504, -0.145243, -0.081611, -0.100825, -0.082944, -0.142778, 0.547669, -0.465574, -0.144465, 0.059952, -0.229879, 0.136732, 0.136375, 0.132243, 0.153041, 0.150991, 0.104162, 0.105944, 0.104037, 0.10775, 0.112828, 0.126905, 0.139306]"
O=C1N(CCOC)C(=O)[C@H](C(=O)NCCOC)C1=NN,"[-0.493631, 0.453353, -0.200751, -0.040598, 0.036325, -0.251531, -0.134379, 0.517333, -0.499885, -0.286065, 0.560152, -0.541876, -0.430722, 0.007609, 0.038617, -0.261404, -0.137071, -0.01281, -0.072342, -0.441233, 0.099002, 0.098668, 0.05842, 0.05909, 0.081049, 0.101419, 0.080111, 0.153334, 0.300202, 0.085545, 0.080635, 0.054367, 0.051959, 0.100231, 0.079003, 0.079046, 0.309375, 0.319454]"
O=C(Cn1ncc(=O)c2ccccc12)Oc1c(Cl)cccc1Cl,"[-0.479419, 0.612969, -0.200273, 0.105152, -0.17493, -0.082904, 0.381994, -0.504437, -0.101474, -0.072781, -0.108953, -0.045956, -0.188218, 0.136033, -0.282737, 0.134782, 0.072376, -0.083462, -0.15543, -0.06083, -0.149462, 0.072731, -0.074287, 0.139398, 0.134306, 0.119988, 0.118824, 0.115333, 0.110619, 0.120385, 0.136013, 0.121403, 0.133247]"
CC1CC(NC2CC2)c2cccc(F)c2S1(=O)=O,"[-0.344901, -0.079328, -0.209362, 0.114041, -0.443659, 0.118801, -0.258051, -0.255409, 0.075639, -0.166302, -0.029969, -0.231399, 0.319447, -0.140821, -0.260882, 1.078022, -0.591783, -0.601313, 0.128475, 0.11609, 0.125364, 0.126606, 0.104901, 0.100544, 0.0663, 0.250862, 0.043643, 0.120702, 0.112955, 0.110687, 0.118873, 0.116296, 0.112641, 0.152291]"
Cn1c(CNc2ccccn2)c(C#N)c2ccccc12,"[-0.218636, 0.007299, 0.112875, -0.032707, -0.395643, 0.379082, -0.263563, -0.017737, -0.205226, 0.117455, -0.4376, -0.156475, 0.30037, -0.476314, -0.004521, -0.123802, -0.118905, -0.098483, -0.184925, 0.101987, 0.126425, 0.111771, 0.119738, 0.097469, 0.090264, 0.28421, 0.125134, 0.111934, 0.114868, 0.083314, 0.114846, 0.108058, 0.108125, 0.119312]"
Cn1nnc(=O)n1-c1ccccc1Br,"[-0.26856, 0.137377, -0.030015, -0.294729, 0.562707, -0.488259, -0.170636, 0.117823, -0.148144, -0.079383, -0.075042, -0.1252, 0.04489, -0.091689, 0.146454, 0.132541, 0.135215, 0.129101, 0.117466, 0.11845, 0.129635]"
Cc1c(C(=O)CSc2nnc(C3CC3)n2C)oc2ccccc12,"[-0.352155, 0.072747, 0.005616, 0.437629, -0.443119, -0.255619, -0.037376, 0.16421, -0.310718, -0.317103, 0.228323, -0.084009, -0.207863, -0.227559, -0.025259, -0.215209, -0.180186, 0.222825, -0.196802, -0.070946, -0.118893, -0.108643, -0.068079, 0.132229, 0.133433, 0.132859, 0.137024, 0.138551, 0.102086, 0.119892, 0.118687, 0.11614, 0.120394, 0.129888, 0.120803, 0.118319, 0.138941, 0.108238, 0.107396, 0.113312]"
C=CS(=O)(=O)[C@H]1C[C@@H](C(=O)OC)N[C@H]1c1cccc(F)c1,"[-0.16964, -0.236403, 1.094988, -0.612358, -0.579593, -0.182348, -0.186656, 0.050059, 0.562386, -0.542025, -0.235105, -0.126652, -0.447019, 0.103852, 0.068364, -0.176622, -0.057091, -0.239883, 0.315444, -0.167291, -0.259999, 0.154169, 0.152232, 0.148783, 0.119207, 0.109361, 0.10114, 0.085641, 0.107416, 0.107362, 0.113658, 0.274595, 0.067436, 0.10646, 0.108855, 0.137804, 0.129471]"
Nc1nc2c(c(C(=O)O)c1Br)CCCC2,"[-0.654005, 0.409159, -0.463042, 0.242704, -0.031325, -0.080765, 0.665088, -0.537144, -0.538239, -0.086505, -0.079033, -0.153759, -0.120087, -0.119546, -0.192875, 0.339091, 0.319387, 0.427953, 0.086132, 0.084163, 0.073411, 0.072619, 0.072299, 0.075098, 0.094168, 0.095053]"
CN(C)C1(CN2C(=O)c3ccccc3S2(=O)=O)CCCCC1,"[-0.22955, -0.159761, -0.22752, 0.190421, -0.07609, -0.31821, 0.487047, -0.489545, -0.047078, -0.072938, -0.066193, -0.069038, -0.063286, -0.11523, 1.13093, -0.54226, -0.532435, -0.200594, -0.117307, -0.119526, -0.116124, -0.201336, 0.077204, 0.101301, 0.101948, 0.078134, 0.09866, 0.103458, 0.086852, 0.099127, 0.1295, 0.119208, 0.121316, 0.128604, 0.083732, 0.078058, 0.065296, 0.065829, 0.061537, 0.06534, 0.063416, 0.064471, 0.078072, 0.084558]"
S(C1=NCCN1C(=O)OC)CC(=O)c1ccccc1,"[-0.018363, 0.292918, -0.451399, 0.011476, -0.031127, -0.227088, 0.66561, -0.567341, -0.277153, -0.12192, -0.283643, 0.476177, -0.448698, -0.045838, -0.092649, -0.097019, -0.075706, -0.099162, -0.105023, 0.082802, 0.083304, 0.086781, 0.084696, 0.105262, 0.112516, 0.105367, 0.147447, 0.129583, 0.11395, 0.112093, 0.107876, 0.110831, 0.113441]"
CCC(CCN(C)C)(OC(C)=O)c1ccccc1,"[-0.310258, -0.167833, 0.281291, -0.257816, -0.01636, -0.139411, -0.225193, -0.227938, -0.341699, 0.695531, -0.502554, -0.545017, 0.020281, -0.138576, -0.094186, -0.104959, -0.095964, -0.124001, 0.102825, 0.105232, 0.104905, 0.088529, 0.084256, 0.097781, 0.094614, 0.043586, 0.0585, 0.102701, 0.098573, 0.070982, 0.097431, 0.071329, 0.09763, 0.148091, 0.155037, 0.157669, 0.104015, 0.101207, 0.099955, 0.103501, 0.106318]"
O=C(Cn1nnc2ccccc12)Cn1nnc2ccccc12,"[-0.423963, 0.482149, -0.177444, 0.091651, -0.112485, -0.260822, 0.106206, -0.129674, -0.106556, -0.074855, -0.165097, 0.069096, -0.179563, 0.094444, -0.1127, -0.264389, 0.109342, -0.13245, -0.104928, -0.077329, -0.164888, 0.064941, 0.135818, 0.122518, 0.129727, 0.111713, 0.113102, 0.123399, 0.139467, 0.115359, 0.130187, 0.111564, 0.11306, 0.123401]"
O=C1NN=C(c2cc3c(cc2)NC(=O)C3(C)C)C(C)N1,"[-0.623987, 0.652714, -0.312571, -0.230904, 0.114354, 0.007346, -0.161227, -0.036332, 0.194229, -0.201663, -0.114001, -0.428877, 0.530145, -0.532086, 0.09583, -0.370194, -0.36721, 0.169874, -0.391251, -0.484748, 0.32382, 0.1191, 0.126886, 0.111879, 0.336539, 0.122723, 0.121671, 0.119048, 0.120622, 0.119788, 0.117724, 0.060279, 0.123511, 0.121174, 0.118961, 0.326833]"
Cc1cccc(Br)c1C(N)C(F)(F)F,"[-0.381621, 0.141014, -0.164667, -0.065062, -0.15405, 0.080812, -0.117808, -0.057914, 0.005067, -0.667495, 0.727631, -0.249357, -0.243663, -0.258297, 0.127407, 0.124603, 0.1239, 0.112175, 0.114258, 0.122382, 0.084161, 0.300562, 0.295963]"
s1c(N)c(C#N)c(COC(=O)C2=COCCO2)c1C(=O)OCC,"[0.051928, 0.256224, -0.593586, -0.174258, 0.301817, -0.469826, 0.085962, 0.037116, -0.291671, 0.538337, -0.500427, -0.046257, 0.021734, -0.175801, 0.010577, 0.017449, -0.225392, -0.232523, 0.576661, -0.529436, -0.28991, 0.125187, -0.366662, 0.355404, 0.360704, 0.101557, 0.099353, 0.123161, 0.084975, 0.094681, 0.075046, 0.097632, 0.065442, 0.066736, 0.115881, 0.1176, 0.114584]"
CN(CC1=Nc2c(cc(N)[nH]c2=S)NC1)c1ccc(C(=O)O)cc1,"[-0.232602, -0.096506, -0.117447, 0.226587, -0.35888, -0.033154, 0.260176, -0.460657, 0.488909, -0.656727, -0.343489, 0.261282, -0.758753, -0.296819, -0.041461, 0.201697, -0.219736, -0.064633, -0.136001, 0.64459, -0.609333, -0.558428, -0.061904, -0.208518, 0.125311, 0.11253, 0.09777, 0.118294, 0.096123, 0.16607, 0.367682, 0.36334, 0.327623, 0.314407, 0.080237, 0.095124, 0.125951, 0.118306, 0.43072, 0.115292, 0.117031]"
S(=O)(=O)(c1ccc(C)cc1)/C(C(=O)OC)=C/Nc1nc(C)ccc1,"[1.075004, -0.562612, -0.585063, -0.121596, -0.079668, -0.152905, 0.181372, -0.383792, -0.153892, -0.08722, -0.392902, 0.616338, -0.498189, -0.258399, -0.12747, 0.162759, -0.303505, 0.373278, -0.464618, 0.346149, -0.408388, -0.241218, -0.006099, -0.257602, 0.12129, 0.120045, 0.121587, 0.123885, 0.127024, 0.116551, 0.1199, 0.104011, 0.108414, 0.11235, 0.104392, 0.293605, 0.130801, 0.127726, 0.132154, 0.126476, 0.111425, 0.1286]"
O=C1OC/C(=C\C=C/C=C/C)C=C1CCC(=O)NO,"[-0.515289, 0.559804, -0.273769, 0.039351, 0.02916, -0.094656, -0.120486, -0.098991, -0.135134, -0.017738, -0.329435, -0.123151, -0.063425, -0.120318, -0.252535, 0.528545, -0.557345, -0.266769, -0.395064, 0.079364, 0.07779, 0.108926, 0.105932, 0.103649, 0.097163, 0.089546, 0.111534, 0.116747, 0.113864, 0.131964, 0.092398, 0.099663, 0.108638, 0.120384, 0.279798, 0.369887]"
Cc1ccc(S(=O)(=O)NC(C#N)C(C)(C)C)cc1,"[-0.383555, 0.194483, -0.154842, -0.065505, -0.12777, 1.169, -0.569538, -0.581469, -0.556348, 0.088133, 0.267306, -0.440772, 0.233565, -0.397405, -0.38547, -0.392341, -0.070349, -0.153681, 0.124522, 0.12418, 0.127855, 0.121389, 0.116847, 0.312955, 0.106261, 0.122485, 0.116721, 0.116317, 0.112343, 0.119314, 0.106232, 0.127176, 0.11309, 0.116897, 0.123885, 0.118089]"
NCc1cc(F)c(N)c(I)c1,"[-0.687009, 0.043448, 0.083456, -0.255766, 0.189982, -0.143992, 0.158143, -0.633284, -0.0481, -0.081427, -0.19503, 0.284792, 0.283167, 0.045144, 0.064779, 0.135445, 0.329431, 0.311609, 0.115212]"
COc1ncnc2c1CN(CC(O)COCc1ccco1)CC2,"[-0.131926, -0.200992, 0.394673, -0.473426, 0.268388, -0.454411, 0.274768, -0.159822, -0.038202, -0.18131, -0.08815, 0.194656, -0.574255, -0.018734, -0.288715, -0.013607, 0.180664, -0.23779, -0.189396, 0.032542, -0.169175, -0.023694, -0.221081, 0.105813, 0.102274, 0.110956, 0.079198, 0.060088, 0.070741, 0.081746, 0.064689, 0.028938, 0.373867, 0.069788, 0.063734, 0.08067, 0.086762, 0.148618, 0.133262, 0.113306, 0.0521, 0.077816, 0.108712, 0.105918]"
CCOC(=O)c1sc2c(F)cc(F)cc2c1C1CCNCC1,"[-0.366564, 0.125598, -0.287685, 0.596321, -0.533435, -0.186296, 0.051799, -0.137866, 0.301749, -0.143212, -0.351394, 0.32871, -0.159632, -0.279733, 0.068277, 0.051113, 0.001755, -0.183914, 0.023393, -0.466891, 0.033377, -0.170988, 0.117342, 0.120768, 0.117277, 0.071656, 0.070674, 0.187668, 0.130222, 0.069213, 0.080575, 0.08709, 0.048864, 0.069584, 0.248118, 0.038633, 0.052798, 0.088773, 0.086263]"
Cc1nc(Br)c(CC#N)c(C(F)(F)F)n1,"[-0.442507, 0.511959, -0.402731, 0.246497, -0.055985, -0.006091, -0.194353, 0.324238, -0.44599, 0.059281, 0.72958, -0.228815, -0.234045, -0.236422, -0.384595, 0.150419, 0.156474, 0.150779, 0.152851, 0.149454]"
CN(C1(CN)CCCC1)S(=O)(=O)C1CCOCC1,"[-0.208681, -0.324988, 0.211878, -0.023429, -0.655382, -0.216254, -0.116883, -0.121748, -0.199333, 1.092473, -0.567739, -0.580473, -0.121001, -0.192556, 0.079888, -0.305756, 0.071443, -0.187017, 0.110269, 0.125354, 0.089029, 0.085833, 0.064109, 0.271608, 0.274274, 0.086286, 0.084514, 0.067305, 0.071497, 0.062425, 0.07291, 0.088334, 0.090642, 0.099978, 0.099326, 0.083094, 0.046861, 0.072557, 0.049442, 0.069803, 0.094, 0.106108]"
CC(N)C1CCCCN1CC(=O)N(C)C1=CCCC1,"[-0.406321, 0.212536, -0.699419, 0.062453, -0.175467, -0.112918, -0.15237, -0.028561, -0.212425, -0.178953, 0.495506, -0.522629, -0.129977, -0.220043, 0.152317, -0.264123, -0.099181, -0.10673, -0.18579, 0.110095, 0.101987, 0.107092, 0.037174, 0.27961, 0.263347, 0.056836, 0.073359, 0.076276, 0.067362, 0.064309, 0.073613, 0.067563, 0.059263, 0.063124, 0.107134, 0.076138, 0.103132, 0.103476, 0.123915, 0.11285, 0.065847, 0.065436, 0.070653, 0.069798, 0.08336, 0.089346]"
CCc1ccc2c(C)nc(NC3=NC(C)(C)CC(C)=N3)nc2c1,"[-0.320852, -0.119612, 0.138562, -0.170964, -0.097762, -0.111079, 0.347218, -0.409918, -0.464773, 0.546319, -0.457004, 0.532898, -0.542758, 0.369036, -0.401278, -0.406427, -0.320591, 0.421077, -0.424737, -0.484298, -0.526915, 0.262188, -0.244675, 0.101853, 0.103499, 0.104255, 0.0812, 0.079757, 0.111958, 0.102539, 0.136608, 0.135793, 0.135044, 0.329361, 0.114045, 0.113696, 0.114095, 0.116892, 0.118986, 0.115622, 0.120331, 0.116535, 0.139532, 0.141134, 0.131768, 0.121844]"
O=C(OC)[C@H](NC(=O)[C@H]1NC(=O)N(C)C(=O)C1)Cc1nc[nH]c1,"[-0.524731, 0.557188, -0.240606, -0.127531, 0.039786, -0.42799, 0.522217, -0.52408, 0.068878, -0.469063, 0.636663, -0.585744, -0.208922, -0.201363, 0.551608, -0.531746, -0.322007, -0.220158, 0.152519, -0.4476, 0.145305, -0.246445, -0.134009, 0.107865, 0.101077, 0.116109, 0.104947, 0.301492, 0.078064, 0.31616, 0.123594, 0.114563, 0.113206, 0.138162, 0.141029, 0.117166, 0.106679, 0.106333, 0.31797, 0.133412]"
CC(C)Cc1nc(C(N)C(C)C)n2c1sc1ccccc21,"[-0.36412, 0.137952, -0.369183, -0.203796, 0.126888, -0.446801, 0.24339, 0.099739, -0.693983, 0.088785, -0.360505, -0.368988, -0.092657, -0.029656, 0.009739, -0.019344, -0.11859, -0.107055, -0.088208, -0.173767, 0.151325, 0.099762, 0.095167, 0.102583, 0.046728, 0.100682, 0.101894, 0.10197, 0.092445, 0.089763, 0.03001, 0.280113, 0.280116, 0.057219, 0.102846, 0.110879, 0.10356, 0.105335, 0.101647, 0.107363, 0.124755, 0.113313, 0.111905, 0.118776]"
O=Cc1cccn1C1CCN(Cc2ccccc2)CC1,"[-0.484747, 0.280156, -0.011662, -0.187336, -0.200457, -0.040933, -0.010111, 0.118975, -0.209652, -0.026276, -0.227128, -0.080901, 0.086262, -0.14452, -0.105129, -0.113401, -0.10016, -0.158753, -0.011182, -0.200581, 0.050842, 0.136018, 0.137808, 0.127408, 0.064011, 0.094669, 0.100728, 0.083084, 0.050103, 0.080467, 0.059082, 0.10612, 0.108132, 0.106194, 0.105129, 0.108428, 0.060146, 0.053531, 0.09266, 0.102975]"
COC1=CC2(F)CC(C#N)(C3C=CC=CC3)CC2=CC1,"[-0.136946, -0.217256, 0.288314, -0.429925, 0.34988, -0.235029, -0.286378, 0.10211, 0.273441, -0.463502, -0.012317, -0.13747, -0.096836, -0.13318, -0.080154, -0.155059, -0.205057, -0.006783, -0.124896, -0.205334, 0.092955, 0.09802, 0.109225, 0.146649, 0.123537, 0.122162, 0.075976, 0.096963, 0.106592, 0.10474, 0.093762, 0.092516, 0.090398, 0.107059, 0.111389, 0.109336, 0.110937, 0.120161]"
Clc1c(O)c(C=Nn2c(=O)cc(C)cc2C)cc(Cl)c1,"[-0.088078, 0.030778, 0.231736, -0.458526, -0.030133, 0.086492, -0.206398, -0.002034, 0.476906, -0.600711, -0.370339, 0.249898, -0.384643, -0.335702, 0.257094, -0.409155, -0.172137, 0.145121, -0.134557, -0.190656, 0.403174, 0.115166, 0.14429, 0.133478, 0.128672, 0.134472, 0.141116, 0.135416, 0.146213, 0.13943, 0.129187, 0.154429]"
O=C1NC2(Oc3ccccc31)C(=O)Nc1ccc(Br)cc12,"[-0.547231, 0.565913, -0.498203, 0.298707, -0.274048, 0.268693, -0.20688, -0.043694, -0.126288, -0.059212, -0.178149, 0.490084, -0.477821, -0.417565, 0.208215, -0.179046, -0.111058, 0.089773, -0.133982, -0.125939, -0.111253, 0.345393, 0.140365, 0.112491, 0.111666, 0.121272, 0.35346, 0.133623, 0.126222, 0.124493]"
O=C1O[C@@H]2C=C1[C@@H](OC(=O)C)C[C@@H]1O[C@@]1(C)C[C@@H]1OC(=O)[C@H](C)[C@@H]21,"[-0.473359, 0.565581, -0.332594, 0.172797, -0.125302, -0.138166, 0.233096, -0.332183, 0.690956, -0.545196, -0.49829, -0.228898, 0.077684, -0.325054, 0.273564, -0.423742, -0.275219, 0.182421, -0.314651, 0.589475, -0.50918, -0.069023, -0.342901, -0.127626, 0.042127, 0.132355, 0.065834, 0.157389, 0.155587, 0.168986, 0.119183, 0.102845, 0.067728, 0.130774, 0.12846, 0.140731, 0.111834, 0.129024, 0.051695, 0.112863, 0.116863, 0.1222, 0.118593, 0.100738]"
O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1S(=O)(=O)O,"[-0.587842, 0.557386, -0.353158, 0.229493, -0.170475, -0.100954, 0.138051, -0.129328, -0.165473, -0.026366, 0.139056, 0.036177, -0.109301, -0.088764, -0.098344, -0.08782, -0.133753, -0.329909, 1.292707, -0.583343, -0.609006, -0.610991, 0.358945, 0.150221, 0.141472, 0.12769, 0.117402, 0.111624, 0.112068, 0.112943, 0.121843, 0.437752]"
O=C1O[C@H]2[C@@H](C1=C)C[C@@H]1[C@@](C)([C@H]1CC[C@H](O)C)C2,"[-0.531849, 0.566107, -0.3126, 0.191225, -0.067881, -0.028793, -0.278808, -0.148541, -0.107066, 0.137789, -0.37343, -0.10267, -0.130548, -0.186669, 0.304023, -0.600585, -0.420305, -0.237024, 0.048447, 0.085058, 0.148617, 0.147194, 0.087827, 0.075833, 0.086925, 0.108725, 0.107327, 0.108644, 0.085223, 0.068342, 0.071624, 0.084552, 0.081072, 0.012418, 0.378503, 0.115827, 0.112173, 0.118574, 0.100811, 0.093906]"
NC(Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1,"[-0.680301, 0.137195, -0.231285, 0.116672, -0.150731, -0.092561, -0.116071, -0.095595, -0.161581, 0.216337, -0.563546, 0.012335, -0.123883, -0.102283, -0.103151, -0.101361, -0.131885, 0.027275, -0.122499, -0.098148, -0.108401, -0.098874, -0.125662, 0.27451, 0.281848, 0.032193, 0.092831, 0.093442, 0.106361, 0.101037, 0.102803, 0.102598, 0.109137, 0.381274, 0.105812, 0.104094, 0.098888, 0.102328, 0.09725, 0.10865, 0.099853, 0.100639, 0.100921, 0.101529]"
NC1Cc2nc(-c3ccccc3Br)cn2C1,"[-0.725815, 0.219645, -0.258102, 0.293079, -0.491474, 0.114638, 0.019649, -0.121067, -0.101216, -0.086458, -0.142915, 0.082154, -0.131596, -0.180824, -0.011943, -0.077753, 0.292808, 0.293877, 0.021494, 0.112976, 0.119329, 0.11039, 0.106991, 0.110756, 0.12204, 0.137809, 0.082453, 0.089075]"
S(=O)(=O)(N)c1sc2c(c1)NCC1(S2(=O)=O)CC1,"[1.249001, -0.577412, -0.572112, -0.813692, -0.184841, 0.181751, -0.317798, 0.248168, -0.181129, -0.364774, -0.006752, -0.040909, 1.07474, -0.584831, -0.575352, -0.235691, -0.213548, 0.360939, 0.368909, 0.162549, 0.298886, 0.102983, 0.077523, 0.13308, 0.138309, 0.135776, 0.136224]"
O=c1n([C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])C2)cc(N(C)C)c(=O)[nH]1,"[-0.557999, 0.636488, -0.196679, 0.308654, -0.335804, 0.136435, 0.045805, -0.540294, 0.107355, -0.325907, 0.399478, -0.268069, -0.262205, -0.002053, -0.060985, -0.131829, -0.227502, -0.227624, 0.524168, -0.530752, -0.479277, 0.059172, 0.058032, 0.055894, 0.057175, 0.378182, 0.078892, 0.125855, 0.114778, 0.134565, 0.102201, 0.098676, 0.089054, 0.099637, 0.088565, 0.101082, 0.346835]"
CCOC(=O)Cn1ncn2c(nc3ccccc23)c1=O,"[-0.366079, 0.126674, -0.292488, 0.600696, -0.526438, -0.199046, 0.05464, -0.27656, 0.123486, -0.047258, 0.180224, -0.406697, 0.155862, -0.146112, -0.101149, -0.082433, -0.174865, 0.092019, 0.388345, -0.488098, 0.117975, 0.117391, 0.115576, 0.066849, 0.070732, 0.137211, 0.147738, 0.128905, 0.131975, 0.112178, 0.10882, 0.129924]"
S(N)c1ncnc2n(CCCCCC)cnc12,"[0.103934, -0.652977, 0.150079, -0.420824, 0.261209, -0.44126, 0.261832, -0.072948, -0.016342, -0.152555, -0.123019, -0.129794, -0.074749, -0.328369, 0.142754, -0.405267, 0.022482, 0.323069, 0.321906, 0.082516, 0.082891, 0.091471, 0.077562, 0.081856, 0.071978, 0.071527, 0.068652, 0.064508, 0.062572, 0.061965, 0.095609, 0.097061, 0.096556, 0.124115]"
Cc1ccc(CN2CCN(C(=O)C(C)C)CC3(CCCC(=O)N3)C2)o1,"[-0.406901, 0.275938, -0.28297, -0.237179, 0.191201, -0.105093, -0.15614, -0.052407, -0.046867, -0.156857, 0.470614, -0.560587, 0.008671, -0.348438, -0.349432, -0.109886, 0.238521, -0.20979, -0.097989, -0.257166, 0.58959, -0.630654, -0.453743, -0.128416, -0.219432, 0.128876, 0.137239, 0.133646, 0.147903, 0.144241, 0.088331, 0.079671, 0.088304, 0.064901, 0.066963, 0.062521, 0.063806, 0.105767, 0.107639, 0.110841, 0.112987, 0.116598, 0.102047, 0.102146, 0.074886, 0.080136, 0.094436, 0.079554, 0.064255, 0.114843, 0.11818, 0.302716, 0.081181, 0.0608]"
CN1CCC(CN)(N(C)Cc2ccc(Cl)s2)C1,"[-0.227475, -0.159823, -0.009969, -0.219335, 0.187901, 0.00546, -0.657398, -0.193346, -0.22107, -0.060383, 0.031548, -0.163238, -0.19091, 0.049606, -0.083317, 0.008935, -0.10287, 0.097194, 0.099699, 0.072753, 0.051852, 0.048024, 0.086858, 0.090827, 0.068473, 0.039515, 0.269858, 0.278817, 0.072888, 0.093054, 0.091323, 0.065834, 0.079133, 0.127581, 0.142278, 0.057083, 0.07264]"
O=c1oc2c3c(c(CC)ccc3)ccc2c(NCC(=O)N(OC)C)c1,"[-0.563495, 0.608772, -0.257515, 0.232961, -0.033317, 0.030983, 0.063018, -0.114522, -0.32256, -0.147908, -0.091904, -0.128743, -0.160674, -0.103034, -0.124018, 0.293422, -0.317117, -0.107901, 0.470243, -0.487377, -0.039485, -0.162865, -0.161659, -0.259426, -0.475055, 0.082952, 0.082305, 0.105614, 0.102501, 0.102485, 0.107156, 0.109488, 0.115306, 0.105429, 0.108832, 0.282781, 0.112025, 0.107176, 0.092882, 0.117159, 0.097875, 0.114961, 0.1366, 0.121319, 0.154329]"
Cc1cc2c(c(=O)o1)C(c1cccs1)c1c(cc(C)oc1=O)O2,"[-0.430367, 0.39902, -0.399703, 0.310055, -0.247084, 0.564806, -0.526945, -0.256493, 0.033271, 0.00184, -0.179009, -0.115177, -0.194537, 0.079684, -0.250588, 0.310899, -0.398953, 0.399791, -0.431264, -0.257642, 0.565749, -0.52612, -0.178893, 0.150521, 0.149753, 0.143164, 0.17097, 0.1014, 0.124823, 0.121448, 0.150802, 0.171469, 0.15018, 0.150366, 0.142766]"
CCC(OC(=O)c1ccco1)n1nnc2ccccc12,"[-0.320212, -0.168436, 0.281066, -0.327131, 0.546902, -0.513671, 0.037751, -0.146849, -0.199662, 0.072233, -0.125169, 0.000552, -0.081, -0.265168, 0.106479, -0.128534, -0.11273, -0.074731, -0.171524, 0.077617, 0.106231, 0.106517, 0.114239, 0.09869, 0.105644, 0.069121, 0.157023, 0.151431, 0.123202, 0.128559, 0.112456, 0.112004, 0.127101]"
CC(C)c1sc(Cl)nc1C(=O)NCCCn1ccnc1,"[-0.362108, 0.102748, -0.360966, -0.020993, 0.053766, 0.19645, -0.044545, -0.366695, 0.02546, 0.531335, -0.584715, -0.400431, 0.030705, -0.183039, -0.025569, 0.010398, -0.143526, -0.053637, -0.416944, 0.076728, 0.116783, 0.108521, 0.113106, 0.081545, 0.114624, 0.10792, 0.106471, 0.314622, 0.06328, 0.077758, 0.090072, 0.093323, 0.094886, 0.088079, 0.133861, 0.118059, 0.11267]"
O=c1c(N2CCOCC2)nc2ccccc2n1CC1CCCCO1,"[-0.519776, 0.397168, 0.212732, -0.115136, -0.075883, 0.041592, -0.313084, 0.049575, -0.068623, -0.431197, 0.14672, -0.166743, -0.114557, -0.099616, -0.176867, 0.099371, -0.093384, -0.104759, 0.182648, -0.203918, -0.106965, -0.163361, 0.072537, -0.311086, 0.082153, 0.094779, 0.04863, 0.081273, 0.054083, 0.072832, 0.079717, 0.097697, 0.118676, 0.104835, 0.104444, 0.103943, 0.098564, 0.095334, 0.052236, 0.095468, 0.084835, 0.071804, 0.072391, 0.071937, 0.074565, 0.067625, 0.034793]"
CS(=O)(=O)c1snc2c1S(=O)(=O)CCC2,"[-0.533371, 1.164293, -0.587172, -0.546259, -0.172347, 0.277913, -0.362868, 0.269287, -0.174594, 1.117326, -0.579485, -0.587961, -0.307259, -0.104061, -0.196192, 0.203207, 0.182523, 0.190033, 0.165264, 0.146056, 0.105762, 0.093725, 0.120527, 0.115653]"
c1cnc(NCCN2CCOCC2)c(C2=NCCN2)c1,"[-0.216364, 0.117012, -0.407995, 0.366417, -0.375316, 0.005385, -0.065572, -0.210779, -0.075782, 0.034928, -0.302948, 0.034641, -0.085146, -0.165619, 0.36552, -0.475118, 0.006902, 0.002305, -0.44083, -0.050112, 0.116277, 0.083299, 0.264698, 0.077277, 0.066217, 0.048653, 0.076359, 0.080632, 0.071142, 0.04779, 0.073622, 0.048209, 0.072856, 0.079571, 0.070986, 0.069617, 0.072937, 0.060533, 0.067058, 0.28541, 0.105328]"
Cc1oc(C)c2c(=O)cc(-c3cccs3)cc(O)c12,"[-0.407983, 0.281862, -0.193558, 0.283091, -0.413819, -0.203662, 0.473748, -0.506276, -0.303098, 0.165131, -0.008211, -0.173123, -0.115277, -0.201778, 0.063977, -0.349417, 0.353401, -0.472108, -0.166365, 0.140963, 0.136821, 0.136944, 0.135511, 0.141644, 0.145485, 0.122621, 0.130627, 0.126334, 0.151357, 0.124537, 0.40062]"
FC(F)(F)Cn1nc(C2CC2)nc1-c1cccn1C1CC1,"[-0.248296, 0.76838, -0.243948, -0.245472, -0.258793, 0.106396, -0.378707, 0.326193, -0.0738, -0.214566, -0.218181, -0.491321, 0.231917, 0.007901, -0.204235, -0.206669, -0.086149, -0.008473, 0.072784, -0.241184, -0.244781, 0.161913, 0.145974, 0.108575, 0.118463, 0.11489, 0.114525, 0.115305, 0.140784, 0.129, 0.119151, 0.075247, 0.124609, 0.132129, 0.128129, 0.122312]"
CC12CN3CC(C)(CN(C1)C3(C)Cc1ccccc1)C2O,"[-0.379248, 0.066593, -0.077581, -0.295294, -0.073637, 0.089064, -0.373632, -0.085237, -0.271934, -0.077551, 0.342115, -0.422582, -0.261032, 0.127254, -0.153091, -0.094521, -0.117033, -0.100751, -0.158189, 0.155621, -0.551849, 0.117028, 0.109406, 0.102462, 0.073927, 0.072836, 0.072829, 0.078699, 0.113238, 0.106106, 0.107171, 0.071776, 0.072579, 0.077036, 0.071703, 0.128843, 0.123897, 0.116683, 0.102071, 0.094435, 0.101689, 0.098036, 0.099468, 0.099659, 0.10532, 0.024681, 0.370938]"
O=c1c(=Cc2ccncc2)sc2n1CN(c1ccc(F)cc1)CN=2,"[-0.497516, 0.505837, -0.097124, -0.106426, 0.14888, -0.192536, 0.105714, -0.349067, 0.099734, -0.187823, -0.00681, 0.293676, -0.212173, 0.106616, -0.249479, 0.158537, -0.15384, -0.214762, 0.28418, -0.169931, -0.215584, -0.163571, 0.131336, -0.432166, 0.141027, 0.127844, 0.087838, 0.089326, 0.127285, 0.065614, 0.096908, 0.127529, 0.142656, 0.142526, 0.115678, 0.083571, 0.066496]"
CC1(C)C[C@H]2C[C@](C)(CN2C(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)C1,"[-0.390217, 0.236193, -0.389551, -0.233671, 0.122428, -0.241075, 0.182082, -0.385344, -0.077629, -0.180288, 0.433231, -0.55567, 0.127223, -0.210677, -0.170717, 0.008068, -0.359425, 0.562149, -0.506824, -0.306813, 0.13564, -0.37565, -0.390766, -0.236261, 0.10599, 0.105587, 0.103489, 0.107052, 0.106697, 0.102722, 0.082979, 0.086517, 0.06077, 0.102013, 0.093208, 0.110649, 0.111011, 0.107184, 0.08035, 0.084931, 0.10713, 0.103749, 0.099593, 0.0966, 0.122049, 0.120884, 0.118116, 0.117403, 0.125008, 0.115051, 0.116842, 0.122351, 0.125246, 0.082749, 0.079645]"
Nc1nc2nnnn2c2c1C1(CCCC1)Cc1ccccc1-2,"[-0.60999, 0.452522, -0.509309, 0.40861, -0.386297, -0.062958, -0.166141, 0.009274, 0.159692, -0.181119, 0.151134, -0.186638, -0.126488, -0.121496, -0.186304, -0.231874, 0.095041, -0.157087, -0.073197, -0.103821, -0.101274, -0.020176, 0.357699, 0.321389, 0.078085, 0.088448, 0.063542, 0.081784, 0.072172, 0.074883, 0.078107, 0.089331, 0.104408, 0.099334, 0.11383, 0.107478, 0.113349, 0.104053]"
NS(=O)(=O)c1ccsc1CN1CCOC1=O,"[-0.814965, 1.251149, -0.585838, -0.6002, -0.189771, -0.11675, -0.175993, 0.128541, 0.028659, -0.047484, -0.224948, -0.060157, 0.059837, -0.312309, 0.656269, -0.579406, 0.363313, 0.36455, 0.133644, 0.164165, 0.109081, 0.109768, 0.080538, 0.096251, 0.079195, 0.08286]"
Clc1ccc(C(=O)OC2CSSC2)cc1,"[-0.124113, 0.174698, -0.155906, -0.059527, -0.083764, 0.572799, -0.516405, -0.311254, 0.239572, -0.19149, -0.098668, -0.085619, -0.220731, -0.062603, -0.160023, 0.133129, 0.123367, 0.064987, 0.125962, 0.118649, 0.139372, 0.121914, 0.121817, 0.133837]"
Cc1cc(=O)c(O)c(CN2CCCCC2C)n1C(C)(C)CO,"[-0.406928, 0.277863, -0.376885, 0.375244, -0.536345, 0.082799, -0.441507, 0.057052, -0.07062, -0.207319, -0.030034, -0.1594, -0.117536, -0.190832, 0.162078, -0.389815, -0.200247, 0.283119, -0.413424, -0.424245, 0.03749, -0.527899, 0.142862, 0.130556, 0.128597, 0.148054, 0.371533, 0.045883, 0.092407, 0.062432, 0.060957, 0.066833, 0.077502, 0.063586, 0.064078, 0.075768, 0.077275, 0.038095, 0.1144, 0.106367, 0.112439, 0.122291, 0.118684, 0.117035, 0.12785, 0.124021, 0.113712, 0.059651, 0.075746, 0.378778]"
CC(C)(C)OC(=O)NCc1cnc(Br)s1,"[-0.425294, 0.455206, -0.438561, -0.437042, -0.379414, 0.724143, -0.588858, -0.484465, 0.015145, -0.026363, -0.018971, -0.335604, 0.150538, -0.040236, 0.071793, 0.121151, 0.122816, 0.12245, 0.126842, 0.126965, 0.122551, 0.119711, 0.125964, 0.125963, 0.313228, 0.103794, 0.099533, 0.127016]"
Cn1ccsc1=NC(=O)c1nn(-c2ccccc2)c2c1CCC2,"[-0.218429, 0.008369, -0.034694, -0.256315, 0.041612, 0.310996, -0.540696, 0.588143, -0.530539, 0.007267, -0.342601, 0.097033, 0.158323, -0.177579, -0.079261, -0.113316, -0.077872, -0.171732, 0.078863, -0.075999, -0.129563, -0.10163, -0.171815, 0.118963, 0.126016, 0.126767, 0.134244, 0.170317, 0.114057, 0.108068, 0.103022, 0.110087, 0.12258, 0.082015, 0.083185, 0.074291, 0.075325, 0.092088, 0.090412]"
CCCN1c2ccc(N)cc2N(CCO)CC12CCCC2,"[-0.325427, -0.106937, -0.024697, -0.239379, 0.067154, -0.176192, -0.269209, 0.294703, -0.680322, -0.348333, 0.115997, -0.149094, -0.082868, 0.090545, -0.540358, -0.108175, 0.210606, -0.199478, -0.119024, -0.115272, -0.207234, 0.100066, 0.09938, 0.099431, 0.070677, 0.073862, 0.069578, 0.055305, 0.10558, 0.114805, 0.314837, 0.314401, 0.114223, 0.08272, 0.084082, 0.06649, 0.040913, 0.354481, 0.072016, 0.084516, 0.084531, 0.082291, 0.06886, 0.062961, 0.068809, 0.064721, 0.087217, 0.076242]"
c1ccc2nn(CCCn3nc4ccccc4n3)nc2c1,"[-0.093112, -0.096364, -0.151425, 0.126066, -0.360181, 0.316269, -0.061806, -0.159788, -0.064482, 0.31636, -0.361881, 0.124264, -0.152483, -0.092303, -0.095135, -0.147395, 0.123391, -0.356959, -0.360293, 0.123986, -0.149989, 0.107541, 0.110268, 0.12405, 0.109886, 0.10902, 0.103187, 0.099888, 0.108171, 0.112162, 0.124969, 0.108827, 0.107853, 0.123041, 0.124397]"
CCOC(=O)C1=C(CSc2nncc3ccccc23)NC(=O)NC1,"[-0.365252, 0.123145, -0.287521, 0.566589, -0.549103, -0.251413, 0.286004, -0.225652, -0.050599, 0.140487, -0.224623, -0.201463, 0.010642, 0.056083, -0.125234, -0.072824, -0.067967, -0.119539, 0.015614, -0.443562, 0.686059, -0.637852, -0.435371, 0.052246, 0.114033, 0.115488, 0.114438, 0.066785, 0.06723, 0.127868, 0.141563, 0.106864, 0.119767, 0.111356, 0.115473, 0.114463, 0.34193, 0.325092, 0.072831, 0.065925]"
CCn1ncc(-c2ccno2)c1C(=O)Nc1cc(F)ccc1F,"[-0.352378, 0.002046, 0.177883, -0.265501, -0.046368, -0.102942, 0.215717, -0.271082, 0.042144, -0.217962, -0.075658, -0.068651, 0.517554, -0.511217, -0.389585, 0.158987, -0.293581, 0.293099, -0.161235, -0.213976, -0.188909, 0.183071, -0.142669, 0.110037, 0.11234, 0.125219, 0.094204, 0.090177, 0.135591, 0.170343, 0.143936, 0.274782, 0.164966, 0.141949, 0.147667]"
CCC(CC)(C(=O)O)c1ccc(OC)c(OC)c1,"[-0.322665, -0.108993, -0.029698, -0.113671, -0.32848, 0.641371, -0.563839, -0.535718, 0.063359, -0.160492, -0.214487, 0.134217, -0.190108, -0.132535, 0.158425, -0.200524, -0.128261, -0.246734, 0.099771, 0.101329, 0.104801, 0.070957, 0.077116, 0.082786, 0.079306, 0.109445, 0.105841, 0.10245, 0.417481, 0.106399, 0.120639, 0.108587, 0.09487, 0.097019, 0.091263, 0.091087, 0.094489, 0.123198]"
O=C1NC2=C(NC13CCNCC3)C(Br)N=C2,"[-0.544943, 0.499471, -0.374539, 0.018239, 0.084964, -0.378699, 0.171108, -0.223097, 0.017687, -0.443267, 0.035537, -0.221881, 0.132632, -0.151641, -0.437424, 0.078247, 0.337106, 0.291066, 0.093595, 0.103925, 0.06942, 0.055219, 0.238745, 0.035113, 0.061817, 0.101205, 0.103662, 0.124502, 0.122232]"
Cc1c(C)n2c3c(=O)n(CC(N)=O)c(=O)n(C)c3nc2n1C(C)C,"[-0.371496, 0.081098, 0.097278, -0.372665, -0.049727, -0.188337, 0.47247, -0.534702, -0.246706, -0.153256, 0.62671, -0.722025, -0.568466, 0.576915, -0.570686, -0.129567, -0.196569, 0.276198, -0.551903, 0.347209, -0.14931, 0.24095, -0.394391, -0.392867, 0.123426, 0.139082, 0.123406, 0.12229, 0.141319, 0.123908, 0.124388, 0.123973, 0.351237, 0.352069, 0.113305, 0.121029, 0.122606, 0.066612, 0.125925, 0.115435, 0.120594, 0.126279, 0.115684, 0.121279]"
N[C@@H](C(=O)NNC(=O)c1ccc([N+](=O)[O-])o1)c1ccccc1,"[-0.685503, 0.050314, 0.508702, -0.533181, -0.290475, -0.276181, 0.463643, -0.49641, 0.123053, -0.150164, -0.163435, 0.182965, 0.549537, -0.382987, -0.371621, -0.154188, 0.046242, -0.138008, -0.083682, -0.100284, -0.088625, -0.145482, 0.28592, 0.307667, 0.071593, 0.278498, 0.295065, 0.176338, 0.183772, 0.112408, 0.105311, 0.10579, 0.105181, 0.108229]"
O=C1CCc2cc3c(c4c5c(O)cccc5n1c24)CCNC3,"[-0.524939, 0.557976, -0.264368, -0.129499, 0.025323, -0.211205, 0.014508, 0.038344, -0.047744, -0.13626, 0.302379, -0.460977, -0.283239, -0.053682, -0.225899, 0.172279, -0.171151, 0.06977, -0.182359, 0.02151, -0.434911, -0.008797, 0.123711, 0.123108, 0.089336, 0.096074, 0.114322, 0.393626, 0.124009, 0.109567, 0.127827, 0.093686, 0.086839, 0.030438, 0.063726, 0.243727, 0.041526, 0.071421]"
CCN1C(=O)N2CN(c3ccccc3)CN3C(=O)N(CC)C1C23,"[-0.35974, 0.055178, -0.257723, 0.584336, -0.51566, -0.311505, 0.094113, -0.230578, 0.187736, -0.199681, -0.075859, -0.138556, -0.071053, -0.211452, 0.093148, -0.320402, 0.591028, -0.518156, -0.270377, 0.055864, -0.354238, 0.101445, 0.146747, 0.108907, 0.117242, 0.113033, 0.074274, 0.061089, 0.060289, 0.093326, 0.113839, 0.105595, 0.10456, 0.101928, 0.118754, 0.099537, 0.064667, 0.060355, 0.074559, 0.11156, 0.108398, 0.115931, 0.04561, 0.07193]"
NC(=O)c1cc(Br)sc1Br,"[-0.692575, 0.620942, -0.562975, -0.083124, -0.165737, 0.01143, -0.033466, 0.105635, -0.023804, -0.025219, 0.353633, 0.33713, 0.15813]"
COC1CCCC1n1c(N)cc2ccccc2c1=O,"[-0.13596, -0.282966, 0.157033, -0.190615, -0.101445, -0.189103, 0.087407, -0.213505, 0.402012, -0.666479, -0.424751, 0.138309, -0.167184, -0.077391, -0.133894, -0.087717, -0.123532, 0.474754, -0.544779, 0.087888, 0.082313, 0.100438, 0.05079, 0.08548, 0.076966, 0.070604, 0.063441, 0.078883, 0.09865, 0.078074, 0.303927, 0.338292, 0.138658, 0.11024, 0.103347, 0.104054, 0.107758]"
Clc1ccc(N(C(=O)C)CC(=O)C(=O)NNc2cocc2)cc1,"[-0.137043, 0.151374, -0.145224, -0.142338, 0.16273, -0.227761, 0.585955, -0.558338, -0.475132, -0.143699, 0.372131, -0.390882, 0.406085, -0.506556, -0.278067, -0.237505, 0.121015, -0.122033, -0.11837, 0.040448, -0.29554, -0.142544, -0.142914, 0.128666, 0.128177, 0.148933, 0.150402, 0.152562, 0.131394, 0.132823, 0.313487, 0.270094, 0.131756, 0.11654, 0.159146, 0.130683, 0.129542]"
O=C1O[C@@H]2[C@@H](C1=C)[C@H](OC(=O)C)/C=C(/C)[C@H](OC(=O)C)C/C=C(/C)C2,"[-0.554747, 0.578689, -0.316021, 0.201931, -0.157537, -0.024518, -0.260678, 0.216042, -0.324809, 0.693953, -0.551434, -0.509655, -0.27594, 0.116518, -0.369656, 0.174927, -0.297191, 0.694844, -0.585382, -0.502904, -0.192332, -0.185428, 0.144051, -0.384105, -0.226521, 0.054561, 0.111221, 0.148074, 0.151416, 0.067772, 0.165529, 0.156021, 0.171015, 0.119341, 0.121155, 0.121446, 0.118601, 0.05561, 0.165535, 0.153753, 0.165062, 0.102316, 0.093124, 0.093299, 0.117267, 0.118788, 0.113936, 0.10218, 0.110883]"
CC(C(=O)O)c1nc2c(n1C(C)(C)CO)CCC(N)C2,"[-0.317808, -0.163384, 0.671055, -0.56304, -0.551082, 0.256701, -0.485921, 0.109239, 0.032524, -0.127434, 0.29288, -0.4097, -0.412705, 0.040091, -0.494581, -0.16913, -0.171087, 0.215076, -0.72121, -0.215286, 0.118718, 0.110232, 0.108598, 0.114212, 0.416114, 0.117293, 0.122907, 0.124781, 0.117841, 0.122043, 0.128623, 0.070299, 0.052412, 0.374073, 0.07768, 0.083322, 0.083732, 0.082123, 0.015765, 0.281219, 0.280262, 0.087825, 0.094727]"
CCC(C)CS(=O)(=O)NC(C)c1nnc2ccccn12,"[-0.324795, -0.102249, 0.098801, -0.368999, -0.353917, 1.221736, -0.601523, -0.586579, -0.589109, 0.166381, -0.384286, 0.173669, -0.255673, -0.338972, 0.265446, -0.171478, -0.063397, -0.149559, 0.018093, -0.041179, 0.100898, 0.100795, 0.102489, 0.066567, 0.072764, 0.059021, 0.111525, 0.109406, 0.110433, 0.125884, 0.15157, 0.317231, 0.079528, 0.123637, 0.125621, 0.124518, 0.14574, 0.121171, 0.127484, 0.111307]"
Cc1oc(C(=O)O)cc1CS(=O)(=O)c1cccs1,"[-0.405863, 0.26158, -0.160598, 0.035957, 0.607495, -0.558933, -0.535661, -0.194319, -0.047241, -0.311297, 1.096767, -0.581255, -0.589677, -0.223289, -0.07848, -0.11226, -0.15496, 0.167419, 0.149392, 0.140415, 0.139959, 0.425392, 0.166402, 0.149605, 0.169822, 0.14284, 0.136648, 0.164139]"
Nc1cc2ccccc2c(=O)n1CCc1cccs1,"[-0.671968, 0.397901, -0.426377, 0.140898, -0.167042, -0.071167, -0.135912, -0.087118, -0.123078, 0.47006, -0.555428, -0.168233, -0.01793, -0.187064, 0.041793, -0.188358, -0.114996, -0.200943, 0.02982, 0.34644, 0.326083, 0.138786, 0.108133, 0.103169, 0.105338, 0.10965, 0.102095, 0.073051, 0.09547, 0.115532, 0.134932, 0.125486, 0.150981]"
Cc1cncc2cccc(NCCCN3CCOCC3)c12,"[-0.372975, 0.091949, -0.015646, -0.34851, 0.049462, 0.035133, -0.199851, -0.069225, -0.239547, 0.208219, -0.372882, 0.025053, -0.175264, -0.028359, -0.176326, -0.085789, 0.043616, -0.293429, 0.034152, -0.077776, -0.054638, 0.090507, 0.12379, 0.120709, 0.088566, 0.087273, 0.107427, 0.104097, 0.109991, 0.227816, 0.052961, 0.06341, 0.087681, 0.087954, 0.07379, 0.052343, 0.083668, 0.060168, 0.076597, 0.050972, 0.078667, 0.057106, 0.080023, 0.057118]"
COc1ccc(Cl)cc1CCN(C)C(=O)CO,"[-0.131849, -0.200133, 0.193504, -0.219503, -0.149587, 0.134795, -0.154265, -0.202707, 0.027067, -0.180934, -0.025425, -0.125579, -0.229975, 0.458325, -0.54998, -0.008916, -0.531402, 0.09681, 0.097972, 0.108531, 0.125204, 0.131171, 0.131887, 0.090075, 0.098074, 0.084414, 0.075562, 0.107408, 0.099897, 0.122901, 0.080732, 0.084232, 0.361694]"
Cc1c(-n2cnnc2)cc(C(=O)O)cc1-n1cnnc1,"[-0.378144, 0.051864, 0.115089, -0.027962, 0.075225, -0.260812, -0.262499, 0.074818, -0.154542, -0.038985, 0.64825, -0.548452, -0.532664, -0.150176, 0.117779, -0.042108, 0.082553, -0.262584, -0.261692, 0.080235, 0.134074, 0.139226, 0.137151, 0.14073, 0.13939, 0.137627, 0.42824, 0.138506, 0.138132, 0.14173]"
Clc1ccc(-c2c(-n3cncn3)cnc3ncnn23)cc1,"[-0.122845, 0.167325, -0.142843, -0.09342, 0.009763, 0.11462, -0.004494, 0.116656, 0.109791, -0.406895, 0.155674, -0.323203, 0.095713, -0.354568, 0.41112, -0.475333, 0.192865, -0.316546, 0.076511, -0.08858, -0.150807, 0.135828, 0.124235, 0.129735, 0.129484, 0.116335, 0.130662, 0.122938, 0.14028]"
OCC(O)C1NCCc2ccc(OC(F)F)c(O)c21,"[-0.572657, 0.040877, 0.18019, -0.561329, 0.084626, -0.475002, 0.016511, -0.195532, 0.086242, -0.182019, -0.192113, 0.098176, -0.340434, 0.6115, -0.238761, -0.242547, 0.177547, -0.463092, -0.09326, 0.384979, 0.061335, 0.054185, 0.039136, 0.380274, 0.069062, 0.252363, 0.067367, 0.062847, 0.093131, 0.08774, 0.114849, 0.134326, 0.056613, 0.402871]"
Cn1nc(C2CC2)c2c1CCc1c-2n[nH]c1C(=O)O,"[-0.245535, 0.162546, -0.400981, 0.159281, -0.043146, -0.224511, -0.225324, -0.185594, 0.087547, -0.161762, -0.120085, -0.026058, 0.129285, -0.267225, -0.120129, -0.066424, 0.63173, -0.551487, -0.55108, 0.11534, 0.123513, 0.130699, 0.091451, 0.110385, 0.110646, 0.112431, 0.107962, 0.093222, 0.097249, 0.092232, 0.096037, 0.309135, 0.428649]"
N[C@H](C[C@H](Cc1sc2ccccc2c1Cl)C(=O)O)C(=O)O,"[-0.678556, 0.073153, -0.191046, -0.099553, -0.162807, -0.00749, 0.001935, 0.0232, -0.135888, -0.094478, -0.103268, -0.117223, 0.00171, 0.018926, -0.066653, 0.656206, -0.548875, -0.559497, 0.632345, -0.569261, -0.536839, 0.292835, 0.289904, 0.091172, 0.086887, 0.093683, 0.099802, 0.112711, 0.109269, 0.122151, 0.109252, 0.109359, 0.104233, 0.421034, 0.421669]"
Fc1ccc2oc(Br)c(CC3CC3)c2c1,"[-0.168618, 0.286179, -0.225383, -0.157223, 0.192877, -0.1979, 0.140266, -0.04491, -0.055464, -0.140221, 0.003537, -0.244703, -0.239779, -0.008273, -0.262992, 0.142229, 0.141416, 0.092332, 0.090383, 0.075735, 0.112553, 0.107822, 0.101522, 0.109721, 0.148895]"
COc1ccccc1-c1nc2cccc(Cl)n2c1N,"[-0.120256, -0.253742, 0.203254, -0.208863, -0.084231, -0.116958, -0.106684, -0.035623, 0.044045, -0.479443, 0.290546, -0.195303, -0.06873, -0.240888, 0.224819, -0.083468, -0.120807, 0.252827, -0.674911, 0.102158, 0.090744, 0.085673, 0.12963, 0.10556, 0.107248, 0.110479, 0.141589, 0.117216, 0.147515, 0.306314, 0.330288]"
CCN(CC)CC(N)(CC)c1cccc(OC)c1,"[-0.353852, 0.01879, -0.181324, 0.016602, -0.363616, -0.08918, 0.241402, -0.734641, -0.152137, -0.323757, 0.075013, -0.164803, -0.076062, -0.232093, 0.26269, -0.219274, -0.128516, -0.280087, 0.100475, 0.108413, 0.104292, 0.055395, 0.037646, 0.054807, 0.051579, 0.110312, 0.104204, 0.100397, 0.054159, 0.07504, 0.283309, 0.28404, 0.073709, 0.070122, 0.092956, 0.09062, 0.100776, 0.09827, 0.100499, 0.125859, 0.09677, 0.094936, 0.105199, 0.11106]"
CC1=C(C(N)=O)C(c2cccs2)N(C)C(=O)N1C,"[-0.39326, 0.225798, -0.295623, 0.626462, -0.699714, -0.58625, 0.113432, -0.02615, -0.160375, -0.117766, -0.191729, 0.058924, -0.208532, -0.204107, 0.55645, -0.58256, -0.151196, -0.207496, 0.135872, 0.134607, 0.13121, 0.339986, 0.344253, 0.083433, 0.128834, 0.124259, 0.151629, 0.111463, 0.120517, 0.097846, 0.105701, 0.10432, 0.129763]"
C[C@@H]1CN2C[C@H]3CC[C@]4(O)CC(=O)C5=C4[C@@]4(CC5)C(=O)[C@@H]1C[C@@H]2[C@@]34C,"[-0.364032, 0.052583, -0.069479, -0.243907, -0.053467, -0.034455, -0.146725, -0.230964, 0.332253, -0.557264, -0.37704, 0.465977, -0.498084, -0.071414, 0.024282, -0.027935, -0.163282, -0.133113, 0.405524, -0.455544, -0.114034, -0.201234, 0.082744, 0.07678, -0.391003, 0.107104, 0.110825, 0.107471, 0.048306, 0.057522, 0.07645, 0.049879, 0.07394, 0.059884, 0.07951, 0.070419, 0.089003, 0.095362, 0.375769, 0.135039, 0.127299, 0.096777, 0.087748, 0.098587, 0.090477, 0.092143, 0.091335, 0.09476, 0.042786, 0.108788, 0.11779, 0.107863]"
Nc1cc(Cl)ncc1I,"[-0.615469, 0.346488, -0.331257, 0.318022, -0.136339, -0.399829, 0.101825, -0.139974, -0.069277, 0.322695, 0.343622, 0.155231, 0.104261]"
Cc1nc(-c2c(C)ccc(O)c2N)c2ccccc2n1,"[-0.434715, 0.478003, -0.457772, 0.273579, -0.15874, 0.114251, -0.367098, -0.186662, -0.239823, 0.196842, -0.494348, 0.164202, -0.634579, -0.07704, -0.094301, -0.101447, -0.062559, -0.171751, 0.23698, -0.46735, 0.143306, 0.136722, 0.135423, 0.120315, 0.11134, 0.117455, 0.107419, 0.124477, 0.399741, 0.320767, 0.313394, 0.107248, 0.111897, 0.110196, 0.124628]"
CN(C)C1CCC(NC(=O)NCc2cc(Cl)c(Cl)n2C)C1,"[-0.22363, -0.181259, -0.224984, 0.129617, -0.180362, -0.177726, 0.193331, -0.506547, 0.668495, -0.60118, -0.484138, -0.017317, 0.09126, -0.323358, 0.010078, -0.099442, 0.063256, -0.082953, 0.018236, -0.224642, -0.251366, 0.070709, 0.092502, 0.103118, 0.097686, 0.095882, 0.076371, 0.040773, 0.076755, 0.079803, 0.082613, 0.082853, 0.053817, 0.283274, 0.288674, 0.097923, 0.093056, 0.153314, 0.130681, 0.116529, 0.109914, 0.090831, 0.087552]"
S1SCCCC1Cc1c2nc(N)[nH]c(=O)c2[nH]c1,"[-0.130375, -0.110207, -0.13006, -0.113774, -0.156973, 0.037867, -0.17103, -0.060755, 0.143376, -0.53608, 0.58809, -0.708158, -0.466911, 0.510968, -0.588836, -0.093867, -0.223841, -0.042539, 0.091615, 0.10583, 0.076039, 0.083199, 0.082403, 0.087345, 0.077775, 0.088657, 0.094588, 0.336125, 0.34472, 0.345006, 0.315458, 0.124343]"
S([C@@H]1N(C(=O)N[C@@H](c2ccccc2)C)C(=O)C1)Cc1cnccc1,"[-0.153375, 0.118349, -0.303585, 0.656249, -0.567635, -0.478549, 0.18802, 0.042346, -0.13712, -0.092788, -0.109038, -0.087532, -0.146401, -0.388237, 0.5583, -0.493045, -0.322084, -0.18261, 0.068614, 0.044097, -0.344971, 0.084548, -0.144013, -0.097426, 0.091414, 0.294798, 0.06208, 0.10623, 0.10659, 0.106763, 0.102723, 0.109123, 0.118979, 0.115583, 0.120155, 0.155061, 0.153191, 0.111196, 0.121238, 0.08948, 0.086729, 0.120345, 0.116206]"
CN1CCc2c(c(C3(c4ccccc4)CC3)nn2CCC(=O)O)C1,"[-0.233116, -0.178377, -0.016047, -0.198158, 0.075513, -0.140596, 0.100351, 0.072157, 0.068087, -0.13797, -0.09692, -0.108812, -0.094988, -0.141716, -0.235524, -0.247725, -0.383061, 0.098184, -0.022575, -0.331981, 0.699248, -0.528683, -0.56911, -0.031199, 0.078721, 0.102252, 0.097396, 0.048551, 0.074531, 0.092689, 0.101716, 0.10902, 0.103169, 0.099085, 0.101196, 0.104124, 0.118195, 0.111273, 0.113612, 0.118294, 0.097596, 0.092794, 0.13698, 0.133862, 0.426742, 0.07117, 0.050048]"
S1(=O)(=O)N=C(C(=O)NC2CCCCC2)C=C(C)N1c1ccccc1,"[1.251817, -0.545961, -0.548818, -0.522493, 0.254759, 0.490008, -0.539723, -0.417926, 0.180018, -0.181053, -0.116551, -0.127222, -0.11589, -0.184693, -0.386434, 0.371767, -0.410131, -0.308724, 0.176929, -0.154324, -0.080773, -0.090848, -0.082938, -0.154491, 0.29464, 0.061057, 0.077366, 0.080916, 0.065541, 0.065628, 0.066539, 0.067342, 0.067863, 0.066244, 0.077634, 0.079626, 0.13956, 0.145047, 0.145248, 0.152023, 0.127192, 0.111696, 0.110478, 0.112789, 0.129265]"
Cc1cc(CC(N)c2ccccc2)n2ncnc2c1,"[-0.377683, 0.212844, -0.271353, 0.19398, -0.27016, 0.182737, -0.723553, 0.041142, -0.138311, -0.094407, -0.113012, -0.089991, -0.150884, 0.102684, -0.366848, 0.17312, -0.528961, 0.29422, -0.286337, 0.131112, 0.12669, 0.127198, 0.138793, 0.120116, 0.112655, 0.04719, 0.300337, 0.286968, 0.109691, 0.107962, 0.107564, 0.107145, 0.108354, 0.126904, 0.152093]"
CC(=O)c1cc(NC(=O)c2ccccc2)c(=O)n(N)c1C,"[-0.470042, 0.535316, -0.498819, -0.188311, -0.142692, 0.08003, -0.388188, 0.531918, -0.537336, -0.048218, -0.103504, -0.089756, -0.086674, -0.095566, -0.113412, 0.389985, -0.543687, 0.05095, -0.542707, 0.221919, -0.42171, 0.141594, 0.156358, 0.146541, 0.13293, 0.297721, 0.114987, 0.106943, 0.107102, 0.109752, 0.112861, 0.304812, 0.299856, 0.139706, 0.155291, 0.13405]"
OC1(c2ccc3c(c2)OCCO3)CN=C2CCCCN12,"[-0.592302, 0.385665, -0.013287, -0.137984, -0.19905, 0.142062, 0.136947, -0.219283, -0.240322, 0.016508, 0.016315, -0.242071, -0.085282, -0.518605, 0.361128, -0.21191, -0.111692, -0.148558, -0.004915, -0.276268, 0.389008, 0.108648, 0.132446, 0.139489, 0.077535, 0.092221, 0.093082, 0.076479, 0.087352, 0.09619, 0.108513, 0.105561, 0.07774, 0.075266, 0.0846, 0.078157, 0.050548, 0.070068]"
O=C(c1nc(OC)ccc1)C(=O)c1nc(OC)ccc1,"[-0.370556, 0.338063, 0.152353, -0.437893, 0.431738, -0.228205, -0.120191, -0.250976, -0.001956, -0.199182, 0.336714, -0.368276, 0.159959, -0.427788, 0.418093, -0.215011, -0.138906, -0.272833, 0.008073, -0.202989, 0.100952, 0.105489, 0.085286, 0.142825, 0.117522, 0.131869, 0.10214, 0.101604, 0.116652, 0.134027, 0.116715, 0.134687]"
O=C(N)c1c2nc(C3=CC(C)(C)N(C(=O)C)C3(C)C)[nH]c2ccc1,"[-0.597773, 0.601059, -0.681721, -0.115593, 0.128097, -0.463457, 0.34591, -0.093786, -0.154886, 0.338731, -0.412176, -0.415447, -0.301648, 0.59001, -0.572422, -0.471371, 0.314417, -0.419712, -0.424082, -0.34738, 0.148039, -0.17522, -0.098519, -0.107135, 0.312, 0.347757, 0.139432, 0.12122, 0.115031, 0.127609, 0.11683, 0.12206, 0.129366, 0.150538, 0.146647, 0.135528, 0.128934, 0.120872, 0.121422, 0.124634, 0.123044, 0.132597, 0.315695, 0.128622, 0.109682, 0.116546]"
NCCn1ccnc1Cc1ccc(Cl)c(Br)c1,"[-0.686093, 0.043142, -0.055131, -0.021151, -0.143972, -0.050796, -0.465803, 0.271441, -0.251941, 0.126757, -0.139768, -0.134094, 0.100154, -0.110136, 0.057476, -0.097035, -0.174469, 0.286872, 0.287885, 0.044514, 0.074768, 0.076298, 0.090115, 0.130316, 0.114379, 0.107966, 0.134413, 0.118088, 0.130715, 0.13509]"
Clc1cccc(Cl)c1C(Nc1ncccn1)Nc1ncccn1,"[-0.099513, 0.13679, -0.17153, -0.046657, -0.167494, 0.150333, -0.11649, -0.117529, 0.285621, -0.467406, 0.528698, -0.467723, 0.163898, -0.254747, 0.162726, -0.421354, -0.461248, 0.533842, -0.468803, 0.159352, -0.252204, 0.161474, -0.424071, 0.127794, 0.113302, 0.126167, 0.064439, 0.300907, 0.091703, 0.129392, 0.090408, 0.295779, 0.096139, 0.128096, 0.089912]"
SP(=O)(OCC1OC(n2c3ncnc(N)c3nc2)C=C1)C,"[-0.363527, 1.103572, -0.678135, -0.383611, 0.028602, 0.162126, -0.322564, 0.2997, -0.13783, 0.269989, -0.455661, 0.275643, -0.478606, 0.435461, -0.643152, -0.058718, -0.363224, 0.13252, -0.202026, -0.138785, -0.598963, 0.201903, 0.083434, 0.065798, 0.04024, 0.067042, 0.069705, 0.332793, 0.340177, 0.096291, 0.143702, 0.144052, 0.18414, 0.166798, 0.181113]"
Cc1ccc(-c2cn3c(C)c(N)ccc3n2)cc1C,"[-0.36706, 0.09649, -0.166219, -0.130846, 0.044523, 0.147086, -0.21542, 0.024465, 0.086082, -0.377605, 0.17121, -0.672645, -0.182694, -0.185672, 0.265182, -0.498316, -0.208194, 0.095927, -0.365503, 0.114225, 0.116755, 0.113344, 0.106748, 0.103779, 0.127071, 0.135077, 0.125944, 0.129983, 0.318387, 0.330628, 0.12343, 0.139952, 0.107375, 0.116374, 0.115235, 0.114901]"
Cc1cc(C)c2c(C(C)(C)O)c3c(nc2c1)CCN(C)C3,"[-0.371501, 0.171964, -0.235076, 0.136174, -0.369212, -0.065961, 0.001594, 0.407071, -0.442857, -0.441739, -0.561711, -0.049423, 0.24344, -0.433233, 0.207114, -0.255381, -0.216428, -0.02122, -0.177014, -0.226085, -0.054819, 0.117553, 0.118837, 0.11569, 0.112812, 0.10997, 0.122343, 0.103834, 0.116009, 0.130754, 0.119355, 0.12007, 0.123171, 0.117377, 0.377288, 0.118871, 0.100189, 0.100241, 0.073778, 0.044737, 0.10095, 0.10025, 0.075364, 0.083895, 0.050963]"
O=C1C2=CC(C)(C)OO[C@]2(O)C(C)(C)C(=O)C1(C)C,"[-0.451185, 0.421128, -0.186229, -0.099745, 0.34796, -0.416209, -0.424705, -0.186958, -0.19388, 0.397013, -0.568992, 0.029796, -0.367188, -0.368896, 0.416253, -0.425758, 0.015977, -0.365961, -0.357701, 0.132578, 0.140161, 0.135681, 0.129785, 0.134865, 0.126017, 0.131428, 0.399861, 0.114004, 0.129228, 0.131486, 0.118684, 0.11801, 0.118172, 0.115911, 0.119018, 0.118099, 0.119866, 0.126164, 0.12626]"
NCC(c1ccccc1)N1CCCCS1(=O)=O,"[-0.670193, 0.001208, 0.058919, 0.051079, -0.14182, -0.095815, -0.103347, -0.09582, -0.135195, -0.344384, -0.003274, -0.158021, -0.101877, -0.301871, 1.174305, -0.61465, -0.609282, 0.269661, 0.284085, 0.062902, 0.078178, 0.068252, 0.106379, 0.104403, 0.104343, 0.104808, 0.110772, 0.06351, 0.071612, 0.084127, 0.093085, 0.094989, 0.087169, 0.150659, 0.151104]"
O=C1Nc2c(c(N(CC#CC#CCC)C)ccc2)CC1,"[-0.583489, 0.591418, -0.426553, 0.196852, -0.062883, 0.129921, -0.172379, 0.009035, -0.068897, -0.075458, -0.117774, -0.035014, -0.044229, -0.320822, -0.219713, -0.212782, -0.071754, -0.223137, -0.128614, -0.260941, 0.325444, 0.105538, 0.077262, 0.101059, 0.102042, 0.108456, 0.109532, 0.108579, 0.082085, 0.101769, 0.109115, 0.111539, 0.107081, 0.123191, 0.088169, 0.09002, 0.122887, 0.123447]"
Cc1cccc(C2(CC(=O)O)CCCN(C)C2=O)c1,"[-0.375516, 0.168854, -0.17847, -0.088508, -0.157395, 0.075257, 0.024181, -0.331109, 0.711534, -0.549964, -0.559965, -0.182386, -0.150133, -0.015903, -0.134529, -0.219847, 0.454989, -0.548421, -0.211043, 0.11801, 0.116822, 0.120696, 0.107116, 0.102307, 0.101861, 0.134979, 0.136506, 0.417446, 0.084531, 0.092652, 0.090025, 0.078566, 0.064314, 0.071547, 0.102073, 0.117519, 0.103587, 0.107816]"
CC(COc1ccccc1)C(=O)Nc1nncn1Cc1ccccc1,"[-0.337646, -0.091733, 0.050068, -0.247565, 0.269109, -0.249157, -0.069686, -0.145505, -0.075257, -0.224096, 0.577754, -0.543873, -0.484071, 0.356118, -0.3253, -0.256104, 0.070091, -0.075988, -0.067167, 0.071305, -0.147085, -0.085699, -0.097857, -0.083716, -0.151706, 0.115305, 0.125371, 0.108679, 0.09927, 0.069122, 0.072852, 0.119116, 0.10542, 0.101178, 0.103321, 0.130048, 0.328653, 0.132858, 0.100738, 0.108075, 0.108504, 0.109017, 0.108586, 0.108183, 0.110468]"
C=CCn1c(=NC(=O)C2CC2)sc2cc(NC(C)=O)ccc12,"[-0.331196, -0.048988, -0.015031, -0.099493, 0.331247, -0.559632, 0.594519, -0.538537, -0.145667, -0.208786, -0.209367, 9e-05, -0.010065, -0.213189, 0.223688, -0.461208, 0.643915, -0.481863, -0.596074, -0.173841, -0.159248, 0.121577, 0.139519, 0.140531, 0.106139, 0.104668, 0.098165, 0.108042, 0.118884, 0.116928, 0.117478, 0.118485, 0.144094, 0.323532, 0.155722, 0.141726, 0.155177, 0.127339, 0.120722]"
Clc1ccc(Oc2ncccc2C2=N/C(=C\N(C)C)C(=O)O2)cc1,"[-0.150074, 0.140622, -0.13575, -0.176177, 0.252064, -0.240734, 0.403699, -0.417619, 0.121451, -0.188286, -0.034583, -0.154343, 0.379968, -0.443657, -0.073489, 0.021447, 0.084965, -0.243151, -0.224514, 0.513315, -0.541776, -0.294878, -0.173575, -0.13678, 0.129502, 0.143122, 0.093863, 0.123346, 0.123214, 0.115768, 0.116389, 0.113269, 0.127563, 0.117129, 0.117225, 0.117855, 0.145161, 0.128451]"
O=c1n(C)/c(=C\c2ccc(OC)cc2)c(OC)n/c1=C\c1ccccc1,"[-0.532908, 0.425165, -0.072153, -0.208278, 0.035019, -0.209628, 0.082669, -0.111183, -0.214592, 0.261339, -0.217893, -0.132574, -0.238484, -0.116473, 0.361628, -0.204971, -0.126433, -0.426908, 0.079868, -0.161178, 0.109635, -0.121984, -0.104954, -0.101578, -0.101398, -0.13962, 0.112611, 0.118855, 0.103063, 0.122757, 0.108485, 0.128965, 0.095901, 0.110045, 0.096089, 0.118568, 0.112704, 0.104941, 0.105246, 0.110405, 0.116816, 0.102436, 0.104612, 0.103, 0.104234, 0.108136]"
COC1=C[C@]23CCN(C)[C@H](Cc4cc(OC)c(O)cc42)C3=CC1=O,"[-0.132712, -0.185147, 0.116185, -0.265534, 0.114477, -0.181928, -0.026229, -0.189352, -0.231067, 0.077337, -0.209496, 0.059905, -0.269127, 0.125712, -0.212904, -0.12548, 0.216032, -0.479844, -0.256292, 0.002491, 0.087456, -0.286402, 0.403546, -0.478962, 0.09789, 0.111654, 0.095529, 0.115572, 0.088635, 0.092733, 0.042732, 0.076526, 0.078349, 0.10154, 0.102673, 0.056967, 0.089454, 0.094583, 0.120916, 0.11075, 0.099067, 0.09906, 0.390031, 0.128734, 0.133941]"
CCN(CC)CCC(N(C)C(C)=O)n1nnc2ccccc12,"[-0.357858, 0.011797, -0.214291, 0.023587, -0.351091, -0.030096, -0.237022, 0.187496, -0.197455, -0.21372, 0.575718, -0.46928, -0.570533, 0.002386, -0.076539, -0.277855, 0.102776, -0.137023, -0.108667, -0.082892, -0.159691, 0.077975, 0.108246, 0.103259, 0.102632, 0.059086, 0.055711, 0.042837, 0.057791, 0.102156, 0.105247, 0.100355, 0.049523, 0.077859, 0.090644, 0.109529, 0.086445, 0.106452, 0.118649, 0.105155, 0.149357, 0.148977, 0.151031, 0.125971, 0.107008, 0.111135, 0.127222]"
CN1CCc2ncc(Br)c(C#N)c2C1,"[-0.235553, -0.179913, -0.025137, -0.22836, 0.23262, -0.338641, 0.050553, 0.036237, -0.072395, -0.00526, 0.300535, -0.435565, 0.017019, -0.071531, 0.085829, 0.106892, 0.106107, 0.056273, 0.08607, 0.110785, 0.1137, 0.116665, 0.078466, 0.094605]"
CNC1CN(c2nc(N)nc3c4c(oc23)CCC4)C1,"[-0.17645, -0.416589, 0.128396, -0.090813, -0.152546, 0.287263, -0.558497, 0.598164, -0.696414, -0.546175, 0.172197, -0.125465, 0.212263, -0.172568, -0.040021, -0.204047, -0.104101, -0.123056, -0.099442, 0.096159, 0.071306, 0.093319, 0.245963, 0.059245, 0.083635, 0.089929, 0.344746, 0.344047, 0.101146, 0.101293, 0.075156, 0.075499, 0.080867, 0.081039, 0.084554, 0.079999]"
S1(=O)(=O)c2c(ccc(C(=O)N=C(N)N)c2)C(C)(C)CC1(C)C,"[1.031846, -0.577868, -0.585088, -0.146951, 0.072492, -0.133987, -0.066708, -0.04261, 0.572857, -0.5561, -0.684612, 0.703171, -0.71936, -0.701832, -0.076664, 0.188573, -0.379609, -0.385947, -0.241077, 0.098032, -0.380826, -0.378689, 0.115599, 0.10598, 0.355591, 0.351597, 0.357367, 0.349549, 0.119227, 0.110317, 0.116692, 0.118041, 0.109358, 0.116582, 0.112563, 0.105018, 0.096307, 0.112145, 0.127048, 0.132107, 0.122837, 0.124185, 0.132845]"
O(C(=N)c1nn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cn1)C,"[-0.235524, 0.459036, -0.706661, 0.222511, -0.34973, 0.090262, 0.205658, -0.334191, 0.091317, 0.058494, -0.549822, 0.133328, -0.564441, 0.126186, -0.530054, 0.134501, -0.442234, -0.129975, 0.332666, 0.078038, 0.045206, 0.06927, 0.0741, 0.389211, 0.056863, 0.392456, 0.057912, 0.387823, 0.123409, 0.114027, 0.100784, 0.099572]"
O=c1ccccn1-c1nc(Br)c(Br)s1,"[-0.509584, 0.493404, -0.261021, 0.004159, -0.192052, 0.051587, -0.083754, 0.258258, -0.391519, 0.166197, -0.066789, -0.101456, -0.009997, 0.110157, 0.14779, 0.123438, 0.136858, 0.124324]"
Cc1sc(-c2ccc3c(c2)OCCO3)cc1CN,"[-0.354712, 0.034512, -0.02333, -0.004638, 0.0671, -0.145719, -0.190915, 0.138191, 0.147515, -0.239229, -0.241698, 0.016966, 0.014306, -0.241789, -0.22029, -0.005944, 0.059464, -0.683214, 0.120324, 0.129068, 0.12292, 0.110684, 0.131518, 0.130132, 0.076451, 0.095104, 0.09495, 0.078128, 0.128487, 0.039461, 0.062111, 0.276581, 0.277504]"
Cc1c2c(nn1Cc1ccccc1)NC(=O)CC21CC(C(=O)O)C1,"[-0.375879, 0.144273, -0.238754, 0.276825, -0.44333, 0.098657, -0.080998, 0.079202, -0.13842, -0.088112, -0.104357, -0.093216, -0.152073, -0.427197, 0.599203, -0.583759, -0.318803, 0.189255, -0.20821, -0.107339, 0.674341, -0.566171, -0.559489, -0.204298, 0.127415, 0.129234, 0.132737, 0.087809, 0.112908, 0.109428, 0.102476, 0.102029, 0.103388, 0.104352, 0.34405, 0.13167, 0.128078, 0.100185, 0.102931, 0.091001, 0.416474, 0.099601, 0.102885]"
O=c1n(C2C3C(CO)C(OC3)C2)cc(C)c(=O)[nH]1,"[-0.579231, 0.635665, -0.173194, 0.114682, -0.114376, -0.091662, 0.106931, -0.557149, 0.160775, -0.326869, 0.033606, -0.258206, 0.00966, -0.083545, -0.342641, 0.535556, -0.555049, -0.480844, 0.064733, 0.094059, 0.096025, 0.053592, 0.03717, 0.372405, 0.07127, 0.061754, 0.069237, 0.104855, 0.110423, 0.118916, 0.121131, 0.120639, 0.119897, 0.349786]"
O=C(O)c1ccc(Cn2nc(-c3cccs3)c(=O)[nH]c2=O)o1,"[-0.540225, 0.604994, -0.552768, 0.039968, -0.145189, -0.238055, 0.231208, -0.116317, -0.010918, -0.191927, 0.040427, -0.036527, -0.136869, -0.117786, -0.169035, 0.069191, 0.52901, -0.489324, -0.455662, 0.600663, -0.547243, -0.152, 0.432159, 0.159568, 0.15291, 0.127597, 0.134066, 0.137665, 0.131187, 0.155237, 0.353992]"
CC(C)CN(C)c1cc(NC(=O)OC(C)(C)C)c(N)cc1C#N,"[-0.365748, 0.100809, -0.359847, -0.066807, -0.157845, -0.219342, 0.179304, -0.301534, 0.217277, -0.440533, 0.736011, -0.548235, -0.371575, 0.45335, -0.442277, -0.437997, -0.423505, 0.156466, -0.673366, -0.191865, -0.061574, 0.288682, -0.474382, 0.105044, 0.09818, 0.102375, 0.047988, 0.102036, 0.100489, 0.106677, 0.079544, 0.068678, 0.091338, 0.110455, 0.109485, 0.127269, 0.295465, 0.12531, 0.124118, 0.127692, 0.127446, 0.124264, 0.122375, 0.121637, 0.12277, 0.121969, 0.303066, 0.304757, 0.13411]"
Nc1nc(NC2CC2)c2ncn(C3(CO)C=CCC3)c2n1,"[-0.685034, 0.603922, -0.610094, 0.38557, -0.375895, 0.1428, -0.267117, -0.259509, -0.071539, -0.399055, 0.10279, -0.130746, 0.208532, 0.03658, -0.522462, -0.214412, -0.070896, -0.115755, -0.1984, 0.286441, -0.567332, 0.340159, 0.339767, 0.303807, 0.076568, 0.120102, 0.116573, 0.117897, 0.119046, 0.116185, 0.056796, 0.079393, 0.356927, 0.117767, 0.110792, 0.083501, 0.081181, 0.095837, 0.089309]"
CCCCc1c(C(=O)O)nnn1C(C)(C)C(=O)O,"[-0.334642, -0.074073, -0.118651, -0.198908, 0.167151, -0.125591, 0.64199, -0.528951, -0.519726, -0.223513, -0.110114, 0.036567, 0.182065, -0.400629, -0.403105, 0.602266, -0.533986, -0.515666, 0.098062, 0.102732, 0.106666, 0.065559, 0.057446, 0.08558, 0.055611, 0.117821, 0.105726, 0.405176, 0.129146, 0.136946, 0.132075, 0.132764, 0.14706, 0.14042, 0.438728]"
Cc1sc2nc(C(C)N)cn2c1-c1ccccn1,"[-0.350536, 0.033092, 0.004315, 0.208419, -0.478086, 0.121237, 0.216189, -0.380989, -0.713752, -0.208238, -0.005762, 0.009834, 0.219418, -0.174287, -0.031932, -0.152022, 0.099762, -0.356223, 0.127101, 0.132193, 0.132871, 0.046589, 0.115735, 0.109329, 0.110318, 0.283221, 0.29152, 0.136485, 0.124485, 0.117242, 0.122137, 0.090334]"
s1sc(=O)c2c1Sc1c(c(=O)ss1)N2,"[0.070315, -0.010906, 0.324633, -0.403077, 0.061016, -0.090135, 0.086546, -0.087515, 0.059738, 0.322196, -0.402573, -0.009282, 0.068622, -0.295699, 0.306121]"
ClCC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C(CC)C,"[-0.140701, -0.181952, 0.441192, -0.42628, 0.021513, -0.571395, 1.163689, -0.577852, -0.564861, -0.120674, -0.069114, -0.153826, 0.189544, -0.385382, -0.152924, -0.072771, 0.052916, -0.117085, -0.321717, -0.363505, 0.158323, 0.138565, 0.056383, 0.312842, 0.111219, 0.120504, 0.128824, 0.122814, 0.126182, 0.122414, 0.123433, 0.064038, 0.065966, 0.066369, 0.102501, 0.100074, 0.099848, 0.108407, 0.109183, 0.113293]"
CC(C)Cc1nn2cnnc(O)c2c1Br,"[-0.366086, 0.142042, -0.370252, -0.217518, 0.187587, -0.334932, 0.172048, 0.090896, -0.202802, -0.340372, 0.41459, -0.459144, -0.028284, -0.089328, -0.034686, 0.108038, 0.10183, 0.099872, 0.046408, 0.103411, 0.105761, 0.108725, 0.095119, 0.106588, 0.137036, 0.423453]"
CCO[C@@H]1CCCN(C(=N)NC2CCCCC2)C1,"[-0.365051, 0.118376, -0.324918, 0.18117, -0.20207, -0.137699, -0.005715, -0.24015, 0.553943, -0.805606, -0.509724, 0.171128, -0.186644, -0.11452, -0.12171, -0.118552, -0.177991, -0.096123, 0.107411, 0.109306, 0.113505, 0.039943, 0.044244, 0.049142, 0.084503, 0.081659, 0.084506, 0.072767, 0.056146, 0.059638, 0.310509, 0.28238, 0.043724, 0.078754, 0.076927, 0.065675, 0.064458, 0.061633, 0.060492, 0.068771, 0.062435, 0.078589, 0.077902, 0.059034, 0.087804]"
C=Cc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,"[-0.307234, -0.035359, 0.037523, 0.037724, -0.35987, 0.004191, -0.241062, 0.292175, -0.451883, -0.08528, -0.146638, -0.207729, 0.136339, -0.377797, -0.157694, -0.278454, 0.707655, -0.5664, -0.568699, 0.591515, -0.53169, -0.30304, 0.022688, 0.132423, 0.139525, 0.101628, 0.111357, 0.117996, 0.119007, 0.372723, 0.089441, 0.093074, 0.106363, 0.115801, 0.123426, 0.124078, 0.088974, 0.08914, 0.123693, 0.127542, 0.420775, 0.095969, 0.096082]"
s1c(C(O)(C#CC[N+](C)(C)C)C2CCCC2)ccc1,"[0.069408, -0.084265, 0.333262, -0.544509, -0.10844, -0.12592, -0.01823, 0.251354, -0.267343, -0.275063, -0.26474, -0.028695, -0.153261, -0.114061, -0.113355, -0.149911, -0.150876, -0.10872, -0.181865, 0.37611, 0.136347, 0.134615, 0.128606, 0.154223, 0.149333, 0.148867, 0.148018, 0.152539, 0.149383, 0.144397, 0.151933, 0.080508, 0.061347, 0.071666, 0.068143, 0.066808, 0.068662, 0.064929, 0.078204, 0.073637, 0.136188, 0.133408, 0.157357]"
S(c1ccncc1)C1=C(C)NC2N=C(N)NC(=O)C12,"[-0.077281, 0.112666, -0.19884, 0.102826, -0.376062, 0.101435, -0.188086, -0.156817, 0.284666, -0.399834, -0.438269, 0.298568, -0.616987, 0.593671, -0.708263, -0.519017, 0.586598, -0.502845, -0.205579, 0.126043, 0.083358, 0.086132, 0.109626, 0.138651, 0.135279, 0.135608, 0.302714, 0.038464, 0.347716, 0.345932, 0.342912, 0.115016]"
C=C(C)Cn1nnc(C2(NC(=O)c3ccccc3)CCCC2)n1,"[-0.41199, 0.189506, -0.37789, -0.117682, 0.263199, -0.138452, -0.267539, 0.223993, 0.23735, -0.453917, 0.548158, -0.582919, -0.018283, -0.112735, -0.085124, -0.098719, -0.08935, -0.110575, -0.20053, -0.115538, -0.115043, -0.202055, -0.346914, 0.148368, 0.141823, 0.127769, 0.121713, 0.122054, 0.122761, 0.121276, 0.294732, 0.113031, 0.108116, 0.106374, 0.107626, 0.114851, 0.085852, 0.092785, 0.074608, 0.068159, 0.055419, 0.075726, 0.088137, 0.091868]"
CC(=O)NC(CC(=O)Nc1cccnc1C(N)=O)c1ccc(C)cc1,"[-0.480798, 0.629545, -0.564562, -0.461465, 0.147243, -0.336141, 0.598507, -0.567452, -0.441502, 0.183704, -0.133199, -0.119761, 0.076211, -0.32118, 0.033005, 0.583379, -0.668714, -0.576803, 0.037524, -0.143023, -0.157724, 0.157569, -0.377589, -0.161297, -0.134453, 0.145492, 0.146502, 0.151724, 0.298376, 0.055449, 0.125407, 0.121969, 0.317208, 0.134094, 0.125054, 0.091452, 0.357544, 0.343043, 0.108496, 0.110696, 0.117476, 0.118448, 0.118826, 0.108175, 0.103544]"
COC1OC2CCC(c3ccccc3)CC2C(O)C1NC(C)=O,"[-0.125981, -0.274489, 0.294686, -0.355418, 0.185105, -0.176725, -0.151242, -0.001478, 0.078342, -0.16134, -0.093704, -0.117461, -0.095495, -0.149553, -0.185497, -0.120018, 0.172449, -0.550039, 0.014248, -0.433941, 0.633141, -0.481316, -0.591364, 0.103454, 0.086836, 0.07944, 0.013374, 0.033001, 0.093327, 0.078885, 0.077794, 0.079352, 0.061189, 0.102856, 0.101965, 0.102124, 0.10286, 0.102248, 0.075024, 0.080132, 0.086771, 0.030466, 0.369686, 0.102654, 0.290997, 0.135971, 0.147946, 0.14874]"
CC(C)c1c(I)[nH]c(=O)[nH]c1=O,"[-0.363645, 0.130237, -0.365422, -0.197029, 0.180626, 0.005083, -0.410024, 0.704885, -0.602609, -0.484594, 0.553594, -0.538277, 0.112746, 0.09092, 0.108175, 0.066764, 0.113602, 0.090635, 0.108393, 0.335143, 0.360798]"
CC(C)C[C@H](NC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(=O)O,"[-0.36517, 0.129014, -0.365173, -0.213815, 0.036603, -0.403165, 0.520665, -0.520777, 0.043021, -0.37782, 0.691826, -0.597096, -0.469058, 0.500124, -0.515097, 0.027678, -0.101328, 0.643755, -0.543741, -0.531787, 0.105956, 0.106463, 0.103144, 0.041617, 0.109429, 0.104182, 0.106526, 0.092483, 0.099342, 0.098261, 0.307755, 0.344782, 0.365539, 0.425862]"
CCCSc1cc(C)cc2c1S(=O)(=O)N=C2,"[-0.327634, -0.05943, -0.134372, -0.124954, 0.095647, -0.167886, 0.190513, -0.379397, -0.160984, 0.033835, -0.179613, 1.145948, -0.540133, -0.543274, -0.428558, 0.159465, 0.096542, 0.100071, 0.103169, 0.077772, 0.078363, 0.093984, 0.096804, 0.124947, 0.125753, 0.128199, 0.129843, 0.130953, 0.134428]"
O=c1cccc(-c2ccc(Br)cc2)o1,"[-0.553618, 0.596815, -0.297682, 0.041083, -0.278259, 0.270232, -0.001622, -0.094871, -0.135849, 0.123487, -0.130796, -0.132232, -0.088246, -0.236928, 0.151467, 0.120007, 0.143937, 0.118813, 0.129216, 0.129393, 0.125652]"
O=C1N2[C@@H]3[C@H](c4c1cc1c(c4)OCO1)[C@H](O)[C@H]1O[C@H]1[C@H]3CC2,"[-0.549279, 0.485745, -0.252987, 0.063624, -0.109815, 0.088827, -0.11631, -0.199409, 0.14676, 0.177058, -0.257556, -0.248182, 0.22261, -0.253015, 0.205837, -0.527015, 0.008939, -0.315315, 0.083125, -0.06456, -0.175451, -0.008136, 0.06707, 0.08881, 0.146328, 0.148255, 0.078284, 0.076589, 0.039829, 0.375823, 0.083012, 0.08024, 0.076103, 0.088785, 0.087784, 0.069589, 0.088004]"
CC1=CC(C)=Nc2cc(S(N)(=O)=O)ccc2N1,"[-0.421327, 0.352984, -0.416223, 0.402657, -0.419432, -0.46544, 0.15143, -0.139594, -0.139537, 1.240744, -0.805039, -0.607798, -0.609694, -0.071113, -0.196594, 0.187155, -0.348306, 0.137101, 0.142423, 0.137394, 0.117916, 0.120161, 0.134573, 0.134728, 0.123365, 0.361048, 0.351734, 0.126409, 0.125742, 0.292534]"
CCC=C1N=C(c2cc3cccc(C)c3[nH]c2=O)NO1,"[-0.328581, -0.02733, -0.332398, 0.325077, -0.477441, 0.36098, -0.151682, -0.039431, -0.008523, -0.122268, -0.113815, -0.122801, 0.061626, -0.371558, 0.163176, -0.358885, 0.531006, -0.569169, -0.274607, -0.161779, 0.099453, 0.100631, 0.100872, 0.06422, 0.063105, 0.12404, 0.131572, 0.120237, 0.110315, 0.114947, 0.123004, 0.122762, 0.132792, 0.316381, 0.294073]"
COc1nc(-c2ccccc2)ncc1S(=O)(=O)c1ccccc1,"[-0.126559, -0.190823, 0.45925, -0.464692, 0.400287, -0.012322, -0.101329, -0.098539, -0.079955, -0.10085, -0.096489, -0.405861, 0.157556, -0.307846, 1.075475, -0.572927, -0.574202, -0.111209, -0.081388, -0.088948, -0.067952, -0.086232, -0.077184, 0.108404, 0.107534, 0.116689, 0.10558, 0.109526, 0.106979, 0.110903, 0.102756, 0.092097, 0.125187, 0.117399, 0.113637, 0.115967, 0.120084]"
Cc1ccc2nc(SCC(=O)O)cc(SCC(=O)O)c2c1,"[-0.376704, 0.164738, -0.131493, -0.160173, 0.211028, -0.38096, 0.227192, -0.045405, -0.322308, 0.702745, -0.532424, -0.549456, -0.20109, 0.071064, -0.050544, -0.300779, 0.69993, -0.555366, -0.551822, -0.002574, -0.204589, 0.122342, 0.121761, 0.122196, 0.116778, 0.121569, 0.136488, 0.159566, 0.424473, 0.137514, 0.158112, 0.144727, 0.424803, 0.098656]"
N=c1c(C(N)=O)cc(Cl)c(C(=O)O)n1Cc1ccccc1,"[-0.713171, 0.391261, -0.151195, 0.607132, -0.674525, -0.613499, -0.072881, 0.037498, -0.089151, 0.000752, 0.625853, -0.502056, -0.513964, -0.054149, -0.079365, 0.07093, -0.149106, -0.091017, -0.103772, -0.080138, -0.139031, 0.295671, 0.353263, 0.314354, 0.143191, 0.435497, 0.106737, 0.107043, 0.107986, 0.107972, 0.10738, 0.109065, 0.105435]"
O=C(OC)c1c(O)oc(/C=C/c2cc(O)c(O)cc2)cc1=O,"[-0.51801, 0.649219, -0.25647, -0.13055, -0.42274, 0.516548, -0.479154, -0.23974, 0.313676, -0.211767, -0.064777, 0.088248, -0.285937, 0.218168, -0.474869, 0.219027, -0.474758, -0.240281, -0.144296, -0.373596, 0.47801, -0.521278, 0.108625, 0.112323, 0.104031, 0.432634, 0.130769, 0.112204, 0.134603, 0.402587, 0.408504, 0.132032, 0.111178, 0.165839]"
COCC(C)Nc1oc(-c2ccc(Cl)cc2)nc1C#N,"[-0.13297, -0.247368, -0.001352, 0.192071, -0.400333, -0.399412, 0.358173, -0.231462, 0.330577, -0.011388, -0.07991, -0.152532, 0.161551, -0.136023, -0.157402, -0.095291, -0.405529, -0.058587, 0.282209, -0.465562, 0.081123, 0.08085, 0.102373, 0.060857, 0.060993, 0.07081, 0.124659, 0.118912, 0.121956, 0.318761, 0.121674, 0.132929, 0.132972, 0.12167]"
CC(C)(C)OC(=O)NCCC1CCC(C(F)(F)F)CN1,"[-0.423434, 0.456482, -0.439822, -0.437683, -0.357345, 0.726514, -0.633774, -0.492763, 0.041537, -0.219365, 0.154594, -0.189914, -0.125682, -0.2101, 0.755169, -0.248809, -0.266901, -0.259245, -0.000247, -0.438583, 0.121673, 0.121297, 0.117544, 0.124562, 0.129639, 0.122692, 0.11991, 0.129688, 0.123202, 0.321411, 0.066668, 0.065518, 0.085114, 0.082715, 0.041183, 0.076862, 0.086204, 0.083016, 0.08414, 0.108956, 0.077537, 0.070346, 0.249494]"
c1ccc(N=c2occ(-c3ccccc3)n2-c2ccccc2)cc1,"[-0.138526, -0.081363, -0.202756, 0.268566, -0.522999, 0.500266, -0.201061, -0.064379, 0.050911, 0.048035, -0.128745, -0.086344, -0.099469, -0.086529, -0.134174, -0.189581, 0.191659, -0.17435, -0.080826, -0.116412, -0.079605, -0.173713, -0.20221, -0.085596, 0.100377, 0.099036, 0.119892, 0.145454, 0.115809, 0.107475, 0.106079, 0.104958, 0.107576, 0.124119, 0.108676, 0.104817, 0.107794, 0.114654, 0.1203, 0.102183]"
COc1cc(OC)c(N2CC(N)CC2=O)c(OC)c1,"[-0.127518, -0.212121, 0.31568, -0.417009, 0.233453, -0.190762, -0.132391, -0.084904, -0.159665, -0.077537, 0.227817, -0.739531, -0.324847, 0.542992, -0.625335, 0.228111, -0.191803, -0.126348, -0.412559, 0.103715, 0.103578, 0.111481, 0.13303, 0.114211, 0.105652, 0.105393, 0.078729, 0.079611, 0.027294, 0.294298, 0.29922, 0.129733, 0.1264, 0.104131, 0.108847, 0.102255, 0.146699]"
O=C(OC)c1n[nH]c(C)c1N=NN(CCC#N)C,"[-0.509267, 0.597081, -0.25084, -0.127917, -0.030479, -0.283832, -0.146278, 0.192654, -0.394868, -0.016505, -0.204818, -0.061739, 0.027242, -0.050386, -0.195721, 0.339535, -0.479482, -0.269892, 0.104168, 0.113066, 0.106943, 0.316607, 0.136457, 0.135075, 0.129957, 0.09672, 0.094662, 0.135317, 0.138716, 0.118696, 0.114329, 0.124798]"
S(=O)(=O)(c1ccc(N)cc1)Cn1nnc(C(=O)OCC)c1C,"[1.040552, -0.556976, -0.569732, -0.173775, -0.04962, -0.226343, 0.339824, -0.655864, -0.230314, -0.054427, -0.234758, 0.100629, -0.136247, -0.203354, -0.106166, 0.575791, -0.539588, -0.27564, 0.119039, -0.366401, 0.198402, -0.405338, 0.119013, 0.128629, 0.335955, 0.348369, 0.131196, 0.116803, 0.147343, 0.152428, 0.066985, 0.06727, 0.117067, 0.11775, 0.115671, 0.141488, 0.156729, 0.14761]"
CC1CC(C)CN(S(=O)(=O)N2CC(C)OC(C)(C)C2)C1,"[-0.363666, 0.062732, -0.195896, 0.06528, -0.363908, -0.046888, -0.310422, 1.174965, -0.577781, -0.575673, -0.299595, -0.090772, 0.234234, -0.398486, -0.34668, 0.361917, -0.418419, -0.434435, -0.109785, -0.044342, 0.106945, 0.108969, 0.104592, 0.053222, 0.078805, 0.077296, 0.053912, 0.105491, 0.10509, 0.108338, 0.08738, 0.065385, 0.102377, 0.077355, 0.03484, 0.119594, 0.119907, 0.120603, 0.11929, 0.125319, 0.121834, 0.126431, 0.126877, 0.11225, 0.077423, 0.095, 0.07648, 0.066615]"
CC(Cc1ccc(N)cc1)c1nccc(C(C)(C)C)n1,"[-0.345999, -0.007105, -0.196062, 0.071964, -0.132659, -0.23338, 0.288472, -0.687775, -0.230117, -0.13377, 0.387022, -0.415034, 0.144477, -0.25622, 0.264572, 0.200408, -0.379859, -0.37643, -0.378011, -0.430506, 0.108655, 0.108239, 0.105841, 0.068717, 0.083972, 0.081575, 0.105899, 0.115545, 0.320893, 0.320296, 0.115707, 0.104385, 0.088249, 0.130157, 0.11273, 0.105504, 0.113956, 0.108685, 0.108126, 0.103253, 0.11389, 0.115346, 0.106389]"
Nc1cc(-c2ccc(C(F)(F)F)cc2)c[nH]c1=O,"[-0.63507, 0.15239, -0.231584, -0.021286, 0.088832, -0.131998, -0.080203, -0.14342, 0.764339, -0.260852, -0.249791, -0.259531, -0.081359, -0.130275, -0.019358, -0.305778, 0.454707, -0.598322, 0.329202, 0.319616, 0.127774, 0.1108, 0.120416, 0.119711, 0.115193, 0.110049, 0.335797]"
COc1ccc(Cl)cc1S(=O)(=O)CC(C)N,"[-0.125608, -0.229406, 0.249107, -0.179181, -0.103218, 0.142745, -0.127213, -0.127886, -0.190962, 1.111157, -0.608462, -0.582255, -0.382678, 0.272672, -0.386336, -0.714082, 0.1014, 0.091141, 0.111428, 0.145394, 0.133045, 0.142717, 0.152479, 0.145064, 0.047816, 0.106337, 0.112381, 0.117499, 0.283282, 0.291625]"
NC(=O)CN1c2ccccc2C(=O)NC1c1cnn(-c2ccccc2)c1,"[-0.688442, 0.618108, -0.571649, -0.170321, -0.23451, 0.155193, -0.179735, -0.065323, -0.117666, -0.074564, -0.140578, 0.544171, -0.571682, -0.468174, 0.247162, -0.089417, -0.026857, -0.292484, 0.144917, 0.14467, -0.164534, -0.075592, -0.11573, -0.076495, -0.186997, -0.113527, 0.322264, 0.35142, 0.114528, 0.108474, 0.124736, 0.111173, 0.112083, 0.117865, 0.312199, 0.047103, 0.131568, 0.11893, 0.112201, 0.10788, 0.109143, 0.122377, 0.14611]"
Cn1c(=O)c2ncn(CCC(=O)O)c2n(C)c1=O,"[-0.201305, -0.187331, 0.474925, -0.519254, -0.106143, -0.359855, 0.089831, -0.048996, -0.019836, -0.316737, 0.708972, -0.55947, -0.557601, 0.186136, -0.126332, -0.209026, 0.56223, -0.566716, 0.123078, 0.113804, 0.120006, 0.123748, 0.089367, 0.105602, 0.138038, 0.141978, 0.430376, 0.110488, 0.118905, 0.141119]"
CCn1c(N2CCCC(C(=O)NC3CC3)C2)cc(=O)n(C)c1=O,"[-0.357973, 0.039662, -0.194266, 0.324955, -0.221864, -0.016109, -0.143771, -0.136858, -0.114321, 0.534493, -0.574667, -0.424793, 0.153023, -0.269027, -0.267159, -0.030078, -0.469764, 0.540623, -0.564854, -0.18585, -0.198799, 0.573896, -0.572263, 0.103678, 0.11921, 0.117243, 0.076443, 0.083164, 0.061521, 0.07855, 0.082631, 0.089466, 0.086356, 0.075493, 0.078454, 0.296303, 0.090577, 0.118997, 0.118853, 0.118709, 0.119719, 0.081083, 0.068607, 0.161986, 0.112817, 0.111091, 0.124812]"
O=c1n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2NO)ccc(=O)[nH]1,"[-0.579508, 0.645499, -0.200084, 0.254479, -0.325874, 0.078391, 0.036202, -0.530214, 0.174753, -0.540891, -0.039784, -0.247596, -0.435357, 0.11157, -0.357478, 0.600073, -0.553309, -0.486128, 0.063459, 0.073794, 0.09121, 0.050185, 0.363177, 0.07433, 0.378087, 0.080401, 0.244886, 0.350239, 0.1032, 0.163107, 0.359179]"
CN(C)c1nc(Cn2[nH]c(C(C)(C)C)c(CCC#N)c2=O)ns1,"[-0.217212, -0.035493, -0.226431, 0.264336, -0.497778, 0.396012, -0.109529, -0.085656, -0.285248, 0.147846, 0.218873, -0.377269, -0.376744, -0.382226, -0.196856, -0.106479, -0.170462, 0.337176, -0.488242, 0.433396, -0.551764, -0.443613, 0.079826, 0.1141, 0.108098, 0.120396, 0.114797, 0.128075, 0.106045, 0.109836, 0.126898, 0.255769, 0.107595, 0.121506, 0.113062, 0.110675, 0.119773, 0.117175, 0.11883, 0.114283, 0.122427, 0.102095, 0.087066, 0.116443, 0.138591]"
NC1=NC(COc2ccc3c(c2)CCNC3)COc2ccsc21,"[-0.677527, 0.441171, -0.527625, 0.108495, 0.014359, -0.235927, 0.263077, -0.255528, -0.122543, -0.0031, 0.089556, -0.282704, -0.186278, 0.018179, -0.436127, -0.00875, 0.010666, -0.224717, 0.252336, -0.218534, -0.150501, 0.063151, -0.248866, 0.317969, 0.326746, 0.062078, 0.063111, 0.073988, 0.118472, 0.107911, 0.132283, 0.088488, 0.087143, 0.065252, 0.035078, 0.246077, 0.041534, 0.066902, 0.087855, 0.086973, 0.152279, 0.157598]"
CC(=O)N1CCC2(CC1)CN(S(C)(=O)=O)CC21CCN(C)C1=O,"[-0.469775, 0.568014, -0.602312, -0.200949, -0.010984, -0.197704, 0.108935, -0.209986, -0.006608, -0.070816, -0.295623, 1.18964, -0.536256, -0.591384, -0.59055, -0.055087, -0.031643, -0.1936, -0.024229, -0.118888, -0.206699, 0.452863, -0.546339, 0.14325, 0.13774, 0.148513, 0.077631, 0.066256, 0.087476, 0.092639, 0.106142, 0.089328, 0.095707, 0.062542, 0.085249, 0.068448, 0.193286, 0.177885, 0.176636, 0.091905, 0.085769, 0.089439, 0.091227, 0.064782, 0.079236, 0.102689, 0.105565, 0.120641]"
CC(C#N)S(=O)(=O)Nc1cccc(Cl)c1N(C)C,"[-0.343909, -0.11628, 0.307063, -0.406921, 1.167909, -0.531945, -0.569304, -0.529633, 0.192205, -0.194313, -0.065373, -0.173933, 0.096983, -0.133156, 0.021295, -0.116093, -0.225902, -0.223846, 0.127873, 0.145377, 0.140515, 0.15909, 0.312408, 0.127783, 0.118433, 0.130204, 0.06859, 0.113339, 0.102922, 0.110991, 0.107823, 0.079804]"
Brc1ccc(S(=O)(=O)NN(S(=O)(=O)C)C)cc1,"[-0.120166, 0.138112, -0.141467, -0.055747, -0.12765, 1.14027, -0.578134, -0.546508, -0.485034, -0.122503, 1.184322, -0.570848, -0.584152, -0.520917, -0.246337, -0.004821, -0.138342, 0.133548, 0.13011, 0.316884, 0.186956, 0.180296, 0.199533, 0.117238, 0.134309, 0.118891, 0.126462, 0.135695]"
NC(=O)c1c(Cl)nc(Cl)c(Cl)c1Cl,"[-0.679105, 0.607004, -0.554165, -0.191729, 0.297862, -0.068113, -0.373831, 0.268265, -0.066278, -0.015818, -0.043085, 0.133682, -0.026976, 0.351372, 0.360915]"
CC(=Cc1ccccc1)c1nc(C)c(C(=O)O)s1,"[-0.364883, 0.078542, -0.13295, 0.110799, -0.147039, -0.093039, -0.109004, -0.094495, -0.147499, 0.156534, -0.40075, 0.317817, -0.389436, -0.257035, 0.66067, -0.5702, -0.538041, 0.070537, 0.124661, 0.125294, 0.122838, 0.112857, 0.11074, 0.105445, 0.102832, 0.106452, 0.110849, 0.135083, 0.131692, 0.134913, 0.425815]"
CCc1sc2nc(C)ncc2c1Br,"[-0.318193, -0.104118, 0.021384, 0.028855, 0.190724, -0.428807, 0.477155, -0.439525, -0.42027, 0.131007, -0.079905, -0.017685, -0.07137, 0.103642, 0.112613, 0.10639, 0.099302, 0.09283, 0.137278, 0.143271, 0.143435, 0.091989]"
CCc1c(C(=O)NCc2ccc(OC)c(OC)c2)csc1C,"[-0.321876, -0.09478, -0.004431, -0.08716, 0.557986, -0.58824, -0.417816, -0.006444, 0.064328, -0.156899, -0.222838, 0.140622, -0.184674, -0.133906, 0.15761, -0.201837, -0.130216, -0.251689, -0.221232, 0.027247, 0.034431, -0.353448, 0.102688, 0.099773, 0.108375, 0.077385, 0.07435, 0.307072, 0.062576, 0.075436, 0.109581, 0.121783, 0.098774, 0.095753, 0.110179, 0.095334, 0.093613, 0.091697, 0.132375, 0.160046, 0.124968, 0.123392, 0.130111]"
S1N=C(SC)N2C1=NC(=O)C(=C\c1ccc(O)cc1)/C2=N\[H],"[0.172134, -0.422579, 0.301923, 0.017228, -0.366817, -0.183452, 0.307801, -0.517788, 0.569706, -0.474588, -0.193135, -0.028357, 0.040067, -0.057181, -0.264091, 0.340525, -0.502917, -0.223621, -0.106133, 0.433374, -0.630469, 0.327741, 0.159527, 0.140685, 0.140105, 0.111283, 0.117617, 0.132818, 0.411451, 0.133624, 0.113518]"
COc1cccc2c1NCC21CCN(Cc2ccccc2)CC1,"[-0.131331, -0.205636, 0.161413, -0.249147, -0.11378, -0.170656, -0.031764, 0.071847, -0.39113, -0.027163, 0.118727, -0.200195, -0.02599, -0.211181, -0.074815, 0.084311, -0.15802, -0.095361, -0.113906, -0.098046, -0.136005, -0.018288, -0.192354, 0.106797, 0.094781, 0.095858, 0.116211, 0.099581, 0.097355, 0.266739, 0.061323, 0.067103, 0.078976, 0.0831, 0.068239, 0.056845, 0.08192, 0.050938, 0.104041, 0.100519, 0.099685, 0.102269, 0.100545, 0.04725, 0.056547, 0.093111, 0.078737]"
Nc1ncnc2c1ncn2C1CC=C(P(=O)(O)O)OC1CO,"[-0.626285, 0.439017, -0.533967, 0.270411, -0.49466, 0.269616, -0.056008, -0.427524, 0.137452, -0.101456, 0.067378, -0.169926, -0.150287, -0.079898, 1.34925, -0.807215, -0.695974, -0.697305, -0.232912, 0.121991, 0.055239, -0.549474, 0.356181, 0.355646, 0.081462, 0.118897, 0.086935, 0.114382, 0.120832, 0.14466, 0.460753, 0.459905, 0.081471, 0.071783, 0.064225, 0.395405]"
O1CCN(C(=Nc2ccccc2)N=C(N(C)C)C(C)C)CC1,"[-0.31001, 0.047352, -0.057338, -0.207409, 0.472811, -0.537358, 0.259045, -0.197108, -0.089615, -0.143699, -0.091153, -0.1974, -0.523402, 0.34827, -0.091184, -0.22729, -0.219559, 0.039737, -0.360223, -0.352992, -0.058314, 0.048744, 0.053474, 0.07564, 0.065337, 0.093456, 0.111908, 0.099458, 0.097376, 0.099159, 0.113414, 0.108153, 0.098478, 0.10768, 0.105146, 0.105532, 0.097933, 0.075311, 0.106902, 0.105292, 0.115164, 0.114038, 0.10316, 0.112031, 0.071656, 0.085586, 0.072843, 0.053964]"
Clc1c(CNC(=O)Cc2n(C)ncc2Cl)ccc(Cl)c1,"[-0.086237, 0.120917, 0.00728, 0.002763, -0.422496, 0.567673, -0.566778, -0.307731, 0.063794, 0.185223, -0.247016, -0.321328, -0.084724, -0.036877, -0.079891, -0.103795, -0.163596, 0.169203, -0.124352, -0.223378, 0.083875, 0.101248, 0.283341, 0.140947, 0.129372, 0.11681, 0.127281, 0.136233, 0.13949, 0.116716, 0.129826, 0.14621]"
CCC[C@H](N)[P@@](=O)(O)C(S)=NCCc1ccccc1,"[-0.328832, -0.066583, -0.165936, -0.026515, -0.647505, 1.008235, -0.737664, -0.627103, -0.00419, -0.223035, -0.263097, 0.012818, -0.195876, 0.109653, -0.157748, -0.104437, -0.121706, -0.102139, -0.164654, 0.100465, 0.100214, 0.099441, 0.06716, 0.060342, 0.093484, 0.079253, 0.094941, 0.30462, 0.295793, 0.450681, 0.183531, 0.07906, 0.076788, 0.092529, 0.092961, 0.106504, 0.107383, 0.106362, 0.104443, 0.11036]"
O=C1Nc2c(cc(NC(=O)C)cc2)/C1=C1/Nc2c(cccc2)/C1=N\O,"[-0.558296, 0.529893, -0.42881, 0.180237, 0.013918, -0.217009, 0.20014, -0.456133, 0.640325, -0.609433, -0.476037, -0.171919, -0.19966, -0.221032, 0.197903, -0.340033, 0.205178, -0.074858, -0.088677, -0.138019, -0.062655, -0.202645, 0.104313, -0.104009, -0.342316, 0.343241, 0.09499, 0.315466, 0.151129, 0.151692, 0.140016, 0.117029, 0.127798, 0.325154, 0.114469, 0.107391, 0.108831, 0.132634, 0.389794]"
CC(N)C(=O)Nc1ccc(N(C)c2ccccc2)cn1,"[-0.373306, 0.125942, -0.711911, 0.504559, -0.526247, -0.443625, 0.376392, -0.21399, -0.113429, 0.115191, -0.157475, -0.219579, 0.17576, -0.186236, -0.085908, -0.120687, -0.079628, -0.182453, -0.002454, -0.4133, 0.119893, 0.115486, 0.11913, 0.066048, 0.295186, 0.293074, 0.306456, 0.1369, 0.122531, 0.09381, 0.107564, 0.114569, 0.121621, 0.105197, 0.104047, 0.104199, 0.113074, 0.093599]"
O=C1C(c2[n+](C)c3c(n2C)cccc3)=C(N)N(c2ccc(OC)cc2)C1,"[-0.496363, 0.437136, -0.418505, 0.287747, -0.020803, -0.218091, 0.081865, 0.081414, 0.003051, -0.214557, -0.156735, -0.084054, -0.079763, -0.165683, 0.426931, -0.621831, -0.16761, 0.122429, -0.151995, -0.193048, 0.268248, -0.200867, -0.136727, -0.226579, -0.135815, -0.147537, 0.131695, 0.137104, 0.124748, 0.132125, 0.132558, 0.129276, 0.134066, 0.122649, 0.121027, 0.135204, 0.362345, 0.353999, 0.12994, 0.136405, 0.103389, 0.102226, 0.116922, 0.128599, 0.132692, 0.130086, 0.130684]"
CCNC(=S)N=NC1=C(O)c2cccc3cccc1c23,"[-0.357591, 0.072348, -0.304915, 0.40082, -0.588625, -0.246937, -0.082278, -0.047206, 0.298252, -0.385268, -0.047691, -0.059203, -0.103407, -0.098943, 0.072947, -0.142096, -0.0921, -0.104623, 0.003988, -0.027989, 0.115206, 0.122489, 0.111855, 0.0621, 0.069142, 0.303432, 0.375127, 0.118649, 0.113746, 0.116916, 0.109689, 0.10945, 0.112713]"
CC(NCc1ccc(C)cc1)=C1N=C(c2ccoc2)OC1=O,"[-0.416141, 0.322581, -0.302941, -0.016902, 0.050944, -0.140097, -0.156092, 0.162807, -0.374788, -0.159861, -0.139216, -0.151692, -0.454655, 0.391382, -0.092826, -0.218001, 0.026872, -0.118707, 0.025558, -0.313935, 0.5307, -0.543573, 0.141869, 0.144716, 0.151905, 0.287311, 0.079588, 0.081708, 0.11221, 0.107802, 0.118551, 0.118124, 0.119714, 0.110985, 0.110131, 0.153216, 0.123046, 0.127708]"
COC1(OC)C(c2ccccc2)C(C#N)(C#N)C1(OC)OC,"[-0.131905, -0.270303, 0.301073, -0.262244, -0.129897, -0.149247, 0.080585, -0.144499, -0.100221, -0.096314, -0.089188, -0.114492, -0.031774, 0.290031, -0.409169, 0.286109, -0.408057, 0.291121, -0.265995, -0.120471, -0.259447, -0.125356, 0.095101, 0.108859, 0.093571, 0.096091, 0.110752, 0.103609, 0.109545, 0.109458, 0.105322, 0.10198, 0.104166, 0.102491, 0.115595, 0.094084, 0.096692, 0.111133, 0.102606, 0.098603]"
CCS(=O)(=O)N1CCNCC1c1nc2ccccc2[nH]1,"[-0.306162, -0.256049, 1.149695, -0.576373, -0.584665, -0.354205, -0.037229, -0.013362, -0.420654, -0.026397, 0.040316, 0.318105, -0.492002, 0.147719, -0.164921, -0.120944, -0.106911, -0.192508, 0.140928, -0.35354, 0.118171, 0.127101, 0.119513, 0.141792, 0.141799, 0.075887, 0.095048, 0.051275, 0.078284, 0.252034, 0.083707, 0.056655, 0.098915, 0.124236, 0.103223, 0.098909, 0.121046, 0.321563]"
Clc1ccc(Cn2c3c([n+](N)c2)cc(C)c(C)c3)cc1,"[-0.115082, 0.158685, -0.146076, -0.11625, 0.04997, -0.070902, 0.009488, 0.083439, 0.047607, 0.169259, -0.538202, 0.068833, -0.219681, 0.129982, -0.36778, 0.127804, -0.371258, -0.212075, -0.120473, -0.144202, 0.134296, 0.11619, 0.123404, 0.11657, 0.315429, 0.312711, 0.169662, 0.135245, 0.128832, 0.128244, 0.127844, 0.128814, 0.12976, 0.129436, 0.126507, 0.120561, 0.133408]"
CN1C2CCC1CC(NC(=O)c1ccc(Cl)c3c1OC(C)(C)C3)C2,"[-0.222921, -0.241886, 0.122488, -0.186551, -0.187277, 0.11984, -0.241712, 0.189298, -0.452017, 0.54847, -0.563248, -0.166626, -0.085769, -0.20605, 0.125379, -0.120925, -0.067624, 0.225773, -0.267019, 0.401156, -0.429068, -0.430464, -0.245664, -0.239289, 0.096362, 0.095804, 0.076577, 0.05465, 0.074247, 0.081821, 0.07387, 0.085624, 0.055412, 0.090758, 0.08077, 0.054393, 0.299098, 0.11602, 0.125965, 0.125176, 0.130564, 0.128727, 0.127004, 0.127732, 0.126493, 0.112807, 0.111399, 0.086776, 0.083658]"
O=C1C2OC3(CCCCC3)OC2C(O)N1Cc1ccccc1,"[-0.518838, 0.464998, 0.023581, -0.344129, 0.459804, -0.247072, -0.105125, -0.128461, -0.101551, -0.253358, -0.35459, 0.0509, 0.280637, -0.550917, -0.262347, -0.049438, 0.076405, -0.141011, -0.091989, -0.107958, -0.09417, -0.151008, 0.083322, 0.103478, 0.101233, 0.071681, 0.068754, 0.065261, 0.06449, 0.071353, 0.070281, 0.102935, 0.102776, 0.067171, 0.069443, 0.389667, 0.086445, 0.09896, 0.109886, 0.104402, 0.104101, 0.104249, 0.105751]"
CCC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2C,"[-0.327372, -0.109019, -0.079263, 0.103228, -0.213391, 0.033646, -0.122727, -0.277423, 0.325764, -0.509164, -0.27345, 0.037417, 0.055536, 0.063752, -0.134003, -0.096729, -0.114364, -0.096657, -0.145248, -0.190142, -0.01791, -0.210075, -0.235111, 0.103405, 0.09897, 0.099553, 0.076158, 0.068282, 0.057621, 0.052623, 0.085957, 0.083009, 0.105803, 0.12224, 0.396091, 0.120727, 0.104179, 0.102433, 0.102201, 0.101644, 0.101796, 0.089155, 0.08438, 0.064635, 0.043541, 0.096474, 0.100292, 0.071536]"
NC(=O)c1onc(S(=O)(=O)c2cccs2)c1N,"[-0.701744, 0.573066, -0.575179, -0.092515, -0.013154, -0.158924, -0.100834, 1.072173, -0.545596, -0.53912, -0.226408, -0.076318, -0.107278, -0.146401, 0.173101, 0.225623, -0.600377, 0.364841, 0.341772, 0.145678, 0.134799, 0.164659, 0.349334, 0.338804]"
S1c2n3c4c(nc3c(C#N)c(C)c2CC1)cccc4,"[-0.036572, 0.123961, -0.069538, 0.083243, 0.171702, -0.485886, 0.297821, -0.140063, 0.302804, -0.455527, 0.152003, -0.374018, -0.083813, -0.121017, -0.119344, -0.161477, -0.09826, -0.107161, -0.166958, 0.134293, 0.136168, 0.136764, 0.09735, 0.096996, 0.11381, 0.113432, 0.130126, 0.108851, 0.110156, 0.110153]"
O=c1[nH]c(OC)c(OC)c(O)c1C(=O)C1CCCCC1,"[-0.563508, 0.544684, -0.430385, 0.349242, -0.198143, -0.127419, -0.114698, -0.208379, -0.147606, 0.303214, -0.426058, -0.372232, 0.484498, -0.47733, -0.09573, -0.140502, -0.122244, -0.124422, -0.119594, -0.144239, 0.340083, 0.112487, 0.101545, 0.112608, 0.097342, 0.114271, 0.09855, 0.400358, 0.070388, 0.075005, 0.068931, 0.065535, 0.06465, 0.066803, 0.060328, 0.064849, 0.067346, 0.073843, 0.07593]"
CC(C)(C)OC(=O)N1CCC2(CCNC2)C(F)(F)C1,"[-0.423455, 0.452024, -0.43995, -0.439624, -0.35867, 0.673861, -0.584027, -0.218205, -0.013783, -0.202297, -0.007458, -0.203133, 0.021988, -0.43936, -0.033423, 0.47938, -0.232901, -0.22778, -0.168476, 0.121045, 0.121066, 0.121572, 0.126537, 0.121592, 0.125317, 0.122939, 0.12753, 0.126997, 0.091888, 0.063812, 0.099216, 0.089418, 0.08232, 0.083578, 0.071571, 0.057601, 0.240447, 0.083519, 0.063574, 0.100609, 0.123141]"
Cc1ccc([C@@H]2C[C@H]3C[C@H]4OC(=O)[C@@H]2[C@H]4N3C)cc1,"[-0.371577, 0.148736, -0.164087, -0.153362, 0.064275, 0.009952, -0.201775, 0.130318, -0.269204, 0.161545, -0.312753, 0.596025, -0.537545, -0.19066, 0.03353, -0.187329, -0.227406, -0.143369, -0.167723, 0.114626, 0.114333, 0.113887, 0.10735, 0.10566, 0.065918, 0.084589, 0.079858, 0.059059, 0.109058, 0.093251, 0.059843, 0.11514, 0.080025, 0.100661, 0.080263, 0.101436, 0.093379, 0.104071]"
COc1ncc(-c2ncc(C(F)(F)F)cc2Cl)cc1C#N,"[-0.126726, -0.198151, 0.398668, -0.398874, 0.116981, -0.051365, 0.174187, -0.321338, 0.097574, -0.159318, 0.770228, -0.251346, -0.248306, -0.246145, -0.088916, 0.074182, -0.072615, -0.065575, -0.093231, 0.299554, -0.437312, 0.105555, 0.107372, 0.117629, 0.106344, 0.111195, 0.145588, 0.134158]"
Clc1ccc(S(=O)(=O)ON=C(N)c2ccncc2)cc1,"[-0.117629, 0.176173, -0.149069, -0.051187, -0.12587, 1.164878, -0.539229, -0.533572, -0.243559, -0.320958, 0.364021, -0.648313, 0.048057, -0.164809, 0.103859, -0.343963, 0.103065, -0.171551, -0.052519, -0.14691, 0.138117, 0.133725, 0.337997, 0.337516, 0.129213, 0.089306, 0.087276, 0.123684, 0.133967, 0.138286]"
NCc1cc(-c2ccc(C(Cl)(Cl)Cl)cc2)n[nH]1,"[-0.678272, 0.013782, 0.166576, -0.347676, 0.135125, 0.063585, -0.108147, -0.103658, -0.023238, 0.308049, -0.134771, -0.134262, -0.112829, -0.104999, -0.124829, -0.311079, -0.128698, 0.285325, 0.289045, 0.080878, 0.062169, 0.148766, 0.114275, 0.11212, 0.110613, 0.117818, 0.304331]"
CC(C)(C)c1csc(-n2cc(CCC(=O)O)nn2)c1C#N,"[-0.389435, 0.2424, -0.382473, -0.38714, 0.038796, -0.22793, 0.125517, 0.035697, 0.119141, -0.161544, 0.147605, -0.145233, -0.300284, 0.694385, -0.531417, -0.571412, -0.244263, -0.117422, -0.066677, 0.296145, -0.427693, 0.115018, 0.119461, 0.113824, 0.111082, 0.110032, 0.118366, 0.112413, 0.112923, 0.118767, 0.163072, 0.160177, 0.107169, 0.105766, 0.127574, 0.132023, 0.425574]"
ClC(=O)c1cc(C(Cl)=O)cc(C(Cl)=O)c1,"[-0.165806, 0.497125, -0.383338, -0.021903, -0.06376, -0.019901, 0.498369, -0.166258, -0.382184, -0.051848, -0.02593, 0.495352, -0.166274, -0.384543, -0.045398, 0.116249, 0.12767, 0.142379]"
N#CCn1nc2n(c(=O)c1=O)CCN2c1ccccc1,"[-0.433993, 0.310673, -0.079218, 0.030425, -0.393049, 0.375012, -0.168105, 0.412724, -0.466253, 0.336278, -0.472958, -0.018228, -0.032499, -0.172688, 0.184042, -0.190663, -0.072002, -0.120792, -0.079658, -0.192186, 0.147058, 0.15138, 0.10525, 0.104303, 0.094664, 0.088216, 0.113366, 0.106209, 0.106085, 0.10873, 0.117877]"
O=C1O[C@H]2/C=C(/C)C[C@H](O)/C=C(/CO)C[C@@H](OC(=O)C(=C)C)[C@@H]2C1=C,"[-0.527047, 0.565046, -0.299591, 0.19762, -0.287063, 0.175581, -0.376689, -0.247874, 0.276661, -0.573805, -0.242478, 0.065246, 0.08138, -0.539858, -0.247011, 0.202524, -0.306382, 0.553043, -0.513376, 0.044635, -0.292845, -0.36192, -0.143932, -0.029397, -0.245321, 0.055834, 0.119, 0.115321, 0.120311, 0.122522, 0.095821, 0.101196, 0.050467, 0.372527, 0.112464, 0.055598, 0.054929, 0.371297, 0.102166, 0.113476, 0.059723, 0.144841, 0.147799, 0.120184, 0.124753, 0.123411, 0.106662, 0.146456, 0.136094]"
NC(=O)C(Cc1cccc(N)c1)c1ccc(F)cc1,"[-0.709908, 0.612613, -0.572657, -0.144123, -0.183605, 0.133466, -0.206657, -0.067206, -0.253486, 0.311842, -0.681092, -0.300585, 0.061889, -0.11139, -0.229054, 0.296448, -0.170981, -0.227813, -0.108002, 0.346789, 0.338259, 0.095367, 0.092792, 0.092686, 0.098168, 0.096517, 0.114035, 0.32244, 0.325237, 0.121709, 0.111855, 0.140353, 0.141477, 0.112614]"
O=C(Oc1cc2c(cc1)NC([n+]1cc(C(=O)N)ccc1)C2C)N(C)C,"[-0.573268, 0.652891, -0.3063, 0.258749, -0.232606, -0.00891, 0.153668, -0.178055, -0.193166, -0.438753, 0.206079, 0.025245, 0.054372, -0.056269, 0.592734, -0.55119, -0.6921, -0.013334, -0.093451, 0.078655, -0.013327, -0.353752, -0.144096, -0.216258, -0.212925, 0.150092, 0.131369, 0.138593, 0.308253, 0.088596, 0.145941, 0.355999, 0.376486, 0.145354, 0.15197, 0.137269, 0.089171, 0.131018, 0.116922, 0.120811, 0.102292, 0.113553, 0.115415, 0.105431, 0.120667, 0.110165]"
CC1CC(C)CN(Cc2c(O)c(=O)cc(CO)n2C2CC2)C1,"[-0.363862, 0.056192, -0.193093, 0.06898, -0.363054, -0.061118, -0.188599, -0.07741, 0.05063, 0.096092, -0.442101, 0.350588, -0.569072, -0.37104, 0.15951, 0.054406, -0.531913, -0.051825, 0.072632, -0.247214, -0.240306, -0.073056, 0.106769, 0.098651, 0.107372, 0.042867, 0.074545, 0.073121, 0.053445, 0.101021, 0.102266, 0.10566, 0.063079, 0.043775, 0.056395, 0.09019, 0.380594, 0.143423, 0.060775, 0.083096, 0.363558, 0.088126, 0.133295, 0.127634, 0.128905, 0.115344, 0.060712, 0.060012]"
O=C(NCc1n[nH]c(=O)c2ccccc12)C1NCCc2[nH]cnc21,"[-0.581046, 0.511086, -0.385387, -0.037318, 0.139475, -0.227199, -0.212482, 0.486732, -0.571053, -0.062393, -0.080626, -0.084194, -0.067003, -0.115976, 0.020233, 0.003094, -0.438379, 0.022457, -0.206002, 0.121689, -0.304994, 0.119798, -0.419415, 0.054126, 0.289817, 0.091098, 0.079519, 0.310986, 0.116659, 0.112151, 0.114001, 0.108096, 0.087403, 0.254943, 0.072432, 0.048477, 0.090169, 0.098966, 0.335044, 0.105017]"
Cc1cn2c(N)c(-c3ccc4nc(O)oc4c3)nc2s1,"[-0.358251, 0.058617, -0.117988, -0.065846, 0.240126, -0.65627, -0.009966, 0.076494, -0.163418, -0.15367, 0.141939, -0.574747, 0.630755, -0.488563, -0.245587, 0.169481, -0.225186, -0.459998, 0.201087, -0.006693, 0.138852, 0.129838, 0.128971, 0.146602, 0.323666, 0.321288, 0.105955, 0.12614, 0.442641, 0.14373]"
O=C(NC1CC1)c1c2ccccc2nn1-c1ccccc1,"[-0.556992, 0.505423, -0.408165, 0.150991, -0.262793, -0.26584, -0.080687, -0.042636, -0.125233, -0.107939, -0.093732, -0.154451, 0.155227, -0.352911, 0.167774, 0.137762, -0.153262, -0.081589, -0.098599, -0.076663, -0.146359, 0.294671, 0.092697, 0.121815, 0.119881, 0.119806, 0.120152, 0.103831, 0.107808, 0.107895, 0.123891, 0.127573, 0.112662, 0.107491, 0.109948, 0.120553]"
COc1ccc(NC(=O)c2c(SC)nsc2SC)cc1,"[-0.133407, -0.217023, 0.248289, -0.229613, -0.171926, 0.211814, -0.42636, 0.558514, -0.527991, -0.210351, 0.187494, -0.013581, -0.343546, -0.396263, 0.168766, -0.04288, 0.054296, -0.361026, -0.155567, -0.201192, 0.095132, 0.110098, 0.09478, 0.119836, 0.123329, 0.306049, 0.139876, 0.141924, 0.157138, 0.165599, 0.140762, 0.145112, 0.13219, 0.129728]"
CCN(C(=O)N1CCCC(C(=O)O)C1)c1ccccc1,"[-0.356229, 0.043819, -0.254642, 0.580229, -0.577758, -0.232398, -0.01499, -0.14362, -0.140176, -0.16106, 0.659697, -0.52303, -0.563223, -0.030858, 0.186203, -0.189755, -0.080949, -0.124345, -0.080548, -0.178135, 0.111063, 0.104997, 0.113925, 0.072634, 0.074669, 0.066533, 0.073424, 0.087677, 0.077732, 0.088597, 0.078755, 0.099763, 0.418102, 0.073713, 0.094867, 0.121196, 0.102997, 0.103351, 0.104866, 0.112908]"
Fc1cccc(I)c1-c1nnn[nH]1,"[-0.14214, 0.293034, -0.224154, -0.022873, -0.144637, 0.062448, -0.045222, -0.147677, 0.290516, -0.309365, -0.073703, -0.09348, -0.18696, 0.152392, 0.120559, 0.126905, 0.344356]"
CC(C)(C)OC(=O)NCC12CCCCC1CNC2,"[-0.429816, 0.458282, -0.435836, -0.439684, -0.385771, 0.728383, -0.617318, -0.479186, -0.028087, 0.068837, -0.177274, -0.113501, -0.119126, -0.149993, -0.03715, -0.016761, -0.466048, -0.043512, 0.122477, 0.122376, 0.1255, 0.121809, 0.127401, 0.123124, 0.127033, 0.123008, 0.123876, 0.315185, 0.079414, 0.070868, 0.074598, 0.074443, 0.066582, 0.063179, 0.066328, 0.061969, 0.068054, 0.069496, 0.055782, 0.054122, 0.074157, 0.236349, 0.075236, 0.061194]"
CCN1c2ccc(N)cc2N(COC)CC1(CC)CC,"[-0.361601, 0.033029, -0.21588, 0.057847, -0.156898, -0.269989, 0.306431, -0.680371, -0.345452, 0.124521, -0.198025, 0.153302, -0.24781, -0.136286, -0.104324, 0.19476, -0.14333, -0.320703, -0.150609, -0.322244, 0.100221, 0.099977, 0.105805, 0.053234, 0.064845, 0.109052, 0.115316, 0.317725, 0.31832, 0.122209, 0.033053, 0.05289, 0.081095, 0.103862, 0.08326, 0.086364, 0.051916, 0.070607, 0.068037, 0.098393, 0.092797, 0.095856, 0.080087, 0.07276, 0.104541, 0.10197, 0.099438]"
Cc1nc2scc(-c3cccnc3)n2c1CC#N,"[-0.377173, 0.191404, -0.479368, 0.212888, 0.085338, -0.282167, 0.139571, -0.003692, -0.080821, -0.140105, 0.099839, -0.323662, 0.064068, -0.076578, 0.007447, -0.187203, 0.329223, -0.465991, 0.138772, 0.126031, 0.122211, 0.180467, 0.125884, 0.126697, 0.090494, 0.097661, 0.125239, 0.153526]"
CN(C)C(=O)NC(Nc1ncccn1)(C(F)(F)F)C(F)(F)F,"[-0.220903, -0.141436, -0.221341, 0.61686, -0.559566, -0.51445, 0.085188, -0.452038, 0.527585, -0.41714, 0.163038, -0.246929, 0.160081, -0.455534, 0.695712, -0.20604, -0.24036, -0.221549, 0.693792, -0.217851, -0.215205, -0.229142, 0.106592, 0.101067, 0.118533, 0.104329, 0.106111, 0.125133, 0.309282, 0.321486, 0.09859, 0.129327, 0.096778]"
Cc1nc2c(n1C(C)C)CCC(CC1CCNCC1)C2,"[-0.41574, 0.317534, -0.535031, 0.105488, 0.029859, -0.125924, 0.224032, -0.388305, -0.392246, -0.170093, -0.147617, 0.037038, -0.193968, 0.051369, -0.191525, 0.015839, -0.454828, 0.023822, -0.192973, -0.200343, 0.145827, 0.126928, 0.127808, 0.052872, 0.112915, 0.116964, 0.119157, 0.116254, 0.113294, 0.120133, 0.076789, 0.080226, 0.076838, 0.073699, 0.048947, 0.066968, 0.074291, 0.040935, 0.072798, 0.074106, 0.04561, 0.060368, 0.235999, 0.056601, 0.055937, 0.066897, 0.072193, 0.083735, 0.088523]"
Cn1ncc(Br)c1NC(=O)c1ccc(F)cc1Cl,"[-0.237814, 0.160207, -0.309359, -0.055728, -0.109139, -0.067166, 0.196441, -0.443197, 0.551608, -0.506551, -0.133179, -0.048173, -0.227709, 0.328406, -0.152181, -0.285771, 0.159063, -0.092527, 0.112716, 0.133284, 0.128602, 0.139585, 0.315806, 0.127641, 0.149653, 0.165481]"
C(=Nc1nc2ccccc2[nH]1)N1CCC[C@H](c2cccnc2)C1,"[0.23405, -0.519624, 0.502042, -0.573576, 0.158413, -0.176754, -0.12681, -0.121738, -0.202851, 0.141013, -0.385388, -0.065128, -0.03655, -0.14732, -0.157325, -0.02422, 0.032564, -0.094778, -0.140368, 0.079566, -0.348683, 0.036329, -0.052722, 0.087249, 0.117005, 0.100288, 0.099494, 0.119253, 0.331415, 0.09162, 0.075726, 0.091943, 0.081097, 0.076902, 0.082685, 0.075114, 0.098396, 0.11674, 0.082974, 0.087687, 0.093023, 0.081248]"
CC(C)(C#CC(O)(c1ccccc1)c1ccccc1)N1CCCCC1,"[-0.406222, 0.334801, -0.407359, -0.088456, -0.199611, 0.326431, -0.548921, 0.003886, -0.131467, -0.094442, -0.106507, -0.092446, -0.131169, 0.038537, -0.130532, -0.091876, -0.107244, -0.101653, -0.127918, -0.262753, -0.023323, -0.154708, -0.113557, -0.156433, -0.019106, 0.1171, 0.120103, 0.1176, 0.121061, 0.117049, 0.119446, 0.381081, 0.108411, 0.104669, 0.102246, 0.104397, 0.103115, 0.105097, 0.102156, 0.101741, 0.105233, 0.115218, 0.063387, 0.05379, 0.074254, 0.070394, 0.062528, 0.061631, 0.071538, 0.067538, 0.055109, 0.066156]"
CCNCCNC(=O)c1c(O)[nH]c2ccccc2c1=O,"[-0.368606, 0.064711, -0.433937, -0.013612, 0.001559, -0.350496, 0.542385, -0.483779, -0.452798, 0.552753, -0.592776, -0.394332, 0.231813, -0.21469, -0.060924, -0.131753, -0.079921, -0.126445, 0.419331, -0.533489, 0.102379, 0.108041, 0.105609, 0.059891, 0.052887, 0.243564, 0.056608, 0.078799, 0.073786, 0.075391, 0.294951, 0.395043, 0.322, 0.126463, 0.108743, 0.108457, 0.112393]"
OC(C1=CCn2c1nc1ccccc21)c1ccccc1,"[-0.555006, 0.212478, -0.034316, -0.140418, -0.023002, -0.093396, 0.26162, -0.484305, 0.14468, -0.160917, -0.125687, -0.106112, -0.188122, 0.0952, 0.022721, -0.147973, -0.091816, -0.108635, -0.088774, -0.137567, 0.377698, 0.054142, 0.135458, 0.107794, 0.109101, 0.121323, 0.103394, 0.103801, 0.117401, 0.104368, 0.102995, 0.10188, 0.105729, 0.104267]"
N#Cc1ccccc1Cn1c(Cl)cc(=O)[nH]c1=O,"[-0.435685, 0.265343, -0.008198, -0.097991, -0.089794, -0.058651, -0.125644, 0.053169, -0.065973, -0.173001, 0.283667, -0.027283, -0.428353, 0.613598, -0.556398, -0.476725, 0.647598, -0.573043, 0.128624, 0.118857, 0.116603, 0.119561, 0.130422, 0.102792, 0.186487, 0.350019]"
Brc1n[nH]c2nc([S+](O)C)[nH]c(=O)c12,"[-0.008044, 0.177915, -0.238292, -0.136204, 0.351999, -0.434936, 0.27255, 0.747632, -0.502762, -0.484232, -0.38342, 0.584431, -0.480259, -0.273593, 0.344118, 0.471551, 0.211189, 0.214696, 0.210741, 0.354921]"
CC#CCS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl,"[-0.29538, -0.001123, -0.162361, -0.242378, 1.097714, -0.587751, -0.578841, -0.149397, -0.043446, -0.14074, 0.171362, -0.070459, -0.194828, 0.651451, -0.494703, -0.530166, 0.148369, -0.038072, 0.141388, 0.140668, 0.136828, 0.186889, 0.163879, 0.122138, 0.142648, 0.426311]"
C[C@@H]1ON(C)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]12,"[-0.402869, 0.220143, -0.282111, -0.038559, -0.272664, 0.07166, -0.233709, 0.083723, 0.102551, -0.340379, 0.16835, -0.207124, -0.113418, -0.140308, -0.139283, -0.035563, -0.085856, -0.154205, -0.023452, -0.244878, -0.051914, -0.103072, 0.113416, 0.115935, 0.117568, 0.05133, 0.112983, 0.084765, 0.111236, 0.049945, 0.091091, 0.091108, 0.052752, 0.311124, 0.118841, 0.098647, 0.099235, 0.10636, 0.080888, 0.089237, 0.044649, 0.071597, 0.055853, 0.069378, 0.084999]"
COc1c(Br)cc(Cl)cc1C(N)C1CCCOC1,"[-0.136311, -0.221215, 0.152696, 0.025259, -0.082837, -0.203718, 0.165178, -0.129284, -0.197706, -0.021252, 0.155014, -0.704478, -0.058627, -0.147627, -0.160693, 0.072327, -0.303912, 0.042001, 0.093561, 0.098793, 0.104327, 0.142988, 0.128071, 0.059936, 0.28691, 0.288042, 0.054287, 0.078771, 0.072755, 0.075027, 0.0715, 0.063322, 0.03339, 0.040324, 0.063181]"
CCOC(=O)c1c(C)noc1-c1c(F)cccc1Cl,"[-0.363513, 0.120221, -0.272007, 0.601965, -0.542642, -0.28805, 0.27483, -0.385404, -0.271099, -0.059654, 0.243448, -0.169007, 0.303758, -0.139126, -0.237824, -0.017523, -0.181965, 0.16169, -0.08512, 0.115114, 0.116258, 0.116685, 0.07158, 0.067657, 0.140588, 0.138056, 0.14018, 0.15081, 0.116478, 0.133614]"
S1C(N)=N[C@]2(c3c(F)cc(F)cc3)[C@H]([C@H]1C)C[C@H](COC)OC2,"[-0.205057, 0.413222, -0.668819, -0.508349, 0.212994, -0.109385, 0.296288, -0.146208, -0.365498, 0.325918, -0.161709, -0.256176, -0.08104, -0.070629, 0.083943, -0.366178, -0.225623, 0.167133, -0.00226, -0.24088, -0.137134, -0.286877, -0.000949, 0.337974, 0.332236, 0.173852, 0.140384, 0.115894, 0.06611, 0.088878, 0.110185, 0.114227, 0.120352, 0.088353, 0.09323, 0.035934, 0.058591, 0.060157, 0.080603, 0.098794, 0.080143, 0.080943, 0.056436]"
CC(C)(Sc1ncc(C(F)(F)F)cc1Cl)C(N)C(=O)O,"[-0.401949, 0.223444, -0.396797, -0.179982, 0.162612, -0.289527, 0.092982, -0.153334, 0.771322, -0.244299, -0.250135, -0.253548, -0.087971, 0.090265, -0.082471, 0.010816, -0.664005, 0.639354, -0.5553, -0.542476, 0.122289, 0.121695, 0.117445, 0.127289, 0.120791, 0.122925, 0.111405, 0.145065, 0.096512, 0.298046, 0.297847, 0.429689]"
C=CCc1c(C)nc(SCC(=O)Nc2ccccc2)[nH]c1=O,"[-0.349931, -0.012944, -0.135901, -0.180311, 0.319197, -0.398788, -0.472985, 0.362867, -0.041965, -0.27765, 0.573509, -0.527121, -0.421791, 0.250385, -0.199302, -0.076859, -0.130941, -0.083552, -0.201358, -0.391361, 0.532801, -0.555305, 0.135655, 0.130516, 0.091041, 0.094763, 0.102202, 0.141219, 0.134435, 0.12609, 0.159232, 0.146587, 0.261755, 0.127554, 0.105379, 0.10419, 0.105559, 0.11351, 0.33962]"
Cc1c(C)c2c(c(C)c1N1CCNCC1)OC(C)C(=O)N2C,"[-0.350596, 0.017031, 0.02339, -0.355908, -0.014944, 0.098893, -0.021793, -0.345175, 0.051774, -0.188026, -0.061397, -0.002459, -0.437191, -0.006804, -0.052648, -0.238944, 0.137185, -0.383862, 0.439148, -0.525244, -0.100052, -0.211597, 0.105704, 0.109871, 0.10993, 0.119894, 0.118151, 0.113741, 0.112261, 0.116809, 0.119115, 0.05574, 0.057012, 0.066103, 0.071194, 0.239313, 0.052186, 0.067874, 0.040007, 0.074274, 0.065907, 0.123993, 0.126881, 0.124263, 0.115599, 0.102054, 0.121339]"
CCCCC(c1nnn[nH]1)n1nnc2ccccc12,"[-0.328038, -0.069366, -0.124538, -0.176492, 0.034624, 0.25506, -0.288829, -0.085188, -0.099075, -0.186758, 0.034669, -0.120058, -0.260563, 0.109032, -0.133015, -0.105988, -0.072331, -0.159268, 0.07674, 0.099718, 0.100925, 0.098411, 0.067717, 0.064371, 0.07079, 0.075936, 0.091401, 0.09778, 0.107732, 0.357198, 0.128744, 0.111056, 0.11073, 0.116874]"
O=C(N1C(=O)NCC1)N1Cc2[nH]c3c(cccc3)c2CC1,"[-0.575054, 0.606502, -0.3054, 0.636151, -0.597573, -0.459931, 0.025041, -0.024755, -0.210028, -0.07291, 0.122156, -0.342029, 0.163656, -0.035545, -0.134112, -0.138355, -0.113182, -0.199292, -0.099317, -0.15428, -0.029926, 0.33469, 0.072219, 0.068507, 0.089291, 0.083947, 0.110925, 0.088704, 0.32911, 0.10274, 0.099283, 0.098041, 0.116477, 0.079366, 0.094181, 0.080652, 0.090047]"
S(=O)(=O)(OC[C@H]1O[C@H](n2nc(C(=S)N)nc2)[C@H](O)[C@@H]1O)N,"[1.381732, -0.565547, -0.588175, -0.370146, 0.023655, 0.103162, -0.314382, 0.183607, 0.075626, -0.311981, 0.235529, 0.309765, -0.488981, -0.550334, -0.419227, 0.11767, 0.116992, -0.525799, 0.134173, -0.531339, -0.838306, 0.082069, 0.100131, 0.074008, 0.082722, 0.335058, 0.357841, 0.138518, 0.068139, 0.383812, 0.076782, 0.358615, 0.382539, 0.38207]"
NC(Cc1nc2ccccc2n1CCP(=O)(O)O)C(=O)O,"[-0.709288, 0.086601, -0.275821, 0.324392, -0.53035, 0.145428, -0.171898, -0.124167, -0.108183, -0.188335, 0.081574, -0.100331, 0.037376, -0.460557, 1.387273, -0.816232, -0.69093, -0.69798, 0.650809, -0.58191, -0.537422, 0.298938, 0.298071, 0.073514, 0.124096, 0.128013, 0.124763, 0.109788, 0.109167, 0.125281, 0.084401, 0.107291, 0.163143, 0.168018, 0.456341, 0.46275, 0.446373]"
CC1(C)CCC2(CN(C(=O)OC(C)(C)C)CC2=O)N1,"[-0.410982, 0.354727, -0.414725, -0.192751, -0.179023, 0.140085, -0.081794, -0.235987, 0.675564, -0.591116, -0.356701, 0.454864, -0.437041, -0.423101, -0.43555, -0.143931, 0.446151, -0.450627, -0.503947, 0.115686, 0.117589, 0.113101, 0.110785, 0.115875, 0.108407, 0.088289, 0.083284, 0.092158, 0.084975, 0.080346, 0.080121, 0.126523, 0.122672, 0.127581, 0.121342, 0.1211, 0.121591, 0.127449, 0.122918, 0.121474, 0.115086, 0.118049, 0.249483]"
NCc1nc(N2CCCCCC2)nc2c1CCCC2,"[-0.671699, 0.003985, 0.219976, -0.511742, 0.463556, -0.161134, -0.02405, -0.14455, -0.121366, -0.120773, -0.143801, -0.01642, -0.495895, 0.276672, -0.136788, -0.140586, -0.1181, -0.109747, -0.190348, 0.277289, 0.28676, 0.080898, 0.067359, 0.068515, 0.065608, 0.068169, 0.073403, 0.069033, 0.068417, 0.065065, 0.064862, 0.070136, 0.081514, 0.064974, 0.056252, 0.079898, 0.081603, 0.063043, 0.067088, 0.069371, 0.066751, 0.093037, 0.093767]"
CN(C)C1CCc2ccc(O)cc2C1c1ccccc1,"[-0.224825, -0.172215, -0.224951, 0.096018, -0.174514, -0.154588, 0.022721, -0.120518, -0.270887, 0.324681, -0.506952, -0.274697, 0.061235, -0.091316, 0.089742, -0.149425, -0.095399, -0.115511, -0.093537, -0.149257, 0.075872, 0.092807, 0.100856, 0.074369, 0.09862, 0.088838, 0.026888, 0.079975, 0.086043, 0.085555, 0.076452, 0.102915, 0.123216, 0.394764, 0.127207, 0.078105, 0.105999, 0.101198, 0.100349, 0.102732, 0.101439]"
CC(C(=O)O)C1(C)Sc2ccccc2NC1=O,"[-0.33762, -0.107712, 0.67582, -0.560533, -0.563073, 0.060412, -0.385265, -0.104834, -0.026536, -0.119421, -0.113844, -0.085042, -0.191371, 0.190485, -0.398337, 0.512329, -0.516235, 0.121239, 0.119167, 0.126068, 0.100755, 0.428921, 0.123033, 0.127403, 0.137971, 0.117967, 0.110854, 0.10682, 0.126707, 0.323872]"
CC(C(=O)NCCCn1ncccc1=O)n1ncccc1=O,"[-0.373174, 0.017419, 0.509699, -0.547477, -0.412682, 0.041762, -0.181221, -0.048039, 0.064459, -0.230125, 0.010079, -0.062956, -0.204241, 0.453006, -0.571926, 0.036056, -0.191398, 0.006709, -0.061483, -0.202621, 0.461126, -0.575198, 0.118274, 0.129283, 0.126794, 0.096483, 0.303539, 0.08924, 0.069578, 0.084083, 0.095681, 0.098072, 0.090613, 0.105284, 0.127836, 0.145885, 0.104819, 0.131844, 0.144915]"
Cc1cc(C)c2c(c1)N(C)CC2CN1CCNCC1,"[-0.367723, 0.175923, -0.283663, 0.133928, -0.360753, -0.105725, 0.149195, -0.293078, -0.150083, -0.2143, -0.05513, -0.018845, -0.067388, -0.188235, -0.067078, -0.009284, -0.439836, -0.008899, -0.061562, 0.113197, 0.112734, 0.114228, 0.103439, 0.111969, 0.112857, 0.116438, 0.115309, 0.101682, 0.080179, 0.104551, 0.06416, 0.066493, 0.062761, 0.049038, 0.076398, 0.042884, 0.071103, 0.064324, 0.067577, 0.237369, 0.067471, 0.065781, 0.042209, 0.068384]"
Clc1cc(C2=NN(C(=S)N(CC)CC)CC2)ccc1,"[-0.13643, 0.161967, -0.18853, 0.047769, 0.174469, -0.236137, 0.036963, 0.291904, -0.604086, -0.103513, 0.036893, -0.351053, 0.026014, -0.353976, -0.032096, -0.217192, -0.144209, -0.066012, -0.160771, 0.122639, 0.069758, 0.070659, 0.104048, 0.114487, 0.107315, 0.071269, 0.068725, 0.113597, 0.108375, 0.108157, 0.088598, 0.088034, 0.116515, 0.111608, 0.111574, 0.114395, 0.128273]"
CCc1nn(C)c2c1C(c1ccccc1)NCC(=O)N2C,"[-0.313962, -0.113441, 0.157916, -0.39164, 0.129727, -0.239696, 0.127529, -0.209455, 0.122814, 0.045044, -0.149097, -0.091586, -0.1072, -0.088394, -0.124877, -0.428695, -0.119573, 0.505211, -0.555118, -0.132547, -0.212816, 0.101575, 0.093389, 0.098818, 0.085191, 0.078953, 0.109292, 0.121901, 0.134841, 0.058298, 0.104515, 0.100658, 0.101848, 0.102579, 0.096635, 0.265011, 0.117249, 0.07728, 0.102145, 0.123123, 0.116557]"
CCC(C)NS(=O)(=O)c1cccc2c1CCNC2,"[-0.322418, -0.132791, 0.227163, -0.40307, -0.563865, 1.178311, -0.578362, -0.596212, -0.154322, -0.100775, -0.093666, -0.13357, 0.034008, 0.080947, -0.219263, 0.02526, -0.443935, -0.027458, 0.101942, 0.101181, 0.106399, 0.077398, 0.072095, 0.049233, 0.112816, 0.117352, 0.117362, 0.303244, 0.102812, 0.112543, 0.113003, 0.104156, 0.095846, 0.069531, 0.064868, 0.246224, 0.072241, 0.083769]"
Ic1c[n+]([O-])c2[nH]c(=O)c(=O)[nH]c2c1,"[-0.040062, 0.041487, -0.116383, 0.31787, -0.49865, 0.145348, -0.363952, 0.451861, -0.477743, 0.444846, -0.47887, -0.345991, 0.153597, -0.219253, 0.149745, 0.347781, 0.338033, 0.150335]"
CC1(CCc2ccc(O)cc2)NC(N)=Nc2nc3ccccc3n21,"[-0.42651, 0.419898, -0.228269, -0.159458, 0.075342, -0.11606, -0.255874, 0.316489, -0.516694, -0.226059, -0.134141, -0.537474, 0.621275, -0.693394, -0.60098, 0.475881, -0.525165, 0.152931, -0.165064, -0.126479, -0.115129, -0.18761, 0.112479, -0.253633, 0.142294, 0.137426, 0.135673, 0.093959, 0.095336, 0.076021, 0.082925, 0.110713, 0.125434, 0.405325, 0.129788, 0.104865, 0.3191, 0.351769, 0.352564, 0.119663, 0.101353, 0.101416, 0.108073]"
CCN(CC)C(=O)C1CC(N)CN1C(=O)c1cc(O)c(C)c(O)c1,"[-0.362385, 0.034988, -0.154828, 0.012006, -0.361756, 0.439688, -0.574411, 0.030851, -0.211275, 0.21767, -0.715702, -0.095748, -0.188759, 0.484869, -0.542446, 0.026859, -0.323275, 0.29428, -0.484342, -0.104019, -0.348829, 0.285844, -0.485223, -0.29005, 0.101054, 0.118449, 0.111438, 0.068772, 0.07688, 0.070766, 0.061667, 0.115737, 0.115186, 0.110389, 0.084334, 0.106332, 0.09684, 0.049905, 0.289302, 0.267611, 0.075154, 0.070575, 0.124469, 0.398898, 0.116696, 0.13521, 0.111666, 0.397102, 0.141558]"
Cc1cc(NCc2c[nH]nc2-c2ccccc2F)no1,"[-0.410854, 0.318384, -0.420304, 0.342906, -0.385764, 0.016789, -0.083628, -0.07683, -0.087649, -0.320069, 0.105526, -0.064476, -0.096295, -0.124315, -0.066744, -0.229162, 0.256833, -0.146569, -0.374719, -0.100431, 0.142777, 0.140282, 0.143576, 0.173, 0.283813, 0.085425, 0.066438, 0.130294, 0.3092, 0.110221, 0.109928, 0.110512, 0.141905]"
Clc1ncc(CN2/C(=C(/SC#N)[N+]([O-])=O)NCC2)cc1,"[-0.128278, 0.29858, -0.359589, 0.075568, 0.018872, -0.06604, -0.090214, 0.347394, -0.279904, 0.069798, 0.217044, -0.413086, 0.592969, -0.470711, -0.450894, -0.366747, 0.02461, -0.042637, -0.066874, -0.188567, 0.101509, 0.102277, 0.106568, 0.334121, 0.090755, 0.087334, 0.092616, 0.094215, 0.126802, 0.142508]"
Cn1c(C(=O)O)c(Br)c2ncc(C#N)cc12,"[-0.23279, 0.054537, -0.063756, 0.638601, -0.49458, -0.51522, -0.079044, -0.033524, 0.125701, -0.314785, 0.066663, 0.009743, 0.273275, -0.433583, -0.128083, 0.080783, 0.120158, 0.132034, 0.134522, 0.405527, 0.110756, 0.143063]"
CNc1nc2c(C(O)c3cccnc3)c(C)c(O)c(C)c2s1,"[-0.172258, -0.320597, 0.323187, -0.483809, 0.133101, -0.1027, 0.203386, -0.54909, -0.006674, -0.082474, -0.144349, 0.078701, -0.349503, 0.046661, 0.009051, -0.356703, 0.187856, -0.473596, -0.013902, -0.341429, -0.072987, -0.055722, 0.092182, 0.102013, 0.118263, 0.305149, 0.072485, 0.362204, 0.112353, 0.116357, 0.081594, 0.087045, 0.104819, 0.118509, 0.131701, 0.376694, 0.127084, 0.126755, 0.108644]"
S(=O)(=O)(NC(=S)NC1CCCCC1)c1sccc1,"[1.204846, -0.538973, -0.536266, -0.552225, 0.46563, -0.534424, -0.388853, 0.169691, -0.186135, -0.118832, -0.128235, -0.117355, -0.191143, -0.234689, 0.169999, -0.153489, -0.114458, -0.07633, 0.321523, 0.297968, 0.055324, 0.081315, 0.076926, 0.073577, 0.068379, 0.066351, 0.066646, 0.07193, 0.069833, 0.078819, 0.080377, 0.16489, 0.13996, 0.147421]"
CC(NC1CCCC1)(C(=O)O)c1c(F)cccc1F,"[-0.394294, 0.185291, -0.49012, 0.185099, -0.199509, -0.112967, -0.115866, -0.169235, 0.600411, -0.554512, -0.522582, -0.199945, 0.299008, -0.147413, -0.260589, -0.033821, -0.252967, 0.272291, -0.133677, 0.131616, 0.129938, 0.120825, 0.252414, 0.044322, 0.085705, 0.07068, 0.059295, 0.062465, 0.059458, 0.061302, 0.070824, 0.077419, 0.418418, 0.142801, 0.115743, 0.142172]"
S1(=O)(=O)c2c(cc(C)c(C(=O)N=C(N)N)c2)[C@](OC)(C)C1,"[1.121547, -0.590649, -0.594012, -0.147225, 0.020662, -0.175429, 0.171832, -0.377504, -0.084248, 0.581065, -0.557558, -0.676498, 0.703812, -0.704595, -0.717111, -0.079431, 0.323484, -0.286405, -0.128305, -0.433395, -0.412581, 0.122447, 0.119788, 0.121021, 0.129054, 0.360325, 0.35378, 0.355815, 0.353284, 0.125465, 0.105693, 0.088892, 0.085077, 0.139751, 0.126035, 0.132489, 0.159982, 0.163646]"
Cc1[nH]nc2c1NC(c1nc(-c3ccccc3)cs1)NC2=O,"[-0.380384, 0.151785, -0.138097, -0.256451, -0.060093, 0.034266, -0.426597, 0.255826, 0.109521, -0.378547, 0.178951, 0.043203, -0.123059, -0.09628, -0.103351, -0.097191, -0.138121, -0.269982, 0.080854, -0.474954, 0.538409, -0.56335, 0.135892, 0.133081, 0.132361, 0.317042, 0.286089, 0.091133, 0.103018, 0.106179, 0.103394, 0.105492, 0.110101, 0.165169, 0.324689]"
Cn1nc(-c2ccc(F)cc2)cc1C(=O)NC1CC(O)C(CO)C1,"[-0.252305, 0.232156, -0.347764, 0.137965, 0.025995, -0.088573, -0.228413, 0.299482, -0.168193, -0.23376, -0.100436, -0.298575, -0.039795, 0.505172, -0.556425, -0.442485, 0.193679, -0.250699, 0.240297, -0.589379, -0.091431, 0.087063, -0.551512, -0.208925, 0.126099, 0.128993, 0.124943, 0.111029, 0.142763, 0.141808, 0.115351, 0.148366, 0.300643, 0.065212, 0.094375, 0.106334, 0.023269, 0.363983, 0.071837, 0.062302, 0.04713, 0.380032, 0.084503, 0.087889]"
NC(Cc1nc2ccccc2nc1/C=C/P(=O)(O)O)C(=O)O,"[-0.71358, 0.085567, -0.236499, 0.199374, -0.324689, 0.160008, -0.161592, -0.079582, -0.077924, -0.160697, 0.165516, -0.366921, 0.188503, -0.027024, -0.396626, 1.413851, -0.840578, -0.70387, -0.702455, 0.630465, -0.577292, -0.532558, 0.292948, 0.274084, 0.096271, 0.127045, 0.105836, 0.127417, 0.119534, 0.11648, 0.12548, 0.135551, 0.182215, 0.459889, 0.463076, 0.432778]"
Nn1c(-c2cccc(O)c2)nnc1-c1cccc(O)c1,"[-0.505739, 0.081061, 0.170919, 0.053272, -0.183343, -0.064411, -0.216389, 0.336827, -0.498248, -0.276545, -0.29582, -0.302689, 0.192957, 0.051436, -0.17067, -0.059124, -0.258709, 0.334396, -0.500731, -0.243474, 0.293286, 0.29362, 0.107768, 0.111349, 0.135062, 0.402112, 0.138607, 0.099685, 0.109002, 0.128674, 0.398403, 0.137458]"
O=C(OC(C)(C)C)N1C2C(=O)N3C(=COCC3)C1C=C2,"[-0.565177, 0.684821, -0.35891, 0.452254, -0.435347, -0.421609, -0.436528, -0.307938, 0.021096, 0.465568, -0.534553, -0.165998, 0.002053, -0.044242, -0.208374, 0.033766, -0.047839, 0.087737, -0.153535, -0.140463, 0.128262, 0.127417, 0.118849, 0.121765, 0.122622, 0.118995, 0.12684, 0.122935, 0.128046, 0.112633, 0.111979, 0.073763, 0.092078, 0.085512, 0.106905, 0.097402, 0.135997, 0.141217]"
Nc1cc(N)nc(SCc2sccc2Br)n1,"[-0.672999, 0.515735, -0.493061, 0.510575, -0.664983, -0.53353, 0.38779, -0.097831, -0.164132, -0.010194, 0.087954, -0.171986, -0.1593, 0.03905, -0.090462, -0.555171, 0.350597, 0.343534, 0.152438, 0.342274, 0.341893, 0.116749, 0.125435, 0.158861, 0.140763]"
N#Cc1ccc(N2CC=C(c3ccccc3)CC2)o1,"[-0.447338, 0.232373, 0.103073, -0.141227, -0.339773, 0.342495, -0.169514, 0.003145, -0.192878, 0.052205, 0.062971, -0.145545, -0.094859, -0.109683, -0.092638, -0.14837, -0.183943, -0.009514, -0.201958, 0.156964, 0.156551, 0.092697, 0.07601, 0.117505, 0.105858, 0.105511, 0.104177, 0.104936, 0.103661, 0.097948, 0.096126, 0.093567, 0.069466]"
CN1CC(CCC(=O)O)(c2cccnc2)CCC1=O,"[-0.221704, -0.116547, -0.083534, 0.08531, -0.176235, -0.305159, 0.698793, -0.524866, -0.562924, 0.007006, -0.097718, -0.14001, 0.082708, -0.344508, 0.049462, -0.164046, -0.256477, 0.513198, -0.584468, 0.105155, 0.102361, 0.119468, 0.067168, 0.098406, 0.080088, 0.092551, 0.117402, 0.126802, 0.414487, 0.115828, 0.11836, 0.08806, 0.088709, 0.086067, 0.093212, 0.108781, 0.118814]"
CCC(C#N)(CC)C(=O)Nc1cc(F)cc(F)c1F,"[-0.32624, -0.113464, -0.017519, 0.306163, -0.445215, -0.113472, -0.329046, 0.514814, -0.495936, -0.412159, 0.182878, -0.335005, 0.333829, -0.155512, -0.354756, 0.22628, -0.123554, 0.072642, -0.099766, 0.111484, 0.117177, 0.109232, 0.085158, 0.095461, 0.090045, 0.089043, 0.113836, 0.11419, 0.107407, 0.303845, 0.164576, 0.183585]"
ClC1=C(OCCOC)C(=O)c2c(cccc2)C1=O,"[-0.04834, -0.082125, 0.115786, -0.183501, 0.014178, 0.024389, -0.264157, -0.130183, 0.362629, -0.401531, -0.05503, -0.037214, -0.083068, -0.069168, -0.078646, -0.078724, 0.382635, -0.433476, 0.086106, 0.097107, 0.067275, 0.073053, 0.071978, 0.098938, 0.07992, 0.121002, 0.116483, 0.116164, 0.117522]"
NCC1(CCc2ccc(Br)cc2)CC1,"[-0.690576, 0.029654, 0.130488, -0.168961, -0.173958, 0.109095, -0.139813, -0.144964, 0.10272, -0.163464, -0.146791, -0.134054, -0.278624, -0.260962, 0.286591, 0.27883, 0.03574, 0.060968, 0.078035, 0.082241, 0.083224, 0.086499, 0.122686, 0.127779, 0.127554, 0.119399, 0.11127, 0.11516, 0.112348, 0.101886]"
O=C1NC(=O)C(C)(C)c2c1c1nc(Nc3c(C)cccc3C)[nH]c1cc2,"[-0.517863, 0.56865, -0.48181, 0.551634, -0.540962, 0.07552, -0.367153, -0.369271, 0.046869, -0.183079, 0.16427, -0.527572, 0.491431, -0.422953, 0.078309, 0.090679, -0.369779, -0.167879, -0.090615, -0.16772, 0.09015, -0.36934, -0.387131, 0.13522, -0.159287, -0.155977, 0.340874, 0.118129, 0.117761, 0.12069, 0.118159, 0.120749, 0.118823, 0.309033, 0.124127, 0.124818, 0.121788, 0.11144, 0.107109, 0.109261, 0.125706, 0.121126, 0.112259, 0.326585, 0.126892, 0.110332]"
CCn1nc(C)c2c1cnn2C(=O)c1cc(C)nn1C,"[-0.355576, 0.007094, 0.134402, -0.370389, 0.193246, -0.379784, -0.046084, -0.011193, -0.043339, -0.247583, 0.041816, 0.451449, -0.471113, -0.041754, -0.293852, 0.241967, -0.378181, -0.3588, 0.226131, -0.255015, 0.111399, 0.118642, 0.118048, 0.09276, 0.082735, 0.129671, 0.130116, 0.127334, 0.136809, 0.145153, 0.126395, 0.131636, 0.125588, 0.126189, 0.124665, 0.129416]"
O=C1CCCN1C1C2CC3CC1CC(C2)C3N1CCCC1=O,"[-0.59852, 0.519164, -0.257487, -0.127777, -0.014808, -0.199951, 0.071533, -0.011039, -0.190419, -0.012847, -0.189128, -0.010742, -0.191452, -0.010304, -0.182929, 0.071388, -0.19596, -0.015221, -0.127232, -0.2538, 0.513611, -0.599514, 0.114464, 0.11369, 0.0821, 0.080643, 0.068831, 0.060859, 0.052605, 0.062558, 0.070802, 0.081669, 0.063932, 0.080809, 0.080188, 0.063194, 0.069006, 0.082466, 0.062306, 0.074419, 0.073959, 0.055982, 0.065042, 0.066433, 0.081018, 0.079945, 0.113317, 0.113194]"
S(C1=CC2C(C=C1)NC(NC(=O)OC)=N2)CCC,"[-0.175087, 0.0558, -0.162173, 0.139803, 0.125212, -0.140347, -0.151314, -0.496617, 0.533437, -0.498262, 0.740596, -0.559849, -0.298436, -0.119008, -0.5431, -0.131888, -0.06387, -0.323153, 0.133138, 0.062424, 0.05297, 0.118377, 0.109168, 0.294844, 0.340962, 0.104987, 0.105885, 0.111658, 0.095107, 0.09079, 0.070921, 0.073635, 0.10136, 0.101827, 0.100201]"
CC(C)c1nn(-c2ccccc2)cc1CN(C)CC(F)F,"[-0.356831, 0.085562, -0.358056, 0.11487, -0.33922, 0.137697, 0.152365, -0.173242, -0.074732, -0.116944, -0.077114, -0.186629, -0.124433, -0.084161, -0.039555, -0.152353, -0.232754, -0.174663, 0.44504, -0.233737, -0.240426, 0.101442, 0.107078, 0.111381, 0.05327, 0.104965, 0.110002, 0.106249, 0.11909, 0.109651, 0.103666, 0.108649, 0.117488, 0.133235, 0.057894, 0.081504, 0.080745, 0.1001, 0.102645, 0.10632, 0.093531, 0.02041]"
S=C(N1CCCC1)C(=O)Nc1c(C)cc(OC)c(C)c1,"[-0.504269, 0.107147, 0.026518, -0.02713, -0.13893, -0.142629, -0.039279, 0.500145, -0.511273, -0.389159, 0.148687, 0.089189, -0.364047, -0.300758, 0.191455, -0.197389, -0.130041, 0.053241, -0.350664, -0.228324, 0.078481, 0.082227, 0.081227, 0.087256, 0.087341, 0.078222, 0.085314, 0.091698, 0.279943, 0.127252, 0.119338, 0.121584, 0.116172, 0.10666, 0.09503, 0.094531, 0.118202, 0.113485, 0.113125, 0.130425]"
NS(=O)(=O)c1cc(C(F)(F)F)cnc1Cl,"[-0.808218, 1.240758, -0.569471, -0.572668, -0.196694, -0.00047, -0.167928, 0.765602, -0.247896, -0.243494, -0.246557, 0.13761, -0.330407, 0.308035, -0.065833, 0.368609, 0.366212, 0.142765, 0.120045]"
CCOC(=O)C1CCCN(c2cc(C)nn3cnnc23)C1,"[-0.362255, 0.118099, -0.28845, 0.586367, -0.53639, -0.127891, -0.136756, -0.145857, -0.028781, -0.065274, 0.158441, -0.358668, 0.312543, -0.400628, -0.373676, 0.157798, 0.017384, -0.255723, -0.286662, 0.128484, -0.053326, 0.114495, 0.116672, 0.115454, 0.06679, 0.066174, 0.106214, 0.080908, 0.083108, 0.082017, 0.098695, 0.071487, 0.079729, 0.138289, 0.13423, 0.134652, 0.132867, 0.142142, 0.094972, 0.082326]"
COC(CNC(=O)c1cnn2ccn(C)c12)c1cccs1,"[-0.132373, -0.258797, 0.138841, -0.031881, -0.415246, 0.543868, -0.563026, -0.288487, -0.008131, -0.345015, 0.147094, -0.145375, -0.126119, 0.04931, -0.231963, 0.171046, -0.043581, -0.164249, -0.12172, -0.19846, 0.057021, 0.100834, 0.079224, 0.084315, 0.056093, 0.088053, 0.085205, 0.286879, 0.123577, 0.15604, 0.144333, 0.136871, 0.110046, 0.111395, 0.128126, 0.126546, 0.149704]"
N#Cc1ccc(C(F)(F)F)nc1O[C@H](CCN)c1ccno1,"[-0.455688, 0.317794, -0.085575, -0.00633, -0.155204, 0.083255, 0.739577, -0.246456, -0.247192, -0.237898, -0.386942, 0.404853, -0.240059, 0.137804, -0.211935, 0.082501, -0.713556, 0.180628, -0.273801, 0.049956, -0.261311, -0.070993, 0.151875, 0.149301, 0.089306, 0.102538, 0.10764, 0.06164, 0.031051, 0.288729, 0.293007, 0.171533, 0.149948]"
O=C(O[C@H]1[C@]2(C)[C@]3(C=O)[C@H](O[C@@H]([C@]24OC4)[C@@H]1O)C=C(C)CC3)C,"[-0.545639, 0.684851, -0.292218, 0.076436, 0.039832, -0.383873, -0.043679, 0.337171, -0.387351, 0.159567, -0.30743, 0.045637, 0.144374, -0.278251, -0.098282, 0.136941, -0.541902, -0.268326, 0.179472, -0.380484, -0.176531, -0.166628, -0.500006, 0.061418, 0.120958, 0.121625, 0.12208, 0.04182, 0.027126, 0.086657, 0.114545, 0.116108, 0.075893, 0.369997, 0.114118, 0.11546, 0.122175, 0.118525, 0.09665, 0.091878, 0.086418, 0.084749, 0.162704, 0.153586, 0.161831]"
COc1cc(CC(C)C(C)O)cc(OC)c1OC,"[-0.126685, -0.194053, 0.180856, -0.32976, 0.156206, -0.19682, -0.000261, -0.35406, 0.271823, -0.414034, -0.59332, -0.324979, 0.179813, -0.192777, -0.128034, 0.010419, -0.219508, -0.129629, 0.09624, 0.108285, 0.095787, 0.118874, 0.085104, 0.083758, 0.055724, 0.111395, 0.096829, 0.105123, 0.038628, 0.113998, 0.117254, 0.115132, 0.371628, 0.116769, 0.096945, 0.106913, 0.095258, 0.085659, 0.102225, 0.087275]"
CC(=NOC(=O)N(C)C)c1ccc(-c2ccccc2)cc1,"[-0.40547, 0.26041, -0.227617, -0.191408, 0.632499, -0.575598, -0.142436, -0.211951, -0.224792, 0.017494, -0.124462, -0.134048, 0.061794, 0.061527, -0.144825, -0.092215, -0.108731, -0.091603, -0.146608, -0.129797, -0.11853, 0.134543, 0.138193, 0.144276, 0.118979, 0.097534, 0.105889, 0.110813, 0.095093, 0.110389, 0.114086, 0.111416, 0.108497, 0.104176, 0.103924, 0.104134, 0.108323, 0.11033, 0.115771]"
COC(=O)C(NCc1ncc(-c2ccc(C#N)cc2)o1)C(C)(C)C,"[-0.126464, -0.248266, 0.553441, -0.517785, -0.040424, -0.384116, -0.099277, 0.394754, -0.433258, -0.067475, 0.128952, 0.051404, -0.121329, -0.101301, 0.037098, 0.274498, -0.452585, -0.099378, -0.117662, -0.205086, 0.240945, -0.38077, -0.393326, -0.398152, 0.104456, 0.111844, 0.103152, 0.087176, 0.258103, 0.113861, 0.103642, 0.140848, 0.1249, 0.129399, 0.129463, 0.118734, 0.099817, 0.109286, 0.111798, 0.105567, 0.115516, 0.109609, 0.109969, 0.112397, 0.106024]"
Cn1cnc2nc(SCc3ccccc3)[nH]c(=O)c12,"[-0.230558, 0.066291, 0.126351, -0.466165, 0.324273, -0.45365, 0.354181, -0.099405, -0.168059, 0.103785, -0.145998, -0.091074, -0.10126, -0.093681, -0.144117, -0.395836, 0.525609, -0.570862, -0.159422, 0.117781, 0.123313, 0.135999, 0.126556, 0.117287, 0.119814, 0.11386, 0.104411, 0.105122, 0.106923, 0.109798, 0.338733]"
O=C(Nc1ccc(OC)cc1)[C@@]12C=C[C@@H](O)[C@@H](C(=C)C1)C2,"[-0.51899, 0.517535, -0.424867, 0.217455, -0.170617, -0.199985, 0.241278, -0.221197, -0.129201, -0.224903, -0.181304, 0.027289, -0.12912, -0.188302, 0.244563, -0.57025, -0.070098, 0.159074, -0.406557, -0.221796, -0.195066, 0.301051, 0.128753, 0.128991, 0.093374, 0.093414, 0.108754, 0.117043, 0.120607, 0.103329, 0.10958, 0.025832, 0.374642, 0.082991, 0.13499, 0.13807, 0.094112, 0.100506, 0.093806, 0.095215]"
O=C1C2=C(OC(N)=C(C#N)C2c2ccccc2)CN(c2ccccc2)C1,"[-0.458873, 0.45328, -0.213566, 0.255696, -0.210657, 0.445063, -0.660307, -0.260266, 0.304517, -0.488474, 0.010784, 0.066876, -0.13774, -0.09211, -0.10943, -0.092951, -0.14578, -0.111804, -0.184254, 0.178801, -0.187826, -0.0839, -0.125762, -0.080443, -0.200822, -0.160362, 0.356212, 0.361754, 0.089518, 0.110579, 0.103894, 0.102942, 0.101048, 0.096187, 0.092342, 0.114863, 0.123433, 0.106302, 0.104437, 0.104565, 0.112497, 0.095187, 0.114552]"
Cc1nc(N)c(Cl)c(C)c1I,"[-0.40125, 0.308869, -0.462323, 0.397644, -0.651077, -0.080134, -0.090357, 0.146141, -0.369626, -0.157917, -0.082256, 0.12693, 0.132835, 0.126051, 0.346793, 0.325475, 0.13211, 0.120866, 0.131228]"
c1cc(Cc2ccn3c2CNCC3)c2c(c1)OCO2,"[-0.108321, -0.177094, 0.028432, -0.157841, -0.028875, -0.272649, -0.119443, -0.009587, 0.032194, -0.015563, -0.422928, -0.011728, -0.043555, 0.088416, 0.160144, -0.22084, -0.262179, 0.234591, -0.253235, 0.102659, 0.103274, 0.094868, 0.090808, 0.127516, 0.112051, 0.049389, 0.072298, 0.249113, 0.081411, 0.046354, 0.073799, 0.087571, 0.13449, 0.067244, 0.067218]"
CNc1cc(C)nc(N2C3CCC2CN(C)C(=O)C3)n1,"[-0.164975, -0.35209, 0.438827, -0.440033, 0.390661, -0.397868, -0.550952, 0.505632, -0.244163, 0.161766, -0.183046, -0.176181, 0.107997, -0.077294, -0.126311, -0.220024, 0.519498, -0.603651, -0.310846, -0.584434, 0.111043, 0.087496, 0.096784, 0.298664, 0.130803, 0.125077, 0.126689, 0.128423, 0.062939, 0.087072, 0.089966, 0.08762, 0.084563, 0.064873, 0.090515, 0.07674, 0.095843, 0.101787, 0.121245, 0.11801, 0.121335]"
N#Cc1c(N2CCOCC2)nsc1-c1ccccc1Cl,"[-0.442259, 0.296609, -0.13306, 0.321457, -0.158652, -0.064719, 0.033907, -0.293667, 0.038459, -0.072395, -0.457156, 0.222101, 0.000898, -0.000251, -0.107643, -0.097297, -0.063625, -0.153074, 0.117746, -0.108763, 0.098059, 0.077104, 0.057286, 0.083414, 0.084569, 0.055471, 0.096267, 0.079092, 0.124281, 0.113954, 0.116154, 0.135732]"
Cc1ccc(S(=O)(=O)NN=C2C[C@@H]3[C@H]4CC[C@@H]3[C@@H]2C4)cc1,"[-0.38844, 0.189612, -0.153144, -0.073118, -0.139441, 1.151924, -0.602912, -0.56943, -0.418527, -0.323577, 0.273261, -0.247089, -0.026941, -0.008558, -0.163884, -0.149084, -0.034239, -0.092237, -0.174603, -0.076891, -0.152611, 0.126871, 0.127101, 0.13157, 0.126747, 0.121646, 0.309751, 0.106414, 0.114771, 0.076844, 0.062406, 0.071043, 0.072385, 0.073547, 0.075658, 0.073017, 0.087835, 0.083356, 0.09063, 0.120828, 0.127507]"
O=C(CN1CCN(Cc2csc3c(F)cccc23)CC1)NC1CC1,"[-0.603219, 0.556166, -0.1628, -0.169969, -0.05465, -0.054223, -0.179249, -0.053704, 0.035232, -0.226232, 0.055952, -0.128033, 0.265569, -0.152176, -0.23969, -0.07696, -0.143741, 0.045744, -0.053059, -0.052091, -0.429777, 0.14018, -0.25833, -0.271697, 0.086452, 0.101441, 0.057778, 0.080867, 0.07815, 0.05104, 0.080894, 0.059665, 0.159984, 0.142041, 0.110658, 0.102029, 0.07401, 0.049785, 0.055879, 0.078313, 0.311143, 0.059879, 0.120143, 0.117562, 0.113301, 0.119747]"
CC(C)C1C(=O)CC(c2ccco2)NC1c1ccco1,"[-0.365472, 0.124326, -0.367712, -0.202021, 0.504092, -0.482493, -0.320034, 0.1184, 0.176384, -0.257689, -0.199355, 0.012393, -0.170099, -0.479009, 0.072731, 0.17412, -0.24797, -0.202693, 0.014828, -0.161981, 0.109961, 0.10363, 0.103394, 0.051578, 0.114789, 0.111708, 0.099622, 0.097294, 0.1173, 0.125621, 0.085578, 0.144295, 0.14098, 0.117493, 0.257481, 0.070198, 0.151376, 0.141911, 0.115047]"
S(=O)(=O)(C1CN(C(=O)c2scc(C)c2)CC1)C,"[1.145612, -0.60773, -0.602822, -0.160668, -0.04338, -0.155391, 0.482323, -0.54999, -0.113837, 0.097028, -0.259155, 0.156693, -0.360739, -0.190775, -0.013479, -0.152691, -0.525707, 0.11755, 0.098997, 0.082578, 0.159234, 0.121465, 0.121319, 0.120197, 0.135261, 0.075651, 0.069131, 0.104997, 0.098292, 0.181905, 0.19011, 0.17802]"
S1[C@H](c2ccccc2)n2c(C)c(C(=O)OC)cc2C1,"[-0.133298, 0.077023, 0.039632, -0.128005, -0.085176, -0.103032, -0.087053, -0.146108, -0.09386, 0.212196, -0.390951, -0.223463, 0.586129, -0.551754, -0.250354, -0.128171, -0.262739, 0.135655, -0.175152, 0.088356, 0.107699, 0.106338, 0.106202, 0.106062, 0.112091, 0.121823, 0.131622, 0.134057, 0.098386, 0.098154, 0.105275, 0.14839, 0.121802, 0.122226]"
CN1CCN(C2CCc3ccccc3C2(C)N)CC1,"[-0.227083, -0.180244, -0.047476, -0.054309, -0.215805, 0.055058, -0.167202, -0.160426, 0.086337, -0.156823, -0.104996, -0.116339, -0.131274, -0.017676, 0.273877, -0.42365, -0.714077, -0.05113, -0.044906, 0.072436, 0.097085, 0.096981, 0.071251, 0.04517, 0.074056, 0.047002, 0.050918, 0.074024, 0.075269, 0.079548, 0.075518, 0.101063, 0.100597, 0.10134, 0.102452, 0.110186, 0.116672, 0.107713, 0.278613, 0.289893, 0.044863, 0.067383, 0.07251, 0.045602]"
CC(C)N(CCCO)S(=O)(=O)C=Cc1ccccc1,"[-0.390629, 0.231746, -0.392802, -0.350634, 0.008204, -0.227127, 0.132079, -0.563428, 1.154084, -0.589925, -0.574242, -0.319722, -0.025496, 0.090493, -0.139261, -0.094507, -0.095371, -0.092136, -0.13548, 0.11682, 0.119286, 0.11479, 0.052481, 0.110824, 0.120164, 0.114457, 0.078764, 0.068788, 0.092685, 0.085254, 0.036734, 0.05758, 0.369209, 0.16307, 0.123694, 0.111602, 0.109121, 0.107291, 0.108723, 0.112819]"
Cc1nc2c3ccccc3nc(SC(CCO)C(=O)O)n2n1,"[-0.416223, 0.432546, -0.495595, 0.285946, -0.061144, -0.091755, -0.0855, -0.065363, -0.155847, 0.22156, -0.407511, 0.270435, -0.035381, -0.139078, -0.190682, 0.124582, -0.568275, 0.649259, -0.511894, -0.535343, 0.056586, -0.366757, 0.150322, 0.152827, 0.148126, 0.118956, 0.113803, 0.112946, 0.1336, 0.121639, 0.104251, 0.1024, 0.07356, 0.045339, 0.352369, 0.355294]"
C#CCC(OC(=O)c1cnc(C2CCCO2)s1)C1CC1,"[-0.408287, 0.049997, -0.164776, 0.199985, -0.307187, 0.593769, -0.528327, -0.195333, 0.064354, -0.362943, 0.138546, 0.164476, -0.178006, -0.153934, 0.073935, -0.316869, 0.09445, -0.075981, -0.233508, -0.228862, 0.248393, 0.121416, 0.11861, 0.066676, 0.128004, 0.075434, 0.093476, 0.098568, 0.079492, 0.090491, 0.049998, 0.054992, 0.093158, 0.119855, 0.111659, 0.111595, 0.112686]"
O=C(O)c1[nH]nc2c1C(CO)Cc1snnc1-2,"[-0.508297, 0.624929, -0.535642, -0.072356, -0.127295, -0.252255, 0.097507, -0.040541, -0.003276, 0.085643, -0.531953, -0.163643, 0.018443, 0.129151, -0.182306, -0.111704, 0.056563, 0.414739, 0.320854, 0.084557, 0.050154, 0.046872, 0.375035, 0.111544, 0.113278]"
CC1CCN(c2ccc(=O)n(C(C)C(=O)N3CCNCC3)c2)CC1,"[-0.36896, 0.092468, -0.185524, -0.018259, -0.211725, 0.086011, -0.082605, -0.250882, 0.479612, -0.562344, -0.092538, 0.07712, -0.385118, 0.443767, -0.562513, -0.166876, -0.067201, -0.002979, -0.43774, -0.01102, -0.054221, -0.080687, -0.024566, -0.18001, 0.10481, 0.097168, 0.104257, 0.043232, 0.074446, 0.079752, 0.046414, 0.071477, 0.124004, 0.139452, 0.096438, 0.129846, 0.130293, 0.119023, 0.084896, 0.056692, 0.078607, 0.061875, 0.233961, 0.0591, 0.075415, 0.070915, 0.091098, 0.115544, 0.076525, 0.047313, 0.079461, 0.07478]"
CCN(CCC(=O)O)c1cc2ccccc2c(=O)[nH]1,"[-0.365071, 0.022382, -0.189563, -0.002709, -0.317998, 0.712761, -0.563027, -0.561368, 0.339225, -0.401299, 0.139976, -0.162104, -0.070667, -0.13467, -0.081451, -0.127323, 0.537566, -0.58146, -0.415466, 0.114339, 0.115801, 0.11993, 0.070066, 0.085374, 0.086877, 0.077596, 0.128852, 0.130696, 0.418274, 0.135927, 0.109431, 0.104767, 0.106756, 0.108504, 0.309077]"
O=C1NC2CNCCN2c2cccc(C(F)(F)F)c21,"[-0.559528, 0.532496, -0.467731, 0.243931, -0.075617, -0.434929, -0.004518, -0.036665, -0.176625, 0.202839, -0.206488, -0.042568, -0.149474, -0.100183, 0.771339, -0.26372, -0.247595, -0.250151, -0.16306, 0.325459, 0.026657, 0.07418, 0.097138, 0.257181, 0.054379, 0.073145, 0.077261, 0.092708, 0.116182, 0.113665, 0.120295]"
O=C1c2c(cc(O)cc2)C(=O)C2(O)C1=CC1=C(C)CCC1=C2C,"[-0.479249, 0.402156, -0.083654, -0.007781, -0.224104, 0.351237, -0.484725, -0.240274, -0.04619, 0.399618, -0.415349, 0.17988, -0.550639, -0.137313, -0.076211, -0.054414, 0.165726, -0.383159, -0.182214, -0.147974, -0.001219, -0.012448, -0.357035, 0.145706, 0.402716, 0.136631, 0.118157, 0.384429, 0.1111, 0.12802, 0.123369, 0.129424, 0.092608, 0.092217, 0.086772, 0.091299, 0.113873, 0.117121, 0.11189]"
Cc1nc(N2CCN(C)CC2)[nH]c(=O)c1CC(C)C,"[-0.392903, 0.314037, -0.509096, 0.485446, -0.212594, -0.055546, -0.048676, -0.174338, -0.231539, -0.055621, -0.041986, -0.44819, 0.532982, -0.573887, -0.202512, -0.166099, 0.130803, -0.363243, -0.362198, 0.131212, 0.128611, 0.131048, 0.079005, 0.089103, 0.057874, 0.075554, 0.075653, 0.093572, 0.092271, 0.060208, 0.082855, 0.079322, 0.064526, 0.326277, 0.076712, 0.087846, 0.034691, 0.100079, 0.098178, 0.105041, 0.107168, 0.100459, 0.097898]"
s1c2c(F)c(CNC(=O)c3ocnc3C)ccc2cc1C(=O)NO,"[0.09049, -0.122604, 0.21909, -0.130212, -0.051301, 0.005276, -0.407489, 0.50744, -0.567987, -0.031066, -0.152658, 0.226255, -0.426721, 0.237805, -0.384349, -0.122058, -0.150456, 0.09331, -0.183932, -0.086315, 0.535918, -0.510707, -0.262056, -0.39461, 0.079418, 0.075262, 0.309629, 0.134137, 0.137812, 0.137051, 0.137384, 0.119976, 0.124111, 0.149291, 0.300345, 0.364518]"
O=C1c2c(cccc2)C(N=C2CCCCC2)=CC1=O,"[-0.408653, 0.340069, -0.060017, 0.011188, -0.109579, -0.067281, -0.087277, -0.078264, 0.250934, -0.391248, 0.350603, -0.220597, -0.111543, -0.126471, -0.112731, -0.218864, -0.357208, 0.37074, -0.448858, 0.109915, 0.112657, 0.113932, 0.12049, 0.11303, 0.106719, 0.071304, 0.078968, 0.066661, 0.068482, 0.078045, 0.068961, 0.103777, 0.110585, 0.15153]"
c1ccc2c(c1)COC(c1cnc(N3CCOCC3)nc1)N2,"[-0.136149, -0.091829, -0.203205, 0.204328, -0.049501, -0.131032, 0.046191, -0.326287, 0.296812, -0.129448, 0.112523, -0.44485, 0.462929, -0.162667, -0.07218, 0.039509, -0.300316, 0.032545, -0.06658, -0.444245, 0.138159, -0.475852, 0.099715, 0.101633, 0.117199, 0.106074, 0.056544, 0.087662, 0.033497, 0.100857, 0.092319, 0.083485, 0.054157, 0.079545, 0.056602, 0.082823, 0.083258, 0.089608, 0.096847, 0.279323]"
C=CCN1C(=N)[C@@H](C2CCOCC2)N=C1CCC,"[-0.329135, -0.04897, -0.017858, -0.209948, 0.384312, -0.69142, 0.035026, 0.028846, -0.207673, 0.074058, -0.316411, 0.0754, -0.194206, -0.501982, 0.355935, -0.213832, -0.058721, -0.324133, 0.139076, 0.136262, 0.102039, 0.092568, 0.085813, 0.299488, 0.090735, 0.063613, 0.084584, 0.07678, 0.035978, 0.059628, 0.0628, 0.035788, 0.076116, 0.079698, 0.111321, 0.097352, 0.074285, 0.055057, 0.10135, 0.101695, 0.098685]"
S=C1N(CC(=O)OCC)NC2(N1)CC(C)CCC2,"[-0.563603, 0.349847, -0.012874, -0.201617, 0.597155, -0.520844, -0.279128, 0.123157, -0.366374, -0.409354, 0.375405, -0.426682, -0.261352, 0.099987, -0.36875, -0.165337, -0.1091, -0.230331, 0.138284, 0.126807, 0.067212, 0.070332, 0.118491, 0.116781, 0.119478, 0.245794, 0.327907, 0.104694, 0.101903, 0.043069, 0.105959, 0.106573, 0.103377, 0.068826, 0.073028, 0.074159, 0.067797, 0.090264, 0.099061]"
Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)N1CCCCCC1,"[-0.410548, 0.400423, -0.462619, 0.298785, 0.104513, -0.300984, 0.272886, -0.393282, -0.167055, 0.528326, -0.478479, -0.410997, 1.145096, -0.573298, -0.571968, -0.309478, -0.003136, -0.141618, -0.125758, -0.123761, -0.133141, -0.0175, 0.148073, 0.1316, 0.148002, 0.184929, 0.134831, 0.143634, 0.142813, 0.068084, 0.083124, 0.072187, 0.072415, 0.063083, 0.062218, 0.065023, 0.05874, 0.078219, 0.080538, 0.055583, 0.080496]"
Cc1cc(CCN)cc(I)n1,"[-0.407631, 0.343022, -0.269885, 0.184589, -0.229326, 0.089199, -0.708761, -0.245032, 0.223997, -0.12813, -0.399858, 0.130587, 0.131041, 0.131009, 0.130698, 0.093819, 0.096811, 0.057142, 0.059701, 0.291371, 0.29001, 0.135627]"
s1n(-c2c(OC)cc(OC)cc2OC)c(=O)c2c1nccc2,"[0.069785, -0.189732, -0.081914, 0.251612, -0.185264, -0.128615, -0.415452, 0.331641, -0.202922, -0.129244, -0.399157, 0.242181, -0.188282, -0.123841, 0.488076, -0.525845, -0.128619, 0.172314, -0.351938, 0.120996, -0.167645, -0.013069, 0.110116, 0.103171, 0.101624, 0.12723, 0.099719, 0.111434, 0.09978, 0.143853, 0.101757, 0.109914, 0.100426, 0.093097, 0.125977, 0.126835]"
Brc1c(NN)c(Nc2ncnc3c2cncc3)ccc1,"[-0.139471, 0.035487, 0.080906, -0.230672, -0.492118, 0.131186, -0.368514, 0.407639, -0.458782, 0.290794, -0.461258, 0.276333, -0.166265, 0.101037, -0.344958, 0.100278, -0.207213, -0.161076, -0.098314, -0.136449, 0.240528, 0.265787, 0.274328, 0.299465, 0.082288, 0.083215, 0.093661, 0.13757, 0.128827, 0.112716, 0.123045]"
O(N=c1[nH]c(N)nc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cnc12)C,"[-0.134041, -0.345793, 0.297733, -0.429404, 0.61072, -0.697042, -0.574731, 0.258546, -0.137053, 0.226546, -0.326483, 0.09428, 0.051052, -0.536427, 0.125935, -0.559839, 0.107761, -0.536199, 0.099447, -0.384226, -0.040816, -0.14792, 0.333175, 0.350598, 0.349263, 0.074054, 0.071995, 0.039984, 0.0848, 0.367479, 0.046198, 0.388632, 0.080063, 0.389345, 0.104416, 0.106164, 0.095851, 0.095938]"
O=C(CSc1ccccc1Cl)NS(=O)(=O)N1CCCC1,"[-0.530594, 0.620379, -0.289051, -0.063111, -0.014169, -0.104717, -0.096344, -0.061995, -0.153493, 0.115141, -0.095539, -0.594324, 1.261348, -0.545729, -0.562951, -0.313419, -0.009919, -0.143718, -0.136406, -0.01144, 0.163296, 0.139594, 0.117794, 0.111205, 0.114823, 0.128156, 0.320083, 0.091723, 0.071364, 0.081465, 0.079876, 0.079911, 0.081034, 0.062464, 0.087265]"
CC(C)CN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)c(Cl)c1,"[-0.364828, 0.099117, -0.360847, -0.038598, -0.20484, 0.438976, -0.398795, 0.203779, -0.216904, 0.123073, -0.004802, -0.148478, 0.389931, -0.563358, -0.020586, -0.093984, -0.118404, 0.096432, -0.097526, 0.099881, -0.093559, -0.173266, 0.106244, 0.11161, 0.111121, 0.051883, 0.101647, 0.096241, 0.112146, 0.093264, 0.095779, 0.129435, 0.159957, 0.163318, 0.136711, 0.154185, 0.41579, 0.124591, 0.143493, 0.140172]"
O=C(OC)/C(C(=O)C)=C/c1c(-c2ccccc2)n[nH]c(=O)c1,"[-0.524126, 0.584215, -0.235321, -0.128385, -0.194953, 0.535816, -0.457902, -0.480584, -0.038607, 0.090629, 0.097065, 0.027339, -0.118676, -0.089326, -0.094168, -0.088259, -0.132522, -0.187379, -0.191534, 0.526083, -0.578552, -0.245257, 0.115036, 0.108334, 0.109437, 0.155692, 0.147673, 0.135876, 0.131503, 0.10944, 0.108289, 0.106274, 0.109578, 0.115991, 0.3123, 0.158982]"
Cc1coc(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1,"[-0.373737, 0.212949, -0.103019, -0.188777, 0.416223, -0.282417, 0.098633, -0.026144, -0.441888, 0.013889, -0.182801, 0.067435, 0.078721, -0.122538, -0.138004, 0.078679, -0.120947, 0.094629, -0.11624, -0.189533, -0.322315, -0.519569, 0.130361, 0.127435, 0.126005, 0.144014, 0.120797, 0.119945, 0.066158, 0.05007, 0.254222, 0.041086, 0.070129, 0.085903, 0.082042, 0.119493, 0.140397, 0.136739, 0.125086, 0.126892]"
CC1(C(=O)O)CCC(C(O)C(O)c2ccccc2)C1(C)C,"[-0.359239, -0.019162, 0.634941, -0.533242, -0.538754, -0.173011, -0.142545, -0.081394, 0.173545, -0.553618, 0.141088, -0.537779, 0.026026, -0.14781, -0.092211, -0.109731, -0.090465, -0.142271, 0.170097, -0.396456, -0.384459, 0.118174, 0.109671, 0.124353, 0.377483, 0.088388, 0.082861, 0.069101, 0.081598, 0.069603, 0.047555, 0.370266, 0.046752, 0.375462, 0.109046, 0.103415, 0.101999, 0.103603, 0.099296, 0.115022, 0.12067, 0.110331, 0.125156, 0.118626, 0.088018]"
ClC(Cl)(CN(N=O)CC(Cl)(Cl)C)C,"[-0.170345, 0.328428, -0.137643, -0.15822, 0.031361, 0.108326, -0.330976, -0.147657, 0.332891, -0.161723, -0.202695, -0.424493, -0.434848, 0.127744, 0.128081, 0.118702, 0.116523, 0.141489, 0.145973, 0.148062, 0.144955, 0.148628, 0.147437]"
O=C(O)c1c(Cl)n(-c2ccccc2)c2ccccc12,"[-0.592449, 0.671799, -0.530261, -0.26811, 0.198019, -0.03164, -0.08672, 0.166872, -0.159617, -0.080129, -0.099932, -0.075983, -0.172077, 0.119336, -0.178453, -0.099864, -0.115184, -0.130672, 0.022618, 0.416099, 0.124732, 0.112263, 0.109706, 0.113145, 0.126111, 0.115591, 0.106889, 0.105036, 0.112873]"
O=C(OCC)C(C#N)c1c(=O)n(Cc2c3c(ccc2)cccc3)ncc1,"[-0.494909, 0.597126, -0.287027, 0.127511, -0.375568, -0.152576, 0.308954, -0.435044, -0.023107, 0.398796, -0.539521, 0.074696, -0.092955, 0.039298, 0.020272, 0.072677, -0.147972, -0.085761, -0.14265, -0.14169, -0.098715, -0.09063, -0.142613, -0.21231, 0.027367, -0.092802, 0.070852, 0.078544, 0.120887, 0.117391, 0.125741, 0.163581, 0.1028, 0.112149, 0.108478, 0.106882, 0.100873, 0.111284, 0.107308, 0.104609, 0.104227, 0.113161, 0.140384]"
O=C1N(C)C2=N[C@H]3[C@@H](N2c2[nH]c(CCCC)nc21)CCC3,"[-0.521642, 0.471666, -0.158567, -0.201443, 0.410926, -0.560797, 0.1452, 0.09966, -0.221583, 0.262921, -0.369745, 0.347671, -0.221589, -0.115638, -0.074046, -0.326384, -0.429914, -0.116777, -0.17943, -0.114776, -0.16657, 0.112949, 0.123315, 0.109373, 0.052718, 0.057485, 0.330211, 0.099552, 0.113632, 0.078543, 0.068157, 0.067501, 0.062324, 0.099557, 0.096975, 0.096119, 0.077038, 0.087463, 0.0765, 0.069242, 0.084461, 0.077742]"
Cc1ccc2c(c1)=NC(C(C(C)C)N1Cc3ncccc3C1=O)N=2,"[-0.38332, 0.188067, -0.109938, -0.144501, 0.207412, 0.208134, -0.238364, -0.398487, 0.18319, 0.06153, 0.085564, -0.368461, -0.363784, -0.220277, -0.106821, 0.240662, -0.373998, 0.109877, -0.157377, -0.021375, -0.132595, 0.484625, -0.536408, -0.387999, 0.127706, 0.126045, 0.128982, 0.116242, 0.125951, 0.127608, 0.091448, 0.083156, 0.057666, 0.11382, 0.097432, 0.113093, 0.105366, 0.104123, 0.101294, 0.10869, 0.110734, 0.088818, 0.124625, 0.121843]"
Cn1nc(-c2ccccc2)c(N2CCCCC2)cc1=O,"[-0.245594, 0.099127, -0.251048, 0.062583, 0.047143, -0.134477, -0.09106, -0.104358, -0.089788, -0.134228, 0.163052, -0.114631, -0.021679, -0.146882, -0.118606, -0.14463, -0.018393, -0.397037, 0.458451, -0.600659, 0.115906, 0.124529, 0.122113, 0.11326, 0.105147, 0.103305, 0.103269, 0.108116, 0.058242, 0.079175, 0.085403, 0.077322, 0.067344, 0.068414, 0.078701, 0.085521, 0.080378, 0.066179, 0.140386]"
O(c1nc(N=C(c2ccc(O)cc2)C)nc(C)n1)C,"[-0.218675, 0.608108, -0.584871, 0.594342, -0.433573, 0.378453, -0.042004, -0.084321, -0.21672, 0.339786, -0.507247, -0.258545, -0.0849, -0.42732, -0.563794, 0.549495, -0.438789, -0.577392, -0.131503, 0.116028, 0.134096, 0.411466, 0.129211, 0.114901, 0.147768, 0.148947, 0.135754, 0.142308, 0.142752, 0.152262, 0.104883, 0.105617, 0.113478]"
[S+](O)(Cc1ccccc1)CC(O)COC(C)C,"[0.72441, -0.524651, -0.311363, 0.07911, -0.152015, -0.074977, -0.079186, -0.075361, -0.139981, -0.304004, 0.229426, -0.547516, -0.024107, -0.312873, 0.292729, -0.397131, -0.413458, 0.434791, 0.169482, 0.160596, 0.117355, 0.114553, 0.118404, 0.118248, 0.122721, 0.172991, 0.160205, 0.054736, 0.394072, 0.077364, 0.071214, 0.029505, 0.116988, 0.118841, 0.118706, 0.110827, 0.129083, 0.120265]"
Cc1ccc(C2NC(=O)c3sc4ccccc4c3N2)nc1,"[-0.374929, 0.116538, -0.103577, -0.170934, 0.165395, 0.242714, -0.47249, 0.56567, -0.572298, -0.232722, 0.03849, 0.022079, -0.133401, -0.085885, -0.110245, -0.111877, -0.020446, 0.183551, -0.428001, -0.340291, 0.030954, 0.123728, 0.126435, 0.122361, 0.121293, 0.126386, 0.044351, 0.29724, 0.122816, 0.110563, 0.108166, 0.112012, 0.280729, 0.095625]"
CC1(C)CN(c2ccc3oc(O)nc3c2)CC(C)(C)N1,"[-0.418785, 0.335345, -0.410306, -0.09581, -0.148253, 0.185838, -0.224095, -0.167133, 0.127963, -0.252879, 0.632572, -0.495115, -0.584474, 0.173589, -0.281244, -0.108857, 0.327764, -0.405602, -0.407461, -0.519251, 0.116651, 0.115631, 0.11321, 0.117241, 0.109802, 0.109664, 0.082428, 0.063555, 0.108886, 0.133816, 0.453396, 0.134743, 0.059466, 0.084666, 0.11891, 0.120828, 0.111052, 0.112429, 0.1094, 0.111168, 0.249254]"
CC(C)CCn1cccc1CNC1CCC(N(C)C)C1,"[-0.360422, 0.125413, -0.365451, -0.183692, -0.023852, -0.008997, -0.109744, -0.218318, -0.271594, 0.09556, -0.032261, -0.457873, 0.168211, -0.181331, -0.169254, 0.126765, -0.180432, -0.222576, -0.226672, -0.240674, 0.099861, 0.099954, 0.099866, 0.037338, 0.103312, 0.095921, 0.102851, 0.081856, 0.07391, 0.069773, 0.078995, 0.110845, 0.121183, 0.127441, 0.058919, 0.06803, 0.247307, 0.042778, 0.076383, 0.069545, 0.069536, 0.076925, 0.022416, 0.096194, 0.094957, 0.070693, 0.071721, 0.098577, 0.097256, 0.082543, 0.090309]"
N#Cc1cc2c(-c3ccc(Cl)cc3)c(N)n(O)c2cc1C#N,"[-0.425606, 0.274028, 0.023574, -0.145891, 0.036981, -0.209111, 0.09835, -0.130541, -0.156995, 0.152087, -0.139662, -0.152247, -0.115369, 0.292577, -0.630987, 0.027511, -0.414392, 0.072631, -0.170462, 0.015632, 0.267063, -0.435803, 0.131386, 0.116238, 0.133174, 0.130669, 0.115459, 0.357154, 0.350368, 0.384535, 0.14765]"
CCOC(=O)c1c(O)cc(O)c(C(=O)OCC)c1O,"[-0.362701, 0.116719, -0.253432, 0.598249, -0.55719, -0.371043, 0.396614, -0.466255, -0.462623, 0.38899, -0.462846, -0.351939, 0.646571, -0.528301, -0.303845, 0.1244, -0.374348, 0.373189, -0.468806, 0.11524, 0.115232, 0.115973, 0.066713, 0.066891, 0.403941, 0.154242, 0.40812, 0.068401, 0.064664, 0.113585, 0.118502, 0.11688, 0.390214]"
O=C(NC1CC1C(=O)O)Oc1ccc2ccccc2c1,"[-0.574752, 0.72737, -0.46669, 0.155329, -0.259836, -0.225981, 0.685218, -0.580319, -0.556641, -0.322812, 0.275244, -0.201692, -0.123019, 0.052184, -0.142769, -0.104574, -0.094294, -0.150765, 0.090983, -0.264232, 0.323331, 0.095211, 0.138696, 0.140615, 0.135343, 0.425177, 0.13494, 0.113735, 0.109048, 0.104254, 0.103848, 0.113794, 0.144052]"
CCC(C)(NCc1ncc(-c2cccc(F)c2)o1)C(N)=O,"[-0.321066, -0.156323, 0.175633, -0.403684, -0.456367, -0.081393, 0.38776, -0.423419, -0.08204, 0.138671, 0.060667, -0.151725, -0.054731, -0.238802, 0.309685, -0.164522, -0.263338, -0.211935, 0.573668, -0.684394, -0.577624, 0.108025, 0.101332, 0.096831, 0.086599, 0.0803, 0.11082, 0.119467, 0.118284, 0.255783, 0.116709, 0.083416, 0.141631, 0.111074, 0.1139, 0.142679, 0.145538, 0.344071, 0.348818]"
Cc1cc(C)c(-c2nc3n(c2CN)CCCC3C)c(C)c1,"[-0.371113, 0.168659, -0.253002, 0.135384, -0.372275, -0.082492, 0.095776, -0.493813, 0.24788, -0.073521, -0.005682, 0.0372, -0.673012, -0.012, -0.151187, -0.156629, 0.011456, -0.353805, 0.138125, -0.36861, -0.25305, 0.114613, 0.1146, 0.114712, 0.106682, 0.121221, 0.11493, 0.111081, 0.061444, 0.060113, 0.272543, 0.282386, 0.069829, 0.071157, 0.088033, 0.082166, 0.078053, 0.082195, 0.067748, 0.106739, 0.107118, 0.107796, 0.108499, 0.119969, 0.114656, 0.107429]"
Cn1ncc(Cl)c1C1CCCCCN1S(=O)(=O)N1CCCC1,"[-0.244399, 0.18464, -0.324766, -0.086593, -0.008789, -0.079097, -0.006058, 0.111548, -0.185501, -0.120365, -0.120196, -0.152528, -0.004308, -0.335489, 1.159996, -0.570974, -0.555032, -0.310615, -0.015234, -0.141953, -0.142956, -0.011384, 0.138419, 0.124275, 0.114464, 0.139165, 0.076503, 0.089934, 0.075737, 0.072099, 0.060619, 0.066056, 0.068287, 0.081365, 0.06815, 0.07757, 0.079766, 0.067008, 0.089809, 0.07997, 0.07885, 0.079374, 0.078078, 0.089812, 0.064741]"
O=C(N(C)C)C1ON2c3c(cccc3)Cc3c(cccc3)C2C1,"[-0.516643, 0.438642, -0.109588, -0.229905, -0.225019, 0.084262, -0.229921, -0.060895, 0.094101, 0.029959, -0.146734, -0.120012, -0.09418, -0.170549, -0.201782, 0.075129, -0.002781, -0.130368, -0.106645, -0.092011, -0.151961, 0.071456, -0.233503, 0.097558, 0.105019, 0.11636, 0.103185, 0.115343, 0.098901, 0.081218, 0.104976, 0.099558, 0.106855, 0.119909, 0.099269, 0.094239, 0.10383, 0.105889, 0.102417, 0.108578, 0.058467, 0.112056, 0.095323]"
NCC1CCNC12CCN(Cc1ccccc1)CC2,"[-0.696022, 0.048755, -0.057144, -0.176182, 0.030512, -0.490071, 0.237135, -0.230507, -0.025804, -0.192193, -0.077644, 0.087457, -0.136933, -0.097971, -0.11354, -0.095266, -0.159888, -0.022086, -0.229597, 0.281384, 0.273094, 0.040259, 0.055743, 0.059184, 0.080938, 0.073395, 0.034942, 0.05023, 0.245573, 0.083552, 0.088094, 0.067576, 0.042843, 0.0779, 0.054647, 0.100351, 0.101524, 0.098908, 0.100428, 0.104597, 0.045578, 0.065592, 0.082349, 0.088308]"
Cn1ccc2c1[C@@H](c1ccccc1)CN1CCC[C@H]21,"[-0.220848, 0.052828, -0.132371, -0.271723, -0.078334, 0.029119, -0.084185, 0.082841, -0.157611, -0.093359, -0.116647, -0.091839, -0.144659, -0.051698, -0.24329, -0.015548, -0.131557, -0.159981, 0.11333, 0.112021, 0.097806, 0.1192, 0.114139, 0.124697, 0.062737, 0.105254, 0.100935, 0.101685, 0.10241, 0.10365, 0.075858, 0.067278, 0.044452, 0.050009, 0.072623, 0.070086, 0.070505, 0.082055, 0.03813]"
COc1ccc(N(CCCN)c2cccnn2)cc1,"[-0.129515, -0.216211, 0.258201, -0.204719, -0.142945, 0.134166, -0.191597, -0.015224, -0.20236, 0.081869, -0.701453, 0.29636, -0.182482, -0.072429, -0.009399, -0.189767, -0.265476, -0.133982, -0.230659, 0.096044, 0.095128, 0.11047, 0.129758, 0.126163, 0.071904, 0.073049, 0.072225, 0.080401, 0.056864, 0.058983, 0.27634, 0.284922, 0.121221, 0.120454, 0.100066, 0.121905, 0.121723]"
O=C1N=c2ccccc2=NC1NCc1ccc(F)cc1,"[-0.499995, 0.529466, -0.471675, 0.287007, -0.185515, -0.006574, -0.068167, -0.144042, 0.195555, -0.307312, 0.117951, -0.448446, -0.028115, 0.041988, -0.108302, -0.231857, 0.294203, -0.1742, -0.233229, -0.10978, 0.134209, 0.130456, 0.12498, 0.131072, 0.084789, 0.253913, 0.087555, 0.075128, 0.122621, 0.146074, 0.1465, 0.113744]"
CC(C)(C)OC(=O)Nc1cncnc1CNC1CC1,"[-0.436661, 0.449551, -0.439641, -0.424412, -0.37327, 0.733681, -0.566401, -0.482231, 0.102612, 0.049223, -0.370675, 0.243192, -0.375699, 0.205678, -0.062818, -0.428186, 0.130126, -0.25741, -0.263787, 0.122674, 0.126434, 0.127414, 0.129781, 0.123304, 0.127714, 0.123209, 0.122912, 0.121939, 0.327106, 0.111555, 0.083097, 0.099397, 0.081766, 0.245064, 0.042605, 0.116925, 0.111176, 0.114903, 0.108152]"
Cc1nc2ccccc2c(N2CCN3C(=O)C(=O)NCC3C2)c1C,"[-0.400368, 0.283616, -0.435202, 0.205376, -0.168311, -0.083801, -0.10762, -0.115654, -0.047434, 0.10345, -0.197712, -0.053904, -0.03739, -0.181947, 0.392113, -0.497976, 0.451949, -0.527486, -0.38885, -0.03199, 0.071661, -0.081616, -0.014661, -0.353133, 0.128117, 0.129317, 0.126913, 0.115945, 0.105673, 0.10731, 0.09237, 0.094967, 0.064183, 0.081404, 0.101428, 0.31354, 0.071574, 0.104704, 0.061621, 0.095577, 0.061638, 0.112306, 0.124842, 0.123456]"
CC1CN(C(=O)c2cc(Cl)sc2Cl)CC1N1CCOCC1,"[-0.362303, -0.001989, -0.049644, -0.16831, 0.489119, -0.545429, -0.085907, -0.193469, 0.058877, -0.051692, 0.071663, 0.008445, -0.023601, -0.073395, 0.073834, -0.232923, -0.074187, 0.037816, -0.284703, 0.044173, -0.063125, 0.104664, 0.106576, 0.100454, 0.066922, 0.07543, 0.06092, 0.165008, 0.082313, 0.090591, 0.059363, 0.064805, 0.084882, 0.062672, 0.047263, 0.074973, 0.044285, 0.077232, 0.058399]"
S(=O)(=O)(NN1C(=O)c2c(cccc2)NC1c1sccc1)C,"[1.251158, -0.569672, -0.583051, -0.453955, -0.131055, 0.475152, -0.507098, -0.170778, 0.248993, -0.224398, -0.04006, -0.154125, -0.060634, -0.411124, 0.216563, -0.079256, 0.073547, -0.193006, -0.113043, -0.15107, -0.529805, 0.304172, 0.12656, 0.103049, 0.109718, 0.116528, 0.309075, 0.080149, 0.150073, 0.123389, 0.121311, 0.188038, 0.191864, 0.182792]"
CCNC1CCOCC1N(C)CC1CCN(C)CC1,"[-0.350849, 0.069129, -0.465899, 0.108714, -0.22369, 0.077912, -0.303089, 0.018107, 0.013228, -0.182205, -0.231437, -0.067539, 0.013638, -0.188033, -0.026657, -0.197415, -0.226779, -0.028122, -0.184033, 0.104149, 0.108121, 0.104583, 0.057102, 0.028977, 0.236601, 0.051039, 0.074336, 0.091003, 0.041366, 0.061141, 0.072184, 0.052779, 0.055709, 0.100768, 0.077999, 0.093707, 0.071373, 0.038018, 0.043629, 0.076066, 0.075964, 0.055954, 0.064653, 0.071878, 0.097059, 0.095838, 0.057781, 0.065, 0.074673, 0.075568]"
O=C(c1c(-c2cccs2)cnnc1Cl)N1CCCC1,"[-0.53445, 0.463196, -0.113845, 0.076229, -0.037507, -0.154459, -0.110413, -0.188161, 0.119079, 0.00681, -0.1458, -0.217383, 0.23211, -0.062816, -0.174937, -0.02232, -0.138703, -0.136, -0.012548, 0.134857, 0.126395, 0.156326, 0.119184, 0.070839, 0.073377, 0.070169, 0.082312, 0.077664, 0.079341, 0.070648, 0.090805]"
Cc1ccc(C(C2COC(C)OC2)N(C)C)cc1,"[-0.37284, 0.154973, -0.165063, -0.136628, 0.037373, 0.041315, -0.103263, 0.046405, -0.357519, 0.420728, -0.448424, -0.343405, 0.050997, -0.144432, -0.225064, -0.228802, -0.127164, -0.164063, 0.116361, 0.115493, 0.115272, 0.106842, 0.101197, 0.055227, 0.060568, 0.072777, 0.053467, 0.016963, 0.129239, 0.124329, 0.125809, 0.067316, 0.048937, 0.098168, 0.074695, 0.100878, 0.09933, 0.075025, 0.098636, 0.101947, 0.106401]"
COc1ccccc1CC1(C)NC(=O)c2ccccc2N1,"[-0.132007, -0.199454, 0.203883, -0.239301, -0.080591, -0.133849, -0.139928, 0.018282, -0.259899, 0.444812, -0.450342, -0.494849, 0.555716, -0.59795, -0.173678, -0.06511, -0.154502, -0.05404, -0.227316, 0.255997, -0.455988, 0.111056, 0.098135, 0.09599, 0.119319, 0.107788, 0.103403, 0.099225, 0.107069, 0.104722, 0.131833, 0.120717, 0.129435, 0.321891, 0.11062, 0.106008, 0.104465, 0.120997, 0.287441]"
Cn1cc(-c2ccc(Cl)cc2)c(N2CCOCC2)c1C(=O)O,"[-0.219932, 0.083028, -0.093834, -0.125658, 0.08743, -0.118572, -0.159487, 0.15466, -0.150465, -0.156067, -0.112059, 0.091454, -0.157994, -0.072407, 0.04087, -0.30314, 0.047009, -0.080687, -0.16937, 0.611362, -0.567236, -0.544671, 0.11604, 0.113707, 0.115516, 0.127642, 0.111912, 0.130324, 0.12752, 0.112538, 0.08563, 0.058907, 0.050542, 0.075754, 0.055216, 0.070881, 0.055934, 0.095636, 0.412065]"
COC(=O)c1sc(NS(=O)(=O)C=Cc2ccccc2)nc1C,"[-0.126044, -0.236327, 0.583934, -0.556186, -0.291516, 0.051333, 0.361867, -0.519673, 1.22006, -0.563586, -0.539952, -0.344203, 0.02509, 0.079836, -0.128227, -0.090374, -0.082288, -0.090042, -0.12881, -0.48565, 0.333395, -0.392275, 0.101295, 0.106631, 0.102759, 0.348165, 0.176031, 0.12405, 0.113271, 0.112098, 0.110971, 0.112207, 0.117335, 0.132178, 0.129313, 0.133334]"
CC(CNC(=O)c1nnn(-c2ccccc2)c1C(F)(F)F)N(C)C,"[-0.380743, 0.13608, -0.044228, -0.377287, 0.524018, -0.570483, 0.023964, -0.201265, -0.115498, 0.122317, 0.115532, -0.148911, -0.072949, -0.083093, -0.075207, -0.147724, -0.14282, 0.761716, -0.239846, -0.216037, -0.24525, -0.156317, -0.233669, -0.220599, 0.11108, 0.115951, 0.112229, 0.0346, 0.089212, 0.06799, 0.299293, 0.131107, 0.115239, 0.112362, 0.116285, 0.135564, 0.101009, 0.097033, 0.075689, 0.076411, 0.098892, 0.098355]"
CC(C)(C)C1CCC(NC(CO)c2nnco2)CC1,"[-0.385469, 0.232049, -0.383715, -0.384692, -0.025938, -0.149727, -0.175225, 0.169116, -0.477436, 0.023569, 0.075049, -0.532133, 0.315342, -0.310707, -0.261564, 0.185906, -0.19049, -0.192277, -0.143381, 0.102035, 0.105929, 0.100971, 0.103729, 0.104043, 0.102784, 0.109446, 0.10361, 0.102997, 0.046523, 0.070162, 0.073963, 0.08318, 0.076685, 0.043348, 0.249815, 0.075958, 0.084586, 0.060937, 0.368274, 0.148611, 0.077416, 0.072455, 0.073186, 0.071082]"
Cn1cnnc1C1CCCN1Cc1c(Cl)cccc1N1CCCC1,"[-0.232522, 0.028163, 0.036539, -0.293971, -0.316863, 0.198437, 0.068501, -0.170032, -0.142695, -0.029887, -0.213416, -0.059395, -0.051236, 0.120011, -0.113237, -0.184455, -0.062763, -0.188445, 0.141417, -0.213311, -0.019472, -0.143073, -0.144476, -0.023319, 0.114157, 0.12, 0.101283, 0.133134, 0.077085, 0.08439, 0.077305, 0.069768, 0.076607, 0.072743, 0.0574, 0.061475, 0.066071, 0.123916, 0.109717, 0.113903, 0.07651, 0.054502, 0.077155, 0.070147, 0.074805, 0.069187, 0.05566, 0.07258]"
Cc1ncsc1-c1csc2nnc(C(=O)O)n12,"[-0.391679, 0.271706, -0.348639, 0.027112, 0.061221, -0.161695, 0.174367, -0.241912, 0.134636, 0.184927, -0.280842, -0.226665, 0.096374, 0.621683, -0.509986, -0.515227, -0.06327, 0.138745, 0.14076, 0.125782, 0.143587, 0.187887, 0.431128]"
O1N=C(c2ccccc2)C2C1COc1c(cccc1)OC2,"[-0.15955, -0.215145, 0.132932, 0.035927, -0.1187, -0.089459, -0.095478, -0.091852, -0.130426, -0.123065, 0.115797, -0.000513, -0.251078, 0.128342, 0.163076, -0.204016, -0.095659, -0.116781, -0.190506, -0.234167, 0.032364, 0.108217, 0.107438, 0.106802, 0.108536, 0.112461, 0.099316, 0.065078, 0.075256, 0.09168, 0.130498, 0.107358, 0.106521, 0.132136, 0.074514, 0.082146]"
Oc1ccnc(Br)c1Br,"[-0.451657, 0.347043, -0.256489, 0.126439, -0.357357, 0.230963, -0.10536, -0.129897, -0.048303, 0.393854, 0.151268, 0.099497]"
CC(CN)c1nsc2ccc(Br)cc12,"[-0.35176, -0.018224, 0.041481, -0.682411, 0.209529, -0.37694, 0.117315, 0.005095, -0.104465, -0.126244, 0.107789, -0.136261, -0.153459, -0.015482, 0.113201, 0.113801, 0.102298, 0.069003, 0.05957, 0.071468, 0.27911, 0.285225, 0.128918, 0.133122, 0.12832]"
Cc1cc2c(cc1C)N(C)C1(CCN(C)CC1)CN2,"[-0.358585, 0.081497, -0.281102, 0.138008, 0.089145, -0.268752, 0.072935, -0.356586, -0.189595, -0.214511, 0.209383, -0.224984, -0.016233, -0.172163, -0.233948, -0.013246, -0.227408, -0.051409, -0.386808, 0.107967, 0.112553, 0.108272, 0.113655, 0.104869, 0.107694, 0.106879, 0.113401, 0.108901, 0.086577, 0.098517, 0.093763, 0.082979, 0.051437, 0.052873, 0.099159, 0.095823, 0.074279, 0.069959, 0.036827, 0.091458, 0.079416, 0.059176, 0.07725, 0.27068]"
S1C(NC2CC2)=NN=C(c2oc3c(cccc3)c2)C1,"[-0.054772, 0.307546, -0.35447, 0.128675, -0.248662, -0.267665, -0.358077, -0.196516, 0.125615, 0.164119, -0.196128, 0.210845, 0.014018, -0.132602, -0.127984, -0.091381, -0.202514, -0.286183, -0.182196, 0.306378, 0.071131, 0.12902, 0.123655, 0.127432, 0.123239, 0.11276, 0.105179, 0.105738, 0.139324, 0.155289, 0.131586, 0.117605]"
Cc1ncc(C(C)(O)c2ccc(Cl)cc2)n1Cc1ccccc1,"[-0.419884, 0.322901, -0.472359, -0.08875, -0.020426, 0.317988, -0.408362, -0.556782, -0.002903, -0.0958, -0.15518, 0.156869, -0.144223, -0.159014, -0.110923, -0.068397, -0.064121, 0.076241, -0.13834, -0.089329, -0.105439, -0.090254, -0.141589, 0.130525, 0.133437, 0.150993, 0.118779, 0.10934, 0.125071, 0.131986, 0.367628, 0.111092, 0.127805, 0.133817, 0.110564, 0.079715, 0.101741, 0.106693, 0.106606, 0.104838, 0.105369, 0.102076]"
CC1=c2c(O)nn(C3CC(C)N(C)CC3C)c2=NC(=O)C1,"[-0.400506, 0.300077, -0.244297, 0.42261, -0.465537, -0.42275, 0.022222, 0.091705, -0.240116, 0.168069, -0.381799, -0.205921, -0.226162, -0.053299, 0.007015, -0.356585, 0.331093, -0.564896, 0.600631, -0.570308, -0.343278, 0.142493, 0.133817, 0.142307, 0.420555, 0.074684, 0.093067, 0.090278, 0.020924, 0.106814, 0.116571, 0.114368, 0.101439, 0.07345, 0.097787, 0.060756, 0.052256, 0.057925, 0.110598, 0.104082, 0.109446, 0.155246, 0.153166]"
O=C(Cn1nc2c3sccc3ncn2c1=O)Nc1ccccc1,"[-0.492286, 0.551585, -0.180047, -0.037415, -0.382821, 0.284629, -0.150932, 0.139572, -0.160824, -0.176757, 0.21092, -0.389061, 0.245199, -0.178979, 0.545225, -0.53008, -0.425836, 0.250948, -0.202877, -0.074612, -0.127949, -0.081234, -0.213961, 0.126845, 0.137295, 0.16246, 0.150128, 0.11142, 0.320578, 0.128352, 0.108032, 0.104599, 0.107234, 0.120652]"
COC1CC2(CCNC2)Oc2ccc3ccccc3c21,"[-0.125826, -0.271873, 0.188741, -0.308863, 0.301492, -0.254384, 0.024318, -0.439231, -0.07282, -0.291525, 0.237971, -0.201014, -0.116055, 0.040994, -0.139482, -0.117274, -0.096336, -0.144177, 0.055028, -0.172144, 0.078675, 0.099753, 0.077777, 0.046706, 0.103943, 0.113565, 0.101815, 0.094579, 0.056411, 0.070654, 0.238281, 0.086441, 0.076355, 0.130078, 0.109035, 0.106779, 0.103386, 0.104331, 0.103894]"
Ic1cncc2ccccc12,"[-0.07824, -0.032677, 0.039814, -0.314293, 0.069241, 0.024969, -0.121059, -0.09059, -0.067326, -0.134213, 0.068322, 0.100074, 0.091633, 0.114128, 0.113255, 0.115274, 0.101687]"
COC1C(C(N)=O)OC2OC3(CCCCC3)OC12,"[-0.127321, -0.270236, 0.091188, 0.011481, 0.578488, -0.688919, -0.584074, -0.33008, 0.300624, -0.38775, 0.463522, -0.250764, -0.107709, -0.12348, -0.106155, -0.25393, -0.365077, 0.041182, 0.087843, 0.104678, 0.090247, 0.074636, 0.113313, 0.361706, 0.341365, 0.032901, 0.104877, 0.104698, 0.072082, 0.068577, 0.064999, 0.063654, 0.072178, 0.068092, 0.105797, 0.10683, 0.070535]"
NC(Cc1nonc1-c1ccccc1F)C(=O)O,"[-0.682347, 0.080498, -0.215903, 0.1471, -0.229788, 0.072482, -0.216092, 0.102524, -0.079553, -0.092416, -0.117351, -0.048229, -0.221003, 0.267404, -0.145972, 0.649778, -0.553238, -0.52929, 0.280722, 0.297386, 0.070274, 0.128132, 0.111793, 0.122997, 0.115603, 0.115022, 0.144319, 0.425147]"
O=C1N=C(NC)O[C@H]1[C@@](O)(c1c2c([nH]c1)cccc2)C,"[-0.50143, 0.55102, -0.655402, 0.582233, -0.338638, -0.164163, -0.288336, -0.022635, 0.343686, -0.537849, -0.163614, -0.023154, 0.167143, -0.291229, -0.032814, -0.204757, -0.103545, -0.138063, -0.132104, -0.411545, 0.319775, 0.115292, 0.112776, 0.100657, 0.098871, 0.376754, 0.31352, 0.111513, 0.119489, 0.100267, 0.102686, 0.1082, 0.135212, 0.129024, 0.121161]"
CC1=NS(=O)(=O)c2cccnc2N1c1ccccc1F,"[-0.435587, 0.498384, -0.576629, 1.192651, -0.567764, -0.562265, -0.235791, -0.004498, -0.16339, 0.130442, -0.369799, 0.34294, -0.213556, 0.051788, -0.133313, -0.108332, -0.056734, -0.216305, 0.227857, -0.136498, 0.155709, 0.153427, 0.158162, 0.12727, 0.130733, 0.099692, 0.135589, 0.114307, 0.114924, 0.146587]"
COc1cc(OC)c(-c2cc(C(=N)N)c(=O)[nH]n2)c(OC)c1,"[-0.127425, -0.203852, 0.325274, -0.403712, 0.278244, -0.196417, -0.132129, -0.252552, 0.194141, -0.109966, -0.131453, 0.512698, -0.764323, -0.678553, 0.488042, -0.569997, -0.18783, -0.19543, 0.277085, -0.192695, -0.127108, -0.419152, 0.099077, 0.109901, 0.099332, 0.14064, 0.100087, 0.111006, 0.101805, 0.139529, 0.3085, 0.331603, 0.323825, 0.311832, 0.111573, 0.100279, 0.101582, 0.126539]"
Cc1nnc(N(C)CC2COc3ccccc3O2)c(C#N)c1C,"[-0.387559, 0.16594, -0.191531, -0.236964, 0.251782, -0.070148, -0.228632, -0.096739, 0.130486, -0.014648, -0.232836, 0.14057, -0.195275, -0.11738, -0.115409, -0.196003, 0.143244, -0.255461, -0.127238, 0.292438, -0.449862, 0.111516, -0.375968, 0.127129, 0.128374, 0.125908, 0.127134, 0.110262, 0.11657, 0.105316, 0.094279, 0.061485, 0.079064, 0.095833, 0.12955, 0.106353, 0.105718, 0.130721, 0.1352, 0.142317, 0.134465]"
COc1ccc(C(O)(O)Cc2ccccc2)cc1OC,"[-0.130048, -0.187358, 0.141344, -0.213453, -0.151059, -0.053494, 0.532283, -0.604079, -0.5982, -0.265828, 0.135527, -0.166367, -0.103369, -0.119812, -0.103292, -0.143804, -0.227734, 0.15845, -0.199691, -0.128237, 0.097268, 0.109581, 0.095817, 0.122585, 0.098365, 0.387967, 0.383476, 0.11184, 0.110751, 0.106568, 0.098596, 0.099147, 0.098746, 0.103756, 0.126181, 0.094401, 0.090846, 0.092328]"
Fc1ccc(CCc2nc3n(c2)[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1,"[-0.171585, 0.292184, -0.233891, -0.121848, 0.083303, -0.16308, -0.169127, 0.184424, -0.493507, 0.191012, -0.026351, -0.20192, 0.015794, 0.074766, -0.549414, 0.142038, -0.541352, 0.118533, -0.558551, 0.12751, -0.555205, -0.123206, -0.23569, 0.139368, 0.115094, 0.088251, 0.080428, 0.089899, 0.094362, 0.138737, 0.082615, 0.051182, 0.071861, 0.359349, 0.057897, 0.397267, 0.067205, 0.391241, 0.059293, 0.379736, 0.112457, 0.138919]"
CC(C)C(=O)N(C)c1c(F)cc(F)cc1Br,"[-0.342269, -0.003722, -0.346995, 0.483452, -0.536229, -0.164493, -0.214128, -0.025307, 0.275986, -0.123646, -0.353355, 0.353974, -0.147831, -0.29033, 0.089278, -0.06237, 0.116283, 0.114793, 0.100826, 0.061688, 0.110585, 0.112405, 0.10255, 0.120282, 0.114827, 0.109104, 0.1827, 0.161944]"
Brc1nc2c(OCc3ccccc3)nc(N)nc2[nH]1,"[-0.057883, 0.324896, -0.420466, -0.087108, 0.410189, -0.216742, 0.024582, 0.071349, -0.15337, -0.093679, -0.108174, -0.093862, -0.14091, -0.57966, 0.617409, -0.684477, -0.580459, 0.365855, -0.362086, 0.087227, 0.08839, 0.110369, 0.101273, 0.103302, 0.102488, 0.111695, 0.35873, 0.350754, 0.350369]"
C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@@H](NC(C)=O)[C@@H]1CC=CCO1,"[-0.322713, -0.060212, -0.153377, 0.002547, -0.182596, 0.038333, 0.63611, -0.562389, -0.538144, -0.464332, 0.082793, 0.063866, -0.45415, 0.631316, -0.482673, -0.58876, 0.146826, -0.192887, -0.0937, -0.186018, 0.084461, -0.305432, 0.108011, 0.115395, 0.106027, 0.084052, 0.0953, 0.056498, 0.092891, 0.088908, 0.081238, 0.422421, 0.261668, 0.047443, 0.074582, 0.281607, 0.137661, 0.148981, 0.150682, 0.030683, 0.103743, 0.094831, 0.096257, 0.10528, 0.043483, 0.073489]"
CC(C)C(=O)N(Cc1cc(Cl)cc(Cl)c1Cl)C1CCNC1,"[-0.346973, 0.000388, -0.339495, 0.478014, -0.529971, -0.218488, -0.059215, 0.058632, -0.207621, 0.177808, -0.118273, -0.211885, 0.11474, -0.091996, 0.021168, -0.05495, 0.115527, -0.221968, 0.020644, -0.436807, -0.047077, 0.10756, 0.109867, 0.106765, 0.057837, 0.1153, 0.110534, 0.093093, 0.089236, 0.105051, 0.137858, 0.153272, 0.045827, 0.090489, 0.073287, 0.061956, 0.063219, 0.234254, 0.070808, 0.071586]"
Cc1csc2c(=O)n(N)c(-c3ccc(Cl)cc3)nc12,"[-0.347041, 0.091965, -0.23038, 0.11225, -0.228697, 0.460375, -0.548493, 0.001348, -0.507763, 0.304822, -0.003117, -0.086379, -0.162712, 0.164089, -0.138218, -0.1638, -0.090084, -0.434198, 0.182056, 0.12198, 0.121546, 0.122543, 0.163026, 0.292336, 0.297023, 0.115633, 0.134812, 0.134438, 0.12064]"
COc1c(O)c(C)cc2oc(=N[C@H](C)C(=O)O)c(O)c(O)c12,"[-0.127685, -0.19061, 0.124101, 0.124573, -0.455016, 0.067375, -0.367277, -0.274825, 0.23455, -0.209934, 0.362338, -0.499796, 0.077237, -0.364018, 0.638823, -0.56775, -0.52867, 0.042279, -0.435959, 0.194644, -0.471357, -0.205734, 0.102128, 0.103724, 0.103234, 0.386938, 0.140348, 0.119313, 0.120677, 0.144736, 0.082033, 0.121026, 0.120331, 0.118687, 0.391392, 0.395638, 0.382505]"
Cc1nc2c(n1CC(F)(F)F)CCC(C(=O)O)C2,"[-0.420162, 0.332177, -0.508926, 0.118027, 0.02109, -0.073697, -0.229969, 0.759481, -0.242862, -0.24397, -0.253102, -0.166957, -0.126185, -0.113451, 0.671553, -0.559281, -0.566645, -0.183933, 0.151948, 0.134428, 0.130813, 0.147801, 0.145008, 0.085029, 0.08998, 0.086848, 0.091085, 0.099345, 0.426444, 0.10189, 0.096193]"
COc1c(C)c2c(c(O)c1CC1CC1(C)CCC(=O)O)C(=O)OC2,"[-0.131423, -0.223502, 0.170373, -0.01028, -0.351211, 0.027715, -0.29304, 0.303235, -0.455802, -0.111235, -0.137268, -0.060144, -0.313587, 0.165306, -0.370995, -0.151598, -0.276652, 0.710877, -0.577337, -0.572253, 0.58995, -0.546876, -0.29142, 0.02807, 0.092108, 0.092722, 0.108858, 0.121356, 0.114961, 0.11952, 0.402519, 0.081349, 0.087834, 0.073491, 0.120817, 0.111149, 0.108485, 0.108575, 0.107691, 0.080135, 0.080932, 0.126685, 0.116499, 0.426634, 0.099096, 0.09768]"
C=C(C)C[C@@](N)(c1cccc(OC)c1)[C@@H](C)N(C)C,"[-0.430396, 0.232171, -0.379028, -0.24579, 0.22497, -0.698038, 0.06365, -0.175668, -0.068666, -0.232761, 0.265653, -0.220692, -0.130205, -0.29527, 0.091423, -0.37928, -0.151229, -0.230911, -0.216891, 0.133439, 0.134197, 0.112291, 0.114126, 0.112037, 0.093893, 0.09213, 0.278464, 0.274447, 0.091155, 0.100583, 0.122821, 0.108424, 0.094326, 0.09449, 0.106495, 0.044767, 0.105718, 0.107342, 0.109437, 0.100487, 0.097335, 0.078779, 0.102185, 0.092314, 0.075276]"
CCC(C)Sc1nnc(CNc2ccc(OC)cc2)n1N,"[-0.329189, -0.106015, 0.095019, -0.371129, -0.141908, 0.142039, -0.289484, -0.310284, 0.201429, -0.05512, -0.42665, 0.186338, -0.165773, -0.224167, 0.240445, -0.221859, -0.130386, -0.205043, -0.158225, 0.08069, -0.521255, 0.108037, 0.105088, 0.100826, 0.083914, 0.075794, 0.074129, 0.109496, 0.120047, 0.118766, 0.093857, 0.10804, 0.26499, 0.121522, 0.117903, 0.093751, 0.108876, 0.094879, 0.127869, 0.118994, 0.289618, 0.274131]"
CCC(CCN)c1c(OC)cc(C)c(Cl)c1C,"[-0.32141, -0.10527, 0.01341, -0.2009, 0.07174, -0.696149, -0.087267, 0.206212, -0.193877, -0.134188, -0.304483, 0.123514, -0.365207, -0.006719, -0.127901, 0.072968, -0.371758, 0.100903, 0.096229, 0.102057, 0.06804, 0.064165, 0.05391, 0.081424, 0.069189, 0.054352, 0.055507, 0.277525, 0.277139, 0.09626, 0.096905, 0.109277, 0.117947, 0.123336, 0.117322, 0.117051, 0.120579, 0.114128, 0.114044]"
c1coc(CN2CN(n3cnnc3)Cn3c2nc2ccccc32)c1,"[-0.188489, 0.038486, -0.17574, 0.169518, -0.091085, -0.194023, 0.035888, -0.134856, 0.050194, 0.052802, -0.252334, -0.272664, 0.047417, 0.059909, -0.175879, 0.374083, -0.519776, 0.15666, -0.166326, -0.12052, -0.109728, -0.188921, 0.084479, -0.236048, 0.1441, 0.115789, 0.111185, 0.115743, 0.085034, 0.104539, 0.128148, 0.148628, 0.093253, 0.110141, 0.122176, 0.102117, 0.104033, 0.118554, 0.153514]"
CC(=O)N1C(=C2C(=O)c3ccccc3N2C(C)=O)C(=O)c2ccccc21,"[-0.492085, 0.629425, -0.487258, -0.227452, 0.034465, 0.02486, 0.377534, -0.421474, -0.12524, -0.058236, -0.130663, -0.041564, -0.191757, 0.178805, -0.210349, 0.628203, -0.494566, -0.488153, 0.376931, -0.420436, -0.131428, -0.050332, -0.133154, -0.044335, -0.19192, 0.189401, 0.150941, 0.161303, 0.173626, 0.121183, 0.111615, 0.108655, 0.123757, 0.162065, 0.174287, 0.150337, 0.117683, 0.111889, 0.112864, 0.120572]"
CCOC(=O)c1cn(CC)c2oc(CN3CCOCC3)cc2c1=O,"[-0.363964, 0.129611, -0.310236, 0.604199, -0.530303, -0.269622, 0.03971, -0.057546, 0.024464, -0.357216, 0.284228, -0.216693, 0.210757, -0.102676, -0.19723, -0.077861, 0.041728, -0.296641, 0.042666, -0.080199, -0.234147, -0.172918, 0.414702, -0.526139, 0.113591, 0.111427, 0.114631, 0.062913, 0.064915, 0.118131, 0.093447, 0.094148, 0.123247, 0.119889, 0.117372, 0.097977, 0.080422, 0.054395, 0.078881, 0.052947, 0.075624, 0.051481, 0.074597, 0.081197, 0.055269, 0.164826]"
CN1CCCC(N(C)Cc2nc(C(C)(C)N)no2)C1,"[-0.229242, -0.182986, -0.034709, -0.146564, -0.181289, 0.088014, -0.174903, -0.227844, -0.136298, 0.395364, -0.483562, 0.281245, 0.334719, -0.423621, -0.397183, -0.741108, -0.278533, -0.088723, -0.087162, 0.101233, 0.071915, 0.096835, 0.06754, 0.059416, 0.076532, 0.070555, 0.076408, 0.077266, 0.047009, 0.103443, 0.108481, 0.080292, 0.095139, 0.121657, 0.120957, 0.118634, 0.122081, 0.11805, 0.11924, 0.124643, 0.291716, 0.303123, 0.074547, 0.067671]"
Cc1cc(C2(N)CC2)c2cc(Br)ccc2n1,"[-0.40933, 0.341408, -0.243271, 0.054055, 0.278525, -0.710252, -0.303665, -0.27029, -0.001039, -0.174537, 0.112935, -0.137499, -0.127335, -0.137824, 0.200478, -0.436038, 0.129555, 0.12915, 0.129244, 0.129534, 0.290506, 0.302839, 0.119085, 0.116218, 0.124771, 0.12349, 0.120454, 0.125094, 0.123739]"
CSc1c(Cn2ccnc2)sc2ccc(C(=O)O)cc12,"[-0.352969, -0.044582, -0.050791, -0.005942, -0.053591, 0.008527, -0.129092, -0.042059, -0.409981, 0.076984, 0.021812, 0.033387, -0.128087, -0.086136, -0.072182, 0.644902, -0.563501, -0.543563, -0.108263, 0.023813, 0.133288, 0.154618, 0.137578, 0.112565, 0.10422, 0.124922, 0.119393, 0.112438, 0.127531, 0.121836, 0.42423, 0.108692]"
NC1(C2C=CC(C3CCCC3)C=C2)Cc2ccccc2C1,"[-0.736491, 0.300952, -0.048311, -0.138215, -0.133002, 0.007641, 0.015399, -0.160473, -0.114115, -0.113239, -0.15915, -0.133561, -0.130624, -0.240604, 0.06909, -0.154102, -0.115703, -0.11449, -0.154819, 0.068143, -0.247311, 0.280216, 0.291918, 0.069196, 0.086057, 0.091952, 0.061644, 0.051512, 0.06973, 0.069524, 0.060682, 0.060235, 0.059992, 0.060767, 0.06947, 0.067646, 0.090043, 0.091146, 0.091335, 0.102031, 0.108762, 0.099586, 0.09935, 0.106146, 0.091957, 0.102089]"
CC(=O)C(C)n1c(-c2cccs2)c(C(=O)O)sc1=O,"[-0.469147, 0.507726, -0.463235, 0.054473, -0.376986, -0.157737, 0.146559, -0.050025, -0.127747, -0.114359, -0.177497, 0.100907, -0.265556, 0.671845, -0.503748, -0.536982, 0.009811, 0.441466, -0.469992, 0.161844, 0.144139, 0.152584, 0.087822, 0.124435, 0.130781, 0.132671, 0.137393, 0.132773, 0.156046, 0.419735]"
O1[C@]2([C@@]3(C)[C@@]45[C@H](O[C@@H]2[C@H](O)[C@H]3O)[C@H](O)[C@@](C)(OC4)[C@@H](O)C5)C1,"[-0.266974, 0.133448, 0.012511, -0.368968, 0.017485, 0.066158, -0.27418, 0.065322, 0.113211, -0.528091, 0.128655, -0.542435, 0.127902, -0.540552, 0.21288, -0.406265, -0.304764, 0.014294, 0.180743, -0.550368, -0.265937, -0.110548, 0.117657, 0.124713, 0.102559, 0.050992, 0.079666, 0.055147, 0.379598, 0.065722, 0.36748, 0.058536, 0.363417, 0.122488, 0.121853, 0.119572, 0.061261, 0.06811, 0.038488, 0.370326, 0.097093, 0.094707, 0.113536, 0.113549]"
o1c2c(cccc2)cc1C1(O)C2CC[N+](C)(C1)CC2,"[-0.198919, 0.201582, 0.01345, -0.122941, -0.116131, -0.082674, -0.203572, -0.270062, 0.120484, 0.25495, -0.553102, -0.052347, -0.16638, -0.050104, 0.186562, -0.27982, -0.153636, -0.044698, -0.180565, 0.119396, 0.113437, 0.112748, 0.141256, 0.164453, 0.387022, 0.097704, 0.102303, 0.108445, 0.111242, 0.108764, 0.150044, 0.149919, 0.14677, 0.131856, 0.122072, 0.109721, 0.107763, 0.100614, 0.112398]"
COCCNCc1c(C(F)(F)F)oc2c1CC(C)CC2,"[-0.133638, -0.264074, 0.04382, -0.018244, -0.417726, 0.004445, -0.009017, -0.100689, 0.756835, -0.260133, -0.253578, -0.237561, -0.159826, 0.195208, -0.081841, -0.16531, 0.080415, -0.366223, -0.150974, -0.199794, 0.077345, 0.076375, 0.098757, 0.046182, 0.048221, 0.049986, 0.078558, 0.237877, 0.077064, 0.049667, 0.085902, 0.086228, 0.0496, 0.104825, 0.104599, 0.102578, 0.082053, 0.078438, 0.106419, 0.097231]"
CC#CC(O)(C(=O)OC1CCN(C)CC1)c1ccccn1,"[-0.293043, 0.016951, -0.242432, 0.228256, -0.535676, 0.546056, -0.520013, -0.266056, 0.216296, -0.226858, -0.020961, -0.193382, -0.231816, -0.014013, -0.210924, 0.177483, -0.160272, -0.030817, -0.154174, 0.10199, -0.35655, 0.136518, 0.134539, 0.135375, 0.366519, 0.049831, 0.100458, 0.092454, 0.056302, 0.076555, 0.071058, 0.095245, 0.099457, 0.057477, 0.046577, 0.097136, 0.101763, 0.128279, 0.11674, 0.121136, 0.086537]"
COCC(=O)Cc1nc(N)nc(Nc2ccc(C)cc2)n1,"[-0.136032, -0.231787, -0.079526, 0.514543, -0.472773, -0.356921, 0.499961, -0.600045, 0.650619, -0.670628, -0.640465, 0.585007, -0.386, 0.225313, -0.177297, -0.14882, 0.141534, -0.373192, -0.151727, -0.203977, -0.549717, 0.083069, 0.082946, 0.103703, 0.091076, 0.09227, 0.144206, 0.148508, 0.360291, 0.350653, 0.309677, 0.115543, 0.107996, 0.115311, 0.114145, 0.114814, 0.107495, 0.120225]"
CCCC1=Cc2cc(OC)c(OC)cc2C1N(C)C,"[-0.330253, -0.066218, -0.163614, 0.061325, -0.226426, 0.057914, -0.255143, 0.138828, -0.214913, -0.128666, 0.137556, -0.190052, -0.132536, -0.263288, 0.004133, 0.028428, -0.14194, -0.224972, -0.226358, 0.094514, 0.098959, 0.097062, 0.06271, 0.062477, 0.082016, 0.078692, 0.127049, 0.132422, 0.091964, 0.090863, 0.087172, 0.098269, 0.095194, 0.108184, 0.111126, 0.074679, 0.097809, 0.097973, 0.076139, 0.096861, 0.099035, 0.075027]"
CSc1nc(NC(C)=O)nc(C)c1Br,"[-0.342898, -0.038002, 0.209707, -0.462965, 0.550253, -0.470519, 0.658082, -0.493947, -0.525517, -0.452735, 0.336919, -0.405135, -0.126476, -0.06918, 0.159254, 0.138617, 0.139052, 0.319821, 0.152704, 0.152765, 0.152583, 0.137783, 0.142708, 0.137125]"
ClCC(CCl)(CCl)COS(=O)(=O)C,"[-0.15334, -0.099778, 0.101153, -0.093871, -0.159652, -0.097102, -0.155375, 0.027527, -0.375708, 1.311488, -0.58624, -0.60183, -0.534528, 0.116208, 0.113559, 0.113495, 0.109708, 0.119498, 0.120195, 0.071962, 0.085268, 0.193222, 0.17926, 0.194883]"
C/C(=C\Cc1c(O)cc(C)c(C)c1C)CCC(=O)O,"[-0.366094, 0.121452, -0.184592, -0.131008, -0.078278, 0.262449, -0.502132, -0.339851, 0.117342, -0.359655, -0.003157, -0.352431, 0.065195, -0.357973, -0.160463, -0.276792, 0.707184, -0.56935, -0.570363, 0.11727, 0.109489, 0.115266, 0.092523, 0.093697, 0.081751, 0.402225, 0.119052, 0.11264, 0.114856, 0.113223, 0.108829, 0.108407, 0.112245, 0.113942, 0.106722, 0.115256, 0.084789, 0.084499, 0.125347, 0.126685, 0.419804]"
Cc1noc(CC2COC3CN(S(=O)(=O)C4CC4)CC23)n1,"[-0.407855, 0.410986, -0.312942, -0.106923, 0.429203, -0.263085, -0.009878, 0.02965, -0.318965, 0.156769, -0.084326, -0.306114, 1.10987, -0.581355, -0.573961, -0.205273, -0.198788, -0.186509, -0.040413, -0.081283, -0.516337, 0.150669, 0.146802, 0.146908, 0.130227, 0.133897, 0.073966, 0.072842, 0.064868, 0.044144, 0.092973, 0.095647, 0.136923, 0.127175, 0.128193, 0.13132, 0.130046, 0.073556, 0.088575, 0.088796]"
Oc1cccc(Cl)c1CNC1CCOc2ccccc21,"[-0.494166, 0.296326, -0.268329, -0.048979, -0.199893, 0.123784, -0.10469, -0.091673, 0.002904, -0.438797, 0.144593, -0.246018, 0.079649, -0.266643, 0.218107, -0.225162, -0.079622, -0.137941, -0.100204, -0.081049, 0.407393, 0.123443, 0.109577, 0.11932, 0.046616, 0.085748, 0.248617, 0.049949, 0.085814, 0.097013, 0.073068, 0.058257, 0.122953, 0.099231, 0.094966, 0.095838]"
CSc1ncc(Br)cc1Br,"[-0.342475, -0.052559, 0.146742, -0.290206, 0.049556, 0.059741, -0.105962, -0.119875, 0.033845, -0.071463, 0.160013, 0.138769, 0.139137, 0.107358, 0.147378]"
CC(C)(C)OC(=O)N1CC(O)C(C(=O)O)C(O)C1,"[-0.438697, 0.450215, -0.43939, -0.424487, -0.351446, 0.67199, -0.583177, -0.238978, -0.102808, 0.2324, -0.574263, -0.249834, 0.679835, -0.576931, -0.543063, 0.230348, -0.567806, -0.080724, 0.124585, 0.126929, 0.122079, 0.121549, 0.128093, 0.127579, 0.121792, 0.122218, 0.121155, 0.089896, 0.099195, 0.063348, 0.370419, 0.128156, 0.431844, 0.051073, 0.394184, 0.08123, 0.081489]"
S(C1C(CO)OC(n2c(=O)[nH]c(=O)c(C)c2)C1)CC,"[-0.178176, -0.029017, 0.121887, 0.045908, -0.537483, -0.335633, 0.304029, -0.205469, 0.640493, -0.595806, -0.489909, 0.539902, -0.542365, -0.080235, -0.338671, 0.026027, -0.237069, -0.084831, -0.310964, 0.089268, 0.041069, 0.066687, 0.072361, 0.374683, 0.067637, 0.355453, 0.120518, 0.121848, 0.121043, 0.104932, 0.119852, 0.116787, 0.092167, 0.091152, 0.113658, 0.108695, 0.109573]"
CCCn1nc(I)cc1C,"[-0.324143, -0.099259, -0.049558, 0.118011, -0.362184, 0.125418, -0.075244, -0.34189, 0.191363, -0.385475, 0.105448, 0.101378, 0.103841, 0.081148, 0.072707, 0.083597, 0.098315, 0.159336, 0.142354, 0.129094, 0.125743]"
CN1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCC1CC1,"[-0.2144, -0.217619, 0.133629, -0.236813, 0.114521, -0.160352, -0.096064, -0.11539, -0.094944, -0.153406, -0.155568, -0.16121, 0.147969, -0.385094, 0.488885, -0.574996, -0.39924, 0.023835, -0.03018, -0.246611, -0.231523, 0.080199, 0.098871, 0.101506, 0.047277, 0.091855, 0.083911, 0.10684, 0.102315, 0.102314, 0.101019, 0.105984, 0.124033, 0.134255, 0.118117, 0.128928, 0.118779, 0.265437, 0.06232, 0.080627, 0.082176, 0.109236, 0.108347, 0.110149, 0.100076]"
O=C(O)C(O)Cc1ncc(-c2cccc(F)c2)o1,"[-0.526091, 0.617693, -0.553819, 0.144727, -0.534077, -0.2792, 0.414518, -0.431643, -0.084721, 0.139205, 0.061027, -0.157291, -0.053448, -0.238447, 0.309824, -0.165314, -0.265848, -0.213811, 0.433806, 0.0709, 0.380281, 0.131598, 0.145673, 0.140078, 0.114063, 0.113586, 0.141969, 0.144762]"
Oc1cc2c(cc1)[C@@]1(CC)[C@@H](C[C@@](O)(C#CC)[C@@](O)(C)C1)CC2,"[-0.516474, 0.322173, -0.290838, 0.085591, -0.028376, -0.09987, -0.275589, 0.093645, -0.126043, -0.319796, -0.014434, -0.223428, 0.307079, -0.573134, -0.238419, -0.009314, -0.289313, 0.310775, -0.582645, -0.403195, -0.268288, -0.149141, -0.155392, 0.403108, 0.129265, 0.102243, 0.120684, 0.072191, 0.068729, 0.101287, 0.100595, 0.098154, 0.052537, 0.098568, 0.092819, 0.38505, 0.134538, 0.132025, 0.13214, 0.372595, 0.122497, 0.115078, 0.117666, 0.090981, 0.088202, 0.075584, 0.071105, 0.084546, 0.082238]"
CC(C)c1cn2cccc(OC(C(=O)O)C(C)C)c2n1,"[-0.354582, 0.084981, -0.353159, 0.166649, -0.232346, 0.059508, -0.049181, -0.13866, -0.237866, 0.173384, -0.198952, 0.012331, 0.623866, -0.532409, -0.547922, 0.088262, -0.365013, -0.358137, 0.187235, -0.46071, 0.102157, 0.100348, 0.110032, 0.054969, 0.101672, 0.109934, 0.100958, 0.137819, 0.118734, 0.128085, 0.126729, 0.086251, 0.429042, 0.059483, 0.113008, 0.105974, 0.11883, 0.113324, 0.111085, 0.104288]"
O=C(OCc1c(=O)c2c(oc1)cc(O)cc2O)CCCC,"[-0.530273, 0.635668, -0.304628, 0.069668, -0.15267, 0.413579, -0.502041, -0.311259, 0.297025, -0.14522, 0.097495, -0.389242, 0.39422, -0.488976, -0.418665, 0.392181, -0.475288, -0.286772, -0.11296, -0.07312, -0.3287, 0.08598, 0.086758, 0.112256, 0.163684, 0.415419, 0.160526, 0.382535, 0.119914, 0.123578, 0.076339, 0.071964, 0.063111, 0.062802, 0.099398, 0.095474, 0.100239]"
O=C(Cn1nnc2cc3c(cc12)OCO3)n1ccnc1,"[-0.446734, 0.529861, -0.189101, 0.079545, -0.136782, -0.255976, 0.100408, -0.239805, 0.15216, 0.182014, -0.277604, 0.071544, -0.23978, 0.218814, -0.24446, -0.097576, -0.094152, -0.02266, -0.368753, 0.110231, 0.14044, 0.145198, 0.161913, 0.159793, 0.080241, 0.080628, 0.146515, 0.129827, 0.12425]"
P1(O)(O)=c2c(cc(C(F)(F)F)cc2)=Nc2c1cccc2,"[1.116029, -0.627557, -0.627433, -0.360824, 0.291989, -0.150556, -0.095348, 0.76098, -0.257375, -0.255676, -0.247686, -0.146653, -0.035092, -0.533483, 0.287845, -0.363744, -0.051664, -0.133914, -0.059686, -0.168847, 0.43586, 0.435262, 0.127814, 0.117021, 0.107262, 0.101692, 0.106898, 0.106478, 0.120407]"
COCC(C)(NS(=O)(=O)c1cccs1)c1ccccc1,"[-0.135522, -0.230084, -0.011307, 0.275454, -0.416532, -0.600437, 1.191361, -0.556089, -0.59415, -0.215316, -0.073451, -0.11236, -0.159159, 0.155598, 0.027761, -0.138515, -0.092702, -0.108207, -0.096155, -0.119147, 0.080985, 0.103098, 0.079496, 0.063211, 0.059153, 0.121204, 0.122316, 0.128237, 0.305218, 0.139648, 0.136065, 0.16299, 0.099574, 0.10145, 0.099707, 0.101895, 0.104711]"
Cc1ccc(C)c(S(=O)CC2CCN(C(=O)OC(C)(C)C)C2)c1,"[-0.374936, 0.158599, -0.150993, -0.154025, 0.126547, -0.382918, -0.099723, 0.548828, -0.602439, -0.287312, 0.034931, -0.185359, -0.002516, -0.22815, 0.662197, -0.593303, -0.366073, 0.452511, -0.437361, -0.42243, -0.436037, -0.044099, -0.167787, 0.121463, 0.121021, 0.118219, 0.110063, 0.110655, 0.115405, 0.116906, 0.129102, 0.114651, 0.13515, 0.070391, 0.07883, 0.088303, 0.064165, 0.072237, 0.125706, 0.126508, 0.121838, 0.119893, 0.121284, 0.120139, 0.120678, 0.125299, 0.123607, 0.088787, 0.070718, 0.120829]"
O=C1COC(=O)C1C(=O)Nc1cccc(C(F)(F)F)c1,"[-0.418365, 0.492813, -0.086258, -0.255615, 0.615162, -0.500575, -0.391739, 0.582263, -0.510333, -0.400921, 0.258323, -0.172849, -0.059079, -0.114435, -0.104069, 0.761479, -0.251339, -0.258769, -0.249463, -0.198059, 0.133343, 0.13365, 0.175263, 0.310806, 0.133792, 0.118085, 0.12204, 0.13485]"
COC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,"[-0.124688, -0.248293, 0.719065, -0.617634, -0.463031, 0.263717, -0.21405, -0.064631, -0.151657, -0.016101, 0.533933, -0.560761, -0.41803, -0.009354, 0.072122, -0.159158, -0.090731, -0.109772, -0.095785, -0.142416, -0.23493, 0.112485, 0.106571, 0.107813, 0.334601, 0.1189, 0.106663, 0.109749, 0.305171, 0.093928, 0.079379, 0.103425, 0.100211, 0.10381, 0.105446, 0.113181, 0.130853]"
CCn1nc(-c2ccccc2S(N)(=O)=O)oc1=O,"[-0.357931, 0.030032, -0.055225, -0.35736, 0.340925, 0.015602, -0.098352, -0.057182, -0.069526, -0.078367, -0.120165, 1.223708, -0.78728, -0.583408, -0.580454, -0.294437, 0.628775, -0.538117, 0.115689, 0.114506, 0.122874, 0.082824, 0.09396, 0.12775, 0.116206, 0.120291, 0.123461, 0.364885, 0.356316]"
COc1cccc2c1C(=O)N(C(C)c1nc[nH]n1)CN2,"[-0.137311, -0.178179, 0.285749, -0.283863, -0.027179, -0.242794, 0.251365, -0.267769, 0.51166, -0.551343, -0.264395, 0.108643, -0.382883, 0.275545, -0.434184, 0.149893, -0.122885, -0.333869, 0.116086, -0.442512, 0.097442, 0.098676, 0.1139, 0.118548, 0.106678, 0.123112, 0.089975, 0.126879, 0.114861, 0.127258, 0.122827, 0.320684, 0.063267, 0.084424, 0.261692]"
CSc1nsc(SC)c1NC(=O)Nc1nonc1C,"[-0.33722, -0.031246, 0.145441, -0.374915, 0.188841, -0.112825, 0.024501, -0.360561, 0.107731, -0.464641, 0.687805, -0.548431, -0.437998, 0.262883, -0.280703, 0.056189, -0.250333, 0.158077, -0.373506, 0.151991, 0.138886, 0.141848, 0.140564, 0.142843, 0.16146, 0.314804, 0.319752, 0.149963, 0.139605, 0.139198]"
COc1cccc(OC)c1Cc1nc(C2CN(C)CCO2)no1,"[-0.127668, -0.193334, 0.227874, -0.276775, -0.042251, -0.276781, 0.229886, -0.202558, -0.128713, -0.125104, -0.238212, 0.43161, -0.485909, 0.272221, 0.118964, -0.109086, -0.161262, -0.233671, -0.068576, 0.043451, -0.289747, -0.289799, -0.08951, 0.100785, 0.110195, 0.09613, 0.120846, 0.109653, 0.118488, 0.098479, 0.108414, 0.096663, 0.137769, 0.136711, 0.072759, 0.093628, 0.080101, 0.082638, 0.09566, 0.099638, 0.077152, 0.062008, 0.04535, 0.071886]"
Fc1c(N2CCOCC2)cc2n(CC)cc([N+]([O-])=O)c(=O)c2c1,"[-0.141193, 0.194036, 0.113247, -0.120358, -0.063108, 0.043171, -0.303018, 0.044959, -0.074604, -0.300519, 0.1484, 0.006085, 0.019553, -0.361783, 0.035794, -0.155664, 0.607882, -0.458337, -0.378728, 0.375871, -0.494951, -0.107223, -0.191329, 0.093256, 0.075046, 0.056229, 0.08032, 0.054201, 0.07948, 0.095303, 0.077074, 0.118208, 0.091276, 0.084282, 0.12409, 0.125392, 0.135191, 0.125508, 0.14696]"
[O-][N+](=O)/C=C/[C@@H]1[C@]2(C)C(=CC(=NNC(=N)N)CC2)CC1,"[-0.410958, 0.625417, -0.414971, -0.173643, -0.007238, -0.032599, 0.123184, -0.372839, 0.109038, -0.250829, 0.255033, -0.307751, -0.328042, 0.625631, -0.790726, -0.755549, -0.191755, -0.174748, -0.170103, -0.150295, 0.14601, 0.115836, 0.077495, 0.116407, 0.111552, 0.120147, 0.116891, 0.279518, 0.324887, 0.331675, 0.34729, 0.099961, 0.09279, 0.075183, 0.083466, 0.095424, 0.093281, 0.080359, 0.085569]"
O=C(O)CC1CCn2c(Br)ccc2C1,"[-0.57804, 0.705954, -0.558812, -0.316914, 0.064101, -0.180484, -0.01879, -0.035989, 0.081431, -0.112333, -0.248017, -0.267043, 0.132838, -0.217994, 0.42448, 0.123196, 0.121654, 0.06045, 0.097152, 0.093432, 0.080049, 0.075239, 0.141386, 0.136476, 0.102584, 0.093993]"
Cc1cc2c(cc1C)n1c(=O)n(C)c(=O)c(C#N)c1n2C,"[-0.365343, 0.107206, -0.242548, 0.079792, 0.111805, -0.224459, 0.103904, -0.364829, -0.181461, 0.595956, -0.529444, -0.191485, -0.203416, 0.495977, -0.51507, -0.309222, 0.315207, -0.480275, 0.278396, -0.014601, -0.214111, 0.120243, 0.120186, 0.12136, 0.128682, 0.135367, 0.118382, 0.123569, 0.118201, 0.121426, 0.126675, 0.119612, 0.135021, 0.129542, 0.129752]"
N#CCC(=O)COc1ccc(Oc2ccccc2)cc1,"[-0.461762, 0.352059, -0.298247, 0.498657, -0.420698, -0.077008, -0.224985, 0.241758, -0.225004, -0.173401, 0.228845, -0.255943, 0.26915, -0.221945, -0.073152, -0.139496, -0.069526, -0.230166, -0.176453, -0.189717, 0.169037, 0.166961, 0.106836, 0.10703, 0.121653, 0.130058, 0.133605, 0.105883, 0.10197, 0.106736, 0.121634, 0.137141, 0.138491]"
O=c1n(C)n(CC(=C)C)c2c1cc(NC(=O)CCOCC)cc2,"[-0.526279, 0.451259, -0.098752, -0.229908, -0.068364, -0.099762, 0.194941, -0.412953, -0.378706, 0.110831, -0.11573, -0.17831, 0.229864, -0.433433, 0.582361, -0.524578, -0.310467, 0.08059, -0.301422, 0.117795, -0.367024, -0.15684, -0.159487, 0.121835, 0.107124, 0.104474, 0.088041, 0.0932, 0.136941, 0.137887, 0.110229, 0.122099, 0.119065, 0.131202, 0.308281, 0.12388, 0.124569, 0.04879, 0.048578, 0.039556, 0.04028, 0.11172, 0.112299, 0.108916, 0.130044, 0.125363]"
CNC(C)c1ccccc1NS(=O)(=O)C(F)F,"[-0.174737, -0.410433, 0.164613, -0.381184, -0.01062, -0.120818, -0.091876, -0.094126, -0.167159, 0.169574, -0.544126, 1.06266, -0.531526, -0.538097, 0.266414, -0.166507, -0.16228, 0.096262, 0.068451, 0.088567, 0.240921, 0.023005, 0.116376, 0.116741, 0.107782, 0.102615, 0.108252, 0.108761, 0.126111, 0.336738, 0.089646]"
NC(=O)[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2,"[-0.689066, 0.597882, -0.577869, -0.043614, -0.003157, -0.425945, 0.019082, -0.185229, 0.094691, 0.069478, -0.133233, -0.143435, 0.085424, -0.117265, 0.094739, -0.105558, -0.174325, -0.320519, 0.333241, 0.349348, 0.076144, 0.04241, 0.248444, 0.071857, 0.032441, 0.085844, 0.087942, 0.116767, 0.129568, 0.137026, 0.123641, 0.123247]"
Cc1ccc(C2NC(C(=O)O)C(C)(C)S2)cc1,"[-0.374027, 0.157415, -0.163495, -0.122012, 0.038417, 0.124903, -0.427304, -0.037822, 0.655802, -0.542311, -0.537272, 0.23064, -0.399009, -0.400894, -0.206699, -0.144414, -0.162803, 0.115807, 0.115722, 0.116254, 0.10852, 0.09997, 0.048203, 0.270485, 0.084073, 0.425061, 0.117916, 0.11152, 0.124556, 0.112457, 0.126775, 0.119806, 0.106087, 0.10767]"
Cn1oc(=O)c(-c2cccc(Br)c2)c1C(=O)O,"[-0.272505, 0.088653, -0.215041, 0.531682, -0.492892, -0.132333, 0.111685, -0.131184, -0.068591, -0.13376, 0.117692, -0.133202, -0.167793, -0.028671, 0.643527, -0.49815, -0.528123, 0.137219, 0.13202, 0.118017, 0.119522, 0.11487, 0.124763, 0.128884, 0.433711]"
Brc1cc2c(nc(C)c3c2C(=O)N(C)C3=O)cc1,"[-0.113254, 0.118967, -0.169691, 0.045915, 0.211395, -0.403626, 0.346811, -0.413886, -0.172837, -0.053976, 0.493001, -0.461082, -0.193539, -0.198419, 0.505304, -0.464764, -0.135196, -0.106352, 0.133249, 0.139598, 0.134334, 0.139917, 0.11427, 0.123135, 0.121528, 0.130626, 0.128571]"
Cc1cc(C)c(Cc2nnc(C(O)CCN)o2)c(C)c1,"[-0.373805, 0.165753, -0.231962, 0.122653, -0.373519, -0.039642, -0.244267, 0.377453, -0.307253, -0.304574, 0.29521, 0.180261, -0.543444, -0.226461, 0.08281, -0.689063, -0.220011, 0.126402, -0.37581, -0.239799, 0.118716, 0.11866, 0.116559, 0.111956, 0.123487, 0.115947, 0.120326, 0.13327, 0.129663, 0.08367, 0.380415, 0.099788, 0.098203, 0.062473, 0.032428, 0.263705, 0.24691, 0.122327, 0.118145, 0.114693, 0.107728]"
Cc1cc(Cl)nc(S(=O)C2CCN(C(=O)OC(C)(C)C)C2)n1,"[-0.413996, 0.399824, -0.303231, 0.350518, -0.099435, -0.395871, 0.288328, 0.481954, -0.57123, -0.071336, -0.171217, -0.004633, -0.224719, 0.664431, -0.597818, -0.359139, 0.453687, -0.437864, -0.438151, -0.42271, -0.025644, -0.404811, 0.143456, 0.142568, 0.143679, 0.166088, 0.104287, 0.090853, 0.085785, 0.067149, 0.075531, 0.126069, 0.129084, 0.121892, 0.122037, 0.127246, 0.122163, 0.120589, 0.120251, 0.120774, 0.08237, 0.091191]"
Cc1cc(N2CCC2c2ccccc2)n2ncnc2n1,"[-0.401909, 0.378737, -0.409146, 0.322937, -0.1564, -0.01932, -0.199924, 0.105049, 0.040735, -0.145767, -0.09245, -0.10462, -0.08958, -0.13594, 0.013002, -0.340962, 0.179964, -0.519805, 0.439753, -0.510545, 0.136722, 0.136522, 0.126646, 0.138742, 0.087086, 0.088609, 0.106133, 0.104056, 0.067655, 0.106613, 0.10622, 0.106264, 0.106215, 0.10853, 0.120177]"
CC[N+]1=C(C)OCC1(COC(C)=O)COC(C)=O,"[-0.36201, 0.039047, -0.158521, 0.531734, -0.473102, -0.195722, -0.009552, 0.14127, -0.025171, -0.292664, 0.693125, -0.499916, -0.531178, -0.020651, -0.31178, 0.693446, -0.499749, -0.530243, 0.140698, 0.119878, 0.122945, 0.101261, 0.105627, 0.19185, 0.184949, 0.190819, 0.127378, 0.124844, 0.099465, 0.100956, 0.162999, 0.169098, 0.165399, 0.09788, 0.11119, 0.173167, 0.154147, 0.167083]"
CC(C)c1cc2cc(CC(N)C(=O)O)ccc2[nH]c1=O,"[-0.359871, 0.103469, -0.359478, -0.058057, -0.122333, 0.003981, -0.179517, 0.082629, -0.237165, 0.092147, -0.69949, 0.649618, -0.556081, -0.556598, -0.12368, -0.199755, 0.204082, -0.374246, 0.500493, -0.59088, 0.10831, 0.100214, 0.105296, 0.06094, 0.100897, 0.108193, 0.105616, 0.117071, 0.118185, 0.098343, 0.096885, 0.077936, 0.298648, 0.290992, 0.430645, 0.114457, 0.125029, 0.323071]"
CCc1cn(C2OCC(O)C2CO)c(=O)[nH]c1=O,"[-0.329827, -0.079611, -0.135844, 0.014824, -0.194617, 0.280571, -0.319525, 0.005533, 0.213927, -0.56452, -0.197019, 0.09576, -0.533785, 0.639888, -0.56374, -0.475784, 0.541202, -0.555522, 0.112686, 0.101111, 0.103025, 0.084579, 0.084466, 0.114029, 0.054725, 0.076155, 0.080329, 0.035512, 0.373133, 0.101018, 0.072631, 0.04697, 0.371283, 0.346438]"
CCc1sc(-c2ccc(S(=O)(=O)CC)cc2)cc1C#N,"[-0.317284, -0.112985, 0.037352, 0.061889, -0.012007, 0.093827, -0.121974, -0.0708, -0.10705, 1.075759, -0.587325, -0.601059, -0.254242, -0.310363, -0.0714, -0.125192, -0.184474, -0.028272, 0.296159, -0.454437, 0.108745, 0.104096, 0.111826, 0.103159, 0.099121, 0.123518, 0.125047, 0.133666, 0.144466, 0.123897, 0.105892, 0.117008, 0.126067, 0.118875, 0.148496]"
CC1CN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)CC(C)O1,"[-0.409268, 0.221517, -0.102724, -0.173395, 0.385464, -0.498524, 0.547098, -0.548501, -0.24287, -0.047095, 0.049686, -0.105094, -0.23474, 0.297569, -0.171007, -0.234312, -0.10875, 0.647392, -0.587725, -0.459526, -0.099919, 0.228284, -0.395422, -0.326414, 0.123207, 0.122497, 0.114396, 0.043034, 0.087964, 0.104327, 0.157886, 0.10039, 0.096993, 0.118563, 0.140555, 0.139521, 0.116564, 0.334968, 0.077094, 0.093374, 0.02916, 0.122633, 0.121102, 0.124048]"
CC(C)(N)c1cn(C2c3ccccc3C3(CCNCC3)C2O)nn1,"[-0.401748, 0.357535, -0.420703, -0.737559, 0.058567, -0.13416, 0.143548, 0.004826, -0.003891, -0.127125, -0.10144, -0.100037, -0.137004, 0.027103, 0.051372, -0.197562, 0.019047, -0.446836, 0.020208, -0.190085, 0.158487, -0.524742, -0.184628, -0.267369, 0.111592, 0.120714, 0.114748, 0.113609, 0.114035, 0.114727, 0.284789, 0.292623, 0.145029, 0.094857, 0.113604, 0.106611, 0.104575, 0.096876, 0.087937, 0.079673, 0.066096, 0.036044, 0.250592, 0.037868, 0.064526, 0.075384, 0.085159, 0.045456, 0.377072]"
S1[C@H](CO)CC[C@H]1n1c2nc(N)[nH]c(=O)c2nc1,"[-0.204488, -0.012578, 0.088867, -0.549733, -0.148852, -0.172881, 0.133571, -0.099968, 0.283826, -0.576992, 0.617218, -0.695281, -0.483447, 0.53173, -0.550892, -0.111225, -0.366731, 0.104799, 0.079712, 0.046996, 0.073375, 0.374376, 0.096253, 0.087898, 0.102918, 0.098198, 0.085285, 0.352854, 0.353845, 0.346148, 0.1152]"
O=C1NC(=O)C(C(=O)NC2CCCCC2)C(=O)N1,"[-0.56782, 0.717222, -0.500987, 0.61649, -0.515867, -0.376635, 0.567983, -0.547518, -0.435845, 0.178058, -0.18402, -0.118061, -0.130111, -0.118741, -0.186863, 0.608678, -0.515817, -0.500599, 0.36804, 0.170729, 0.300009, 0.06202, 0.082294, 0.079593, 0.070649, 0.070042, 0.067565, 0.068591, 0.068585, 0.070455, 0.079854, 0.085175, 0.366853]"
Cn1nc(NC(=O)c2cnccn2)c2c1NC(=O)CC2c1ccco1,"[-0.239507, 0.129385, -0.407703, 0.290858, -0.397815, 0.508488, -0.515446, 0.066472, 0.056843, -0.280621, 0.057966, 0.048105, -0.273791, -0.258528, 0.206386, -0.433028, 0.600256, -0.559408, -0.284201, 0.011267, 0.186407, -0.252941, -0.193849, 0.013174, -0.166378, 0.115637, 0.118758, 0.144176, 0.276534, 0.114127, 0.102518, 0.105249, 0.337944, 0.140552, 0.12949, 0.095708, 0.149956, 0.143049, 0.113913]"
CCC(C)n1c(-c2cccs2)ccc(C(C)N)c1=O,"[-0.321709, -0.135572, 0.178941, -0.39239, -0.148372, 0.174733, -0.042755, -0.14933, -0.116082, -0.192851, 0.082688, -0.251975, -0.046209, -0.111781, 0.244487, -0.381367, -0.723115, 0.442852, -0.558607, 0.103516, 0.09414, 0.099733, 0.076642, 0.088286, 0.048047, 0.125156, 0.11151, 0.118481, 0.13252, 0.128659, 0.15335, 0.128535, 0.106995, 0.024205, 0.108409, 0.116074, 0.110596, 0.289616, 0.283945]"
O=C(CSc1nn2c(=O)c(C3CC3)nnc2s1)n1ccnc1,"[-0.457599, 0.574952, -0.30001, 0.071387, 0.090773, -0.221117, 0.008279, 0.423121, -0.482568, 0.07646, -0.055739, -0.223532, -0.211688, -0.153053, -0.298413, 0.224864, 0.102571, -0.098552, -0.089164, -0.018911, -0.372082, 0.116476, 0.161068, 0.165698, 0.103351, 0.119278, 0.11197, 0.116297, 0.117591, 0.139905, 0.130509, 0.127878]"
O=C(OCC)c1c(N(N2C(=O)C(C)=CC2=O)C)nc(CC)nc1,"[-0.516641, 0.578797, -0.297072, 0.125446, -0.363495, -0.245258, 0.326572, 0.032259, -0.257489, 0.463626, -0.434585, 0.110311, -0.363607, -0.278593, 0.524505, -0.44892, -0.250006, -0.458005, 0.460558, -0.173163, -0.309168, -0.446158, 0.161835, 0.067143, 0.062795, 0.115904, 0.114461, 0.117375, 0.135453, 0.141443, 0.143872, 0.175422, 0.128929, 0.11701, 0.118074, 0.10073, 0.096444, 0.101943, 0.108068, 0.107643, 0.10554]"
CNC(C)c1nnc(C2CCCc3ccccc32)o1,"[-0.172497, -0.414078, 0.118134, -0.394487, 0.331766, -0.30855, -0.327514, 0.348549, -0.088548, -0.140167, -0.124775, -0.165113, 0.071194, -0.158781, -0.100605, -0.102973, -0.146591, 0.024972, -0.229524, 0.067596, 0.095454, 0.09841, 0.251206, 0.085527, 0.124066, 0.121629, 0.119658, 0.105477, 0.086642, 0.08361, 0.075761, 0.074069, 0.086193, 0.082409, 0.106282, 0.100961, 0.104752, 0.109889]"
Cc1ccc(C(C)N2CC(C)CNCC(C)C2)o1,"[-0.403581, 0.267912, -0.284838, -0.241266, 0.156248, 0.092753, -0.382225, -0.225315, -0.055481, 0.042148, -0.36058, -0.001035, -0.440598, -0.022472, 0.024892, -0.36307, -0.056411, -0.198355, 0.124055, 0.132492, 0.135068, 0.143625, 0.141903, 0.058863, 0.112534, 0.114656, 0.11233, 0.071509, 0.036847, 0.050722, 0.103527, 0.102414, 0.09891, 0.047362, 0.043731, 0.23625, 0.057057, 0.058233, 0.04819, 0.102548, 0.104569, 0.10315, 0.04502, 0.065707]"
O=P(O)(CCP(=O)(O)c1ccccc1)c1ccccc1,"[-0.801825, 1.125641, -0.658255, -0.356458, -0.355737, 1.136063, -0.806145, -0.653307, -0.214151, -0.07915, -0.091646, -0.073928, -0.084156, -0.067401, -0.219135, -0.074787, -0.091813, -0.070756, -0.089111, -0.059325, 0.442172, 0.13543, 0.158537, 0.143081, 0.15762, 0.44007, 0.108473, 0.113372, 0.111408, 0.111328, 0.108221, 0.108198, 0.113234, 0.111409, 0.111745, 0.111084]"
S=c1n(C)c(=S)c2nc(C3CCCC3)[nH]c2n1C,"[-0.510541, 0.293142, -0.006472, -0.220255, 0.194061, -0.435181, 0.003167, -0.43656, 0.336794, -0.052545, -0.145702, -0.126777, -0.124549, -0.146716, -0.353488, 0.237584, -0.047647, -0.207331, 0.120182, 0.119412, 0.121479, 0.094874, 0.079326, 0.084043, 0.059845, 0.077376, 0.076445, 0.059126, 0.084191, 0.08105, 0.314229, 0.125893, 0.125224, 0.126322]"
Cc1cc(O)cc(C(=O)N2CCCC2c2nncn2C)c1,"[-0.373878, 0.203571, -0.330386, 0.345229, -0.502218, -0.262401, 0.007531, 0.477583, -0.552643, -0.1922, -0.013201, -0.137902, -0.163163, 0.081591, 0.182746, -0.297169, -0.289087, 0.043742, 0.022217, -0.226091, -0.234601, 0.121326, 0.121734, 0.118943, 0.131585, 0.399315, 0.138745, 0.068319, 0.06966, 0.079151, 0.087345, 0.088928, 0.096814, 0.076219, 0.131608, 0.126498, 0.113909, 0.124574, 0.116058]"
COCCN=C(N)C1(c2ccccc2)CCCCC1,"[-0.127539, -0.258075, 0.046499, -0.010263, -0.497677, 0.393206, -0.677754, 0.021866, 0.075415, -0.144601, -0.089426, -0.110866, -0.081165, -0.131229, -0.164255, -0.118172, -0.120862, -0.116174, -0.163391, 0.072139, 0.093625, 0.062333, 0.036378, 0.06073, 0.045008, 0.063801, 0.317462, 0.308399, 0.1012, 0.097847, 0.10051, 0.101491, 0.104315, 0.07399, 0.084078, 0.070715, 0.066939, 0.061335, 0.064471, 0.069505, 0.064949, 0.078773, 0.074469]"
S(=O)(=O)(C(c1ccccc1)c1ccccc1)CC(=O)N,"[1.099817, -0.554585, -0.584996, -0.21435, 0.077687, -0.143602, -0.088302, -0.100446, -0.077293, -0.144458, 0.09064, -0.143927, -0.091575, -0.098278, -0.084672, -0.143177, -0.457687, 0.677152, -0.579299, -0.714682, 0.12096, 0.111882, 0.108144, 0.108686, 0.106621, 0.114276, 0.112468, 0.107581, 0.106083, 0.107475, 0.115723, 0.166952, 0.180948, 0.361987, 0.346248]"
CC(C)OC(=N)C(F)(F)C(F)(F)C(F)(F)F,"[-0.397308, 0.302979, -0.411866, -0.27244, 0.377048, -0.6743, 0.339382, -0.173602, -0.177721, 0.229352, -0.149758, -0.148797, 0.658971, -0.211742, -0.212402, -0.208392, 0.123886, 0.126629, 0.121812, 0.03835, 0.128791, 0.121187, 0.128726, 0.341214]"
Nc1ccc2nc(C(F)(F)F)n(Cc3ccco3)c(=O)c2c1,"[-0.652844, 0.311279, -0.184304, -0.131502, 0.197009, -0.398005, 0.13752, 0.703271, -0.228032, -0.2285, -0.236036, -0.135867, -0.098015, 0.186246, -0.244972, -0.204132, 0.017124, -0.15427, 0.486194, -0.51909, -0.100993, -0.230256, 0.330801, 0.333923, 0.124838, 0.128293, 0.117048, 0.124898, 0.154664, 0.141777, 0.120017, 0.131916]"
CC1CC(O)(CC(O)(c2ccccc2)c2ccccc2)C(C)CN1C,"[-0.378581, 0.176356, -0.291089, 0.337024, -0.581429, -0.31512, 0.291001, -0.578464, -0.000928, -0.122566, -0.098592, -0.1025, -0.098916, -0.116405, 0.032869, -0.128316, -0.093146, -0.103308, -0.098922, -0.110444, -0.014473, -0.355603, -0.048364, -0.194382, -0.225528, 0.111362, 0.10102, 0.109305, 0.013913, 0.091049, 0.094012, 0.367629, 0.092558, 0.099104, 0.374446, 0.103547, 0.104092, 0.102427, 0.105456, 0.103763, 0.100472, 0.100699, 0.100458, 0.101874, 0.109388, 0.063912, 0.107368, 0.098404, 0.092551, 0.061605, 0.044209, 0.096164, 0.07182, 0.097222]"
NC(=O)c1nccc(Br)c1OC1CC1,"[-0.679406, 0.592958, -0.547597, 0.029966, -0.333026, 0.100459, -0.168867, 0.050446, -0.062318, 0.155002, -0.250917, 0.161153, -0.258984, -0.277646, 0.345193, 0.353185, 0.096045, 0.13934, 0.07679, 0.128387, 0.116783, 0.117592, 0.115461]"
Cc1nc2c(CN(C)C)c(C)nn2c(Cl)c1C(C)C,"[-0.404811, 0.303274, -0.416429, 0.239233, -0.186202, -0.01875, -0.140126, -0.230536, -0.224656, 0.23296, -0.380567, -0.391789, 0.07502, 0.181034, -0.031827, -0.144044, 0.123002, -0.368244, -0.371391, 0.132683, 0.135577, 0.132224, 0.053697, 0.075365, 0.073865, 0.098642, 0.097083, 0.098105, 0.072046, 0.094219, 0.130885, 0.125449, 0.136305, 0.058489, 0.107278, 0.11291, 0.099893, 0.108622, 0.101164, 0.110348]"
CN(C)C1CCN(C(CN)c2cccs2)CC1,"[-0.227281, -0.177416, -0.228487, 0.129501, -0.202641, -0.019814, -0.219457, 0.066868, 0.013499, -0.650653, -0.009985, -0.176859, -0.125235, -0.212278, 0.032443, -0.01455, -0.19626, 0.100631, 0.075048, 0.092579, 0.096148, 0.097834, 0.074213, 0.025842, 0.080439, 0.074296, 0.069369, 0.037356, 0.064109, 0.063343, 0.042608, 0.284733, 0.283088, 0.121338, 0.11943, 0.14451, 0.051016, 0.048236, 0.082736, 0.089702]"
O=C1OC(c2c(O)oc3ccccc3c2=O)c2ccccc21,"[-0.52866, 0.572022, -0.317556, 0.189328, -0.331057, 0.505483, -0.459271, -0.24167, 0.25316, -0.201837, -0.054255, -0.115705, -0.06611, -0.138852, 0.41148, -0.509962, 0.029558, -0.127756, -0.064712, -0.106384, -0.067805, -0.109385, 0.095389, 0.437125, 0.139238, 0.112814, 0.114272, 0.118634, 0.120355, 0.110919, 0.112623, 0.118577]"
Cc1nn(Cc2c(C#N)c(C)nn2-c2ccccc2)c(=O)c(C#N)c1C,"[-0.396957, 0.193656, -0.223327, 0.046892, -0.100658, 0.103717, -0.184175, 0.311175, -0.451667, 0.247705, -0.389656, -0.349083, 0.104087, 0.140302, -0.162636, -0.076852, -0.096605, -0.075118, -0.155679, 0.428838, -0.518253, -0.131652, 0.307489, -0.418496, 0.138159, -0.376933, 0.134362, 0.135682, 0.140872, 0.116102, 0.136541, 0.138622, 0.141514, 0.140123, 0.103849, 0.112743, 0.109536, 0.113834, 0.127167, 0.13966, 0.14591, 0.149212]"
CC(=O)c1cccc(C#Cc2cccc(C(C)=O)n2)n1,"[-0.46405, 0.499055, -0.47526, 0.116833, -0.132119, -0.030175, -0.144293, 0.277521, -0.12042, -0.117366, 0.27591, -0.146078, -0.027389, -0.133454, 0.117431, 0.498462, -0.463378, -0.474457, -0.349428, -0.349185, 0.145519, 0.153911, 0.142896, 0.128792, 0.118065, 0.131704, 0.132041, 0.118326, 0.129103, 0.14278, 0.145072, 0.15363]"
[O-][N+](=O)c1nc(C)ccc1OCC(=O)N1CC(C)CC(C)C1,"[-0.356726, 0.586004, -0.357808, 0.099103, -0.375886, 0.311868, -0.40631, -0.160602, -0.166367, 0.173434, -0.184064, -0.069368, 0.480501, -0.530377, -0.194531, -0.058781, 0.065846, -0.359706, -0.198924, 0.069132, -0.362612, -0.05763, 0.129827, 0.132612, 0.129019, 0.129406, 0.136077, 0.104093, 0.098227, 0.092722, 0.067868, 0.05254, 0.104427, 0.107427, 0.104714, 0.076193, 0.078903, 0.055601, 0.102764, 0.105189, 0.11139, 0.070043, 0.064759]"
CN1CCC=C(c2nsnc2SCCc2ccccc2)C1,"[-0.231373, -0.172137, -0.027801, -0.144496, -0.109646, -0.001713, 0.177007, -0.376609, 0.29025, -0.374026, 0.131703, -0.053982, -0.128456, -0.172588, 0.109627, -0.155799, -0.099878, -0.112495, -0.093811, -0.156071, -0.05449, 0.101631, 0.076991, 0.099084, 0.046068, 0.071839, 0.091549, 0.090817, 0.09961, 0.109881, 0.115706, 0.088743, 0.091752, 0.107731, 0.103628, 0.102937, 0.102784, 0.110381, 0.063746, 0.081907]"
S(=O)(=O)(ON1C(=O)c2c(cccc2)C1=O)c1c(C)cc(C)cc1,"[1.164383, -0.529563, -0.536276, -0.25744, -0.121882, 0.478656, -0.430713, -0.068104, -0.068367, -0.063862, -0.072167, -0.068582, -0.064169, 0.471395, -0.421527, -0.196305, 0.202569, -0.401912, -0.224795, 0.203654, -0.383811, -0.168839, -0.060972, 0.123921, 0.118381, 0.117756, 0.124359, 0.137603, 0.127361, 0.124657, 0.122362, 0.129405, 0.125444, 0.123973, 0.119342, 0.124063]"
Cc1c(C2CCOC(C)(C)C2)nc(N)c(C#N)c1C1CCNCC1,"[-0.359773, -0.02295, 0.222227, -0.009706, -0.200146, 0.070201, -0.335418, 0.383599, -0.436128, -0.421461, -0.252876, -0.487896, 0.440422, -0.65376, -0.197295, 0.297766, -0.473837, 0.069501, 0.004764, -0.182444, 0.029007, -0.445987, 0.022031, -0.17266, 0.111476, 0.115597, 0.117375, 0.063125, 0.091935, 0.083682, 0.064558, 0.044881, 0.113015, 0.125145, 0.123137, 0.11862, 0.116469, 0.116065, 0.098514, 0.08723, 0.343138, 0.346881, 0.064225, 0.08922, 0.078734, 0.05353, 0.041916, 0.24749, 0.028083, 0.062169, 0.084826, 0.081785]"
O=C(O)c1cccc2c1OC(F)(F)C(F)(F)O2,"[-0.538209, 0.66397, -0.547767, -0.131294, -0.086596, -0.093925, -0.142954, 0.151984, 0.150952, -0.276406, 0.539017, -0.195945, -0.179529, 0.535253, -0.182903, -0.195347, -0.292134, 0.426191, 0.122529, 0.12137, 0.151743]"
CCn1cc(-c2cc(C(C)(C)CC)nc(N)c2C#N)cn1,"[-0.353738, -0.003937, 0.180526, -0.125925, -0.061549, 0.138828, -0.295509, 0.258125, 0.152624, -0.376892, -0.372942, -0.116036, -0.325109, -0.449902, 0.440157, -0.649742, -0.192782, 0.299818, -0.471151, -0.044637, -0.328088, 0.120707, 0.109851, 0.117073, 0.095729, 0.082912, 0.138062, 0.119205, 0.11388, 0.113122, 0.10828, 0.102967, 0.107585, 0.10668, 0.072894, 0.065668, 0.102993, 0.103009, 0.101808, 0.338686, 0.34806, 0.12869]"
O=C(Nc1nnc(CCc2ccccc2)s1)c1cn2cccnc2n1,"[-0.504373, 0.522817, -0.380136, 0.300912, -0.305821, -0.237181, 0.163716, -0.174448, -0.166469, 0.108881, -0.158802, -0.096596, -0.112145, -0.097809, -0.157804, -0.000456, 0.045901, -0.114672, 0.013676, 0.060916, -0.217372, 0.148227, -0.38618, 0.420287, -0.468662, 0.33389, 0.112071, 0.104708, 0.085423, 0.095321, 0.107418, 0.102766, 0.101735, 0.10422, 0.111306, 0.153949, 0.131027, 0.146982, 0.102777]"
CN(c1ccccc1)S(=O)(=O)OCC(F)(F)F,"[-0.199014, -0.313106, 0.171788, -0.15758, -0.081579, -0.094327, -0.077992, -0.161777, 1.26136, -0.555319, -0.555835, -0.328364, -0.1266, 0.761884, -0.245214, -0.252656, -0.240964, 0.11329, 0.102131, 0.13193, 0.127555, 0.108814, 0.106886, 0.107711, 0.121912, 0.136544, 0.138521]"
O=C(c1ccc(C2OCCO2)s1)C1CCCC1,"[-0.470881, 0.431486, -0.11985, -0.115586, -0.150074, -0.068145, 0.338717, -0.330182, 0.038228, 0.032859, -0.319148, 0.09429, -0.080079, -0.142816, -0.114366, -0.118003, -0.138922, 0.127372, 0.133822, 0.052953, 0.061436, 0.078608, 0.079817, 0.061627, 0.084165, 0.077566, 0.071508, 0.066405, 0.063626, 0.060827, 0.065134, 0.072295, 0.07531]"
CCCCNCC(=O)n1c(=O)sc2ccccc12,"[-0.327989, -0.067872, -0.145991, 0.018511, -0.407282, -0.138858, 0.56803, -0.456353, -0.239173, 0.458382, -0.459358, -0.034358, -0.018498, -0.121928, -0.100408, -0.088049, -0.166728, 0.153398, 0.095274, 0.097829, 0.094986, 0.057555, 0.057504, 0.070477, 0.071593, 0.035699, 0.061454, 0.239714, 0.097138, 0.114568, 0.123932, 0.111704, 0.10935, 0.135747]"
CC(C)=C(C(=O)O)c1ccc2c(c1)C(C)(C)C(=O)N2,"[-0.389217, 0.229641, -0.381257, -0.216641, 0.672978, -0.570072, -0.554458, 0.070375, -0.134779, -0.197443, 0.183473, -0.036304, -0.152738, 0.095871, -0.367479, -0.367768, 0.528403, -0.546051, -0.418746, 0.121394, 0.126597, 0.11855, 0.125676, 0.114694, 0.124597, 0.423155, 0.112081, 0.121114, 0.115415, 0.116999, 0.119753, 0.120204, 0.118961, 0.122636, 0.119448, 0.330939]"
o1nc2c(n1)CC=C(c1nn3c(ncc3-c3ccncc3)cc1)C2,"[0.059898, -0.240219, 0.149299, 0.146055, -0.241302, -0.155883, -0.123485, 0.014069, 0.182822, -0.259008, 0.133989, 0.245, -0.434368, -0.017707, 0.007773, 0.098275, -0.187914, 0.099949, -0.358711, 0.098973, -0.189296, -0.113385, -0.17363, -0.191129, 0.124864, 0.122699, 0.119685, 0.129336, 0.112474, 0.089224, 0.085864, 0.124663, 0.151001, 0.139262, 0.120957, 0.129908]"
Fc1ccccc1-c1nc2sc3c(n2n1)CCNC3,"[-0.151685, 0.280024, -0.234655, -0.061331, -0.12595, -0.080101, -0.103614, 0.30861, -0.478404, 0.207332, 0.040639, -0.089414, 0.106568, 0.094511, -0.349399, -0.191888, 0.02476, -0.426481, 0.00981, 0.142953, 0.110545, 0.111938, 0.114236, 0.105036, 0.112607, 0.043465, 0.076479, 0.256379, 0.061415, 0.085616]"
CC(N)C1CCCCN1C1CCCc2sccc21,"[-0.387186, 0.207596, -0.717925, 0.058564, -0.181321, -0.105964, -0.15124, -0.014618, -0.260861, 0.094735, -0.192023, -0.10938, -0.148107, -0.005546, 0.004224, -0.19999, -0.147235, -0.025198, 0.112455, 0.113237, 0.1088, 0.040078, 0.281016, 0.276183, 0.037686, 0.067915, 0.069792, 0.064897, 0.062876, 0.068966, 0.077554, 0.040732, 0.058731, 0.052032, 0.082461, 0.0763, 0.075434, 0.074222, 0.084456, 0.088977, 0.148307, 0.118369]"
COCCNC(C)(COC)c1nc2c(s1)CCCC2,"[-0.134154, -0.227764, 0.031633, -0.007587, -0.458932, 0.20845, -0.406243, 6.9e-05, -0.238597, -0.123868, 0.124967, -0.388308, 0.162162, -0.049061, -0.03548, -0.140215, -0.11826, -0.119491, -0.171528, 0.090588, 0.075031, 0.075908, 0.053078, 0.049473, 0.074815, 0.049317, 0.244081, 0.120815, 0.124487, 0.120107, 0.075271, 0.058904, 0.08468, 0.090628, 0.073236, 0.086756, 0.081012, 0.07313, 0.073028, 0.071372, 0.0709, 0.083896, 0.091692]"
O=C(OC(C)(C)C)C#CC(O/C=C/C(=O)OC(C)(C)C)C(C)C,"[-0.507375, 0.671539, -0.329645, 0.447308, -0.440672, -0.425999, -0.438401, -0.233818, -0.001611, 0.166565, -0.203437, 0.170137, -0.406061, 0.631906, -0.561733, -0.340541, 0.45074, -0.438447, -0.426279, -0.437562, 0.064401, -0.361464, -0.364094, 0.127212, 0.124729, 0.129997, 0.123148, 0.123642, 0.124075, 0.124541, 0.129817, 0.126543, 0.083908, 0.096804, 0.162741, 0.124769, 0.12523, 0.121696, 0.121567, 0.120473, 0.120204, 0.122448, 0.125326, 0.124433, 0.064125, 0.108836, 0.116595, 0.107176, 0.108259, 0.115649, 0.110602]"
N=C(N)N1[C@@H](CCc2ccccc2)CC[C@H]1CCc1ccccc1,"[-0.838759, 0.601974, -0.724467, -0.270811, 0.136668, -0.179921, -0.168054, 0.11419, -0.161209, -0.094262, -0.119844, -0.096823, -0.162677, -0.171049, -0.175167, 0.135868, -0.17667, -0.173879, 0.113919, -0.163153, -0.097883, -0.117451, -0.09669, -0.158297, 0.307581, 0.333393, 0.302614, 0.051313, 0.072222, 0.081087, 0.086379, 0.080774, 0.108433, 0.099999, 0.100997, 0.098314, 0.105877, 0.076338, 0.08497, 0.080486, 0.084814, 0.045963, 0.077452, 0.08192, 0.078692, 0.082802, 0.105903, 0.101937, 0.102179, 0.102509, 0.1095]"
O=C1N2N(C(c3ccccc3)N1c1ccccc1)CCC2,"[-0.542525, 0.552411, -0.176178, -0.157204, 0.150344, 0.024822, -0.129371, -0.090782, -0.098141, -0.08416, -0.121627, -0.253906, 0.212838, -0.195242, -0.080611, -0.127951, -0.080596, -0.191665, -0.042127, -0.165535, -0.022065, 0.049712, 0.110724, 0.106706, 0.105837, 0.105047, 0.10764, 0.107405, 0.106622, 0.101025, 0.106034, 0.127775, 0.063667, 0.07377, 0.098209, 0.084244, 0.072135, 0.092723]"
CC(C)(N)c1nncn1-c1ccccc1Br,"[-0.400392, 0.33378, -0.402688, -0.709363, 0.179868, -0.306838, -0.268499, 0.071819, -0.089177, 0.118024, -0.135299, -0.082594, -0.071291, -0.127548, 0.038027, -0.078223, 0.11097, 0.125704, 0.122547, 0.115959, 0.128225, 0.110735, 0.292062, 0.291341, 0.134215, 0.133018, 0.116698, 0.119192, 0.12973]"
COc1cc(OC)c(N=C(N)C(C)C)cc1Cl,"[-0.123027, -0.204024, 0.205373, -0.363346, 0.186376, -0.187746, -0.131117, 0.126684, -0.49138, 0.448774, -0.689617, 0.030551, -0.348671, -0.346389, -0.219353, 0.020139, -0.135, 0.096762, 0.098181, 0.108744, 0.121337, 0.109396, 0.099567, 0.094639, 0.322431, 0.325993, 0.064375, 0.108012, 0.105597, 0.107148, 0.108926, 0.109656, 0.10691, 0.134095]"
Fc1ccc(CN2C(=O)/C(=C(\O)C)C(=O)[C@H]2CC(C)C)cc1,"[-0.169998, 0.294099, -0.228731, -0.120601, 0.056752, -0.050788, -0.206178, 0.498598, -0.552052, -0.385774, 0.489419, -0.45568, -0.466197, 0.430508, -0.472406, 0.004402, -0.197211, 0.12443, -0.363161, -0.364554, -0.101041, -0.229175, 0.13849, 0.109581, 0.093986, 0.086764, 0.416535, 0.163111, 0.157609, 0.145422, 0.080035, 0.082387, 0.07895, 0.046311, 0.101519, 0.101866, 0.101983, 0.097319, 0.101785, 0.105137, 0.115346, 0.141205]"
O=S1(=O)c2ccccc2C(N2CCOCC2)C1c1ccccc1,"[-0.570229, 1.064014, -0.591739, -0.137283, -0.065866, -0.091923, -0.070515, -0.11769, 0.035699, 0.072401, -0.184414, -0.079449, 0.041103, -0.297844, 0.044429, -0.080669, -0.221877, 0.092898, -0.139344, -0.10118, -0.101146, -0.093439, -0.128153, 0.122325, 0.11629, 0.11358, 0.113439, 0.082385, 0.055647, 0.082662, 0.053592, 0.073463, 0.053728, 0.074399, 0.054433, 0.080216, 0.125377, 0.105787, 0.103303, 0.102035, 0.103552, 0.106003]"
CN(CC(O)CN1CCOCC1)C(=O)C#Cc1ccccc1,"[-0.226379, -0.096044, -0.115883, 0.222962, -0.595704, -0.094956, -0.211479, -0.073983, 0.048344, -0.311381, 0.044102, -0.076112, 0.537604, -0.542418, -0.230844, -0.014621, 0.109702, -0.121573, -0.094453, -0.088652, -0.094493, -0.119287, 0.119829, 0.107652, 0.111584, 0.101593, 0.086831, 0.029815, 0.356173, 0.093312, 0.057684, 0.075391, 0.060439, 0.049189, 0.072823, 0.065911, 0.046509, 0.066726, 0.076162, 0.115967, 0.112983, 0.110144, 0.11333, 0.115501]"
CC(C(O)c1ccccc1)C(O)(C(F)(F)F)C(F)(F)F,"[-0.361527, -0.014284, 0.18091, -0.554756, 0.032428, -0.142325, -0.096397, -0.106493, -0.09623, -0.134666, -0.04187, -0.483731, 0.702573, -0.240947, -0.224459, -0.22591, 0.713523, -0.225803, -0.221092, -0.254817, 0.114811, 0.113782, 0.12385, 0.088673, 0.0466, 0.382504, 0.10764, 0.104015, 0.103655, 0.105583, 0.108848, 0.395912]"
Cc1nn2c(=O)c(-c3ccccc3)c(O)[nH]c2c1C(=O)O,"[-0.389488, 0.290806, -0.34689, -0.014655, 0.495275, -0.490661, -0.350319, 0.10424, -0.167643, -0.089605, -0.099449, -0.086119, -0.130456, 0.462463, -0.469549, -0.361351, 0.300063, -0.358398, 0.683463, -0.558167, -0.565503, 0.137965, 0.136396, 0.139087, 0.11321, 0.107828, 0.107157, 0.109075, 0.120324, 0.406572, 0.343944, 0.420385]"
C=CCCn1c(=O)c(I)cn(C)c1=O,"[-0.352282, -0.016196, -0.157153, -0.005618, -0.221619, 0.502884, -0.510425, -0.201754, -0.046354, 0.055473, -0.064431, -0.220373, 0.5667, -0.559508, 0.13883, 0.132081, 0.090724, 0.091121, 0.094182, 0.090909, 0.088724, 0.133106, 0.117489, 0.118529, 0.13496]"
NCc1cnn(CC(=O)Nc2ccc(Br)cc2)c1,"[-0.697868, 0.056981, -0.048274, -0.071997, -0.326292, 0.186105, -0.189159, 0.565378, -0.566704, -0.434445, 0.218369, -0.157648, -0.118139, 0.101692, -0.13632, -0.123701, -0.163981, -0.150744, 0.28145, 0.281575, 0.069065, 0.06891, 0.123057, 0.130988, 0.123466, 0.330242, 0.119003, 0.130145, 0.126727, 0.128555, 0.143564]"
O=S(=O)(NC1CNC1)c1ccc(-c2ccnc3[nH]ccc23)cc1,"[-0.57848, 1.164088, -0.588683, -0.586982, 0.155948, -0.063949, -0.443939, -0.044281, -0.116791, -0.0733, -0.127232, 0.098933, 0.063976, -0.232985, 0.101306, -0.424982, 0.312753, -0.317359, 0.020748, -0.265482, -0.065909, -0.118543, -0.074961, 0.323009, 0.057251, 0.074865, 0.072856, 0.243503, 0.072005, 0.07513, 0.127119, 0.122613, 0.121468, 0.084326, 0.339129, 0.117468, 0.13461, 0.119408, 0.121344]"
CC1CCCC(C)N1C(=O)CN1C=Nc2ccccc2S1(=O)=O,"[-0.393465, 0.182658, -0.18508, -0.116715, -0.178761, 0.174277, -0.392585, -0.213276, 0.479024, -0.56656, -0.136063, -0.232154, 0.238628, -0.469924, 0.251882, -0.156229, -0.056599, -0.103733, -0.067997, -0.198165, 1.143079, -0.554676, -0.554741, 0.114843, 0.109762, 0.11804, 0.053512, 0.089529, 0.0779, 0.072696, 0.074156, 0.08222, 0.082175, 0.047204, 0.109681, 0.112014, 0.11918, 0.126968, 0.118694, 0.112292, 0.132147, 0.114629, 0.118633, 0.120901]"
CC(C)OC(=O)c1cc2ccsc2n1CC(=O)NC1CCCC1,"[-0.413603, 0.32065, -0.412806, -0.324143, 0.558969, -0.521757, -0.052087, -0.221113, 0.001567, -0.138537, -0.197676, 0.030573, 0.03552, 0.014571, -0.16984, 0.541782, -0.565903, -0.448258, 0.192114, -0.186521, -0.120396, -0.113279, -0.180287, 0.119079, 0.121644, 0.125125, 0.039795, 0.118131, 0.123398, 0.118232, 0.145855, 0.1385, 0.153058, 0.137405, 0.103814, 0.292717, 0.061894, 0.074373, 0.08064, 0.068469, 0.068187, 0.061536, 0.064961, 0.07606, 0.077587]"
N=C(N)CCSc1ccc(C(F)(F)F)cn1,"[-0.791299, 0.536839, -0.691994, -0.232247, -0.115307, -0.101645, 0.220306, -0.16671, -0.021911, -0.200505, 0.769088, -0.25874, -0.246781, -0.255656, 0.11599, -0.3326, 0.310262, 0.339527, 0.311847, 0.12375, 0.110303, 0.102669, 0.105569, 0.136345, 0.130752, 0.102147]"
O=C(Nc1nnc2ccccn12)c1c2c(nc3ccccc13)CCC2,"[-0.519205, 0.561966, -0.458339, 0.358643, -0.308574, -0.315079, 0.264661, -0.171705, -0.05668, -0.153724, 0.03894, -0.072136, -0.109803, 0.010738, 0.250802, -0.416724, 0.203702, -0.163874, -0.083147, -0.091826, -0.135418, 0.011638, -0.2005, -0.106739, -0.159218, 0.331707, 0.145818, 0.117431, 0.133645, 0.110703, 0.120381, 0.109974, 0.110193, 0.100556, 0.101224, 0.102547, 0.076736, 0.075286, 0.08809, 0.097309]"
O(Nc1nc(OCC#N)nc(NC(C)(C)C)n1)C,"[-0.13208, -0.280531, 0.555928, -0.597743, 0.601757, -0.2457, 0.032999, 0.308761, -0.429039, -0.562181, 0.599149, -0.42891, 0.408022, -0.417285, -0.417424, -0.417861, -0.626325, -0.158783, 0.290719, 0.125837, 0.124201, 0.305572, 0.119685, 0.11588, 0.115452, 0.119641, 0.115946, 0.115262, 0.1192, 0.119072, 0.127385, 0.111883, 0.089589, 0.091922]"
COC(=O)C(c1cc(F)ccc1F)N(C)C(=O)c1occc1C,"[-0.122001, -0.245368, 0.561934, -0.515204, -0.049579, -0.023197, -0.24713, 0.28931, -0.166964, -0.206046, -0.190982, 0.228157, -0.144015, -0.111077, -0.236307, 0.433843, -0.540917, -0.009367, -0.130056, 0.051601, -0.271262, 0.120184, -0.357936, 0.110651, 0.10977, 0.10678, 0.12325, 0.147917, 0.145125, 0.147309, 0.110134, 0.112292, 0.111201, 0.124943, 0.155782, 0.129429, 0.125826, 0.121967]"
O=C(OC)N[C@@H](c1occc1)[C@@]1(C(=O)C)C(=O)CCC1,"[-0.614668, 0.719554, -0.284283, -0.12002, -0.491407, 0.094797, 0.146795, -0.140294, 0.021269, -0.204981, -0.231684, -0.133567, 0.52229, -0.449932, -0.469572, 0.482189, -0.440246, -0.262809, -0.112362, -0.177515, 0.104995, 0.099881, 0.099535, 0.311654, 0.082041, 0.115749, 0.143668, 0.153307, 0.148714, 0.149868, 0.149343, 0.123769, 0.125176, 0.085579, 0.073352, 0.089469, 0.090348]"
CC(C)c1nsc(Oc2ccc(S(C)(=O)=O)cc2)n1,"[-0.35345, 0.050532, -0.350045, 0.393023, -0.423466, 0.092297, 0.339082, -0.191328, 0.257653, -0.18484, -0.050417, -0.118948, 1.145823, -0.528166, -0.606426, -0.606973, -0.049905, -0.178507, -0.499328, 0.110376, 0.109775, 0.11288, 0.077312, 0.109013, 0.109349, 0.111431, 0.155064, 0.131525, 0.181265, 0.180357, 0.193851, 0.13043, 0.15076]"
O=C(N)C(c1ccccc1)(c1ccccc1)CCn1c(C)[n+](C)cc1,"[-0.560631, 0.588977, -0.676884, -0.056193, 0.052778, -0.145485, -0.083519, -0.098011, -0.084163, -0.142249, 0.06173, -0.128899, -0.089499, -0.098539, -0.082282, -0.151707, -0.193961, -0.027048, 0.012401, 0.296207, -0.43175, 0.05304, -0.233032, -0.102521, -0.084451, 0.34304, 0.359394, 0.102927, 0.108757, 0.108983, 0.105988, 0.107853, 0.106625, 0.110496, 0.108371, 0.107409, 0.107532, 0.095519, 0.095844, 0.100042, 0.091908, 0.166473, 0.165395, 0.164513, 0.134448, 0.132018, 0.148238, 0.160037, 0.17388]"
O=S(=O)(NC1CCCCC1O)c1ccc(F)c(F)c1F,"[-0.5701, 1.188662, -0.578413, -0.570315, 0.121778, -0.180249, -0.121045, -0.122015, -0.203755, 0.209251, -0.572469, -0.226716, -0.044299, -0.215288, 0.226683, -0.12097, 0.064799, -0.096568, 0.215984, -0.104794, 0.309771, 0.058761, 0.081623, 0.07568, 0.073628, 0.073011, 0.070397, 0.071771, 0.087236, 0.082754, 0.036032, 0.38068, 0.137606, 0.160885]"
CCOC(=O)C1(C#N)C(C#N)(C(=O)OCC)C1(C)C1CC1,"[-0.375295, 0.125576, -0.271616, 0.575652, -0.482534, -0.099264, 0.288834, -0.414526, -0.096904, 0.288716, -0.415988, 0.578464, -0.48256, -0.274376, 0.127721, -0.376062, 0.177878, -0.395886, -0.073984, -0.224987, -0.214944, 0.121412, 0.12123, 0.125361, 0.070941, 0.080422, 0.080293, 0.073951, 0.125966, 0.117838, 0.119161, 0.140238, 0.143348, 0.140153, 0.097454, 0.120937, 0.117751, 0.117414, 0.122213]"
Cc1cccc(S(=O)(=O)NC2c3ccccc3CC2O)c1C#N,"[-0.388111, 0.166319, -0.138719, -0.050063, -0.10012, -0.104376, 1.157148, -0.555304, -0.577468, -0.543877, 0.076445, -0.012268, -0.125542, -0.11209, -0.098791, -0.149768, 0.070943, -0.254308, 0.216842, -0.566723, -0.012584, 0.272315, -0.411841, 0.136972, 0.136939, 0.132012, 0.123449, 0.12076, 0.113026, 0.321166, 0.087545, 0.104438, 0.104657, 0.104048, 0.110539, 0.101328, 0.108323, 0.059846, 0.376893]"
COc1ccc(C(C)(C)N2CCNCC2)c(C)c1C,"[-0.132416, -0.205006, 0.191347, -0.254269, -0.115675, -0.060569, 0.277892, -0.415817, -0.405683, -0.237346, -0.057403, -0.008364, -0.43731, -0.002305, -0.054189, 0.072589, -0.357791, -0.018218, -0.353769, 0.092752, 0.092976, 0.105445, 0.111584, 0.093158, 0.115712, 0.110182, 0.11531, 0.118666, 0.110978, 0.118235, 0.043678, 0.071972, 0.067703, 0.052636, 0.23619, 0.063294, 0.068901, 0.060811, 0.043243, 0.113711, 0.114451, 0.112863, 0.11261, 0.112556, 0.114688]"
Nc1ccccc1SCC1CNC2Nc3ccccc3C(=O)N12,"[-0.653623, 0.279518, -0.228983, -0.070898, -0.150535, -0.1048, -0.064742, -0.1332, -0.205047, 0.130565, -0.040324, -0.476953, 0.382582, -0.464746, 0.244567, -0.214443, -0.059356, -0.14648, -0.071115, -0.170724, 0.4994, -0.554404, -0.277036, 0.301805, 0.324762, 0.116926, 0.104532, 0.102632, 0.108266, 0.095993, 0.117376, 0.070078, 0.074582, 0.090909, 0.269844, 0.022793, 0.302107, 0.122491, 0.10608, 0.106451, 0.113149]"
Fc1c(Cl)ncc2c1COC21CCN(Cc2ccccc2)CC1,"[-0.118299, 0.160353, 0.17281, -0.098402, -0.336492, 0.061606, -0.050085, -0.026778, 0.047432, -0.330826, 0.287689, -0.239156, -0.015694, -0.206298, -0.076081, 0.08547, -0.156949, -0.096224, -0.110986, -0.098065, -0.138508, -0.021248, -0.237155, 0.0913, 0.084152, 0.081115, 0.100647, 0.101394, 0.056364, 0.058005, 0.085188, 0.044649, 0.104977, 0.101653, 0.101428, 0.103485, 0.101039, 0.067163, 0.068706, 0.108622, 0.081998]"
CC(C(=O)Nc1c[nH]c(=O)[nH]c1=O)(C(F)(F)F)C(F)(F)F,"[-0.356263, -0.294732, 0.53246, -0.496091, -0.366258, -0.005208, 0.044763, -0.379113, 0.688161, -0.598616, -0.479977, 0.515437, -0.531565, 0.765577, -0.226073, -0.239566, -0.238194, 0.754333, -0.233743, -0.227997, -0.229528, 0.151589, 0.143442, 0.145947, 0.297207, 0.143122, 0.355332, 0.365555]"
S=C(N1C(C)C(c2ccccc2)OCC1)NC(=O)c1ccccc1,"[-0.549345, 0.386644, -0.076369, 0.10137, -0.386428, 0.104603, 0.046232, -0.129259, -0.099734, -0.105625, -0.094786, -0.146277, -0.290978, 0.043389, -0.080527, -0.454253, 0.544884, -0.513227, -0.04696, -0.108924, -0.0876, -0.090893, -0.08514, -0.112268, 0.069579, 0.126033, 0.120459, 0.117349, 0.053058, 0.106461, 0.104456, 0.10221, 0.103937, 0.111235, 0.055089, 0.084287, 0.10407, 0.104792, 0.31304, 0.11518, 0.110296, 0.109645, 0.108275, 0.112024]"
Cn1c(SCCOC(C)(C)C)nnc1-c1ccco1,"[-0.208963, -0.022827, 0.182883, -0.091942, -0.16895, 0.068589, -0.333289, 0.4186, -0.418456, -0.434813, -0.431937, -0.269974, -0.277763, 0.16825, 0.12939, -0.21494, -0.197474, 0.039654, -0.135533, 0.116055, 0.122392, 0.12257, 0.114555, 0.121692, 0.062284, 0.053161, 0.115569, 0.114938, 0.116913, 0.12724, 0.118073, 0.114401, 0.115537, 0.122647, 0.123673, 0.151726, 0.146338, 0.119731]"
COCc1c(C(=O)O)nnn1C(C)c1ccccc1,"[-0.135258, -0.238228, 0.006594, 0.108597, -0.114012, 0.646872, -0.536109, -0.521835, -0.245871, -0.104722, 0.077431, 0.10602, -0.382723, 0.045107, -0.143649, -0.089732, -0.10284, -0.086998, -0.133066, 0.091464, 0.08234, 0.106515, 0.091209, 0.077717, 0.409061, 0.081001, 0.116929, 0.125931, 0.13358, 0.104371, 0.104695, 0.106246, 0.106572, 0.106792]"
Fc1c(F)ccc(C2C(C(=O)OC)=CNC=C2C(=O)OC)c1,"[-0.136221, 0.1837, 0.171891, -0.139024, -0.198898, -0.131692, 0.08191, -0.006501, -0.186673, 0.564011, -0.521957, -0.272105, -0.124202, 0.052521, -0.256209, 0.054858, -0.190574, 0.565592, -0.5218, -0.273135, -0.122851, -0.237359, 0.141158, 0.104945, 0.081432, 0.099987, 0.101907, 0.107182, 0.116585, 0.319475, 0.11542, 0.10177, 0.098917, 0.107997, 0.147944]"
S(=O)(=O)(N(CC)CC)C1CS(=O)(=O)CC1,"[1.102015, -0.571721, -0.555778, -0.317957, 0.032286, -0.357038, 0.043067, -0.369655, -0.122052, -0.333539, 1.161785, -0.608887, -0.601217, -0.303945, -0.123782, 0.084743, 0.068411, 0.114469, 0.106503, 0.109185, 0.076881, 0.070669, 0.116323, 0.109324, 0.11626, 0.117555, 0.158417, 0.154531, 0.156706, 0.149526, 0.102485, 0.114428]"
CC(C)C(C(=O)N1CCNCC1)N1c2ccccc2CC1C,"[-0.362748, 0.094861, -0.362479, -0.027815, 0.437962, -0.515628, -0.172512, -0.068291, -0.014419, -0.436205, -0.015752, -0.058564, -0.18688, 0.132758, -0.217271, -0.093999, -0.152552, -0.144121, 0.025122, -0.214075, 0.183435, -0.392674, 0.103963, 0.109571, 0.101588, 0.041131, 0.108392, 0.109638, 0.100174, 0.050096, 0.077758, 0.083238, 0.067051, 0.079461, 0.239746, 0.073664, 0.079015, 0.072581, 0.088859, 0.102724, 0.101317, 0.098527, 0.106733, 0.096632, 0.095942, 0.040426, 0.114411, 0.110374, 0.108836]"
CCc1cc(OCC#N)nc(-c2cccc(F)c2)n1,"[-0.314537, -0.151864, 0.334317, -0.360834, 0.456607, -0.235775, 0.025803, 0.303592, -0.425566, -0.496148, 0.394015, 0.026439, -0.136267, -0.063057, -0.218324, 0.302003, -0.165105, -0.236718, -0.453592, 0.102998, 0.107902, 0.108652, 0.095833, 0.090976, 0.160026, 0.125332, 0.125068, 0.109108, 0.114335, 0.140041, 0.134741]"
O=C(c1ccc(F)cc1F)N1CCN(c2n[nH]c(=O)[nH]c2=O)CC1,"[-0.5509, 0.492543, -0.182514, -0.049297, -0.248283, 0.335738, -0.156346, -0.355118, 0.30488, -0.141879, -0.167038, -0.042484, -0.04292, -0.149951, 0.12378, -0.234585, -0.272537, 0.658612, -0.598833, -0.466863, 0.503699, -0.499678, -0.056961, -0.042126, 0.126946, 0.14572, 0.178525, 0.089294, 0.07613, 0.072483, 0.093015, 0.326054, 0.36263, 0.105271, 0.077545, 0.078245, 0.107206]"
OCCc1cn(CC2CCCN(C3N=CN=C4N=CN=C34)C2)nn1,"[-0.554109, 0.12983, -0.224265, 0.146784, -0.18888, 0.166132, -0.091965, -0.008248, -0.156458, -0.139008, -0.018012, -0.224756, 0.168035, -0.357334, 0.259708, -0.339055, 0.349841, -0.437976, 0.308223, -0.390806, 0.162729, -0.071677, -0.162714, -0.290697, 0.348848, 0.035175, 0.065011, 0.103999, 0.108102, 0.153236, 0.098575, 0.107533, 0.055484, 0.077148, 0.076147, 0.089578, 0.077487, 0.05548, 0.061681, 0.081258, 0.097409, 0.121461, 0.0776, 0.073463]"
ClC(C(=O)c1cc2c(cc1)N(C(=O)C1CC1)CC2)C,"[-0.192228, 0.061784, 0.407824, -0.442177, -0.070248, -0.155734, 0.030869, 0.163122, -0.186421, -0.082781, -0.166606, 0.50897, -0.527796, -0.147455, -0.210475, -0.212423, -0.019807, -0.170335, -0.367134, 0.103523, 0.112509, 0.12871, 0.117034, 0.110354, 0.114485, 0.118977, 0.118071, 0.118874, 0.078416, 0.081036, 0.101382, 0.101281, 0.12635, 0.122743, 0.125308]"
CCc1cccc(OCC(=O)NC(CC)CN)c1,"[-0.317813, -0.117853, 0.139735, -0.206903, -0.068401, -0.236508, 0.27479, -0.232897, -0.075772, 0.521251, -0.532049, -0.448536, 0.146062, -0.142872, -0.322664, 0.017604, -0.687258, -0.29675, 0.102661, 0.097427, 0.102674, 0.078078, 0.075585, 0.101789, 0.101511, 0.129643, 0.113704, 0.094401, 0.289781, 0.065936, 0.085134, 0.075811, 0.097059, 0.103607, 0.108778, 0.049945, 0.051889, 0.276581, 0.269136, 0.115704]"
CCC(N)C(OC(C)c1ccccc1)c1cccs1,"[-0.316292, -0.142769, 0.143228, -0.707481, 0.123042, -0.322044, 0.200003, -0.388448, 0.040266, -0.131792, -0.093696, -0.110896, -0.095753, -0.140529, -0.028378, -0.1583, -0.118972, -0.19113, 0.053873, 0.095918, 0.099713, 0.094488, 0.07072, 0.057054, 0.054673, 0.280912, 0.275074, 0.061358, 0.033235, 0.112613, 0.116428, 0.122371, 0.107974, 0.101499, 0.100276, 0.101149, 0.104282, 0.122484, 0.122596, 0.151249]"
Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccccc3)nnc1n2C,"[-0.192766, -0.14128, 0.638444, -0.575551, -0.480082, 0.540153, -0.535628, -0.171886, 0.236491, -0.151815, 0.21267, 0.011086, -0.117215, -0.089642, -0.083353, -0.08954, -0.120044, -0.270789, -0.356227, 0.324422, -0.015814, -0.21209, 0.138324, 0.109595, 0.109398, 0.349954, 0.114104, 0.110723, 0.108969, 0.11052, 0.117046, 0.128218, 0.129116, 0.114489]"
Nc1c(CCc2ccc(Br)cc2)o[nH]c1=O,"[-0.615531, -0.014392, 0.140341, -0.174781, -0.162652, 0.104498, -0.133329, -0.137204, 0.106575, -0.145973, -0.137226, -0.134496, -0.132047, -0.287275, 0.441153, -0.541927, 0.316283, 0.317836, 0.111579, 0.103543, 0.094429, 0.085541, 0.113375, 0.12315, 0.123253, 0.11851, 0.316767]"
O=C(N)C1(C)c2c(c(C=O)n(-c3ccccc3)c2)C(C)(C)C1,"[-0.57142, 0.594016, -0.709489, 0.061276, -0.374428, -0.064042, -0.066503, -0.03524, 0.276546, -0.439332, -0.02257, 0.163257, -0.140369, -0.089139, -0.108405, -0.088464, -0.173499, -0.058486, 0.229791, -0.387464, -0.386894, -0.227744, 0.336417, 0.348888, 0.121022, 0.110792, 0.120731, 0.042023, 0.126135, 0.107337, 0.104628, 0.104332, 0.121072, 0.128204, 0.113458, 0.105617, 0.113822, 0.111514, 0.108583, 0.112573, 0.095118, 0.086336]"
CC(C)CCN1CCN2C(=O)C(CC(C)C)N(C)C(=O)C2C1,"[-0.366521, 0.129612, -0.366017, -0.187114, -0.028845, -0.192473, -0.056576, -0.034665, -0.197874, 0.466372, -0.549016, -4.6e-05, -0.211146, 0.12702, -0.369021, -0.359313, -0.13876, -0.211124, 0.451305, -0.54677, 0.005684, -0.075294, 0.098438, 0.103565, 0.099898, 0.038044, 0.101048, 0.096901, 0.104457, 0.074385, 0.078904, 0.048528, 0.068531, 0.060743, 0.066568, 0.07505, 0.098493, 0.092241, 0.094305, 0.084634, 0.043233, 0.107902, 0.098383, 0.110458, 0.10263, 0.105593, 0.102262, 0.106882, 0.122326, 0.104325, 0.076493, 0.092172, 0.053191]"
COc1ccc2c(-c3cc(C(C)(C)O)nc(N)c3C#N)n[nH]c2c1,"[-0.131536, -0.2138, 0.276673, -0.251687, -0.074464, -0.096475, 0.089873, 0.119211, -0.266099, 0.221447, 0.372262, -0.423151, -0.418097, -0.574994, -0.458119, 0.449842, -0.646784, -0.168382, 0.294849, -0.459743, -0.270032, -0.160574, 0.185642, -0.320803, 0.110843, 0.096987, 0.097796, 0.121845, 0.113393, 0.129612, 0.123546, 0.117563, 0.12901, 0.129554, 0.115241, 0.122487, 0.355221, 0.347993, 0.348767, 0.314837, 0.150245]"
S=C(NNC(=O)c1n(C)cc([N+]([O-])=O)c1)NCc1ccccc1,"[-0.527338, 0.393144, -0.271109, -0.31249, 0.487934, -0.513215, -0.028971, 0.127963, -0.237195, -0.07465, -0.02128, 0.602076, -0.421249, -0.406141, -0.221606, -0.333393, -0.013318, 0.069049, -0.142974, -0.094429, -0.09913, -0.094918, -0.146182, 0.28832, 0.286239, 0.125972, 0.129897, 0.13094, 0.150224, 0.164456, 0.296973, 0.080618, 0.080536, 0.111123, 0.106442, 0.106281, 0.106946, 0.114456]"
Cc1cc(C)c(NC(=O)CSc2nnc3[nH]c(=O)ccn23)c(C)c1,"[-0.372294, 0.164469, -0.241822, 0.090217, -0.361183, 0.089845, -0.416572, 0.568385, -0.544666, -0.27907, -0.023499, 0.159598, -0.220326, -0.358163, 0.420811, -0.410372, 0.58114, -0.540889, -0.303472, 0.107624, -0.097141, 0.102402, -0.367429, -0.239485, 0.115856, 0.116146, 0.115886, 0.109678, 0.119963, 0.120261, 0.117244, 0.259534, 0.150068, 0.150501, 0.357807, 0.173158, 0.125015, 0.108471, 0.115314, 0.125627, 0.111366]"
NCCn1c(C(F)(F)F)cc(=O)c2cccc(F)c12,"[-0.670421, 0.039822, -0.076117, -0.02211, 0.014578, 0.735612, -0.237806, -0.233819, -0.229201, -0.304075, 0.432267, -0.524519, -0.084202, -0.10546, -0.071574, -0.202237, 0.208762, -0.136957, 0.052503, 0.281401, 0.286449, 0.07573, 0.041176, 0.087653, 0.099354, 0.155921, 0.120731, 0.119663, 0.146875]"
C[C@H](N=C(N)C(Cl)(Cl)Cl)c1ccccc1,"[-0.379247, 0.185855, -0.432767, 0.347322, -0.661028, 0.242587, -0.107888, -0.123001, -0.101562, 0.064555, -0.137749, -0.094204, -0.11421, -0.098014, -0.158063, 0.113183, 0.117462, 0.121834, 0.034389, 0.33934, 0.329521, 0.104998, 0.102226, 0.101323, 0.101411, 0.101727]"
S(=O)(=O)(OCc1nc2c(n1C(=O)C)cccc2)C,"[1.305063, -0.60179, -0.601797, -0.368054, 0.006046, 0.329519, -0.440585, 0.147445, 0.101064, -0.201599, 0.62058, -0.504147, -0.479885, -0.183403, -0.095729, -0.108076, -0.149226, -0.535781, 0.104993, 0.104695, 0.16178, 0.16284, 0.163823, 0.113991, 0.109466, 0.109296, 0.126621, 0.200004, 0.203725, 0.19912]"
O=C1C(N2C(C)C2)=C(NC)C(=O)C(N2C(C)C2)=C1NC,"[-0.472367, 0.302184, -0.10013, -0.183457, 0.106709, -0.362131, -0.18751, 0.094759, -0.215099, -0.179349, 0.303161, -0.472481, -0.100699, -0.184414, 0.108762, -0.365967, -0.188244, 0.095763, -0.215686, -0.180534, 0.071531, 0.111208, 0.104837, 0.108104, 0.096907, 0.109035, 0.288674, 0.102373, 0.101808, 0.101518, 0.071145, 0.109173, 0.11194, 0.105931, 0.09696, 0.109713, 0.289129, 0.101445, 0.102912, 0.102388]"
S(c1ccc(C)cc1)c1n(OCCC)c(=O)[nH]c(=O)c1C(C)C,"[-0.025825, 0.051932, -0.132254, -0.145556, 0.154461, -0.374084, -0.15061, -0.116144, 0.10658, -0.067903, -0.153706, 0.033447, -0.10327, -0.320884, 0.61617, -0.550758, -0.47852, 0.546663, -0.534134, -0.186973, 0.128815, -0.366651, -0.362781, 0.112755, 0.113022, 0.119254, 0.117288, 0.118013, 0.114515, 0.110275, 0.076259, 0.056334, 0.070896, 0.077849, 0.102469, 0.102427, 0.099848, 0.349373, 0.064927, 0.111535, 0.091749, 0.107136, 0.097857, 0.110377, 0.107827]"
CSc1nc2ccccc2c(=O)n1NC(=O)c1cccs1,"[-0.339615, -0.028249, 0.277779, -0.445734, 0.245111, -0.172483, -0.059441, -0.109962, -0.073766, -0.138066, 0.477052, -0.515128, -0.039696, -0.345252, 0.53552, -0.490778, -0.140077, -0.104918, -0.113397, -0.171451, 0.109389, 0.158317, 0.143997, 0.138996, 0.1271, 0.111772, 0.109352, 0.116603, 0.303158, 0.14376, 0.133035, 0.157075]"
CC(C)(C)C(=O)c1ccsc1NC(=O)c1ncncc1Cl,"[-0.372014, 0.169795, -0.384489, -0.375822, 0.406826, -0.457181, -0.152805, -0.118558, -0.190921, 0.064154, 0.165645, -0.372903, 0.518959, -0.4886, 0.087338, -0.342247, 0.250946, -0.327139, 0.094204, 0.028535, -0.052436, 0.118306, 0.11954, 0.107196, 0.10751, 0.117468, 0.11928, 0.111589, 0.109071, 0.110107, 0.122613, 0.160751, 0.326342, 0.098503, 0.120436]"
Cc1cn([C@@H]2O[C@H](CO)[C@@H](CN)[C@H]2O)c(=O)[nH]c1=O,"[-0.342059, -0.07891, 0.016281, -0.1983, 0.24799, -0.340709, 0.161962, 0.041263, -0.534626, -0.147553, 0.046844, -0.697912, 0.158263, -0.55458, 0.634537, -0.572116, -0.486546, 0.541979, -0.549057, 0.12185, 0.121378, 0.121828, 0.124923, 0.068794, 0.051351, 0.062659, 0.065681, 0.376286, 0.080605, 0.053675, 0.061753, 0.264495, 0.282204, 0.061875, 0.377189, 0.356704]"
Clc1cc2c(cc1)NC(=O)C1(C(=O)OCC)C2(CC)C1,"[-0.142638, 0.135901, -0.190712, -0.019523, 0.188113, -0.178307, -0.150163, -0.415687, 0.559244, -0.545705, -0.17304, 0.586795, -0.52307, -0.280369, 0.122328, -0.364094, 0.122147, -0.121089, -0.324452, -0.264831, 0.125323, 0.129897, 0.129883, 0.33208, 0.06644, 0.071647, 0.1141, 0.118385, 0.11626, 0.088438, 0.084566, 0.10418, 0.108202, 0.106079, 0.140044, 0.143629]"
Cc1noc(N)c1C(=O)Nc1ccc2c(c1)OCCO2,"[-0.386929, 0.27128, -0.321196, -0.124105, 0.474069, -0.638994, -0.411833, 0.566594, -0.545812, -0.405799, 0.243577, -0.212536, -0.178032, 0.117335, 0.159785, -0.311428, -0.240707, 0.013452, 0.016042, -0.245743, 0.148317, 0.139953, 0.138915, 0.353345, 0.361385, 0.275972, 0.125219, 0.135819, 0.143072, 0.094358, 0.076386, 0.09461, 0.073631]"
Nc1cc(C(F)(F)F)c(C(N)C(F)(F)F)cc1F,"[-0.644686, 0.205618, -0.203781, -0.166325, 0.762344, -0.244831, -0.248669, -0.251757, 0.047837, -0.017829, -0.670588, 0.704538, -0.253927, -0.243623, -0.246995, -0.240647, 0.192327, -0.139444, 0.336772, 0.338871, 0.135851, 0.101161, 0.300147, 0.305753, 0.141882]"
O=C(O)c1ccccc1Sc1c(O)oc2ccccc2c1=O,"[-0.555292, 0.661964, -0.549352, -0.082463, -0.104417, -0.088114, -0.079036, -0.116122, 0.045606, -0.033199, -0.316716, 0.517517, -0.469499, -0.239806, 0.254716, -0.206073, -0.055676, -0.114338, -0.067045, -0.133479, 0.414709, -0.500546, 0.430076, 0.119373, 0.110297, 0.109375, 0.122167, 0.435576, 0.142262, 0.113314, 0.113431, 0.12079]"
O=c1oc2c3c(ccc2cc1)OC(C)(C)C(OC(=O)C)=C3,"[-0.541218, 0.605909, -0.245108, 0.230325, -0.120577, 0.271137, -0.237363, -0.09081, -0.069349, -0.007798, -0.305848, -0.247507, 0.323978, -0.427472, -0.423918, 0.162813, -0.28943, 0.691091, -0.522068, -0.505106, -0.210437, 0.138835, 0.118274, 0.123158, 0.151439, 0.130701, 0.13567, 0.129476, 0.127521, 0.134764, 0.129881, 0.166009, 0.166779, 0.157342, 0.148905]"
CN(C)CCOc1c(-c2ccccc2)no[n+]1[O-],"[-0.228901, -0.13479, -0.226215, -0.059702, 0.03214, -0.211762, 0.139485, 0.061108, 0.060452, -0.110678, -0.092766, -0.087031, -0.092725, -0.120109, -0.22194, -0.030847, 0.324286, -0.401991, 0.098542, 0.076159, 0.098403, 0.099583, 0.075985, 0.103444, 0.078161, 0.069443, 0.072393, 0.077946, 0.11348, 0.112742, 0.109132, 0.111257, 0.105318]"
c1ccc(C2OCC3OC4OC(c5ccccc5)OC4C3O2)cc1,"[-0.103898, -0.099182, -0.126267, 0.011573, 0.310769, -0.310099, 0.003325, 0.105053, -0.329081, 0.30076, -0.363459, 0.328434, 0.000189, -0.127125, -0.095985, -0.10183, -0.095596, -0.129653, -0.32947, 0.050967, 0.073632, -0.323753, -0.128475, -0.095916, 0.103517, 0.105171, 0.110249, 0.029232, 0.095725, 0.070894, 0.066461, 0.033041, 0.051087, 0.113117, 0.105566, 0.101587, 0.105536, 0.11275, 0.085172, 0.069356, 0.112175, 0.104453]"
O=C(OC(C)C)N[C@H](C(=O)NCC(C)C)Cc1c2c([nH]c1)cccc2,"[-0.617975, 0.720086, -0.340776, 0.307131, -0.399722, -0.409778, -0.474842, 0.056073, 0.513751, -0.580929, -0.409475, -0.021805, 0.088887, -0.360559, -0.354959, -0.184472, -0.041066, -0.040905, 0.170547, -0.300735, -0.064663, -0.20386, -0.104263, -0.130825, -0.120385, 0.043515, 0.116821, 0.118229, 0.121943, 0.11933, 0.120497, 0.123589, 0.321004, 0.074273, 0.30895, 0.077696, 0.058608, 0.038369, 0.096768, 0.103819, 0.104021, 0.098363, 0.10208, 0.097315, 0.097322, 0.100841, 0.321103, 0.119787, 0.118018, 0.097268, 0.098949, 0.107043]"
CCOC(=O)C(NC(C)=O)(N1CCc2ccccc2C1)C(F)(F)F,"[-0.362459, 0.129802, -0.266284, 0.535816, -0.50029, 0.052182, -0.486999, 0.639843, -0.479746, -0.534261, -0.216719, -0.026076, -0.179774, 0.062343, -0.155421, -0.103578, -0.10572, -0.154611, 0.039291, -0.055985, 0.692339, -0.233031, -0.22253, -0.238874, 0.117319, 0.115505, 0.118056, 0.074482, 0.067183, 0.308049, 0.149797, 0.154001, 0.153539, 0.081388, 0.056107, 0.100097, 0.096283, 0.107703, 0.10121, 0.103873, 0.112077, 0.070166, 0.083901]"
O=C(NCCC1=NCCN1)C(c1ccccc1)C1CCCCC1,"[-0.547179, 0.540149, -0.422608, 0.050559, -0.253946, 0.401441, -0.496404, -0.003027, 0.001093, -0.460635, -0.178504, 0.083556, -0.149506, -0.098894, -0.110281, -0.088722, -0.143217, 0.025293, -0.161371, -0.122515, -0.123615, -0.117395, -0.161329, 0.288406, 0.080764, 0.074838, 0.108635, 0.115656, 0.069155, 0.073707, 0.059077, 0.067999, 0.272341, 0.099459, 0.106191, 0.102709, 0.103275, 0.103138, 0.092532, 0.056682, 0.069276, 0.06755, 0.063527, 0.067619, 0.061611, 0.067904, 0.062471, 0.064483, 0.06986, 0.068197]"
NC(=O)c1ccc(OS(=O)(=O)c2ccccc2C(F)(F)F)cc1,"[-0.712456, 0.599213, -0.58444, -0.069357, -0.084384, -0.212774, 0.297462, -0.371048, 1.184109, -0.540139, -0.53819, -0.107403, -0.063184, -0.068003, -0.048203, -0.081181, -0.096486, 0.7529, -0.248055, -0.236024, -0.233489, -0.192568, -0.077526, 0.353712, 0.343358, 0.114336, 0.14571, 0.134417, 0.125755, 0.123235, 0.132218, 0.137913, 0.120572]"
CC(C)c1cn2c(ccc3[nH]cc(C(=O)O)c(=O)c23)n1,"[-0.35608, 0.082668, -0.355337, 0.174684, -0.196424, 0.057025, 0.257955, -0.140603, -0.190698, 0.157095, -0.254586, 0.121252, -0.28498, 0.668447, -0.597574, -0.520103, 0.376354, -0.473962, -0.040293, -0.480804, 0.108356, 0.10555, 0.102997, 0.059772, 0.108533, 0.102015, 0.106082, 0.143736, 0.146361, 0.132175, 0.336164, 0.125983, 0.418241]"
S(c1c(=O)c(SC)cc2c(c1)C(=O)C(OC)=C(OC)C2=O)C,"[0.014562, -0.052529, 0.425943, -0.409213, -0.056065, 0.005402, -0.358471, -0.123145, -0.041982, -0.031147, -0.131087, 0.35054, -0.415125, -0.00236, -0.170616, -0.141248, 0.057231, -0.133238, -0.135009, 0.364871, -0.406455, -0.361202, 0.148613, 0.154279, 0.131598, 0.126668, 0.127534, 0.098907, 0.105862, 0.099342, 0.104944, 0.11001, 0.102898, 0.149442, 0.131947, 0.158301]"
O=S(=O)(Nc1cnoc1)c1ccc(F)c(Cl)c1,"[-0.561319, 1.166356, -0.540846, -0.53146, 0.13642, -0.060299, -0.213011, -0.024803, -0.085351, -0.11528, -0.054798, -0.193882, 0.263802, -0.131274, 0.037346, -0.069848, -0.114821, 0.347759, 0.155546, 0.158598, 0.133282, 0.159868, 0.138017]"
s1nnc2c1C1=C(C(=O)CCS1)C(C)(C)C2,"[0.14155, -0.170524, -0.140961, 0.162758, -0.073646, 0.036931, -0.118973, 0.458398, -0.456098, -0.256225, -0.124798, -0.076893, 0.232603, -0.387796, -0.397093, -0.235819, 0.131438, 0.119287, 0.125547, 0.105859, 0.116132, 0.119442, 0.110395, 0.1213, 0.10986, 0.118545, 0.119391, 0.109392]"
COC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(O)[C@H]3N[C@H]3CN21,"[-0.138946, -0.132415, 0.127733, -0.115979, -0.334098, 0.375242, -0.431019, 0.082661, -0.19758, 0.344328, -0.434031, -0.106281, 0.058015, -0.325586, 0.784716, -0.755227, -0.633637, 0.382783, -0.583065, -0.044328, -0.453873, 0.038937, -0.049883, -0.167678, 0.107832, 0.097021, 0.108862, 0.11411, 0.116661, 0.119944, 0.099555, 0.068383, 0.077593, 0.365318, 0.359833, 0.395482, 0.108907, 0.2878, 0.097247, 0.084628, 0.100031]"
CCn1cnc(S(=O)(=O)Nc2ccnn2C(C)CC(C)C)c1,"[-0.355584, 0.009889, 0.039953, 0.094837, -0.356664, -0.069751, 1.179089, -0.550047, -0.593108, -0.579791, 0.263537, -0.332326, -0.01142, -0.317196, 0.040552, 0.16262, -0.386359, -0.222485, 0.133323, -0.360365, -0.366384, -0.083776, 0.115498, 0.117495, 0.122047, 0.090442, 0.093447, 0.132558, 0.33426, 0.149324, 0.11732, 0.050395, 0.118961, 0.118539, 0.117749, 0.086568, 0.089948, 0.038101, 0.100007, 0.105839, 0.098649, 0.109691, 0.103252, 0.096553, 0.154813]"
CC(C)=NO[P@](N)(=O)NCCC(Cl)Cl,"[-0.414118, 0.367235, -0.422102, -0.274994, -0.334585, 1.367575, -0.866558, -0.848651, -0.636619, 0.064509, -0.216417, 0.199582, -0.174869, -0.188792, 0.139598, 0.142777, 0.143404, 0.143727, 0.129321, 0.144511, 0.350937, 0.368103, 0.317664, 0.059342, 0.086124, 0.118809, 0.117038, 0.117451]"
CC(=O)c1ccccc(OC(=O)c2ccccc2)c1=O,"[-0.467489, 0.531511, -0.490996, -0.156475, -0.022653, -0.102681, -0.045335, -0.168012, 0.162179, -0.269375, 0.579785, -0.484363, -0.070758, -0.088012, -0.094071, -0.070956, -0.097006, -0.086258, 0.368223, -0.437609, 0.149383, 0.137448, 0.158826, 0.119087, 0.112497, 0.112886, 0.144573, 0.119337, 0.112789, 0.110002, 0.11423, 0.119291]"
CC1(C(=O)O)CCN(C(=O)C2CCCCN2)CC1,"[-0.382293, 0.059962, 0.639726, -0.553297, -0.541402, -0.187872, -0.006853, -0.181499, 0.450723, -0.552249, 0.045561, -0.168451, -0.106082, -0.150288, 0.027797, -0.443108, -0.023278, -0.1901, 0.116106, 0.11956, 0.117658, 0.417505, 0.106829, 0.090894, 0.085641, 0.065645, 0.041825, 0.079552, 0.069409, 0.068051, 0.069068, 0.067192, 0.076458, 0.032819, 0.051418, 0.252043, 0.079877, 0.05958, 0.096123, 0.099749]"
CC(C)Oc1cccc(C(=O)Oc2nnnn2C)c1,"[-0.407846, 0.29483, -0.403849, -0.270908, 0.27484, -0.211322, -0.061054, -0.130409, -0.049791, 0.597399, -0.465527, -0.301782, 0.404082, -0.365178, -0.066911, -0.170287, 0.086788, -0.232814, -0.199634, 0.125239, 0.122837, 0.114047, 0.034894, 0.123262, 0.120965, 0.119295, 0.128303, 0.115369, 0.119914, 0.132773, 0.139301, 0.142148, 0.141026]"
Cc1cn2c(n1)CCC(NS(=O)(=O)CC(C)c1ccccc1)C2,"[-0.376364, 0.227506, -0.239497, -0.014149, 0.276453, -0.532833, -0.196186, -0.18503, 0.161837, -0.586942, 1.217896, -0.580985, -0.591665, -0.349255, 0.062643, -0.366571, 0.07629, -0.149371, -0.092595, -0.112873, -0.089135, -0.157214, -0.080761, 0.117542, 0.126176, 0.115873, 0.133871, 0.102374, 0.110692, 0.089224, 0.097044, 0.069902, 0.309771, 0.144671, 0.143513, 0.067646, 0.111335, 0.116548, 0.113934, 0.106474, 0.104225, 0.10535, 0.103914, 0.109233, 0.08496, 0.094532]"
CCOC(=O)c1cnn(-c2ccccc2F)c1C#N,"[-0.366373, 0.120584, -0.282361, 0.586911, -0.522429, -0.172206, 0.015477, -0.254727, 0.138265, 0.006831, -0.1312, -0.097994, -0.048451, -0.214352, 0.247015, -0.134174, 0.075539, 0.257222, -0.379766, 0.116036, 0.116465, 0.118806, 0.068807, 0.068993, 0.142134, 0.137056, 0.11912, 0.117721, 0.151053]"
CC(=O)Nc1c(O)[nH]c2nc3ccccc3n2c1=O,"[-0.477995, 0.639541, -0.60219, -0.386666, -0.157224, 0.425303, -0.445271, -0.426244, 0.460133, -0.535872, 0.162609, -0.168667, -0.10424, -0.10759, -0.165934, 0.105523, -0.194051, 0.469045, -0.499712, 0.152576, 0.132799, 0.152279, 0.313694, 0.42448, 0.368341, 0.125152, 0.106137, 0.105444, 0.128597]"
O=C1c2cc3ccccc3cc2NC(O)c2cccn21,"[-0.49332, 0.515769, -0.138379, -0.10113, 0.046061, -0.129116, -0.110264, -0.081478, -0.149194, 0.096787, -0.263727, 0.230369, -0.492505, 0.33602, -0.545563, 0.02969, -0.223225, -0.169541, -0.061851, -0.092646, 0.117065, 0.113492, 0.10857, 0.107037, 0.108737, 0.130332, 0.288689, 0.043776, 0.380896, 0.137879, 0.134517, 0.126252]"
CCC1(CC)C(OC)CC1N(C)c1ncnc2nc(N)ccc12,"[-0.328246, -0.124221, 0.040799, -0.12067, -0.320739, 0.144342, -0.256066, -0.133655, -0.277689, 0.068192, -0.082051, -0.217688, 0.337683, -0.49048, 0.281848, -0.508003, 0.401534, -0.526052, 0.482023, -0.660552, -0.277951, -0.035234, -0.185446, 0.104464, 0.099447, 0.101814, 0.074604, 0.074851, 0.072512, 0.064487, 0.097298, 0.101098, 0.100101, 0.029916, 0.082204, 0.08014, 0.100368, 0.10566, 0.102025, 0.063802, 0.11727, 0.099244, 0.112125, 0.072351, 0.345215, 0.347764, 0.132391, 0.107172]"
O=C(O)CSc1nnc(Nc2ccc(F)cc2)s1,"[-0.518316, 0.707444, -0.53701, -0.325101, 0.013731, 0.075466, -0.225906, -0.284026, 0.29413, -0.343469, 0.22298, -0.170692, -0.214126, 0.282362, -0.170064, -0.209059, -0.162621, -0.019312, 0.42116, 0.158336, 0.156037, 0.316959, 0.123453, 0.144537, 0.145802, 0.117303]"
CON=C1[C@H]2CCC[C@@H]1[C@H](c1ccccc1)N[C@@H]2c1ccccc1,"[-0.152443, -0.125507, -0.278764, 0.18471, -0.084318, -0.138915, -0.122534, -0.139216, -0.072829, 0.097525, 0.060154, -0.134884, -0.096465, -0.110083, -0.093127, -0.149031, -0.448937, 0.095721, 0.057943, -0.138397, -0.093557, -0.109074, -0.092613, -0.148583, 0.09312, 0.105775, 0.093352, 0.078437, 0.073865, 0.070025, 0.073727, 0.070458, 0.072483, 0.079113, 0.077305, 0.033975, 0.101053, 0.103518, 0.100221, 0.100012, 0.107336, 0.243414, 0.031749, 0.104391, 0.103441, 0.103617, 0.102823, 0.110017]"
S1(=O)(=O)C2=C(NC3=C(C(=O)CCC3)[C@@H]2c2cc(C)c(F)cc2)CC1,"[1.110792, -0.601067, -0.592724, -0.266828, 0.222372, -0.350759, 0.241145, -0.213201, 0.451911, -0.497856, -0.255744, -0.10422, -0.204076, 0.019441, 0.054277, -0.176318, 0.046299, -0.355563, 0.226816, -0.160006, -0.228597, -0.121108, -0.174678, -0.2841, 0.322873, 0.110373, 0.112276, 0.080867, 0.077767, 0.102273, 0.105149, 0.081912, 0.117195, 0.117281, 0.118861, 0.125198, 0.133159, 0.102308, 0.113914, 0.113339, 0.139466, 0.139583]"
O=C(O)C1=CN(Cc2ccccc2)C=C(C(=O)O)C1c1ccccc1,"[-0.520097, 0.64416, -0.558191, -0.174252, -0.019293, -0.023823, -0.084055, 0.067145, -0.145837, -0.078245, -0.093098, -0.075327, -0.143776, 0.01631, -0.169052, 0.640857, -0.595078, -0.526335, -0.01035, 0.079317, -0.137261, -0.091129, -0.105677, -0.094683, -0.141258, 0.405083, 0.110594, 0.105411, 0.098865, 0.103956, 0.105924, 0.104973, 0.104978, 0.108979, 0.11571, 0.419776, 0.085521, 0.075742, 0.090798, 0.09822, 0.099114, 0.105382]"
OC(c1ccccc1)c1ncnn1CN1CCCC1,"[-0.542712, 0.160788, 0.038594, -0.137553, -0.090769, -0.105883, -0.086759, -0.139946, 0.210205, -0.464069, 0.153278, -0.361413, 0.084721, 0.036152, -0.21303, -0.032255, -0.147135, -0.143291, -0.029987, 0.327697, 0.087317, 0.084386, 0.10431, 0.104338, 0.101778, 0.109874, 0.119382, 0.086987, 0.086136, 0.067531, 0.080576, 0.078641, 0.072986, 0.07824, 0.075079, 0.07955, 0.066256]"
Cc1sc(C(=O)Nc2nnn[nH]2)c(OC(C)C)c1Br,"[-0.358172, 0.068621, 0.075799, -0.287177, 0.606579, -0.492867, -0.465778, 0.453798, -0.336392, -0.076166, -0.102326, -0.230815, 0.200611, -0.274034, 0.30793, -0.399787, -0.406872, -0.084569, -0.056969, 0.132991, 0.133583, 0.13818, 0.336562, 0.356479, 0.03678, 0.117415, 0.124062, 0.122359, 0.116192, 0.117948, 0.126037]"
Cc1nc2ccc(C(=O)NC3CC(C)(C)NC(C)(C)C3)cc2nc1C,"[-0.401625, 0.245826, -0.376495, 0.157953, -0.14592, -0.112225, -0.024254, 0.533653, -0.558988, -0.450488, 0.197403, -0.259126, 0.352252, -0.410705, -0.422078, -0.520699, 0.351907, -0.407449, -0.41214, -0.269623, -0.168837, 0.16384, -0.374547, 0.247413, -0.40101, 0.131996, 0.133487, 0.133699, 0.121665, 0.115416, 0.281375, 0.060844, 0.091998, 0.100339, 0.111221, 0.108039, 0.109247, 0.113953, 0.117753, 0.107185, 0.248633, 0.107427, 0.108061, 0.109706, 0.11126, 0.115235, 0.119536, 0.097432, 0.081771, 0.129393, 0.133433, 0.133119, 0.132736]"
O=C1N(C)[C@@H]2O[C@]3(C)OO[C@@]24[C@H]([C@H](C)CC[C@@H]4[C@H]1C)CC3,"[-0.54444, 0.491515, -0.206337, -0.203332, 0.205942, -0.335984, 0.470219, -0.452515, -0.219663, -0.159655, 0.123876, -0.080695, 0.056831, -0.3655, -0.161157, -0.146105, -0.056556, -0.080958, -0.33799, -0.142422, -0.269425, 0.111404, 0.103252, 0.108766, 0.040993, 0.138375, 0.140014, 0.136479, 0.08364, 0.046344, 0.108673, 0.108539, 0.101223, 0.071936, 0.075891, 0.080166, 0.081357, 0.078847, 0.096449, 0.109586, 0.113471, 0.109301, 0.077025, 0.090265, 0.101822, 0.100534]"
O=C(OCC[N+](C)(C)C)C(O)(c1ccccc1)C1C2C=CC(C2)C1,"[-0.475251, 0.523739, -0.28698, 0.051771, -0.098449, 0.25598, -0.275173, -0.26662, -0.269631, 0.158393, -0.540748, 0.011212, -0.126819, -0.086036, -0.093637, -0.079042, -0.139147, -0.053702, 0.00327, -0.154646, -0.14951, 0.030137, -0.195145, -0.190081, 0.083145, 0.108467, 0.122204, 0.117952, 0.14497, 0.151816, 0.145357, 0.148896, 0.15148, 0.146339, 0.151988, 0.149036, 0.146443, 0.378727, 0.111184, 0.111864, 0.10855, 0.106248, 0.106224, 0.070145, 0.073181, 0.113005, 0.110808, 0.068461, 0.084934, 0.075286, 0.077436, 0.081969]"
CC(N)c1cn2c(C3CCCCC3)csc2n1,"[-0.374912, 0.213008, -0.70943, 0.118753, -0.210286, -0.016559, 0.142007, -0.0128, -0.149088, -0.123434, -0.126129, -0.123849, -0.151637, -0.302858, 0.052084, 0.21055, -0.480289, 0.108505, 0.107982, 0.116297, 0.048569, 0.28778, 0.281216, 0.136648, 0.073422, 0.078116, 0.074783, 0.068686, 0.069, 0.066049, 0.068636, 0.07021, 0.068243, 0.073755, 0.078742, 0.168229]"
CCN(c1ccccc1)c1oc(O)cc(=O)c1C(C)=O,"[-0.353995, 0.034442, -0.183593, 0.182175, -0.169676, -0.079103, -0.104672, -0.082982, -0.145387, 0.384823, -0.223934, 0.519937, -0.489519, -0.515587, 0.484274, -0.53394, -0.398027, 0.549104, -0.461338, -0.505389, 0.116636, 0.110118, 0.112809, 0.083678, 0.083219, 0.118086, 0.105871, 0.104863, 0.107003, 0.12585, 0.428935, 0.177183, 0.13513, 0.130176, 0.152831]"
NCC1OC(CO)C(O)C1N1CCN(c2ncccn2)CC1,"[-0.680139, 0.001691, 0.115321, -0.323582, 0.078661, 0.040499, -0.549502, 0.160198, -0.56428, 0.005181, -0.248857, -0.048384, -0.03043, -0.170835, 0.472732, -0.457619, 0.161273, -0.270207, 0.161592, -0.461862, -0.039677, -0.055602, 0.283383, 0.280693, 0.060758, 0.07573, 0.040224, 0.061992, 0.076593, 0.054438, 0.368792, 0.045946, 0.37724, 0.06262, 0.076644, 0.059341, 0.082987, 0.073123, 0.087059, 0.128023, 0.087548, 0.070603, 0.088602, 0.06933, 0.09216]"
COc1ccc(OC)c(CCn2cccc2CCN)c1,"[-0.130154, -0.220831, 0.235566, -0.232971, -0.215041, 0.174178, -0.201312, -0.134726, 0.028262, -0.177991, -0.030254, -0.017176, -0.120457, -0.2167, -0.284058, 0.120466, -0.204734, 0.081424, -0.698056, -0.253783, 0.106545, 0.092685, 0.092448, 0.120383, 0.116494, 0.094351, 0.107255, 0.094839, 0.092237, 0.093116, 0.088227, 0.079557, 0.112287, 0.120173, 0.125597, 0.081507, 0.099819, 0.031218, 0.05715, 0.283099, 0.279538, 0.129822]"
COc1nc2ccccc2nc1OCCCC1CCCNC1,"[-0.1346, -0.195724, 0.305917, -0.436732, 0.157257, -0.170878, -0.101419, -0.098725, -0.173576, 0.157203, -0.436013, 0.310869, -0.237982, 0.07244, -0.152748, -0.157557, -0.000148, -0.151193, -0.153119, 0.015686, -0.464497, -0.017912, 0.108016, 0.118898, 0.107687, 0.123414, 0.113317, 0.113331, 0.125217, 0.071071, 0.059319, 0.083547, 0.085334, 0.070307, 0.074269, 0.049439, 0.071694, 0.076451, 0.068357, 0.073103, 0.045231, 0.063972, 0.239685, 0.06262, 0.059171]"
Brc1c2c([nH]cc2/C=C2/N(C)C(N)=NC2=O)ccc1,"[-0.120267, 0.08101, -0.079469, 0.174251, -0.289638, 0.015382, -0.028019, -0.140655, -0.004348, -0.168258, -0.203753, 0.554909, -0.659081, -0.649258, 0.526636, -0.510478, -0.198334, -0.087228, -0.177981, 0.335343, 0.128055, 0.098152, 0.11221, 0.103282, 0.116451, 0.355251, 0.361012, 0.126846, 0.108463, 0.119515]"
Nc1ccc(-c2nc3cc(N)ccc3s2)c(O)c1,"[-0.659342, 0.3566, -0.275714, -0.053974, -0.1457, 0.210125, -0.417468, 0.206396, -0.313964, 0.307542, -0.692843, -0.239795, -0.110662, -0.060759, -0.046652, 0.332785, -0.476126, -0.406216, 0.335608, 0.334464, 0.124292, 0.108791, 0.135778, 0.329453, 0.332526, 0.12033, 0.11535, 0.404617, 0.144557]"
Cc1nc(NC2=NCN(C(C)C)CN2)nc2ccccc12,"[-0.412532, 0.358565, -0.497853, 0.544144, -0.452942, 0.532572, -0.563064, 0.139466, -0.306964, 0.21323, -0.390083, -0.388033, 0.133385, -0.46382, -0.495179, 0.253744, -0.183085, -0.058985, -0.117929, -0.099997, -0.110052, 0.136537, 0.138891, 0.139155, 0.323742, 0.04047, 0.067658, 0.016617, 0.1122, 0.114796, 0.104318, 0.115866, 0.115607, 0.107134, 0.035718, 0.0787, 0.27414, 0.123609, 0.106732, 0.108649, 0.104872]"
CC(C)(C)N=C(N)NCc1cccc2ccccc12,"[-0.402062, 0.411807, -0.414322, -0.40985, -0.579758, 0.570692, -0.721886, -0.45672, -0.009829, 0.035251, -0.162863, -0.09623, -0.154878, 0.071125, -0.153969, -0.099227, -0.099209, -0.131338, 0.027589, 0.109938, 0.112516, 0.104011, 0.115327, 0.115451, 0.102022, 0.111251, 0.105926, 0.111739, 0.327627, 0.315404, 0.269155, 0.066282, 0.085784, 0.108349, 0.104351, 0.107127, 0.107782, 0.102109, 0.100707, 0.092819]"
CN1CCOC1(C)c1ccc(Br)cc1,"[-0.212755, -0.229029, -0.05701, 0.062315, -0.334446, 0.378542, -0.441013, -0.00275, -0.10079, -0.147685, 0.114602, -0.15665, -0.144243, -0.112646, 0.102754, 0.100292, 0.078271, 0.061688, 0.071542, 0.070183, 0.050104, 0.134435, 0.127185, 0.123358, 0.110861, 0.123594, 0.122955, 0.106337]"
C=CC[C@@H]1Oc2cc3c(=O)c(C(=O)O)c[nH]c3nc2N2CCC[C@@H]12,"[-0.33929, -0.015674, -0.192116, 0.14693, -0.260849, 0.118832, -0.143488, -0.167452, 0.41215, -0.523959, -0.30048, 0.673779, -0.610001, -0.528562, 0.12438, -0.273848, 0.336847, -0.492529, 0.255411, -0.147792, -0.006295, -0.135745, -0.16766, 0.071537, 0.129919, 0.134357, 0.08923, 0.108734, 0.099168, 0.055514, 0.143175, 0.421588, 0.12217, 0.324715, 0.070037, 0.068704, 0.088636, 0.080116, 0.088462, 0.081662, 0.05969]"
O=C(N)c1c(C(=O)N)cn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1,"[-0.583974, 0.626236, -0.718421, -0.146566, -0.153526, 0.60911, -0.592229, -0.693764, -0.069061, -0.024566, 0.203174, -0.33662, 0.11298, 0.043223, -0.536441, 0.125037, -0.551294, 0.101418, -0.527339, -0.093924, 0.349754, 0.360136, 0.351519, 0.325006, 0.122702, 0.080813, 0.064967, 0.064385, 0.083025, 0.374185, 0.056316, 0.390839, 0.078958, 0.363442, 0.140502]"
Clc1cc2c(cc1)NC(C)(C)C(O)C2N1C(=O)CCC1,"[-0.160199, 0.12501, -0.184242, -0.049404, 0.202887, -0.192609, -0.1467, -0.453357, 0.302291, -0.415178, -0.403911, 0.128273, -0.534881, 0.027238, -0.225224, 0.524774, -0.561477, -0.261159, -0.128143, -0.016679, 0.123631, 0.121969, 0.124406, 0.293634, 0.122153, 0.117974, 0.120959, 0.113596, 0.127754, 0.117273, 0.04271, 0.368004, 0.083558, 0.120349, 0.120246, 0.084921, 0.086276, 0.067976, 0.065305]"
NC1=NC(=O)C2=NCN(C3CC(F)C(CO)O3)C2=N1,"[-0.619141, 0.643706, -0.655467, 0.54891, -0.526093, 0.060006, -0.260127, 0.072784, -0.193129, 0.312498, -0.306899, 0.210722, -0.224732, 0.08322, 0.056089, -0.537645, -0.340329, 0.345432, -0.572323, 0.357143, 0.358786, 0.113767, 0.116777, 0.053943, 0.126116, 0.137245, 0.053469, 0.070842, 0.061493, 0.079726, 0.373208]"
COc1ccc(N2C(=O)c3cccnc3C2O)cc1,"[-0.129891, -0.219772, 0.250581, -0.207274, -0.168148, 0.1747, -0.265739, 0.486287, -0.507649, -0.124822, -0.02758, -0.147264, 0.10251, -0.343524, 0.141037, 0.277194, -0.533618, -0.148652, -0.229673, 0.094643, 0.108283, 0.095476, 0.13289, 0.122188, 0.126446, 0.127002, 0.096165, 0.081242, 0.391297, 0.125686, 0.119979]"
Clc1cc2c(cc1)NC(=O)C1(C(=O)OCC)C2(C(C)C)C1,"[-0.144425, 0.136385, -0.184981, -0.005423, 0.188479, -0.181276, -0.147517, -0.417736, 0.561245, -0.543323, -0.17311, 0.582978, -0.518413, -0.284368, 0.122328, -0.364549, 0.084339, 0.085828, -0.366008, -0.362543, -0.272912, 0.118975, 0.12981, 0.129486, 0.331734, 0.069801, 0.067139, 0.115127, 0.117602, 0.116766, 0.055218, 0.112138, 0.105593, 0.112904, 0.111562, 0.110809, 0.112604, 0.141999, 0.145735]"
O=C(NN=Cc1nc2c(n1CC)cccc2)c1ccc(OC)cc1,"[-0.507105, 0.515884, -0.278415, -0.092555, -0.041132, 0.25533, -0.492448, 0.150464, 0.088827, -0.067056, 0.027674, -0.352606, -0.185785, -0.100117, -0.119286, -0.156078, -0.092496, -0.079489, -0.212754, 0.272768, -0.209961, -0.131241, -0.236483, -0.089956, 0.282218, 0.114591, 0.07516, 0.07564, 0.109036, 0.109339, 0.118934, 0.116203, 0.106219, 0.104381, 0.121288, 0.119562, 0.136227, 0.111946, 0.096656, 0.098029, 0.124182, 0.114405]"
CC1Oc2ccc(-c3cn(N)c(N)n3)cc2NC1=O,"[-0.383474, 0.135047, -0.249529, 0.153118, -0.193069, -0.129289, 0.048381, 0.1177, -0.202775, 0.11536, -0.553002, 0.411899, -0.728287, -0.518397, -0.229983, 0.123259, -0.394148, 0.512211, -0.543144, 0.126527, 0.123407, 0.127071, 0.070371, 0.131389, 0.107293, 0.135924, 0.297482, 0.290401, 0.322974, 0.323668, 0.125928, 0.325689]"
N=C(N)[C@@]1([C@H]2C=CC=CC2)CC2=C[C@@H](F)C=C[C@H]2C1,"[-0.746316, 0.498239, -0.696896, 0.033863, -0.010726, -0.120281, -0.113426, -0.128004, -0.092619, -0.141308, -0.211684, 0.102274, -0.290117, 0.292474, -0.232339, -0.21754, -0.119368, 0.007173, -0.207417, 0.298251, 0.332979, 0.317465, 0.056741, 0.092259, 0.102287, 0.101242, 0.091087, 0.083467, 0.08599, 0.092327, 0.102138, 0.130404, 0.033809, 0.122569, 0.108147, 0.071093, 0.087287, 0.084478]"
NC(c1nnc(C2CC3C=CC2C3)o1)C1CCCCC1,"[-0.693741, 0.099733, 0.301554, -0.316393, -0.311661, 0.352988, -0.08861, -0.174264, 0.031085, -0.150497, -0.155679, 0.00858, -0.194281, -0.237735, -0.008472, -0.16363, -0.11653, -0.118222, -0.114685, -0.155919, 0.287854, 0.29442, 0.077899, 0.096553, 0.08902, 0.08584, 0.070506, 0.112853, 0.112916, 0.077858, 0.083633, 0.08778, 0.057686, 0.0696, 0.076195, 0.067904, 0.059363, 0.062911, 0.059664, 0.066905, 0.063906, 0.070424, 0.074689]"
CC(=O)Oc1ccccc1C=CNC(=O)OC(C)(C)C,"[-0.500223, 0.696215, -0.541372, -0.312314, 0.208304, -0.197643, -0.086593, -0.111705, -0.13334, 0.025512, -0.241476, 0.081277, -0.421601, 0.723482, -0.604202, -0.356067, 0.457854, -0.439977, -0.423878, -0.44063, 0.164915, 0.163112, 0.154128, 0.134652, 0.106612, 0.107049, 0.107519, 0.115571, 0.104121, 0.330191, 0.127801, 0.124151, 0.128921, 0.123129, 0.122615, 0.122826, 0.127992, 0.129688, 0.123381]"
O=C(O)C1=C[C@H](C2CC2)c2nc(N3CCC(=NO)C3)c(F)cc2C1=O,"[-0.563888, 0.683802, -0.547483, -0.196184, -0.021765, -0.057147, -0.014669, -0.233565, -0.238737, 0.224688, -0.42464, 0.234168, -0.104908, -0.013997, -0.21091, 0.219292, -0.232581, -0.386563, -0.085545, 0.151683, -0.137851, -0.160478, -0.142077, 0.426124, -0.479843, 0.434445, 0.119447, 0.102039, 0.087112, 0.115216, 0.11057, 0.111673, 0.114915, 0.077816, 0.079297, 0.114398, 0.111822, 0.38393, 0.101189, 0.100394, 0.148811]"
O=NN(Cc1ccc(Cl)cc1)[C@@H](C(=O)O)c1ccccc1,"[-0.318335, 0.080691, 0.023824, -0.102894, 0.069679, -0.113266, -0.145642, 0.154015, -0.143818, -0.151553, -0.120086, -0.086808, 0.640116, -0.553192, -0.51896, 0.063168, -0.11541, -0.091259, -0.099031, -0.095221, -0.150793, 0.107437, 0.105664, 0.106765, 0.130308, 0.129054, 0.115669, 0.116658, 0.426819, 0.109679, 0.107134, 0.105798, 0.105493, 0.108296]"
O=C(O)c1cnc(Cc2ccco2)n1C1CCCCC1,"[-0.524882, 0.616355, -0.537782, -0.127027, -0.022505, -0.435899, 0.314903, -0.282527, 0.23166, -0.256591, -0.201267, 0.009188, -0.156859, -0.045951, 0.126235, -0.192433, -0.114117, -0.12649, -0.11233, -0.190469, 0.411112, 0.120445, 0.126801, 0.144049, 0.151973, 0.141965, 0.12023, 0.073037, 0.071577, 0.090092, 0.069375, 0.068187, 0.067909, 0.069581, 0.071635, 0.0681, 0.084068, 0.078652]"
CCOC(=O)C1(O)c2ccccc2NC(=O)N1C,"[-0.364222, 0.122614, -0.253382, 0.505077, -0.511605, 0.296286, -0.556689, -0.126177, -0.088887, -0.129726, -0.071575, -0.201848, 0.231757, -0.44728, 0.643957, -0.603244, -0.264301, -0.205468, 0.116502, 0.117849, 0.118341, 0.072561, 0.070743, 0.398515, 0.112082, 0.106899, 0.109233, 0.123583, 0.331525, 0.12495, 0.113366, 0.108567]"
O=C1N[C@]2(C[C@H]3CC[C@@H]2C[C@@H]3C(=O)O)Oc2ccccc21,"[-0.580577, 0.561513, -0.512153, 0.407664, -0.280418, 0.030391, -0.159677, -0.141443, -0.073501, -0.15759, -0.145034, 0.674015, -0.562686, -0.562458, -0.297017, 0.266945, -0.219177, -0.05013, -0.137759, -0.059055, -0.174178, 0.320502, 0.106262, 0.107382, 0.065833, 0.082377, 0.07695, 0.072437, 0.087006, 0.084679, 0.085107, 0.089051, 0.10308, 0.422487, 0.136061, 0.108879, 0.110573, 0.113661]"
CN(C)CCn1c(=O)c2ccccc2n1-c1ccccc1,"[-0.224302, -0.129115, -0.23017, -0.054837, -0.070145, -0.124599, 0.45162, -0.522753, -0.135958, -0.066614, -0.129051, -0.057738, -0.183082, 0.142372, -0.089474, 0.156509, -0.173259, -0.077397, -0.111566, -0.080494, -0.174645, 0.094589, 0.097895, 0.077179, 0.099512, 0.077124, 0.0982, 0.080611, 0.052946, 0.097751, 0.078644, 0.121074, 0.110176, 0.11154, 0.121488, 0.121574, 0.109638, 0.105692, 0.105548, 0.123517]"
CC1(C)CN(C(=O)Nc2ccc(Cl)cc2)C=N1,"[-0.407053, 0.340413, -0.407406, -0.105839, -0.201829, 0.624075, -0.578686, -0.440934, 0.250502, -0.188405, -0.145633, 0.135798, -0.153204, -0.138835, -0.182579, 0.212, -0.457151, 0.118547, 0.12335, 0.120707, 0.119024, 0.120344, 0.124068, 0.088298, 0.090443, 0.29951, 0.126941, 0.128587, 0.128606, 0.138603, 0.117736]"
N[C@H](C(=O)N1CCc2ccccc21)[C@]12C[C@H]3C[C@H](C[C@](O)(C3)C1)C2,"[-0.670817, 0.035697, 0.451701, -0.552092, -0.180462, -0.007522, -0.181823, 0.033824, -0.142616, -0.127529, -0.090434, -0.187656, 0.139692, 0.125401, -0.21643, 0.056293, -0.194656, 0.058043, -0.264316, 0.361364, -0.606426, -0.265035, -0.251794, -0.223114, 0.288926, 0.279138, 0.062748, 0.084765, 0.080814, 0.098734, 0.100193, 0.111698, 0.104048, 0.106543, 0.113141, 0.083213, 0.084471, 0.048886, 0.074415, 0.072233, 0.048017, 0.082351, 0.088615, 0.377408, 0.089831, 0.08172, 0.094641, 0.091214, 0.076094, 0.076849]"
O=C(c1cc(F)cc2c1OCCCC2)C1CCCO1,"[-0.445368, 0.408546, -0.108487, -0.237075, 0.28492, -0.167855, -0.261431, 0.024688, 0.160068, -0.230262, 0.069937, -0.170364, -0.112735, -0.155166, 0.085776, -0.173804, -0.154734, 0.070725, -0.314474, 0.148099, 0.143947, 0.061312, 0.071767, 0.082047, 0.080406, 0.076625, 0.072711, 0.092913, 0.085523, 0.078541, 0.08741, 0.079371, 0.080159, 0.080904, 0.062122, 0.043236]"
Clc1cc2n3ncc(NC(=O)OC(C)(C)C)c3n[n+]([O-])c2cc1,"[-0.094356, 0.190146, -0.225397, 0.160342, 0.076151, -0.268373, -0.066688, 0.094532, -0.427217, 0.727856, -0.556337, -0.373006, 0.455746, -0.423209, -0.44244, -0.441043, 0.116027, -0.309709, 0.457683, -0.44151, -0.007132, -0.080952, -0.15591, 0.154188, 0.143489, 0.330327, 0.123789, 0.121752, 0.122281, 0.125899, 0.124457, 0.129225, 0.125477, 0.128864, 0.123733, 0.141833, 0.139479]"
CNc1cc(NS(=O)(=O)N(C)C)ccc1Cl,"[-0.174911, -0.335557, 0.19742, -0.328354, 0.283006, -0.553955, 1.229064, -0.566949, -0.54564, -0.245331, -0.203352, -0.212869, -0.234959, -0.120657, 0.014319, -0.127648, 0.08462, 0.090347, 0.105066, 0.282727, 0.133039, 0.341628, 0.095182, 0.11848, 0.100001, 0.116436, 0.114899, 0.094921, 0.127402, 0.121623]"
CCOC(=O)C(C)(CC(=O)c1ccc(O)cc1)C(F)(F)F,"[-0.373867, 0.127065, -0.282627, 0.582747, -0.517083, -0.090784, -0.365131, -0.286005, 0.44994, -0.454672, -0.094985, -0.047664, -0.256644, 0.355267, -0.49246, -0.228107, -0.076211, 0.746906, -0.233581, -0.256016, -0.259182, 0.11895, 0.121611, 0.120008, 0.067646, 0.075475, 0.131995, 0.122493, 0.136389, 0.13534, 0.119575, 0.113192, 0.132658, 0.405627, 0.13857, 0.113563]"
CCOC(=O)n1c(=O)[nH]c2ccc(Br)cc12,"[-0.375682, 0.125361, -0.29536, 0.709354, -0.538829, -0.281891, 0.654723, -0.549707, -0.438942, 0.159671, -0.167737, -0.145059, 0.107504, -0.137474, -0.220845, 0.124391, 0.12439, 0.11937, 0.117708, 0.070526, 0.076006, 0.361608, 0.135118, 0.126302, 0.139494]"
OC1CNC2CCc3ccc(Br)cc3C12,"[-0.562962, 0.224896, -0.044924, -0.470393, 0.135984, -0.180433, -0.162649, 0.062752, -0.1341, -0.151162, 0.112683, -0.149862, -0.205489, 0.055157, -0.1417, 0.371053, 0.03497, 0.061787, 0.071368, 0.252966, 0.046524, 0.081246, 0.07774, 0.086911, 0.08407, 0.114687, 0.122025, 0.118406, 0.088447]"
Brc1nn(C/C=C/CBr)c(=O)[nH]c1=O,"[-0.057963, 0.049269, -0.16782, -0.011671, -0.036095, -0.125358, -0.077087, -0.070481, -0.192812, 0.605484, -0.547874, -0.449348, 0.528617, -0.493219, 0.105529, 0.11127, 0.117805, 0.107716, 0.120377, 0.124457, 0.359204]"
CC1C(c2ccccc2Cl)c2ccccc2C(CN)N1C,"[-0.385034, 0.141478, -0.083455, 0.036479, -0.134146, -0.106181, -0.088333, -0.160446, 0.1019, -0.107032, 0.032723, -0.145625, -0.109436, -0.104941, -0.145735, 0.006943, 0.062828, 0.019708, -0.677845, -0.214837, -0.22332, 0.110421, 0.115456, 0.114536, 0.022948, 0.079333, 0.107838, 0.104703, 0.109412, 0.119596, 0.106707, 0.101455, 0.10134, 0.101995, 0.048117, 0.040151, 0.070226, 0.271812, 0.280349, 0.099454, 0.100526, 0.077929]"
NCCC1CN(c2cnn(CCn3cccn3)c(=O)c2)CCO1,"[-0.702355, 0.079278, -0.22141, 0.194133, -0.108509, -0.096871, 0.202345, -0.071745, -0.199587, 0.032985, -0.080374, -0.06293, 0.140567, -0.059287, -0.246015, -0.013957, -0.344551, 0.471036, -0.581469, -0.386913, -0.075357, 0.042565, -0.319964, 0.282021, 0.287572, 0.02764, 0.060876, 0.089638, 0.092646, 0.037011, 0.082154, 0.095024, 0.108122, 0.104095, 0.103171, 0.097463, 0.095675, 0.132836, 0.136081, 0.114217, 0.146244, 0.079999, 0.095788, 0.057771, 0.082339]"
Cl/C=C(/c1c(=O)[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2)c1)C,"[-0.099497, -0.147013, 0.138423, -0.196302, 0.554847, -0.532492, -0.479409, 0.635834, -0.576325, -0.192629, 0.305212, -0.317764, 0.097006, 0.040474, -0.538207, 0.218488, -0.5702, -0.284473, 0.047579, -0.368799, 0.131325, 0.346341, 0.058433, 0.061236, 0.071491, 0.061798, 0.377408, 0.045999, 0.376389, 0.131914, 0.121377, 0.109764, 0.114415, 0.12548, 0.131876]"
N#Cc1cccc2[nH]c(C(F)(F)F)c(CC(=O)O)c(=O)c12,"[-0.435392, 0.281813, 0.059206, -0.11518, -0.053112, -0.166644, 0.221233, -0.274785, 0.006679, 0.736118, -0.225419, -0.236374, -0.234022, -0.062944, -0.311669, 0.710064, -0.564054, -0.549707, 0.369633, -0.466975, -0.120982, 0.134341, 0.125941, 0.135592, 0.32161, 0.152809, 0.137408, 0.424812]"
Cc1ccccc1OCC(=O)NS(=O)(=O)c1ccccc1,"[-0.364243, 0.050583, -0.138034, -0.127128, -0.077211, -0.222244, 0.178781, -0.231268, -0.077944, 0.572047, -0.530246, -0.573223, 1.196238, -0.570462, -0.545454, -0.121133, -0.075104, -0.097545, -0.052734, -0.097686, -0.046134, 0.119908, 0.117866, 0.125254, 0.111678, 0.105064, 0.107634, 0.122136, 0.107841, 0.124948, 0.315619, 0.121804, 0.117282, 0.108869, 0.119045, 0.125197]"
O=C1OC(/C=C\C(OC(=O)C)CCCC)C(O)C(OC)C1,"[-0.556143, 0.649134, -0.304481, 0.15958, -0.12693, -0.182806, 0.218666, -0.33509, 0.689639, -0.535246, -0.502241, -0.212565, -0.121056, -0.07289, -0.329966, 0.110461, -0.530793, 0.13674, -0.276002, -0.127846, -0.360401, 0.063975, 0.12247, 0.115243, 0.052734, 0.159861, 0.160474, 0.148678, 0.092578, 0.093485, 0.068096, 0.067632, 0.062783, 0.065985, 0.096517, 0.094679, 0.097866, 0.04971, 0.379164, 0.057257, 0.086862, 0.085466, 0.104962, 0.138292, 0.145463]"
COc1cc2c(c(OC)c1O)C(C1CC1(C)C)NCC2,"[-0.119207, -0.21619, 0.138344, -0.324118, 0.083227, -0.142432, 0.114995, -0.171782, -0.123075, 0.073086, -0.46916, 0.137533, -0.114654, -0.304534, 0.220711, -0.377189, -0.377805, -0.458511, 0.025712, -0.187574, 0.097532, 0.107079, 0.097327, 0.1159, 0.097646, 0.09852, 0.086735, 0.390481, 0.052759, 0.074126, 0.109728, 0.107756, 0.108188, 0.10118, 0.105732, 0.103051, 0.107023, 0.109993, 0.239133, 0.062143, 0.057784, 0.0839, 0.078907]"
S1C(c2ccc(OC)cc2)=NCC1CSc1nc(=O)cc[nH]1,"[-0.169428, 0.211663, -0.002682, -0.088282, -0.240305, 0.271657, -0.213144, -0.129644, -0.214362, -0.087966, -0.370104, -0.004774, 0.021061, -0.155864, -0.096082, 0.365902, -0.49972, 0.59114, -0.553465, -0.339293, 0.127122, -0.306393, 0.108453, 0.124608, 0.097548, 0.096883, 0.108478, 0.136069, 0.115527, 0.085708, 0.087112, 0.077139, 0.123895, 0.121964, 0.155628, 0.117372, 0.326579]"
CC1=NN(C(=O)CN2CCCCC2[N+](=O)[O-])C(c2ccccc2O)C1,"[-0.401606, 0.314023, -0.321372, -0.067123, 0.469363, -0.522943, -0.161579, -0.194935, -0.018966, -0.148633, -0.114039, -0.188892, 0.096785, 0.56124, -0.376102, -0.408075, 0.112953, -0.085563, -0.095714, -0.136164, -0.056383, -0.250367, 0.278406, -0.467515, -0.259127, 0.135227, 0.133235, 0.133766, 0.112872, 0.0963, 0.070841, 0.04729, 0.080652, 0.077655, 0.059895, 0.068456, 0.092665, 0.094983, 0.096121, 0.074611, 0.110054, 0.104237, 0.104962, 0.124418, 0.393616, 0.111411, 0.119063]"
COC(=O)c1sccc1N(C(C)=O)c1ccccc1,"[-0.117369, -0.253857, 0.584496, -0.50973, -0.257183, 0.11419, -0.147113, -0.190672, 0.205923, -0.245624, 0.611568, -0.485781, -0.523541, 0.187463, -0.175554, -0.081908, -0.107878, -0.081079, -0.169129, 0.097934, 0.104526, 0.110531, 0.159238, 0.139147, 0.140199, 0.169679, 0.153293, 0.124404, 0.108768, 0.103832, 0.108437, 0.122791]"
COC(=O)c1nn(CC(F)F)cc1Br,"[-0.126705, -0.2514, 0.58223, -0.507403, -0.01319, -0.294657, 0.207861, -0.19465, 0.432819, -0.22539, -0.214984, -0.127627, -0.01796, -0.061837, 0.106662, 0.114289, 0.107755, 0.140274, 0.13425, 0.054324, 0.155339]"
N#CC12C=CC(C3C=CC13)n1c(=O)n(-c3ccccc3)c(=O)n12,"[-0.401613, 0.265359, 0.199911, -0.178229, -0.135374, 0.095021, -0.035111, -0.132484, -0.1234, -0.069655, -0.182271, 0.567741, -0.501522, -0.277147, 0.207971, -0.16915, -0.080808, -0.102935, -0.077192, -0.170074, 0.564425, -0.491259, -0.208773, 0.143987, 0.1397, 0.102877, 0.087779, 0.136384, 0.137346, 0.101426, 0.125025, 0.111399, 0.107353, 0.108541, 0.134753]"
CSc1ccccc1C(=O)c1ccccc1CN1CCN(C)CC1,"[-0.343741, -0.103148, 0.043898, -0.12216, -0.086307, -0.081882, -0.109219, -0.057222, 0.412823, -0.426813, -0.08891, -0.107423, -0.095453, -0.076645, -0.136762, 0.082611, -0.082002, -0.179017, -0.057356, -0.048542, -0.185241, -0.222279, -0.045004, -0.052799, 0.135097, 0.145706, 0.128799, 0.111123, 0.110552, 0.109894, 0.113201, 0.100826, 0.107224, 0.104624, 0.112047, 0.07836, 0.064311, 0.051636, 0.055506, 0.07343, 0.062464, 0.090902, 0.093019, 0.07109, 0.074243, 0.051041, 0.048807, 0.074691]"
NCC1c2c(Cl)cc(Cl)cc2CN1c1cccnc1,"[-0.694352, 0.037004, 0.077376, -0.072728, 0.129233, -0.080583, -0.236978, 0.17473, -0.127184, -0.214187, 0.084777, -0.065222, -0.239389, 0.132919, -0.140603, -0.129872, 0.070544, -0.337453, 0.020058, 0.268802, 0.285063, 0.039838, 0.072877, 0.064486, 0.146337, 0.136982, 0.087196, 0.095639, 0.119807, 0.116361, 0.082457, 0.096066]"
CCC(C)N1C(Cl)=Nc2ccccc2S1(=O)=O,"[-0.315176, -0.146487, 0.201916, -0.399758, -0.329435, 0.434661, -0.072675, -0.519733, 0.273929, -0.154305, -0.055443, -0.102664, -0.063247, -0.205445, 1.15735, -0.551667, -0.553004, 0.109417, 0.102365, 0.10388, 0.088067, 0.074752, 0.065741, 0.130546, 0.112418, 0.128085, 0.131722, 0.115107, 0.118545, 0.120539]"
C[C@H](S)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3,"[-0.346952, -0.019175, -0.243594, 0.535157, -0.556099, -0.433202, 0.064717, -0.167296, -0.152684, 0.029105, -0.15535, -0.112862, -0.148514, 0.036226, 0.078348, -0.179281, 0.467266, -0.53838, 0.001997, 0.643284, -0.562012, -0.524196, -0.191757, 0.119242, 0.122536, 0.113368, 0.10401, 0.146564, 0.300024, 0.098705, 0.089234, 0.098256, 0.092503, 0.092389, 0.111553, 0.106376, 0.116594, 0.1092, 0.425115, 0.115168, 0.114417]"
O=C(N1C2Cc3c(cc(O)cc3)C(c3ccccc3)(C2)CC1)C,"[-0.599479, 0.564444, -0.214165, 0.141038, -0.220538, 0.030546, 0.029113, -0.2692, 0.324852, -0.505956, -0.267593, -0.122004, 0.085613, 0.059003, -0.155773, -0.09504, -0.114023, -0.095898, -0.138707, -0.229091, -0.191842, -0.013209, -0.472236, 0.050074, 0.091335, 0.089269, 0.12738, 0.396183, 0.121583, 0.10776, 0.106649, 0.102581, 0.102643, 0.104179, 0.102567, 0.103557, 0.095686, 0.090808, 0.0936, 0.090785, 0.060621, 0.143617, 0.147061, 0.142206]"
CNC(c1cccs1)c1c(OC)cccc1OC,"[-0.176593, -0.398185, 0.122219, 0.001436, -0.172415, -0.119911, -0.223599, 0.03965, -0.181525, 0.237985, -0.17471, -0.130843, -0.282133, -0.043544, -0.28127, 0.233994, -0.201289, -0.125105, 0.092095, 0.089898, 0.06943, 0.242634, 0.069193, 0.115956, 0.116077, 0.143051, 0.108443, 0.094169, 0.096138, 0.117342, 0.106254, 0.117121, 0.107262, 0.096026, 0.094753]"
O=C1c2ccccc2NC2(Cc3ccccc3C2)N1CC(F)(F)F,"[-0.53367, 0.491533, -0.170873, -0.061753, -0.156455, -0.052245, -0.224687, 0.252284, -0.447246, 0.372866, -0.288476, 0.063766, -0.148926, -0.108438, -0.104902, -0.149982, 0.062679, -0.275639, -0.242266, -0.220476, 0.759122, -0.234595, -0.250745, -0.259927, 0.113495, 0.108102, 0.106938, 0.12223, 0.301397, 0.116735, 0.118277, 0.110112, 0.104632, 0.103469, 0.113773, 0.11934, 0.113768, 0.138097, 0.138685]"
O=C(O)c1ncoc1COc1cccc2ccccc12,"[-0.524377, 0.643248, -0.515933, -0.088536, -0.382981, 0.241703, -0.1542, 0.190284, -0.014745, -0.226948, 0.210856, -0.248818, -0.065985, -0.184127, 0.083812, -0.146347, -0.097685, -0.104791, -0.120821, -0.032155, 0.415873, 0.133927, 0.117235, 0.100473, 0.122776, 0.110795, 0.110405, 0.110553, 0.105065, 0.106382, 0.105063]"
Cc1ccc(NC[C@H](O)CN=C(N)N)c(Br)c1,"[-0.368574, 0.139601, -0.142449, -0.189947, 0.181546, -0.387132, -0.059338, 0.204102, -0.576978, -0.008922, -0.605966, 0.620715, -0.723587, -0.734109, 0.010652, -0.131097, -0.202019, 0.117404, 0.113495, 0.115667, 0.105233, 0.105905, 0.26323, 0.071085, 0.096137, 0.023948, 0.368681, 0.070308, 0.063181, 0.339606, 0.336527, 0.33402, 0.327553, 0.121521]"
COc1cc(C2(CCN)CC2)cc(OC)c1OC,"[-0.124652, -0.200522, 0.176905, -0.294475, 0.095191, 0.121062, -0.196783, 0.080006, -0.706074, -0.263412, -0.26085, -0.293769, 0.177223, -0.201645, -0.127243, -0.00467, -0.21758, -0.139825, 0.096364, 0.099588, 0.084577, 0.129392, 0.081149, 0.081005, 0.028514, 0.05861, 0.277939, 0.28526, 0.11466, 0.112731, 0.110844, 0.112651, 0.126448, 0.100003, 0.088849, 0.09505, 0.095404, 0.094982, 0.107091]"
O=C1c2c(O)cccc2C(=CN(C)C)c2c1c(O)ccc2,"[-0.489473, 0.434597, -0.240084, 0.34253, -0.492416, -0.251298, -0.053318, -0.195419, 0.096792, -0.128419, -0.006797, 0.024344, -0.219772, -0.239344, 0.098792, -0.20868, 0.336909, -0.478366, -0.29167, -0.032562, -0.212191, 0.377377, 0.129026, 0.106176, 0.106639, 0.093451, 0.111891, 0.094654, 0.114652, 0.099788, 0.11452, 0.116002, 0.404641, 0.12686, 0.104252, 0.105916]"
S(C1=C(C#N)C(c2c(OCC)cccc2)CC(=O)N1)CC,"[-0.110244, 0.181549, -0.132785, 0.276803, -0.450625, 0.025755, -0.045581, 0.224211, -0.265063, 0.121629, -0.375987, -0.223754, -0.073228, -0.129166, -0.124496, -0.293832, 0.609404, -0.539752, -0.39734, -0.07331, -0.326301, 0.085874, 0.06842, 0.049656, 0.119374, 0.120205, 0.111005, 0.121836, 0.10655, 0.104557, 0.103675, 0.129299, 0.140161, 0.323218, 0.096601, 0.105166, 0.114275, 0.110876, 0.111361]"
CC1(C)CC(=O)C(CCC(=O)c2ccccc2)C(C)(C)N1,"[-0.422902, 0.362764, -0.411307, -0.325588, 0.491552, -0.50086, -0.170328, -0.115305, -0.259768, 0.457936, -0.46489, -0.051747, -0.089436, -0.099467, -0.073564, -0.100441, -0.107539, 0.327318, -0.423163, -0.405156, -0.521736, 0.113979, 0.115753, 0.115142, 0.11149, 0.114412, 0.115516, 0.127544, 0.122624, 0.091837, 0.076696, 0.079875, 0.104397, 0.119679, 0.110065, 0.109121, 0.106476, 0.108442, 0.106897, 0.112769, 0.117389, 0.116158, 0.118701, 0.115355, 0.116952, 0.256355]"
CC#CC1NCCc2ccc(OC(F)(F)F)c(O)c21,"[-0.28428, -0.046765, -0.227597, 0.201097, -0.467295, 0.024343, -0.189242, 0.07693, -0.166884, -0.212461, 0.142287, -0.381191, 0.974824, -0.255073, -0.257147, -0.256432, 0.186717, -0.462471, -0.10512, 0.13395, 0.13424, 0.132541, 0.077684, 0.262055, 0.076188, 0.037222, 0.089023, 0.098206, 0.122477, 0.132139, 0.410035]"
Cc1nsc(C)c1C(C#N)C(=O)c1ccccc1,"[-0.399062, 0.282322, -0.4157, 0.151667, 0.07351, -0.360102, -0.125985, -0.116709, 0.3138, -0.443507, 0.413842, -0.434537, -0.046011, -0.092461, -0.093455, -0.0578, -0.096467, -0.079778, 0.149305, 0.13252, 0.141713, 0.141241, 0.138278, 0.141503, 0.137157, 0.090944, 0.114544, 0.107842, 0.114894, 0.11649]"
O=CC(n1c2c(nc1)c(N)ncc2)CC(C=O)CO,"[-0.412403, 0.32684, 0.049081, -0.081331, 0.136477, -0.017276, -0.409336, 0.116555, 0.405479, -0.660057, -0.482402, 0.108961, -0.306064, -0.198806, -0.098842, 0.363922, -0.410173, 0.097072, -0.564125, 0.055019, 0.097769, 0.116778, 0.347427, 0.341777, 0.08187, 0.128087, 0.093283, 0.105937, 0.10653, 0.060304, 0.051986, 0.058481, 0.391181]"
CCn1ncnc1C1CC(=O)NCc2nc3sccn3c21,"[-0.352767, 0.004447, 0.086864, -0.344725, 0.140494, -0.449697, 0.231963, -0.043147, -0.273163, 0.574352, -0.604377, -0.422687, -0.003286, 0.100949, -0.466547, 0.208061, 0.072945, -0.217086, -0.016801, -0.028927, -0.008093, 0.122114, 0.111625, 0.125693, 0.1022, 0.080965, 0.123029, 0.091147, 0.132913, 0.130465, 0.311474, 0.108841, 0.066376, 0.174328, 0.130055]"
O=C(Nc1cccnc1-n1cc(Cl)cn1)C1Oc2ccccc2O1,"[-0.500164, 0.48464, -0.396858, 0.12485, -0.123139, -0.138735, 0.092969, -0.360649, 0.206505, 0.133253, -0.123335, 0.039536, -0.078287, -0.049058, -0.26636, 0.232984, -0.258836, 0.156312, -0.193554, -0.113947, -0.110555, -0.191483, 0.16, -0.247456, 0.295527, 0.132001, 0.128816, 0.096952, 0.152074, 0.143976, 0.07922, 0.136901, 0.10853, 0.108853, 0.138519]"
CCOC(=O)C(C)(O)c1cc(SC)ccc1O,"[-0.367549, 0.127612, -0.288221, 0.526618, -0.519152, 0.263753, -0.435662, -0.547086, -0.081633, -0.138998, 0.036073, -0.127638, -0.34704, -0.101184, -0.248804, 0.296655, -0.469767, 0.11567, 0.117941, 0.115745, 0.067297, 0.0686, 0.135695, 0.121498, 0.133004, 0.388527, 0.115338, 0.126213, 0.131508, 0.146277, 0.111281, 0.129896, 0.397534]"
Clc1ccc(-c2oc(N3CCOCC3)c(C)c(=O)c2)cc1,"[-0.133523, 0.160507, -0.155221, -0.089778, 0.002001, 0.257715, -0.202602, 0.299716, -0.194963, -0.067072, 0.047696, -0.30515, 0.043852, -0.064286, -0.169227, -0.325946, 0.430128, -0.536624, -0.365006, -0.0925, -0.157684, 0.130739, 0.115437, 0.072848, 0.09329, 0.053914, 0.079224, 0.079889, 0.054506, 0.072984, 0.098137, 0.123517, 0.113804, 0.11601, 0.158169, 0.120609, 0.134893]"
CCOC(=O)c1cc(C)c(C(=O)OCC)nc1C,"[-0.363872, 0.117339, -0.270184, 0.584055, -0.544552, -0.158427, -0.095496, 0.100447, -0.371738, 0.064408, 0.567379, -0.519368, -0.279987, 0.124821, -0.365705, -0.380005, 0.32078, -0.41077, 0.117029, 0.116295, 0.116815, 0.07033, 0.07013, 0.126607, 0.122705, 0.128467, 0.129509, 0.071651, 0.070854, 0.116681, 0.117093, 0.115564, 0.132109, 0.131202, 0.127835]"
[O-][n+]1onc(C(=O)N2CC(=O)N3C(c4c(cccc4)CC3)C2)c1C#N,"[-0.305619, 0.41408, -0.006857, -0.162743, 0.051055, 0.463404, -0.493358, -0.135097, -0.158474, 0.498249, -0.554808, -0.194564, 0.082566, -0.002107, 0.070721, -0.152937, -0.096822, -0.100894, -0.137781, -0.19131, -0.012665, -0.087915, -0.027876, 0.276569, -0.352678, 0.117529, 0.118674, 0.070865, 0.110833, 0.10735, 0.108401, 0.107549, 0.105733, 0.100076, 0.071197, 0.091099, 0.10509, 0.103466]"
Brc1ccc(C(NC(=O)C=C)NC(=O)C=C)cc1,"[-0.137487, 0.111232, -0.132365, -0.112116, 0.013005, 0.264319, -0.484688, 0.600243, -0.579034, -0.184478, -0.240767, -0.474196, 0.568985, -0.546723, -0.206595, -0.215283, -0.111243, -0.13543, 0.126728, 0.111911, 0.06609, 0.315103, 0.13444, 0.137402, 0.143412, 0.304569, 0.128757, 0.141005, 0.142625, 0.120754, 0.129825]"
S(P(=O)(c1ccccc1)c1ccccc1)CC(=O)N,"[-0.230293, 0.8229, -0.681544, -0.150858, -0.063385, -0.095619, -0.072925, -0.087357, -0.076327, -0.155844, -0.079643, -0.087654, -0.075769, -0.092454, -0.066916, -0.24968, 0.654837, -0.588883, -0.709106, 0.119406, 0.110456, 0.108623, 0.107752, 0.102375, 0.10232, 0.108233, 0.107893, 0.109244, 0.119304, 0.140943, 0.137118, 0.350938, 0.361919]"
Cc1oc2c(c1C(=O)NCc1ccccc1F)C1=NCCN1C=N2,"[-0.418065, 0.30749, -0.193579, 0.352698, -0.185281, -0.20553, 0.548582, -0.564204, -0.401463, 0.005121, -0.044619, -0.114341, -0.124822, -0.069614, -0.238796, 0.247842, -0.160804, 0.322009, -0.464233, 0.011099, -0.054473, -0.087457, 0.20804, -0.469251, 0.148132, 0.143032, 0.144523, 0.257508, 0.082721, 0.093524, 0.116631, 0.106843, 0.106296, 0.137394, 0.079092, 0.080082, 0.092161, 0.09207, 0.113643]"
Cc1cccnc1C1(O)CCC2CN(Cc3cccnc3)CC12,"[-0.367197, 0.082482, -0.102371, -0.156384, 0.082419, -0.376795, 0.101489, 0.290354, -0.577974, -0.1958, -0.147861, -0.00503, -0.064037, -0.224546, -0.074519, 0.040642, -0.08041, -0.145763, 0.081598, -0.379177, 0.033508, -0.05168, -0.10481, 0.12719, 0.126392, 0.121644, 0.118532, 0.124512, 0.086593, 0.355726, 0.082096, 0.096263, 0.073958, 0.065701, 0.051106, 0.066085, 0.073289, 0.064397, 0.085603, 0.112424, 0.125719, 0.086826, 0.091585, 0.066259, 0.077488, 0.062473]"
C1=CC(c2ccccc2)N=C(Nc2nc3ccccc3o2)N1,"[0.041866, -0.26241, 0.169947, 0.056015, -0.152899, -0.092774, -0.10836, -0.097588, -0.133558, -0.539011, 0.519783, -0.463625, 0.555762, -0.536675, 0.145093, -0.159088, -0.113322, -0.101805, -0.198388, 0.171783, -0.252419, -0.38681, 0.107628, 0.123341, 0.059586, 0.105334, 0.102427, 0.101064, 0.10462, 0.101886, 0.34917, 0.126114, 0.107732, 0.10549, 0.138866, 0.305225]"
N[C@@H](Cn1c(=O)ccn(CC(=O)O)c1=O)C(=O)O,"[-0.685872, 0.045723, -0.040743, -0.236208, 0.543437, -0.524076, -0.354791, 0.106333, -0.122928, -0.180059, 0.678584, -0.556399, -0.541229, 0.585096, -0.544401, 0.608025, -0.548206, -0.553741, 0.294199, 0.295532, 0.092363, 0.122159, 0.097251, 0.168697, 0.129967, 0.152356, 0.145229, 0.441878, 0.381824]"
ClCCNC1=CC(=O)c2c(cccc2O)C1=O,"[-0.189011, -0.065997, 0.005018, -0.326251, 0.15423, -0.364257, 0.447133, -0.469299, -0.165805, -0.033833, -0.120801, -0.047046, -0.226828, 0.328865, -0.461831, 0.383342, -0.435186, 0.111975, 0.107446, 0.084311, 0.09292, 0.293125, 0.139702, 0.11521, 0.112388, 0.133696, 0.396783]"
Cc1ncn2cc(-c3ccc(Cl)cc3Cl)[nH]c(=O)c12,"[-0.383094, 0.250792, -0.450475, 0.088988, 0.073134, -0.177292, 0.163543, -0.042473, -0.081066, -0.163287, 0.17826, -0.116245, -0.216901, 0.14247, -0.10541, -0.384162, 0.524725, -0.559892, -0.138741, 0.132987, 0.129914, 0.129677, 0.123933, 0.14362, 0.125504, 0.137813, 0.151076, 0.322604]"
CC(C)N(C)C1COCC2CN(Cc3ccsc3)CC12,"[-0.391701, 0.210175, -0.384203, -0.234613, -0.227532, 0.057577, 0.012399, -0.292281, 0.038336, -0.042409, -0.051387, -0.206709, -0.062102, 0.081107, -0.176331, -0.194013, 0.082715, -0.246811, -0.069679, -0.07404, 0.110202, 0.105434, 0.112208, 0.014581, 0.113207, 0.11197, 0.10412, 0.095697, 0.077574, 0.098211, 0.050767, 0.068329, 0.047224, 0.067084, 0.044379, 0.062017, 0.064509, 0.058139, 0.076766, 0.058438, 0.127073, 0.14959, 0.15474, 0.070178, 0.060207, 0.068857]"
CC(C)(CO)n1c(C(F)(F)F)nc2cccnc12,"[-0.421016, 0.300641, -0.425216, 0.036952, -0.530793, -0.113314, 0.094702, 0.735768, -0.23551, -0.229817, -0.239457, -0.406382, 0.109822, -0.086869, -0.167762, 0.09885, -0.363346, 0.231987, 0.125671, 0.124027, 0.132345, 0.121421, 0.14035, 0.125976, 0.057145, 0.060704, 0.378245, 0.131616, 0.123788, 0.089472]"
Ic1c(C2N(SC)C(=O)C2OC)cccc1,"[-0.064335, 0.019134, 0.022482, 0.022301, -0.243034, 0.060131, -0.380738, 0.460443, -0.475161, 0.022218, -0.222624, -0.130227, -0.12896, -0.090801, -0.075753, -0.125103, 0.083032, 0.162974, 0.13313, 0.133471, 0.080356, 0.090325, 0.08816, 0.106189, 0.113262, 0.11234, 0.111118, 0.115669]"
CC1CC(Sc2c(Cl)cccc2Cl)C(=O)O1,"[-0.406348, 0.262442, -0.217987, -0.115761, -0.071241, -0.069803, 0.13879, -0.100599, -0.168181, -0.033853, -0.162816, 0.141455, -0.098676, 0.600382, -0.52131, -0.301533, 0.123579, 0.12273, 0.114951, 0.051588, 0.108875, 0.102437, 0.11168, 0.135527, 0.120195, 0.133474]"
Cc1csc(NS(=O)(=O)c2cc(C(N)=O)n(C)c2)n1,"[-0.383661, 0.298749, -0.334313, 0.005842, 0.349151, -0.546308, 1.195225, -0.557222, -0.552029, -0.219571, -0.173918, -0.030162, 0.572601, -0.699088, -0.565972, 0.101635, -0.228842, -0.030012, -0.487413, 0.126247, 0.12907, 0.124234, 0.167146, 0.362377, 0.149937, 0.364291, 0.338587, 0.125738, 0.130377, 0.125589, 0.141714]"
S=C(n1nnc2c1cccc2)NCC1OCCC1,"[-0.460332, 0.349717, -0.000551, -0.083752, -0.21494, 0.100041, 0.101306, -0.156286, -0.069686, -0.099345, -0.127689, -0.304106, -0.051539, 0.183674, -0.331176, 0.076062, -0.156717, -0.189428, 0.11667, 0.116177, 0.113271, 0.131331, 0.295158, 0.09122, 0.089763, 0.044515, 0.045628, 0.053943, 0.086477, 0.0784, 0.086457, 0.085739]"
CN1CCCN(C2=Cn3cccc3Sc3ccc(Cl)cc32)CC1,"[-0.220253, -0.182671, -0.021859, -0.165577, -0.027712, -0.142113, 0.114358, -0.194227, 0.04287, -0.091829, -0.199555, -0.236902, 0.058385, -0.092332, 0.0282, -0.10059, -0.147913, 0.159276, -0.136092, -0.183253, 0.035419, -0.052684, -0.060292, 0.070055, 0.094297, 0.100927, 0.057106, 0.023549, 0.078733, 0.085841, 0.070187, 0.070809, 0.105676, 0.11883, 0.127438, 0.135424, 0.1195, 0.130888, 0.134355, 0.080699, 0.069248, 0.080498, 0.063288]"
CC(C)(C)OC(=O)N1CCC2(CC1)NCC(=O)N2,"[-0.438362, 0.455715, -0.423026, -0.437598, -0.360586, 0.666222, -0.602278, -0.247759, -0.00119, -0.252886, 0.39033, -0.255196, -3.6e-05, -0.476973, -0.119724, 0.567852, -0.595685, -0.499546, 0.1281, 0.121485, 0.122408, 0.120853, 0.120459, 0.120118, 0.128369, 0.120938, 0.126947, 0.065828, 0.081757, 0.105945, 0.10907, 0.111052, 0.099381, 0.059478, 0.09014, 0.256213, 0.096457, 0.114328, 0.331402]"
CCOC(=O)C(C)(C)Sc1nnc2n1CCN2c1ccccc1,"[-0.366517, 0.120354, -0.26252, 0.553718, -0.52712, 0.116793, -0.380667, -0.385934, -0.128296, 0.186678, -0.274215, -0.326783, 0.348801, -0.125806, -0.013524, -0.028708, -0.18301, 0.190346, -0.206726, -0.078278, -0.13384, -0.06941, -0.192844, 0.118282, 0.116781, 0.117794, 0.069475, 0.06966, 0.125949, 0.116071, 0.13126, 0.126271, 0.119896, 0.122757, 0.099352, 0.097136, 0.095074, 0.092224, 0.115722, 0.106866, 0.104709, 0.108855, 0.113375]"
NCCCC1(CCCN)CCc2cccc(O)c2C1,"[-0.706263, 0.074111, -0.169793, -0.180554, 0.148676, -0.178133, -0.151315, 0.075086, -0.686455, -0.173566, -0.154702, 0.081723, -0.206986, -0.083936, -0.240756, 0.271132, -0.491624, -0.080589, -0.20656, 0.282867, 0.27646, 0.056243, 0.055964, 0.070342, 0.06939, 0.07102, 0.072951, 0.069255, 0.071717, 0.072034, 0.073674, 0.050319, 0.026756, 0.27775, 0.267251, 0.07792, 0.076571, 0.081042, 0.086678, 0.10156, 0.101249, 0.127303, 0.378913, 0.086482, 0.078793]"
O=C(Nc1nc(-c2ccco2)n[nH]1)c1coc(Br)c1,"[-0.486815, 0.567752, -0.452911, 0.487727, -0.502472, 0.252526, 0.133552, -0.20676, -0.203625, 0.035101, -0.131923, -0.32448, -0.226951, -0.126642, 0.036875, -0.128947, 0.195451, -0.046417, -0.237078, 0.317432, 0.149719, 0.145164, 0.118008, 0.328762, 0.130697, 0.176254]"
Cc1cccc(NC(=O)Cn2ncc3c(c2=O)N(C)C(=O)CS3)c1,"[-0.376102, 0.179494, -0.192215, -0.075094, -0.216408, 0.254817, -0.428516, 0.559129, -0.50277, -0.204791, 0.057305, -0.235751, 0.004347, -0.056503, 0.017486, 0.395413, -0.517302, -0.077296, -0.213484, 0.522138, -0.513538, -0.290309, 0.001969, -0.282959, 0.119416, 0.119545, 0.117092, 0.108599, 0.106339, 0.128493, 0.318916, 0.133115, 0.131107, 0.118272, 0.119427, 0.116314, 0.117865, 0.149608, 0.164753, 0.122078]"
CCC1COC(c2cccn2Cc2ccccc2F)=N1,"[-0.331176, -0.124627, 0.143957, 0.006406, -0.274866, 0.371964, -0.011712, -0.188859, -0.205771, -0.06989, 0.038161, -0.059898, -0.049862, -0.114126, -0.119217, -0.062765, -0.231682, 0.254496, -0.152306, -0.52836, 0.104359, 0.101077, 0.098475, 0.074439, 0.078524, 0.054038, 0.072739, 0.075868, 0.135146, 0.1309, 0.112437, 0.090927, 0.097944, 0.119148, 0.109227, 0.111868, 0.143017]"
[O-]N(C(=O)OC(C)(C)C)[C@@H]1C=C[C@H](n2c3ncnc(N)c3nc2)C1,"[-0.650559, -0.050529, 0.592435, -0.636367, -0.349754, 0.449744, -0.420311, -0.435199, -0.435329, 0.107563, -0.141141, -0.196669, 0.152301, -0.089454, 0.25617, -0.490775, 0.258043, -0.531783, 0.425753, -0.660137, -0.061786, -0.44056, 0.135786, -0.226719, 0.116211, 0.117473, 0.111954, 0.111659, 0.115325, 0.122141, 0.11532, 0.118189, 0.123634, 0.04576, 0.108706, 0.115892, 0.060545, 0.06689, 0.348948, 0.340479, 0.115384, 0.0829, 0.101865]"
O=c1[nH]c(=O)n(C2CC(F)C(CO)O2)cc1Cl,"[-0.529687, 0.542647, -0.468142, 0.640619, -0.582638, -0.185708, 0.305555, -0.312664, 0.208332, -0.219289, 0.082434, 0.056071, -0.53725, -0.327191, 0.038158, -0.093932, -0.082383, 0.350354, 0.063917, 0.1417, 0.130408, 0.058373, 0.068966, 0.065157, 0.079136, 0.376043, 0.131014]"
Nc1c(Br)cc(SCCO)c(Cl)c1Cl,"[-0.619788, 0.232934, -0.005552, -0.095304, -0.14428, -0.008589, -0.128796, -0.169591, 0.138932, -0.556276, 0.072177, -0.089436, -0.023523, -0.073594, 0.328649, 0.332411, 0.13093, 0.107375, 0.101131, 0.046721, 0.048994, 0.374476]"
COc1ccc2c(c1)nc(C(C)CN)n2C(C)(C)CO,"[-0.126866, -0.222505, 0.25258, -0.22705, -0.154361, 0.052997, 0.183223, -0.31514, -0.525634, 0.291775, -0.024926, -0.355361, 0.031071, -0.68224, -0.160889, 0.296197, -0.404015, -0.413656, 0.029323, -0.517303, 0.094215, 0.094291, 0.106278, 0.129052, 0.105782, 0.134038, 0.082596, 0.103908, 0.115178, 0.112359, 0.05752, 0.067807, 0.286067, 0.262803, 0.116639, 0.123137, 0.137754, 0.126617, 0.126286, 0.119477, 0.060682, 0.058663, 0.371631]"
Brc1cc2c(s1)C(c1ccco1)NC2,"[-0.064655, 0.000552, -0.208613, 0.043748, -0.084206, 0.073934, 0.095274, 0.161524, -0.247873, -0.200091, 0.014338, -0.163336, -0.450526, -0.007845, 0.149919, 0.075166, 0.152169, 0.142208, 0.118486, 0.253229, 0.066732, 0.079865]"
Clc1nc(Cl)cc(-c2ccc(OC)cc2)n1,"[-0.102948, 0.471206, -0.455421, 0.362354, -0.092943, -0.301547, 0.304695, -0.01874, -0.081763, -0.238835, 0.28081, -0.205172, -0.137869, -0.214393, -0.077818, -0.443621, 0.151989, 0.110839, 0.12367, 0.114694, 0.10053, 0.101086, 0.134802, 0.114395]"
Clc1c(C(=O)NN2NCc3c(cccc3)C2)cc([N+]([O-])=O)cc1,"[-0.079913, 0.148966, -0.083561, 0.526302, -0.516977, -0.38269, 0.059154, -0.384783, -0.038514, 0.037897, 0.046776, -0.147462, -0.106278, -0.104398, -0.148182, -0.106612, -0.10011, 0.049396, 0.581797, -0.383554, -0.388673, -0.08478, -0.136663, 0.283792, 0.256948, 0.095054, 0.067894, 0.113538, 0.105584, 0.106004, 0.111605, 0.078351, 0.096755, 0.142238, 0.140357, 0.144741]"
N#CNC(=Nc1ccccc1)SCc1ccc(C(=O)O)cc1,"[-0.50211, 0.454259, -0.36259, 0.360326, -0.4082, 0.23802, -0.187263, -0.078987, -0.12027, -0.07985, -0.194327, -0.120853, -0.168845, 0.105166, -0.136539, -0.103764, -0.086518, 0.645672, -0.525375, -0.544443, -0.078585, -0.131855, 0.338434, 0.12117, 0.103265, 0.104239, 0.108081, 0.12272, 0.111748, 0.139296, 0.116046, 0.113532, 0.415687, 0.124754, 0.107962]"
C[C@@H]1Cc2cc(O)c(O)cc2[C@H]2c3ccccc3CN[C@H]12,"[-0.357789, 0.040745, -0.193021, 0.053732, -0.299141, 0.184264, -0.510016, 0.200891, -0.481698, -0.255625, 0.026199, -0.085111, 0.036914, -0.148124, -0.10441, -0.116367, -0.148921, 0.030445, -0.016879, -0.453474, 0.10679, 0.103163, 0.102442, 0.102589, 0.052731, 0.081625, 0.08865, 0.126624, 0.41655, 0.393474, 0.126288, 0.077722, 0.100946, 0.101109, 0.102163, 0.104007, 0.067221, 0.064231, 0.236369, 0.042691]"
Cc1nc(C#N)c(CC(F)(F)F)c(C(F)(F)F)n1,"[-0.443919, 0.497461, -0.384239, 0.210169, 0.251973, -0.358237, 0.03201, -0.387422, 0.793898, -0.246511, -0.249269, -0.244211, 0.055942, 0.737543, -0.228764, -0.233883, -0.23844, -0.360464, 0.152021, 0.151469, 0.15907, 0.169077, 0.164727]"
CCN1CC(=O)N=C1NCCc1cccc(Cl)c1,"[-0.351622, 0.03429, -0.212658, -0.177097, 0.580353, -0.555841, -0.63568, 0.491717, -0.376655, 0.045766, -0.199234, 0.131449, -0.167993, -0.064506, -0.176362, 0.168747, -0.145445, -0.221339, 0.113489, 0.111121, 0.114512, 0.059733, 0.070807, 0.117264, 0.115035, 0.296965, 0.071499, 0.081536, 0.096836, 0.098377, 0.112211, 0.112102, 0.129633, 0.130993]"
CN1C[C@H](CSc2ccccc2)C=C2c3cccc4c3[C@@H](CN4)C[C@H]12,"[-0.226183, -0.198028, -0.067241, 0.011321, -0.158767, -0.155819, 0.071843, -0.132476, -0.085603, -0.102794, -0.091337, -0.130614, -0.174778, 0.00011, 0.037583, -0.193068, -0.089157, -0.231401, 0.193127, -0.078292, 0.009188, -0.00504, -0.418546, -0.207887, 0.093543, 0.096274, 0.100071, 0.077957, 0.069792, 0.066023, 0.060107, 0.118242, 0.092535, 0.112071, 0.106591, 0.104532, 0.107718, 0.114406, 0.101255, 0.099937, 0.099948, 0.116705, 0.06345, 0.062011, 0.061246, 0.274451, 0.083, 0.080399, 0.0616]"
COc1ccc(OC)c(Cn2oc(=O)c(C)c2C(=O)O)c1,"[-0.127999, -0.223315, 0.237069, -0.193289, -0.211717, 0.183395, -0.210146, -0.126957, 0.004, -0.093937, 0.031132, -0.202926, 0.509402, -0.505793, -0.006406, -0.33849, -0.059072, 0.65398, -0.52261, -0.512024, -0.268003, 0.095714, 0.107184, 0.092129, 0.130707, 0.119391, 0.093744, 0.107238, 0.093164, 0.092225, 0.113246, 0.132666, 0.130548, 0.130241, 0.430713, 0.114796]"
CC(O)(c1ccccc1)C(c1ccccc1)n1cccn1,"[-0.440534, 0.31777, -0.559603, -0.005159, -0.120915, -0.094663, -0.105139, -0.091903, -0.132274, -0.02268, 0.054898, -0.12519, -0.092981, -0.107946, -0.086532, -0.135111, 0.161998, -0.066835, -0.259705, -0.010199, -0.344727, 0.124774, 0.130309, 0.126608, 0.381376, 0.10372, 0.103691, 0.1037, 0.102847, 0.107751, 0.088429, 0.100187, 0.103114, 0.102828, 0.101644, 0.105792, 0.12477, 0.137824, 0.118066]"
Cc1cc(=O)n(CC(=O)Nc2ccccc2)c(-n2nc(C)cc2C)n1,"[-0.405831, 0.381728, -0.398769, 0.537205, -0.546082, -0.165958, -0.164921, 0.545858, -0.510377, -0.416926, 0.251737, -0.206972, -0.080673, -0.12954, -0.082109, -0.189601, 0.434264, -0.0066, -0.375855, 0.280805, -0.38625, -0.361656, 0.241744, -0.397803, -0.484342, 0.137316, 0.140568, 0.133604, 0.159327, 0.110094, 0.142505, 0.301475, 0.117163, 0.103519, 0.103134, 0.10632, 0.125639, 0.125329, 0.13183, 0.130409, 0.162336, 0.138996, 0.140005, 0.12736]"
CC(C)N=C(NC#N)NCCCNC[C@@H]1CCc2ccccc2O1,"[-0.384285, 0.265288, -0.381976, -0.486439, 0.48492, -0.41238, 0.454569, -0.523464, -0.453146, 0.032631, -0.195188, 0.010277, -0.423468, -0.053557, 0.18517, -0.196276, -0.143515, -0.029111, -0.133237, -0.143895, -0.084415, -0.221136, 0.225366, -0.270603, 0.116842, 0.099106, 0.112676, 0.029681, 0.10812, 0.107758, 0.108561, 0.335505, 0.270236, 0.076185, 0.064187, 0.083934, 0.079849, 0.074268, 0.056852, 0.204297, 0.053601, 0.071626, 0.052397, 0.092894, 0.090981, 0.096436, 0.064419, 0.095944, 0.100979, 0.101474, 0.12906]"
O=C(N(O)CC1=Cc2c(ccc(Oc3ccccc3)c2)OC1)NC,"[-0.591551, 0.582195, -0.077055, -0.438029, -0.098283, 0.034892, -0.190172, 0.006211, 0.213701, -0.197984, -0.177624, 0.225747, -0.259266, 0.272546, -0.233499, -0.070468, -0.145403, -0.071813, -0.224915, -0.232682, -0.238032, 0.042556, -0.39062, -0.147972, 0.368903, 0.090965, 0.106532, 0.1231, 0.131282, 0.131228, 0.117872, 0.107555, 0.103129, 0.103895, 0.132471, 0.140909, 0.084983, 0.058412, 0.303435, 0.093635, 0.115674, 0.09354]"
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1-c1ccco1,"[-0.53615, 0.563578, -0.475975, 0.640754, -0.593055, -0.192538, 0.303695, -0.276617, 0.203752, -0.561291, 0.090293, 0.048286, -0.553003, -0.334599, 0.069181, -0.22358, 0.204619, -0.239851, -0.200301, 0.020813, -0.163053, 0.349925, 0.06937, 0.133771, 0.11836, 0.048108, 0.387736, 0.05345, 0.077577, 0.06208, 0.382831, 0.113152, 0.153223, 0.14253, 0.112929]"
COCC(C)NC(=O)CS(=O)(=O)c1c(Cl)cccc1Cl,"[-0.138197, -0.242362, -0.001215, 0.183168, -0.396261, -0.450847, 0.613875, -0.56534, -0.438441, 1.14492, -0.571167, -0.57095, -0.210125, 0.155995, -0.08637, -0.162949, -0.030756, -0.156224, 0.169732, -0.078281, 0.102848, 0.082133, 0.081036, 0.060915, 0.058701, 0.057682, 0.119995, 0.117562, 0.119314, 0.31194, 0.163989, 0.156215, 0.136724, 0.122721, 0.14002]"
COC(=O)C(CN)Oc1ccccc1Br,"[-0.126568, -0.232684, 0.542872, -0.526624, 0.037986, 0.030198, -0.671865, -0.248987, 0.214358, -0.215813, -0.06525, -0.115303, -0.124112, 0.009228, -0.111541, 0.114126, 0.10837, 0.108817, 0.084117, 0.061262, 0.082115, 0.285799, 0.285998, 0.130985, 0.110245, 0.109117, 0.123155]"
Cc1ccc2c(c1)NC1(CN2CCO)CC(C)(C)NC(C)(C)C1,"[-0.36904, 0.147284, -0.20291, -0.187445, 0.075243, 0.160505, -0.277766, -0.455098, 0.265528, -0.110284, -0.160174, -0.084744, 0.094566, -0.556606, -0.28049, 0.357672, -0.417338, -0.40723, -0.522598, 0.355188, -0.412948, -0.408131, -0.27993, 0.110591, 0.11292, 0.111115, 0.103335, 0.107607, 0.119116, 0.259563, 0.067146, 0.080828, 0.077949, 0.075081, 0.066576, 0.047105, 0.379296, 0.088356, 0.099786, 0.115439, 0.1148, 0.108139, 0.109426, 0.107019, 0.110868, 0.249363, 0.1088, 0.108436, 0.109767, 0.119285, 0.110326, 0.11474, 0.087811, 0.096156]"
COc1c(Br)cc(C(=N)N)cc1Br,"[-0.127172, -0.23371, 0.16387, 0.027051, -0.078606, -0.151944, 0.007136, 0.50675, -0.760506, -0.67933, -0.157901, 0.029106, -0.079307, 0.090237, 0.089758, 0.115613, 0.129339, 0.311658, 0.340118, 0.324726, 0.133114]"
CCCC(C)(N)c1nc(-c2ccc(C#N)cc2)c[nH]1,"[-0.324524, -0.064988, -0.199245, 0.276559, -0.413442, -0.727469, 0.266894, -0.451206, 0.087049, 0.076066, -0.137121, -0.108096, 0.031513, 0.274036, -0.465465, -0.106524, -0.120663, -0.094821, -0.271069, 0.097968, 0.099379, 0.102033, 0.069391, 0.062937, 0.092362, 0.080672, 0.115066, 0.120597, 0.118942, 0.289039, 0.295102, 0.115573, 0.124322, 0.125474, 0.117483, 0.125993, 0.320182]"
O1c2c(cccc2)[C@@H](n2cccc2)C12CCN(C(=NO)N)CC2,"[-0.283708, 0.235271, -0.07691, -0.101038, -0.143904, -0.071283, -0.221222, 0.004573, 0.025491, -0.112166, -0.208544, -0.206477, -0.090507, 0.26653, -0.234666, 0.006138, -0.267134, 0.454018, -0.365812, -0.40059, -0.711505, -0.000177, -0.246016, 0.113063, 0.103076, 0.103137, 0.132159, 0.087563, 0.114728, 0.12489, 0.12452, 0.111976, 0.109009, 0.095019, 0.068775, 0.06389, 0.378911, 0.342652, 0.340063, 0.058774, 0.077928, 0.09904, 0.100466]"
O=c1c2c([nH]c3c(F)c(F)cc(F)c13)CCCC2,"[-0.52375, 0.397287, -0.153597, 0.219835, -0.319314, 0.151459, 0.042376, -0.116599, 0.22988, -0.123516, -0.365006, 0.329602, -0.131038, -0.237528, -0.195744, -0.110556, -0.129347, -0.128711, 0.319975, 0.179955, 0.099451, 0.099648, 0.073074, 0.07435, 0.07576, 0.072497, 0.087449, 0.082108]"
COc1cc(C)c(-c2ncc(F)c(NCCO)n2)c(C)c1,"[-0.132688, -0.216743, 0.276521, -0.304166, 0.164816, -0.36793, -0.163363, 0.40241, -0.424651, 0.01846, 0.090427, -0.129599, 0.298463, -0.352107, -0.033068, 0.083701, -0.552814, -0.482603, 0.171206, -0.372696, -0.325351, 0.095444, 0.108116, 0.096704, 0.129762, 0.12085, 0.117789, 0.120166, 0.121223, 0.298785, 0.087692, 0.072948, 0.044787, 0.074318, 0.380201, 0.121183, 0.122031, 0.121144, 0.118633]"
O=C(O)C1(N2CCCC2)CCN(Cc2ccccc2)CC1,"[-0.538457, 0.629403, -0.537566, 0.083339, -0.246538, -0.034648, -0.141577, -0.143175, -0.019591, -0.210103, -0.023863, -0.191852, -0.077322, 0.087226, -0.139809, -0.094615, -0.115365, -0.095866, -0.159184, -0.026239, -0.209433, 0.41889, 0.073809, 0.054191, 0.066888, 0.071948, 0.066512, 0.071785, 0.071379, 0.055083, 0.09664, 0.091899, 0.048711, 0.072439, 0.055778, 0.07935, 0.100705, 0.09953, 0.100988, 0.101037, 0.105274, 0.04265, 0.073527, 0.093539, 0.092685]"
ClC1C(=O)N(NC(=O)c2c(O)cccc2)C1c1c(O)cccc1,"[-0.135649, -0.06166, 0.458908, -0.449867, -0.074767, -0.332895, 0.534436, -0.499079, -0.179501, 0.316075, -0.488743, -0.254018, -0.044418, -0.140029, -0.067379, 0.044467, -0.06906, 0.283679, -0.490939, -0.262357, -0.068958, -0.137789, -0.112493, 0.132432, 0.284546, 0.412189, 0.132551, 0.110018, 0.110838, 0.117124, 0.091997, 0.400297, 0.126566, 0.101161, 0.104928, 0.107388]"
O=C(NCc1ccccc1)C(NC(=O)C)c1n[nH]cn1,"[-0.54061, 0.516511, -0.407414, -0.000384, 0.07245, -0.146122, -0.092815, -0.109527, -0.095263, -0.158385, -0.017666, -0.437989, 0.641901, -0.582229, -0.481065, 0.27564, -0.330463, -0.122421, 0.159857, -0.446212, 0.290862, 0.075334, 0.096122, 0.112944, 0.104935, 0.104119, 0.104358, 0.105359, 0.116732, 0.301242, 0.145835, 0.150553, 0.149954, 0.318992, 0.124865]"
O=c1n([C@@H]2O[C@](N=[N+]=[N-])(CO)[C@@H](OC)C2)cc(C)c(=O)[nH]1,"[-0.588429, 0.64651, -0.211424, 0.311937, -0.354604, 0.299445, -0.350602, 0.415606, -0.251084, 0.013111, -0.513017, 0.101163, -0.251372, -0.128911, -0.299196, 0.028663, -0.076489, -0.346042, 0.539888, -0.539927, -0.48841, 0.071236, 0.075222, 0.087539, 0.376116, 0.059058, 0.086553, 0.090842, 0.109563, 0.121158, 0.131272, 0.110769, 0.122342, 0.122621, 0.123658, 0.355234]"
N#CCCc1c(C(F)(F)F)nc(-c2ccccc2)[nH]c1=O,"[-0.482621, 0.342602, -0.163565, -0.138853, -0.087637, 0.037181, 0.749608, -0.244691, -0.234189, -0.242735, -0.423002, 0.405461, -0.020379, -0.101983, -0.085442, -0.081743, -0.087988, -0.120795, -0.388308, 0.533174, -0.541966, 0.129143, 0.134416, 0.114462, 0.098011, 0.118539, 0.113833, 0.11133, 0.11281, 0.114319, 0.331006]"
O=C1c2c(cc(C#N)cc2)[C@@H](N=C(NC#N)C)[C@H](O)C1(C)C,"[-0.462374, 0.416365, -0.069245, 0.062653, -0.142058, 0.065605, 0.30069, -0.471342, -0.109564, -0.071616, 0.070125, -0.487422, 0.483528, -0.388975, 0.46721, -0.57769, -0.450814, 0.158247, -0.535533, 0.050184, -0.373071, -0.381525, 0.135984, 0.133616, 0.123068, 0.079952, 0.351049, 0.160094, 0.148441, 0.156536, 0.048847, 0.384736, 0.128901, 0.115779, 0.123132, 0.117082, 0.119861, 0.119544]"
c1csc(C2(N3CCNCC3)CCCCC2)n1,"[0.026612, -0.226194, 0.050175, 0.140994, 0.170438, -0.253216, -0.046254, 2.1e-05, -0.448527, -0.005025, -0.056852, -0.194119, -0.107077, -0.124576, -0.118273, -0.201858, -0.337769, 0.114602, 0.164198, 0.061422, 0.079148, 0.05065, 0.049905, 0.245754, 0.076296, 0.063274, 0.062126, 0.037705, 0.08235, 0.085538, 0.063833, 0.070154, 0.067613, 0.066728, 0.070629, 0.053845, 0.080492, 0.085238]"
ClC1=C(N(CC)CC)C2(C(Cl)C1=O)OCCO2,"[-0.056561, -0.138404, 0.073365, -0.040104, 0.01468, -0.360558, 0.014086, -0.36536, 0.365374, -0.128078, -0.137036, 0.371745, -0.479587, -0.312302, 0.03437, 0.036487, -0.330625, 0.072234, 0.083316, 0.111219, 0.12152, 0.109142, 0.074322, 0.078509, 0.119262, 0.106925, 0.116993, 0.133037, 0.06881, 0.084643, 0.083397, 0.07518]"
C=CCS(=O)(=O)N1CCC(C(=O)O)(n2cc(C)cn2)CC1,"[-0.327832, 0.003696, -0.320189, 1.141654, -0.575303, -0.578852, -0.323995, -0.005608, -0.214759, 0.098487, 0.613352, -0.513642, -0.536269, 0.083355, -0.157066, 0.053836, -0.345855, -0.085586, -0.274559, -0.20844, 0.011463, 0.141143, 0.139112, 0.099234, 0.124737, 0.148462, 0.074786, 0.101313, 0.104926, 0.107465, 0.436533, 0.143177, 0.114625, 0.114709, 0.119153, 0.123637, 0.107826, 0.119608, 0.079414, 0.062251]"
CC1(C2CCCN(C(=O)Nc3cccc(C(F)F)c3)C2)OCCO1,"[-0.465154, 0.469, -0.115712, -0.145207, -0.141657, -0.013374, -0.265082, 0.626056, -0.586671, -0.452564, 0.268949, -0.208051, -0.075768, -0.159385, -0.027445, 0.428792, -0.230476, -0.237748, -0.237098, -0.027255, -0.349489, 0.044453, 0.045282, -0.359384, 0.137808, 0.131521, 0.133648, 0.0821, 0.075613, 0.077015, 0.088693, 0.080942, 0.081899, 0.064437, 0.319239, 0.12856, 0.115679, 0.114475, 0.04928, 0.136654, 0.07247, 0.062161, 0.066778, 0.063292, 0.062529, 0.070196]"
C=C1CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1,"[-0.385245, 0.117133, -0.063528, -0.243008, 0.666982, -0.592203, -0.351469, 0.44951, -0.420446, -0.436754, -0.437825, -0.035113, -0.029749, -0.245664, 0.669904, -0.592945, -0.353408, 0.4539, -0.426693, -0.434809, -0.437176, -0.059456, 0.14055, 0.139345, 0.080057, 0.104248, 0.120515, 0.120313, 0.121198, 0.1231, 0.128273, 0.125216, 0.121421, 0.128449, 0.124871, 0.08624, 0.072793, 0.070433, 0.084966, 0.122016, 0.122157, 0.122009, 0.127715, 0.124179, 0.122693, 0.127521, 0.125195, 0.120731, 0.080502, 0.101356]"
CCOC(=O)n1ccc(C(=O)Nc2ccccc2F)n1,"[-0.364456, 0.128485, -0.298807, 0.656576, -0.518995, 0.033086, -0.028113, -0.209742, 0.059592, 0.517326, -0.50859, -0.390403, 0.129873, -0.165607, -0.110159, -0.087174, -0.224402, 0.20147, -0.14529, -0.276138, 0.118612, 0.118664, 0.121193, 0.072033, 0.0753, 0.140963, 0.158889, 0.30025, 0.133176, 0.110902, 0.110386, 0.1411]"
CC(C)c1cc(OC2CC2)cnc1NS(C)(=O)=O,"[-0.359779, 0.10916, -0.362635, -0.046527, -0.188656, 0.177569, -0.283471, 0.162993, -0.279743, -0.265308, -0.011211, -0.376782, 0.336646, -0.569042, 1.303246, -0.534549, -0.59661, -0.621172, 0.109601, 0.109004, 0.10881, 0.049306, 0.108909, 0.109277, 0.111192, 0.134952, 0.067092, 0.120208, 0.126481, 0.116161, 0.131362, 0.102922, 0.323352, 0.184346, 0.201218, 0.191677]"
N#Cc1[nH]c(-c2ccc(F)cc2)nc1C(F)(F)F,"[-0.389562, 0.237253, 0.104933, -0.288532, 0.321683, -0.025226, -0.059034, -0.222966, 0.317411, -0.158662, -0.222519, -0.083685, -0.383047, -0.059558, 0.767467, -0.250611, -0.250268, -0.228519, 0.338679, 0.120298, 0.152208, 0.150077, 0.11218]"
Cc1cc(C)c(C(N)CS(=O)(=O)N(C)C)c(C)c1,"[-0.368957, 0.16864, -0.249395, 0.138744, -0.365816, -0.09853, 0.217925, -0.687229, -0.375107, 1.131158, -0.589398, -0.572945, -0.225308, -0.215506, -0.217307, 0.122677, -0.371901, -0.246557, 0.115967, 0.115122, 0.115584, 0.109822, 0.108919, 0.116899, 0.10474, 0.03397, 0.284804, 0.286525, 0.141778, 0.144016, 0.089705, 0.120082, 0.118645, 0.118905, 0.120381, 0.092124, 0.118714, 0.120601, 0.118904, 0.108605]"
NCc1cc(Cl)nc(I)c1,"[-0.667073, 0.029383, 0.172745, -0.268149, 0.324958, -0.12221, -0.383147, 0.23216, -0.090976, -0.218729, 0.288112, 0.287016, 0.087524, 0.055223, 0.145337, 0.127824]"
Clc1cc2c(n(O)c3n(C)nc(C)c3c2=O)cc1,"[-0.130374, 0.146693, -0.148663, -0.086393, 0.10536, 0.043858, -0.427182, 0.12765, 0.15969, -0.248361, -0.380997, 0.27027, -0.383726, -0.283145, 0.429426, -0.484955, -0.151996, -0.126823, 0.138359, 0.375561, 0.120896, 0.13226, 0.132285, 0.132398, 0.134053, 0.134946, 0.132011, 0.136899]"
COC(=O)[C@H]1C[C@H]2CC[C@H](N2)[C@H]1c1cccc(O)c1,"[-0.125867, -0.246705, 0.582436, -0.545458, -0.125496, -0.190945, 0.171652, -0.190632, -0.187528, 0.138582, -0.488002, -0.063822, 0.106689, -0.177727, -0.058021, -0.275003, 0.336034, -0.506873, -0.278238, 0.103814, 0.101862, 0.107595, 0.095549, 0.081612, 0.07489, 0.046005, 0.074317, 0.070551, 0.071305, 0.073854, 0.052807, 0.247809, 0.06999, 0.095952, 0.102708, 0.123562, 0.396735, 0.134006]"
N#Cc1cnn2ccn(CCCN3CCOCC3)c12,"[-0.487195, 0.302157, -0.180117, 0.000181, -0.327819, 0.152203, -0.135863, -0.110164, -0.008483, -0.021525, -0.182881, -0.03789, -0.20832, -0.071636, 0.051754, -0.311807, 0.045709, -0.077241, 0.154756, 0.137975, 0.161032, 0.146168, 0.094857, 0.096082, 0.096421, 0.091047, 0.045348, 0.067721, 0.074786, 0.057274, 0.071786, 0.049742, 0.067294, 0.043381, 0.085436, 0.067827]"
C=CCn1c(-c2cc(C)oc2C)cn2cc(C(N)=O)nc2c1=O,"[-0.323025, -0.041249, -0.024505, -0.137687, 0.159804, -0.128275, -0.312885, 0.278248, -0.40156, -0.211904, 0.241757, -0.403152, -0.175517, 0.088947, -0.101386, 0.020258, 0.58629, -0.69062, -0.59155, -0.390575, 0.124534, 0.420482, -0.508701, 0.132837, 0.138554, 0.101313, 0.09015, 0.106668, 0.151431, 0.133956, 0.127319, 0.138739, 0.129768, 0.133628, 0.144857, 0.143653, 0.15074, 0.361541, 0.337115]"
C=CC[C@H]1CC=C[C@@H](c2ccccc2)N1C(=O)CCc1cc(=O)[nH]o1,"[-0.345082, -0.017987, -0.198364, 0.139681, -0.169742, -0.095573, -0.169279, 0.108452, 0.043153, -0.133219, -0.100135, -0.105674, -0.100187, -0.135449, -0.241314, 0.517675, -0.548459, -0.246468, -0.181015, 0.31233, -0.434403, 0.541028, -0.563542, -0.300604, -0.126724, 0.135976, 0.131328, 0.090174, 0.089112, 0.091204, 0.051167, 0.092655, 0.098212, 0.100174, 0.116515, 0.076915, 0.114313, 0.103505, 0.10052, 0.103274, 0.093595, 0.093707, 0.12513, 0.118694, 0.119685, 0.18878, 0.316266]"
CN(CCO)CCN(C)c1cc(Br)cc2nonc12,"[-0.234193, -0.152479, -0.063892, 0.096161, -0.543745, -0.061019, -0.062567, -0.049924, -0.217375, 0.171661, -0.303982, 0.163163, -0.115648, -0.268975, 0.168697, -0.25072, 0.083483, -0.198962, 0.061519, 0.100234, 0.100531, 0.073053, 0.07541, 0.06756, 0.044086, 0.043603, 0.370652, 0.063127, 0.080166, 0.091307, 0.075961, 0.110158, 0.103156, 0.099934, 0.131281, 0.148579]"
CC(C)(C)n1ccnc1SC1CCN(CC(F)(F)F)C1=O,"[-0.420451, 0.354094, -0.414348, -0.411595, -0.046317, -0.111746, -0.040608, -0.427679, 0.198862, -0.086612, -0.097981, -0.165821, -0.027705, -0.125085, -0.229238, 0.762967, -0.255648, -0.242631, -0.255205, 0.476772, -0.531657, 0.120659, 0.11412, 0.127124, 0.130884, 0.120944, 0.121991, 0.12569, 0.122872, 0.110828, 0.125864, 0.117865, 0.122103, 0.097, 0.100425, 0.07317, 0.082502, 0.140328, 0.143265]"
O=C(c1c(Br)sc2c1CCCC2)N1CCOCC1,"[-0.551767, 0.490406, -0.142772, -0.028741, -0.039097, 0.031515, -0.008276, 0.023866, -0.149812, -0.119874, -0.119394, -0.144173, -0.167601, -0.07337, 0.040784, -0.29609, 0.036975, -0.063958, 0.086234, 0.090311, 0.072744, 0.0743, 0.076612, 0.076714, 0.092485, 0.086338, 0.09436, 0.081665, 0.043093, 0.081557, 0.057937, 0.082738, 0.080689, 0.103604]"
Cn1ncc2c(=O)sc(NC(=O)c3ccccc3)nc12,"[-0.242312, 0.147528, -0.310106, 0.021688, -0.241924, 0.407449, -0.431233, -0.077869, 0.389029, -0.418352, 0.554464, -0.478799, -0.054547, -0.099915, -0.08757, -0.085739, -0.086881, -0.116912, -0.46611, 0.267426, 0.130507, 0.125906, 0.128849, 0.134028, 0.325082, 0.116783, 0.112963, 0.111049, 0.111758, 0.113759]"
Cc1nnsc1S(=O)(=O)Cc1ccc(Cl)cc1,"[-0.402762, 0.270978, -0.138473, -0.141544, 0.214304, -0.288176, 1.123479, -0.554439, -0.578496, -0.356098, 0.095927, -0.121535, -0.147594, 0.157582, -0.131601, -0.153011, -0.115308, 0.151832, 0.134296, 0.145672, 0.170643, 0.157959, 0.113497, 0.135563, 0.133458, 0.123847]"
CCOC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1c1cccc(F)c1,"[-0.369301, 0.122614, -0.286664, 0.591602, -0.540659, -0.274485, 0.324057, -0.3961, -0.475182, 0.321415, -0.050248, -0.052215, -0.347832, 0.516142, -0.470613, -0.214068, 0.116618, 0.071167, -0.158594, -0.052394, -0.234737, 0.310793, -0.167585, -0.263539, 0.117779, 0.113051, 0.117558, 0.068057, 0.066732, 0.135035, 0.128433, 0.126971, 0.127582, 0.130239, 0.124915, 0.12937, 0.084778, 0.110498, 0.108599, 0.141385, 0.148826]"
O=C1N(O)[C@@]2(C(=NO)C13CCCCC3)C=CCCC2,"[-0.489433, 0.445305, -0.089256, -0.407431, 0.158341, 0.097331, -0.167171, -0.357842, -0.015019, -0.152845, -0.119618, -0.119395, -0.118514, -0.150373, -0.168654, -0.071537, -0.114656, -0.118342, -0.1837, 0.375431, 0.374228, 0.080592, 0.085841, 0.072014, 0.056353, 0.063124, 0.063763, 0.071672, 0.073217, 0.080588, 0.083896, 0.108625, 0.091946, 0.076221, 0.07658, 0.065798, 0.074202, 0.084598, 0.08412]"
COc1ccc(I)c2c1CNC(C)(C)C2,"[-0.131256, -0.202625, 0.211504, -0.233483, -0.106983, -0.020868, -0.121587, 0.066496, -0.064747, 0.009257, -0.480278, 0.343156, -0.419065, -0.403152, -0.234956, 0.097909, 0.110817, 0.098456, 0.121971, 0.116846, 0.073032, 0.051395, 0.249928, 0.110605, 0.11788, 0.112913, 0.111166, 0.116879, 0.110017, 0.089146, 0.099628]"
COC(OC)C(=O)NCc1ccc(Br)cc1,"[-0.125378, -0.265777, 0.216002, -0.265648, -0.130894, 0.482223, -0.556966, -0.402828, -0.021111, 0.066309, -0.119964, -0.137564, 0.115227, -0.141872, -0.136667, -0.117341, 0.105853, 0.082899, 0.09237, 0.035459, 0.077692, 0.090697, 0.106948, 0.30981, 0.0757, 0.080477, 0.117127, 0.125708, 0.12581, 0.115702]"
O=C(O)CC1(CC(=O)O)C2CC3CC(C2)CC1C3,"[-0.565997, 0.715412, -0.558617, -0.360319, 0.144795, -0.358943, 0.715587, -0.565832, -0.557089, -0.023498, -0.18307, 0.040134, -0.193187, 0.041482, -0.188123, -0.184305, -0.021579, -0.186971, 0.416259, 0.119001, 0.142877, 0.116728, 0.142582, 0.41529, 0.058798, 0.072541, 0.074504, 0.046495, 0.069843, 0.069674, 0.04697, 0.070872, 0.075711, 0.074376, 0.073621, 0.05865, 0.07515, 0.070177]"
S=C1N(NC(=O)c2ccccc2)C(CC(=O)NCC)C(=O)N1CC,"[-0.426567, 0.286776, -0.062207, -0.350362, 0.523442, -0.497681, -0.042583, -0.107179, -0.088508, -0.092085, -0.087714, -0.113857, -0.008885, -0.294155, 0.578505, -0.578734, -0.439052, 0.082292, -0.35861, 0.490115, -0.465446, -0.162486, 0.046279, -0.355138, 0.293968, 0.12097, 0.110369, 0.109241, 0.110822, 0.107706, 0.120056, 0.114735, 0.140184, 0.308713, 0.062668, 0.05608, 0.12018, 0.11358, 0.112605, 0.090521, 0.082673, 0.110351, 0.124182, 0.114238]"
CC1=NC2=NC(N3CCN(C)CC3)=NC(C3CC=CCC3)N2C(=O)C1,"[-0.428409, 0.440678, -0.475047, 0.524989, -0.527312, 0.474115, -0.173882, -0.042255, -0.05291, -0.188079, -0.231247, -0.045408, -0.036866, -0.553826, 0.253313, -0.038453, -0.140309, -0.12026, -0.132517, -0.108542, -0.14314, -0.297691, 0.571076, -0.530802, -0.369803, 0.148213, 0.142731, 0.144361, 0.06204, 0.088297, 0.085473, 0.063279, 0.072219, 0.101065, 0.096015, 0.058528, 0.069889, 0.085627, 0.070564, 0.054641, 0.065223, 0.084127, 0.083029, 0.088283, 0.086264, 0.073954, 0.07621, 0.078822, 0.06915, 0.16603, 0.158556]"
CC1CN(S(=O)(=O)NC(C)C(C)(C)c2ccccc2)CC(C)O1,"[-0.397626, 0.228069, -0.095501, -0.30895, 1.231051, -0.575834, -0.589648, -0.574014, 0.184279, -0.387956, 0.12594, -0.385272, -0.380704, 0.060679, -0.146782, -0.093487, -0.116863, -0.093944, -0.146318, -0.087055, 0.244027, -0.398993, -0.344896, 0.116615, 0.116647, 0.123202, 0.034579, 0.109982, 0.081893, 0.304022, 0.057524, 0.116505, 0.113847, 0.11896, 0.110756, 0.11312, 0.11096, 0.11057, 0.122916, 0.108511, 0.107174, 0.103199, 0.102261, 0.100188, 0.100805, 0.090994, 0.081151, 0.0299, 0.121151, 0.117397, 0.124967]"
CCC(C)C(=O)C(C#N)c1ccc(F)cc1Cl,"[-0.324258, -0.083483, -0.052612, -0.347939, 0.42414, -0.426279, -0.155042, 0.302603, -0.445987, -0.01039, -0.083702, -0.230148, 0.330732, -0.154289, -0.286605, 0.126052, -0.044844, 0.105893, 0.105094, 0.101591, 0.084782, 0.067761, 0.069959, 0.114089, 0.113419, 0.101771, 0.15175, 0.126853, 0.14994, 0.169149]"
CN1C(C(=O)Nc2ccccn2)=C(O)c2ccsc2S1(=O)=O,"[-0.199109, -0.188127, -0.061206, 0.537931, -0.493432, -0.430871, 0.396362, -0.245182, -0.021129, -0.18179, 0.106258, -0.37816, 0.148865, -0.484837, 0.024037, -0.148891, -0.153196, 0.187026, -0.261368, 1.14451, -0.571057, -0.562825, 0.126128, 0.118703, 0.128405, 0.307716, 0.13129, 0.11034, 0.119133, 0.086685, 0.39583, 0.136758, 0.175203]"
N#CCC(=O)c1c(F)ccc(Br)c1F,"[-0.458, 0.352968, -0.29249, 0.517701, -0.419748, -0.269692, 0.319896, -0.13362, -0.224746, -0.053626, -0.034653, -0.076497, 0.260236, -0.123232, 0.177154, 0.161754, 0.158606, 0.137987]"
c1ccc(Sc2nnc(-c3ncccn3)s2)cc1,"[-0.082434, -0.084856, -0.117533, 0.068377, -0.025509, 0.101509, -0.222288, -0.168613, 0.053934, 0.352885, -0.386211, 0.154279, -0.19137, 0.15185, -0.368469, 0.067535, -0.122681, -0.085551, 0.107734, 0.11297, 0.118666, 0.100001, 0.136475, 0.099894, 0.116621, 0.112782]"
COc1cc(OC)nc(-n2nc(O)n(-c3ccccc3Cl)c2=O)n1,"[-0.134978, -0.200454, 0.473782, -0.479247, 0.486269, -0.209154, -0.123877, -0.535023, 0.522313, -0.0911, -0.453768, 0.521222, -0.466804, -0.284267, 0.147054, -0.138493, -0.085049, -0.071532, -0.150277, 0.081675, -0.092054, 0.582973, -0.511715, -0.535468, 0.116428, 0.104399, 0.104669, 0.163331, 0.104898, 0.107736, 0.105385, 0.44041, 0.136136, 0.111779, 0.117236, 0.135565]"
Cc1ncc(C=Cc2nc(CC(=O)NCc3ccccc3)no2)s1,"[-0.40115, 0.279765, -0.377111, 0.01052, -0.017535, -0.046975, -0.219272, 0.410472, -0.496776, 0.371961, -0.331531, 0.5886, -0.571161, -0.43202, -0.013283, 0.070942, -0.149973, -0.091076, -0.10372, -0.093464, -0.146777, -0.286914, -0.093225, 0.003646, 0.145415, 0.151551, 0.145753, 0.124865, 0.128388, 0.144618, 0.148646, 0.15008, 0.307078, 0.078903, 0.069935, 0.109904, 0.103621, 0.106964, 0.107511, 0.112826]"
CCCn1c(=O)n(CN2CCCC(NC(C)=O)C2)c2ccccc12,"[-0.322279, -0.101395, -0.012164, -0.197614, 0.565857, -0.550379, -0.266514, 0.085812, -0.207021, -0.01999, -0.140105, -0.180298, 0.161799, -0.476299, 0.63521, -0.479026, -0.611286, -0.096461, 0.104773, -0.174825, -0.112337, -0.106295, -0.175883, 0.096607, 0.101488, 0.103738, 0.103607, 0.068153, 0.076465, 0.079263, 0.088954, 0.076126, 0.084764, 0.046353, 0.06834, 0.074279, 0.084077, 0.085772, 0.081355, 0.051711, 0.303988, 0.13489, 0.150824, 0.145306, 0.062425, 0.057647, 0.120753, 0.105834, 0.104835, 0.119163]"
N#CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1,"[-0.428556, 0.270874, -0.029313, 0.05023, 0.629129, -0.504509, -0.515514, -0.174225, 0.47763, -0.414066, 0.016366, -0.415647, 0.5907, -0.55382, -0.288503, 0.053063, -0.189575, -0.116326, -0.194617, 0.06005, 0.028756, -0.096261, -0.163717, 0.438381, 0.115868, 0.311311, 0.121216, 0.144586, 0.124288, 0.122195, 0.152325, 0.101029, 0.126097, 0.150552]"
C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@@]13CC(=O)O[C@@](CO)(CC[C@@H]21)C3,"[-0.389523, 0.137545, -0.181914, -0.118691, -0.172962, 0.034088, -0.373371, 0.644446, -0.560852, -0.538949, -0.053102, -0.159532, -0.179543, 0.151121, -0.344458, 0.64394, -0.570417, -0.332335, 0.258305, 0.029931, -0.534521, -0.21752, -0.146767, -0.077036, -0.289977, 0.105435, 0.118706, 0.111302, 0.076974, 0.070564, 0.064197, 0.075576, 0.080328, 0.085246, 0.116779, 0.116812, 0.117882, 0.41909, 0.06281, 0.078672, 0.084479, 0.077518, 0.078142, 0.122563, 0.141788, 0.083476, 0.059684, 0.372707, 0.093236, 0.09842, 0.07785, 0.087782, 0.055669, 0.105773, 0.102632]"
O=C(O)c1cc2c(F)c(Br)ccc2oc1=O,"[-0.560703, 0.665925, -0.529066, -0.228639, 0.036339, -0.14181, 0.248256, -0.118818, -0.042699, -0.076626, -0.050623, -0.207172, 0.293982, -0.247815, 0.586153, -0.481545, 0.432691, 0.136827, 0.135525, 0.14982]"
Clc1ncc(CN2C(N[N+]([O-])=O)=NCC(OC)(OC)C2)cc1,"[-0.137453, 0.293487, -0.365221, 0.078744, 0.031087, -0.062841, -0.204016, 0.431287, -0.419491, 0.727688, -0.42773, -0.393888, -0.420342, -0.0917, 0.38304, -0.316018, -0.121148, -0.292794, -0.129714, -0.151596, -0.070087, -0.197224, 0.096341, 0.079768, 0.09042, 0.338939, 0.104136, 0.109823, 0.086162, 0.104475, 0.089515, 0.102253, 0.095094, 0.087628, 0.098445, 0.102756, 0.12522, 0.144958]"
O=C(OC)[C@H]1C(O)=C(C=NC2CCCCC2)C(=O)CC1(C)C,"[-0.518321, 0.611928, -0.200575, -0.135525, -0.2747, 0.34886, -0.454377, -0.272345, 0.161395, -0.356495, 0.149262, -0.178769, -0.123075, -0.123482, -0.122653, -0.180958, 0.464901, -0.51079, -0.314875, 0.251448, -0.402499, -0.395437, 0.11119, 0.118337, 0.111305, 0.146675, 0.384434, 0.060774, 0.046596, 0.081305, 0.073058, 0.065687, 0.066092, 0.061281, 0.067037, 0.064273, 0.064035, 0.072107, 0.074797, 0.119552, 0.113566, 0.109821, 0.110033, 0.114107, 0.107092, 0.110899, 0.123029]"
Cc1ccccc1NC(=O)C(C)n1ncc(-c2ccccc2)nc1=O,"[-0.367986, 0.061357, -0.154213, -0.115951, -0.095234, -0.185391, 0.181731, -0.412098, 0.521624, -0.50632, 0.016712, -0.370943, 0.000973, -0.12186, -0.091597, 0.272336, 0.019353, -0.101428, -0.095301, -0.07704, -0.096291, -0.121322, -0.45895, 0.594105, -0.55944, 0.116469, 0.11923, 0.128223, 0.107127, 0.101895, 0.106687, 0.128907, 0.297457, 0.094148, 0.119296, 0.130732, 0.133873, 0.119277, 0.114568, 0.113118, 0.108301, 0.111964, 0.111901]"
FC(F)(F)c1cc(CNC=C2C(=O)NN=C2)ccc1,"[-0.245205, 0.760495, -0.255237, -0.253575, -0.119093, -0.135239, 0.07311, -0.017912, -0.270906, 0.132014, -0.227548, 0.500635, -0.587424, -0.290183, -0.249656, -0.033115, -0.125111, -0.075435, -0.088899, 0.123586, 0.090336, 0.088827, 0.302133, 0.108598, 0.329456, 0.103975, 0.120828, 0.1177, 0.122845]"
CC(C)(C)OC(=O)n1nc(Br)c2cc(F)ccc12,"[-0.442959, 0.453435, -0.426215, -0.440183, -0.34013, 0.678413, -0.522045, -0.035783, -0.271217, 0.143886, -0.043213, -0.023812, -0.234419, 0.29411, -0.161012, -0.202899, -0.129259, 0.121354, 0.127144, 0.132396, 0.13167, 0.125199, 0.128557, 0.125549, 0.131092, 0.132155, 0.126569, 0.148942, 0.148512, 0.124161]"
COc1cc2c(c(OC(C)C)c1COC(C)C)CNC2=O,"[-0.131369, -0.190013, 0.232285, -0.256168, -0.048853, -0.086805, 0.183977, -0.274133, 0.295557, -0.404524, -0.4093, -0.131402, 0.055809, -0.313408, 0.288561, -0.412044, -0.397754, 0.001134, -0.424777, 0.529857, -0.586134, 0.098793, 0.101043, 0.108598, 0.124699, 0.032651, 0.118058, 0.121958, 0.116531, 0.112053, 0.11733, 0.12661, 0.050895, 0.047379, 0.019171, 0.107597, 0.120278, 0.117587, 0.109104, 0.11404, 0.116584, 0.08143, 0.088624, 0.328493]"
O=C1CCC(n2nc3ccccc3n2)N1Cc1ccccc1,"[-0.55093, 0.534784, -0.261983, -0.178608, 0.172637, 0.239971, -0.330769, 0.120522, -0.148113, -0.092621, -0.092167, -0.151448, 0.123802, -0.326382, -0.216416, -0.051551, 0.074618, -0.141503, -0.095776, -0.1088, -0.090478, -0.149667, 0.126838, 0.122812, 0.108533, 0.108766, 0.077936, 0.123745, 0.108285, 0.11054, 0.12547, 0.104452, 0.084628, 0.109659, 0.104925, 0.104969, 0.10544, 0.093884]"
COC(=O)CCCN1C(CO)=NC2CCCN=C12,"[-0.125446, -0.271125, 0.627901, -0.541574, -0.276767, -0.1394, -0.017239, -0.15351, 0.30082, 0.044615, -0.524486, -0.521285, 0.092546, -0.147239, -0.14558, 0.02897, -0.483604, 0.29098, 0.110129, 0.103072, 0.101811, 0.126193, 0.120612, 0.093608, 0.080454, 0.08778, 0.077781, 0.076686, 0.087233, 0.377072, 0.086554, 0.080044, 0.083846, 0.073677, 0.073849, 0.054843, 0.066181]"
O=C(O)c1c(O)ccc2c1C(Cc1cccs1)NCC2,"[-0.540338, 0.689746, -0.547876, -0.229629, 0.311552, -0.491736, -0.255221, -0.113942, 0.044006, 0.007881, 0.13403, -0.213845, 0.04961, -0.183428, -0.117117, -0.205995, 0.028881, -0.441862, 0.015528, -0.201738, 0.423867, 0.405313, 0.130229, 0.111154, 0.052151, 0.104997, 0.096077, 0.116061, 0.123233, 0.146945, 0.241484, 0.067382, 0.067949, 0.084823, 0.089829]"
CNCc1c(C)nn(C)c1N(C)C(C)CC(C)C,"[-0.172261, -0.402383, 0.016452, -0.191148, 0.201179, -0.373663, -0.41894, 0.138745, -0.240301, 0.13064, -0.213089, -0.219952, 0.173769, -0.380615, -0.220295, 0.129936, -0.364733, -0.368491, 0.064725, 0.088201, 0.09195, 0.230518, 0.058816, 0.068914, 0.118025, 0.125134, 0.128985, 0.116166, 0.117417, 0.11425, 0.09964, 0.106082, 0.082931, 0.021731, 0.116118, 0.10668, 0.116029, 0.075341, 0.077751, 0.040614, 0.099935, 0.102149, 0.103159, 0.095539, 0.106454, 0.10189]"
Cc1cc(C(N2CCNCC2)C(C)(C)C)c(C)n1C(C)C,"[-0.382042, 0.178093, -0.328046, -0.073764, 0.048555, -0.207816, -0.052067, -0.004515, -0.446519, -0.009192, -0.058443, 0.223574, -0.382703, -0.374675, -0.387362, 0.105768, -0.383697, -0.12122, 0.226365, -0.389702, -0.392541, 0.130317, 0.112398, 0.113077, 0.123693, 0.042731, 0.06775, 0.039707, 0.064611, 0.05484, 0.214262, 0.046105, 0.058782, 0.067515, 0.053574, 0.098868, 0.101202, 0.102108, 0.104793, 0.103184, 0.106423, 0.102324, 0.101216, 0.096722, 0.112767, 0.117134, 0.127851, 0.05282, 0.11777, 0.113817, 0.117177, 0.115578, 0.117807, 0.113024]"
COC1(C)CN(S(=O)(=O)c2cc(C)sc2C)C1,"[-0.12492, -0.292735, 0.330412, -0.436405, -0.093181, -0.32359, 1.137417, -0.58176, -0.587258, -0.19842, -0.198599, 0.102252, -0.356132, 0.020586, 0.12594, -0.369462, -0.124789, 0.104193, 0.081591, 0.085135, 0.121719, 0.130273, 0.133275, 0.102274, 0.090639, 0.138895, 0.126379, 0.136494, 0.125419, 0.135477, 0.143324, 0.131953, 0.090609, 0.092996]"
CN1CCc2c(c(Nc3ccccc3)nn2CCC#N)C1,"[-0.231857, -0.175767, -0.017687, -0.203696, 0.082836, -0.168667, 0.265839, -0.403583, 0.244373, -0.20741, -0.077746, -0.144316, -0.082573, -0.212173, -0.442429, 0.106557, -0.031837, -0.190795, 0.338615, -0.476705, -0.019501, 0.098202, 0.10353, 0.078279, 0.07751, 0.048218, 0.100292, 0.101761, 0.297371, 0.106404, 0.102192, 0.10161, 0.104019, 0.118565, 0.105956, 0.098151, 0.136514, 0.142507, 0.048904, 0.078538]"
Cc1nc(NCc2ccccc2)cc(C2CCN2c2cnccn2)n1,"[-0.432783, 0.493725, -0.496876, 0.429064, -0.374894, -0.019888, 0.071028, -0.157533, -0.096986, -0.108789, -0.093373, -0.140518, -0.363934, 0.267801, 0.062509, -0.19802, -0.017712, -0.196404, 0.289071, -0.035022, -0.274894, -0.020849, 0.062792, -0.379279, -0.515077, 0.140969, 0.132799, 0.137117, 0.287725, 0.087425, 0.079888, 0.105022, 0.103172, 0.102585, 0.103877, 0.103617, 0.142582, 0.071828, 0.107353, 0.097377, 0.075436, 0.07898, 0.100021, 0.09575, 0.093319]"
CCCc1nnc2sc(CC3CCCCN3C)nn12,"[-0.327918, -0.066553, -0.200991, 0.251684, -0.307998, -0.299422, 0.155916, 0.036081, 0.200551, -0.249639, 0.129727, -0.189078, -0.10959, -0.149996, -0.026326, -0.213589, -0.22434, -0.242483, 0.047522, 0.10467, 0.099215, 0.102592, 0.06175, 0.073564, 0.116838, 0.103822, 0.121419, 0.124708, 0.044057, 0.076861, 0.07884, 0.064212, 0.07142, 0.069344, 0.077045, 0.048309, 0.071706, 0.102149, 0.077264, 0.096658]"
Cc1nc(C)n(-c2cc(CCC(=O)O)ccc2F)c1C,"[-0.360026, 0.148704, -0.530794, 0.336082, -0.414618, -0.123227, 0.065913, -0.195617, 0.100871, -0.151513, -0.277815, 0.705872, -0.566225, -0.573163, -0.11854, -0.21495, 0.219457, -0.138655, 0.070168, -0.365028, 0.126137, 0.111606, 0.110229, 0.147287, 0.128617, 0.130625, 0.131901, 0.092679, 0.093397, 0.128078, 0.129711, 0.428041, 0.115246, 0.145056, 0.129701, 0.117491, 0.117303]"
CC(C)C1Oc2ccc(N)nc2N(C2CCNCC2)C1=O,"[-0.360368, 0.088939, -0.372178, 0.040369, -0.236045, 0.074672, -0.125589, -0.29107, 0.447234, -0.697506, -0.475986, 0.239853, -0.209736, 0.154711, -0.220968, 0.026337, -0.462409, 0.021664, -0.195584, 0.453719, -0.47419, 0.106323, 0.10634, 0.104126, 0.058261, 0.106046, 0.10358, 0.106509, 0.069963, 0.139365, 0.132392, 0.335045, 0.343049, 0.056356, 0.083526, 0.094077, 0.045015, 0.064964, 0.24612, 0.043689, 0.049923, 0.083739, 0.095724]"
CC(O)CN(CCc1ccccc1)S(=O)(=O)O,"[-0.421512, 0.286548, -0.588712, -0.093498, -0.298357, -0.009596, -0.198006, 0.109364, -0.156919, -0.096123, -0.113057, -0.092107, -0.158116, 1.330756, -0.599697, -0.583537, -0.615196, 0.116576, 0.118656, 0.122483, 0.045301, 0.377096, 0.092582, 0.095662, 0.07651, 0.090164, 0.093051, 0.091797, 0.10815, 0.10307, 0.104114, 0.101064, 0.10892, 0.452571]"
COCCC1(C(=O)Nc2nc3cc(F)ccc3n2C)CCC1,"[-0.139071, -0.261394, 0.07266, -0.200309, 0.024705, 0.54309, -0.492118, -0.451181, 0.453961, -0.513657, 0.180433, -0.301278, 0.287438, -0.173305, -0.242428, -0.15915, 0.061386, -0.103301, -0.201382, -0.185586, -0.126285, -0.173501, 0.101509, 0.078548, 0.079156, 0.048871, 0.046514, 0.083497, 0.098656, 0.298578, 0.157573, 0.134439, 0.118868, 0.111854, 0.135493, 0.110223, 0.082874, 0.081936, 0.075176, 0.082119, 0.082463, 0.091926]"
O=C1N(CCC[N+](C)(C)C)CC(c2ccccc2)(c2ccccc2)N1,"[-0.591493, 0.618011, -0.237066, -0.003015, -0.174047, -0.072502, 0.255161, -0.268942, -0.2607, -0.267546, -0.090276, 0.196172, 0.020744, -0.13317, -0.08849, -0.102602, -0.087867, -0.139718, 0.016227, -0.13566, -0.091718, -0.095206, -0.086599, -0.129035, -0.482938, 0.092038, 0.080688, 0.099905, 0.093079, 0.106025, 0.103227, 0.143584, 0.14665, 0.145254, 0.139231, 0.139483, 0.126585, 0.152062, 0.144065, 0.145187, 0.088961, 0.089715, 0.108001, 0.110006, 0.10657, 0.104317, 0.100801, 0.102841, 0.109456, 0.108465, 0.107837, 0.102068, 0.336174]"
O=C(N(c1nncc2n1cnc2C)C1=NNCC1)C,"[-0.530366, 0.622788, -0.3113, 0.401717, -0.293764, -0.199079, 0.034012, 0.008195, -0.071798, 0.122604, -0.410138, 0.207065, -0.377045, 0.280762, -0.282629, -0.236029, 0.004967, -0.240678, -0.479793, 0.123456, 0.123672, 0.136805, 0.125749, 0.12619, 0.262122, 0.076331, 0.073566, 0.104718, 0.11636, 0.164625, 0.163907, 0.153006]"
[O-][N+](=O)OC(OC(=O)c1c(OC(=O)C)cccc1)CC,"[-0.35337, 0.718229, -0.345669, -0.259012, 0.338038, -0.331359, 0.596585, -0.497938, -0.175122, 0.281671, -0.325505, 0.711434, -0.532748, -0.498315, -0.201626, -0.035383, -0.119006, -0.057909, -0.166368, -0.313908, 0.063061, 0.172912, 0.155312, 0.158559, 0.142057, 0.110243, 0.116093, 0.116152, 0.106366, 0.10379, 0.106807, 0.105481, 0.11045]"
COC(=O)C1=C(O)C(C)(C)N(Cc2ccccc2)C1,"[-0.125305, -0.253422, 0.590279, -0.559236, -0.275472, 0.27384, -0.432938, 0.218672, -0.407696, -0.403499, -0.230319, -0.062973, 0.086091, -0.155438, -0.097939, -0.111619, -0.097502, -0.133008, -0.030403, 0.098052, 0.105353, 0.099135, 0.399157, 0.121397, 0.104921, 0.122774, 0.124467, 0.117993, 0.120711, 0.056913, 0.087326, 0.104772, 0.101995, 0.102068, 0.103015, 0.104789, 0.064027, 0.069022]"
CCn1nccc1CN(C)C(=O)Cn1cc2c(n1)c(C)nn2C(C)C,"[-0.354763, -0.004362, 0.112655, -0.321798, -0.009259, -0.290106, 0.087295, -0.080311, -0.134188, -0.228331, 0.484184, -0.537541, -0.185702, 0.199441, -0.18778, 0.00931, 0.018101, -0.356087, 0.188777, -0.376423, -0.328136, 0.025504, 0.204161, -0.386898, -0.394052, 0.120041, 0.111035, 0.118847, 0.072793, 0.099465, 0.115046, 0.14754, 0.095884, 0.107738, 0.114862, 0.112777, 0.096515, 0.127303, 0.1378, 0.147151, 0.128986, 0.126553, 0.128866, 0.054989, 0.119491, 0.112348, 0.109747, 0.114454, 0.10636, 0.119718]"
COc1ccc(-c2nc(=O)cc(C(F)(F)F)o2)cc1,"[-0.1392, -0.195925, 0.290297, -0.238538, -0.041027, -0.080016, 0.45252, -0.516441, 0.610909, -0.520121, -0.304129, 0.110417, 0.721623, -0.231389, -0.226513, -0.230256, -0.19248, -0.067176, -0.210992, 0.103993, 0.116691, 0.104035, 0.130187, 0.117369, 0.180913, 0.118411, 0.136837]"
Cc1ccc(C)c(SCCCS(N)(=O)=O)c1,"[-0.372824, 0.158257, -0.156839, -0.152191, 0.118591, -0.376347, 0.013202, -0.14335, -0.1373, -0.10133, -0.315147, 1.286589, -0.833948, -0.598294, -0.616338, -0.196162, 0.117465, 0.117403, 0.118723, 0.108956, 0.108946, 0.116303, 0.119202, 0.115197, 0.099239, 0.114412, 0.085572, 0.084449, 0.149159, 0.141353, 0.357693, 0.359653, 0.109709]"
COc1cc(C)sc1C(=O)C(C#N)c1ccc(C(F)(F)F)cn1,"[-0.137015, -0.161116, 0.284604, -0.323938, 0.159234, -0.365221, 0.04108, -0.274656, 0.446479, -0.439393, -0.185267, 0.305464, -0.450842, 0.266802, -0.158037, -0.028328, -0.1847, 0.767958, -0.253952, -0.25376, -0.246896, 0.104232, -0.337146, 0.104543, 0.105132, 0.11807, 0.150825, 0.141191, 0.135891, 0.137888, 0.154658, 0.140443, 0.130602, 0.10517]"
CCc1nc2ccccc2n1NC(=O)NCC(F)(F)F,"[-0.31229, -0.159382, 0.320728, -0.486875, 0.157816, -0.155728, -0.117568, -0.098422, -0.17504, 0.057743, -0.008633, -0.373231, 0.645517, -0.564591, -0.431473, -0.185678, 0.748703, -0.248868, -0.243746, -0.254458, 0.110263, 0.097305, 0.110395, 0.101591, 0.115585, 0.124506, 0.105382, 0.105758, 0.115198, 0.284038, 0.335088, 0.14679, 0.133574]"
O=C1CCc2onc(-c3ccc(Br)cc3)c21,"[-0.488429, 0.483428, -0.246594, -0.196942, 0.278798, -0.058317, -0.259131, 0.178599, 0.039225, -0.090176, -0.135119, 0.122499, -0.13244, -0.135632, -0.090371, -0.265364, 0.125001, 0.125018, 0.123854, 0.124403, 0.117361, 0.12939, 0.130128, 0.120811]"
SCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C,"[-0.279815, -0.095175, -0.123404, -0.123294, -0.124214, -0.172786, 0.054681, -0.493491, 0.725097, -0.587434, -0.372438, 0.454192, -0.434141, -0.42336, -0.440617, 0.511715, -0.537442, -0.472143, 0.406625, -0.416006, -0.415396, -0.411541, 0.138688, 0.089734, 0.107416, 0.069936, 0.078004, 0.066326, 0.073787, 0.075273, 0.072048, 0.084422, 0.083759, 0.073931, 0.321029, 0.124976, 0.124641, 0.121009, 0.120662, 0.121636, 0.122616, 0.127077, 0.123845, 0.122191, 0.280443, 0.114399, 0.110148, 0.119412, 0.113922, 0.120301, 0.111431, 0.123632, 0.116394, 0.117299]"
Cn1c(N2CCOCC2)nnc1S(=O)(=O)CCc1ccccc1,"[-0.219613, 0.003472, 0.323144, -0.234015, -0.069654, 0.04045, -0.288056, 0.035057, -0.064719, -0.310855, -0.240454, 0.022024, 1.083955, -0.563915, -0.58629, -0.296311, -0.146218, 0.105742, -0.150367, -0.096157, -0.106279, -0.095799, -0.154034, 0.125988, 0.120662, 0.135588, 0.092964, 0.074903, 0.081412, 0.052226, 0.054138, 0.082858, 0.072696, 0.092536, 0.138631, 0.149496, 0.101039, 0.097743, 0.113369, 0.105354, 0.104449, 0.103339, 0.109503]"
Cc1ncc(C)c(NC2CN(C(CO)CO)CC2C(C)C)n1,"[-0.429833, 0.473116, -0.477409, 0.072641, -0.045416, -0.347252, 0.357336, -0.398905, 0.138418, -0.093117, -0.228945, 0.019928, 0.074298, -0.554904, 0.060076, -0.531513, -0.063147, -0.071571, 0.106207, -0.372651, -0.361068, -0.49219, 0.132136, 0.136892, 0.133486, 0.089487, 0.126094, 0.116602, 0.115435, 0.255037, 0.060751, 0.059979, 0.071351, 0.04184, 0.046959, 0.06565, 0.3641, 0.051528, 0.072501, 0.361509, 0.059891, 0.058795, 0.067248, 0.048001, 0.107358, 0.09473, 0.109118, 0.110815, 0.096872, 0.111735]"
COc1cccc(CN(C)c2ccc(C(=O)O)o2)c1,"[-0.133257, -0.215253, 0.267902, -0.250772, -0.056163, -0.1862, 0.095758, -0.066246, -0.146519, -0.215925, 0.342408, -0.322592, -0.11908, -0.019385, 0.582974, -0.542017, -0.541674, -0.203333, -0.26968, 0.097178, 0.096736, 0.110134, 0.120276, 0.108377, 0.097807, 0.092388, 0.093026, 0.0987, 0.114164, 0.115563, 0.163376, 0.153127, 0.410472, 0.12773]"
Cc1c(C(=O)O)sc2ncn(N(C)C3CCCCC3)c(=O)c12,"[-0.380851, 0.169703, -0.24717, 0.659342, -0.524291, -0.53157, 0.101671, 0.17801, -0.404771, 0.20471, -0.061189, -0.074604, -0.266287, 0.091344, -0.187378, -0.106316, -0.124082, -0.120086, -0.175011, 0.477829, -0.510864, -0.205447, 0.122103, 0.135689, 0.146083, 0.411484, 0.105492, 0.123688, 0.088801, 0.126013, 0.058195, 0.07511, 0.077275, 0.070037, 0.067569, 0.064183, 0.064013, 0.071596, 0.060931, 0.084179, 0.084869]"
O=C(CN1CCOCC1)Nc1scc2c1c(=O)oc1ccccc21,"[-0.500236, 0.577187, -0.18794, -0.167966, -0.078394, 0.04361, -0.290581, 0.044292, -0.081733, -0.389671, 0.203306, 0.086548, -0.256912, 0.072922, -0.261701, 0.594027, -0.526714, -0.257123, 0.233278, -0.20349, -0.074015, -0.119284, -0.110999, -0.046227, 0.101958, 0.10177, 0.071135, 0.081924, 0.044042, 0.066396, 0.068468, 0.042204, 0.068077, 0.088251, 0.323174, 0.163915, 0.139897, 0.110625, 0.109544, 0.116436]"
O=C1OC(O)C(C2OC(O)C(Cc3ccccc3)=CC2)=C1,"[-0.526311, 0.615219, -0.364528, 0.370897, -0.562863, -0.018619, 0.194416, -0.345254, 0.370953, -0.539722, -0.049471, -0.199445, 0.116513, -0.163203, -0.093229, -0.11275, -0.090651, -0.158689, -0.105238, -0.197815, -0.303728, 0.064665, 0.36293, 0.075768, 0.057811, 0.380125, 0.09932, 0.099083, 0.105887, 0.103455, 0.102091, 0.10214, 0.107326, 0.113581, 0.108518, 0.107829, 0.172988]"
CC1OCCC1NC1CC(=O)N(C)C1c1ccc(Cl)cc1,"[-0.406645, 0.210932, -0.338559, 0.076456, -0.226983, 0.105485, -0.494482, 0.140257, -0.315768, 0.517832, -0.592089, -0.140517, -0.206153, 0.024892, 0.037263, -0.113544, -0.151345, 0.153376, -0.146844, -0.156418, -0.121834, 0.116879, 0.112726, 0.116103, 0.043931, 0.05996, 0.040277, 0.085954, 0.095021, 0.045826, 0.252511, 0.033885, 0.134235, 0.12741, 0.122844, 0.100346, 0.105464, 0.06412, 0.114333, 0.129311, 0.131468, 0.112085]"
FC(F)(F)C(O)(C(F)(F)F)CC(=NO)C(CC)(C)C,"[-0.222239, 0.692502, -0.231519, -0.239071, 0.005336, -0.495784, 0.706187, -0.231981, -0.241765, -0.228527, -0.246288, 0.163776, -0.176523, -0.375853, 0.171493, -0.12695, -0.321637, -0.38895, -0.38153, 0.40724, 0.131881, 0.118813, 0.383719, 0.072046, 0.070647, 0.099945, 0.102824, 0.102675, 0.117813, 0.118788, 0.115052, 0.110622, 0.110068, 0.10719]"
CCn1nccc1C1C(C(N)=O)=C(C)N=C2NC(SC)=NN12,"[-0.358616, 0.000848, 0.14071, -0.35078, -0.016369, -0.276216, 0.063383, 0.082083, -0.295203, 0.613376, -0.692668, -0.587534, 0.313617, -0.39326, -0.58057, 0.458449, -0.372559, 0.260232, -0.019073, -0.339146, -0.335665, -0.038679, 0.118181, 0.112882, 0.116724, 0.072035, 0.092017, 0.11657, 0.144131, 0.085727, 0.32689, 0.345211, 0.122211, 0.132839, 0.126801, 0.360031, 0.161372, 0.142912, 0.147107]"
S(=O)(=O)(OC[C@]12OC(C)(C)O[C@H]1[C@@H]1OC(C)(C)O[C@@H]1CO2)C,"[1.289499, -0.576125, -0.588433, -0.349181, -0.049629, 0.355859, -0.383302, 0.554946, -0.471821, -0.460512, -0.357322, 0.04654, 0.115065, -0.368049, 0.548819, -0.473442, -0.466616, -0.364664, 0.120658, -0.003282, -0.311265, -0.539813, 0.094066, 0.112415, 0.132525, 0.131223, 0.13243, 0.133962, 0.135738, 0.134773, 0.076539, 0.062477, 0.124398, 0.136746, 0.136672, 0.132877, 0.132583, 0.132281, 0.063461, 0.091127, 0.067501, 0.185713, 0.192541, 0.19002]"
O=C(O)C1(c2nsc3ccc(Cl)cc23)CC1,"[-0.55477, 0.647519, -0.524936, -0.050539, 0.213722, -0.385502, 0.154408, -0.000997, -0.098158, -0.131393, 0.153412, -0.126027, -0.177999, -0.001703, -0.21722, -0.213069, 0.379074, 0.130201, 0.133853, 0.125833, 0.132157, 0.141335, 0.130733, 0.140067]"
O1[C@H]2[C@@H](O[C@H](c3ccccc3)OC2)[C@H]2[C@@](O)([C@H]1OC)CCC=CC2,"[-0.325394, 0.089256, 0.119451, -0.332357, 0.3151, 0.011182, -0.128439, -0.098439, -0.104853, -0.101513, -0.123307, -0.318084, 0.010862, -0.090647, 0.232051, -0.556533, 0.25581, -0.299139, -0.116248, -0.211355, -0.096872, -0.121785, -0.129132, -0.134249, 0.065857, 0.040825, 0.02104, 0.11269, 0.102081, 0.102418, 0.104287, 0.106399, 0.087457, 0.061573, 0.10166, 0.373475, 0.030105, 0.085253, 0.098938, 0.086288, 0.089969, 0.086039, 0.08343, 0.076847, 0.084188, 0.084198, 0.088192, 0.081424]"
COC(=O)CNC(C#N)c1ccccc1C(F)(F)F,"[-0.1266, -0.255781, 0.582201, -0.524197, -0.146757, -0.39795, 0.069289, 0.26081, -0.427245, 0.060722, -0.124973, -0.065223, -0.082861, -0.082258, -0.16693, 0.765961, -0.255661, -0.246894, -0.245551, 0.104788, 0.107479, 0.113781, 0.125251, 0.121124, 0.259209, 0.100009, 0.12172, 0.117401, 0.11747, 0.121667]"
OC(Cc1ccc(Br)cc1)C(F)(F)F,"[-0.525664, 0.060774, -0.245536, 0.105014, -0.126888, -0.131837, 0.111585, -0.139304, -0.134019, -0.13827, 0.729934, -0.255168, -0.244338, -0.239741, 0.377437, 0.078101, 0.113195, 0.113328, 0.119193, 0.126447, 0.126407, 0.119352]"
CC1=NC(C(F)(F)F)(C(F)(F)F)C(C#N)=C(C)N1,"[-0.444293, 0.499654, -0.465628, -0.081429, 0.722825, -0.229816, -0.22624, -0.231342, 0.720778, -0.230057, -0.230715, -0.22579, -0.196333, 0.27728, -0.445742, 0.340684, -0.414753, -0.397292, 0.152704, 0.152743, 0.160173, 0.151763, 0.156012, 0.150805, 0.334007]"
OCn1ncc2cc(Br)cc(Br)c12,"[-0.546938, 0.187375, 0.032777, -0.273641, -0.045745, 0.015482, -0.165205, 0.112985, -0.126107, -0.182783, 0.052671, -0.070627, 0.059895, 0.389589, 0.076941, 0.07081, 0.134304, 0.138443, 0.139772]"
CC(C)(C)c1ncc(S(N)(=O)=O)cc1OC1CC1,"[-0.381362, 0.224821, -0.385562, -0.386425, 0.132521, -0.311, 0.060795, -0.144995, 1.238294, -0.810663, -0.588061, -0.590355, -0.185504, 0.188642, -0.205091, 0.155322, -0.260315, -0.270521, 0.105287, 0.110274, 0.104972, 0.10633, 0.11197, 0.109266, 0.110174, 0.112322, 0.108263, 0.103714, 0.354701, 0.357738, 0.13519, 0.074705, 0.133781, 0.121582, 0.127999, 0.131188]"
COc1ccc(C2NCCCC23CCC(=O)N3)cc1,"[-0.129018, -0.218992, 0.256377, -0.214898, -0.111271, 0.023704, 0.048427, -0.451542, 0.012844, -0.148493, -0.19681, 0.227677, -0.184363, -0.257542, 0.590862, -0.619395, -0.467091, -0.110487, -0.241229, 0.095183, 0.109028, 0.095409, 0.12807, 0.099355, 0.046072, 0.236907, 0.071926, 0.053979, 0.074664, 0.070172, 0.073711, 0.09003, 0.085449, 0.093478, 0.119351, 0.118012, 0.304871, 0.105493, 0.120079]"
CCNC(=O)c1cc(C2NCC(O)C2O)oc1C,"[-0.359866, 0.089592, -0.419562, 0.5527, -0.581699, -0.207132, -0.259672, 0.168063, 0.039341, -0.43226, -0.068364, 0.182264, -0.58438, 0.162597, -0.576074, -0.20326, 0.267733, -0.409066, 0.106433, 0.115919, 0.108969, 0.053384, 0.076304, 0.276892, 0.151687, 0.093973, 0.249391, 0.069236, 0.080019, 0.036127, 0.378988, 0.052669, 0.379108, 0.129831, 0.134098, 0.146013]"
Cc1n[nH]c(=O)c2noc(C=Cc3ccc(C(F)(F)F)cc3)c12,"[-0.403875, 0.258741, -0.248156, -0.225125, 0.496596, -0.525042, 0.044996, -0.182559, -0.043215, 0.2251, -0.181122, -0.075659, 0.105897, -0.124067, -0.078702, -0.130813, 0.758628, -0.245423, -0.255464, -0.254915, -0.081316, -0.12682, -0.160426, 0.137976, 0.135571, 0.134336, 0.314905, 0.123876, 0.122897, 0.117801, 0.119537, 0.12212, 0.123723]"
CCOC(=O)Cc1c(C)c2ccc(N(CC)CC)cc2oc1=O,"[-0.365984, 0.123534, -0.300249, 0.628749, -0.543798, -0.288537, -0.158372, 0.171231, -0.375489, -0.122637, -0.082307, -0.237025, 0.22747, -0.142553, 0.021184, -0.353459, 0.029704, -0.355228, -0.342387, 0.277719, -0.25567, 0.552304, -0.553774, 0.116487, 0.115562, 0.1147, 0.066812, 0.063028, 0.13408, 0.134135, 0.125837, 0.131813, 0.136527, 0.108588, 0.116491, 0.065625, 0.075507, 0.109362, 0.112549, 0.107822, 0.074057, 0.065996, 0.111255, 0.113859, 0.107223, 0.138261]"
Clc1ccc(C(=O)C(O)(C(C)C)Cn2ncnc2)cc1,"[-0.132754, 0.161951, -0.147933, -0.092989, -0.018376, 0.366265, -0.418765, 0.17534, -0.542032, 0.056887, -0.35039, -0.370777, -0.150506, 0.163589, -0.346268, 0.14889, -0.430326, 0.08349, -0.089014, -0.146352, 0.136858, 0.114335, 0.382875, 0.064415, 0.095891, 0.116357, 0.114605, 0.100482, 0.101796, 0.120816, 0.100575, 0.117088, 0.122652, 0.133952, 0.123524, 0.133848]"
Cc1ccc(-n2c(-c3cnccc3C(F)(F)F)noc2=O)c(C)c1,"[-0.379077, 0.175348, -0.154218, -0.151573, 0.094585, -0.221109, 0.240305, -0.02154, 0.086931, -0.298472, 0.117396, -0.123076, -0.090491, 0.759452, -0.239548, -0.242409, -0.235774, -0.25412, -0.143131, 0.634795, -0.525573, 0.110795, -0.378078, -0.216077, 0.124511, 0.120549, 0.121665, 0.11831, 0.119421, 0.105194, 0.105428, 0.138437, 0.12963, 0.121664, 0.131496, 0.118355]"
Cn1cc(C(=O)c2ccc(Br)cc2)c(=O)n(C)c1=O,"[-0.220921, -0.076374, 0.107451, -0.28671, 0.435933, -0.484291, -0.029427, -0.069644, -0.146603, 0.12932, -0.135839, -0.142145, -0.068633, 0.495774, -0.514253, -0.176811, -0.200797, 0.56615, -0.550898, 0.120765, 0.137637, 0.125168, 0.131007, 0.118088, 0.132381, 0.127415, 0.112515, 0.117703, 0.117037, 0.129003]"
FC(F)(F)c1c([N+]([O-])=O)c(O)c([N+]([O-])=O)cc1[N+]([O-])=O,"[-0.224104, 0.761514, -0.224696, -0.22582, -0.123183, -0.021505, 0.580059, -0.340274, -0.330573, 0.308654, -0.412956, -0.04469, 0.596884, -0.32789, -0.376755, -0.083378, 0.053504, 0.573116, -0.344603, -0.363763, 0.409206, 0.161252]"
COc1ccc2c(=O)c(C(=O)O)cn(CC(C)(C)C)c2c1,"[-0.135168, -0.204969, 0.293602, -0.247588, -0.040952, -0.143663, 0.410116, -0.513622, -0.28528, 0.678276, -0.550724, -0.581312, 0.077997, -0.036075, -0.101451, 0.248158, -0.385903, -0.390422, -0.388552, 0.186455, -0.31514, 0.100255, 0.112515, 0.100593, 0.127308, 0.120116, 0.415914, 0.112237, 0.094637, 0.097105, 0.109819, 0.109858, 0.116277, 0.109087, 0.109593, 0.11859, 0.117079, 0.110184, 0.108472, 0.136579]"
Cc1ccc(F)c(C(=O)Nc2c(C)nn(CC(=O)O)c2C)c1Cl,"[-0.369943, 0.089887, -0.108785, -0.226531, 0.288187, -0.141926, -0.230771, 0.55282, -0.522635, -0.393609, -0.006218, 0.186384, -0.375098, -0.401322, 0.120349, -0.197455, 0.67709, -0.537212, -0.54814, 0.094955, -0.369456, 0.086613, -0.084393, 0.125676, 0.120962, 0.119083, 0.121139, 0.145346, 0.303988, 0.129333, 0.133925, 0.116479, 0.135335, 0.147254, 0.427229, 0.135659, 0.131896, 0.123905]"
NCC(O)c1nnc(-c2cc(Cl)nnc2Cl)o1,"[-0.663689, -0.007379, 0.14931, -0.539783, 0.335617, -0.292577, -0.250805, 0.315468, -0.016652, -0.143653, 0.244665, -0.079955, -0.184762, -0.179642, 0.218699, -0.052282, -0.19539, 0.299805, 0.298154, 0.085611, 0.066581, 0.07219, 0.35632, 0.16415]"
COc1c(C)c(C)c(F)c(Cl)c1C/C=C(\C)CCC(=O)O,"[-0.131241, -0.236962, 0.122303, 0.017689, -0.356959, 0.005448, -0.350188, 0.154385, -0.138847, -0.030624, -0.064903, -0.031826, -0.136556, -0.188236, 0.127993, -0.376243, -0.148895, -0.306589, 0.697815, -0.552736, -0.556856, 0.106066, 0.090922, 0.091248, 0.121772, 0.121471, 0.11678, 0.123299, 0.123122, 0.123835, 0.091276, 0.098899, 0.098279, 0.110915, 0.123518, 0.118804, 0.093454, 0.076901, 0.121206, 0.114438, 0.415822]"
Cn1nc(-c2ccccc2)c(Br)c1C(=O)O,"[-0.250394, 0.234509, -0.306803, 0.093074, 0.050531, -0.125464, -0.09235, -0.097597, -0.090861, -0.132227, -0.047937, -0.034095, -0.104182, 0.638253, -0.539987, -0.53863, 0.126438, 0.134628, 0.12447, 0.111622, 0.104996, 0.104503, 0.1083, 0.105425, 0.423777]"
CC(C)C1C(C(=O)O)CCC(=O)N1c1ccon1,"[-0.365999, 0.07291, -0.366204, 0.076787, -0.17132, 0.67342, -0.552858, -0.54456, -0.117577, -0.259472, 0.545161, -0.540946, -0.228955, 0.300493, -0.316464, 0.068705, -0.03971, -0.27509, 0.109701, 0.104033, 0.108865, 0.056778, 0.118886, 0.113874, 0.099113, 0.06299, 0.104843, 0.423679, 0.091207, 0.095493, 0.119528, 0.129547, 0.169375, 0.133769]"
Cc1cccc(CN2CCCC(O)(CNC3(CC(C)C)CC3)C2=O)c1,"[-0.374944, 0.16697, -0.177821, -0.085052, -0.153067, 0.086913, -0.069194, -0.169606, -0.027705, -0.143041, -0.216212, 0.22023, -0.560217, -0.086389, -0.435995, 0.271071, -0.243828, 0.136224, -0.36846, -0.362553, -0.275936, -0.297201, 0.429791, -0.533246, -0.225649, 0.115749, 0.118342, 0.11547, 0.105471, 0.102168, 0.111874, 0.081371, 0.096516, 0.05981, 0.08426, 0.08462, 0.079515, 0.099265, 0.082212, 0.367313, 0.071477, 0.073594, 0.25614, 0.089491, 0.080396, 0.041382, 0.103432, 0.101692, 0.099839, 0.096876, 0.10231, 0.10253, 0.11157, 0.122558, 0.112921, 0.117954, 0.106803]"
C[C@@H]1CCCN1[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nccs1,"[-0.394271, 0.175196, -0.171829, -0.12622, -0.021679, -0.263513, 0.12281, -0.500613, 0.737954, -0.606784, -0.363956, 0.456183, -0.436824, -0.434183, -0.428111, 0.509911, -0.505678, -0.401039, 0.306767, -0.422504, 0.051725, -0.250179, 0.070193, 0.118928, 0.106192, 0.110651, 0.037968, 0.077646, 0.086634, 0.073601, 0.079294, 0.037653, 0.064435, 0.041477, 0.324288, 0.129442, 0.125809, 0.124226, 0.12595, 0.128365, 0.12127, 0.119616, 0.124475, 0.113876, 0.338409, 0.11901, 0.16743]"
Cc1ccc(C(O)C(N)CCC(C)(C)C)cc1C,"[-0.363503, 0.089949, -0.161633, -0.155002, 0.04338, 0.166225, -0.562911, 0.136314, -0.698456, -0.197464, -0.176747, 0.262826, -0.380969, -0.376928, -0.388021, -0.195957, 0.101464, -0.364564, 0.114787, 0.111998, 0.11227, 0.101076, 0.100517, 0.035836, 0.345073, 0.055682, 0.292307, 0.285413, 0.074205, 0.076559, 0.062185, 0.072854, 0.105203, 0.105235, 0.102548, 0.103299, 0.102342, 0.103802, 0.103512, 0.103314, 0.102725, 0.104861, 0.112422, 0.114288, 0.117687]"
C=C/C=C(C)/C(=C\C)S(=O)(=O)N1CCNCC1,"[-0.3266, -0.015795, -0.152488, 0.122409, -0.377656, -0.193353, 0.028892, -0.327782, 1.083309, -0.592783, -0.573355, -0.284712, -0.043021, -0.006169, -0.433558, -0.001984, -0.047455, 0.133784, 0.140819, 0.094381, 0.115856, 0.119508, 0.12458, 0.122564, 0.107226, 0.117451, 0.129802, 0.128583, 0.090284, 0.051374, 0.063959, 0.077025, 0.246257, 0.080733, 0.068476, 0.081753, 0.047685]"
CCc1cccc(C)c1NC(=O)COc1cccnc1OC(C)C,"[-0.322004, -0.107695, 0.035993, -0.165829, -0.092929, -0.16987, 0.094887, -0.36794, 0.102914, -0.439768, 0.546468, -0.523042, -0.083302, -0.186555, 0.110764, -0.192605, -0.168454, 0.057897, -0.39182, 0.338763, -0.284201, 0.316298, -0.408796, -0.411301, 0.104632, 0.101891, 0.105163, 0.075733, 0.083989, 0.105102, 0.103991, 0.108501, 0.11253, 0.118644, 0.125937, 0.298783, 0.098985, 0.10254, 0.122919, 0.117154, 0.081335, 0.039714, 0.119118, 0.112854, 0.118958, 0.113636, 0.120888, 0.119131]"
CC1(C#N)CCCOc2c(Br)cccc21,"[-0.38387, 0.148915, 0.273144, -0.456004, -0.179912, -0.156146, 0.070228, -0.247954, 0.167732, 0.016087, -0.113071, -0.126084, -0.090734, -0.127409, -0.051818, 0.131691, 0.125199, 0.131498, 0.099857, 0.100203, 0.091374, 0.084512, 0.077145, 0.059124, 0.12584, 0.114312, 0.11614]"
Cc1cc(CC(N)C(=O)O)cc(I)c1O,"[-0.352418, 0.068298, -0.199524, 0.102529, -0.206216, 0.075953, -0.687351, 0.645501, -0.551649, -0.541477, -0.176959, -0.082436, -0.079127, 0.221323, -0.459047, 0.120251, 0.119684, 0.118732, 0.114869, 0.098809, 0.097516, 0.064589, 0.281177, 0.28906, 0.422392, 0.11968, 0.375844]"
ClC[C@@H](OC)c1c(=O)[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2)c1,"[-0.179816, -0.106657, 0.176168, -0.263712, -0.130581, -0.215402, 0.553115, -0.537728, -0.477171, 0.638466, -0.561709, -0.208856, 0.310802, -0.337863, 0.083818, 0.042446, -0.54134, 0.216062, -0.579944, -0.277786, 0.063284, 0.120246, 0.115179, 0.065816, 0.105025, 0.078943, 0.086508, 0.347423, 0.059065, 0.061892, 0.0803, 0.049561, 0.357715, 0.050545, 0.384421, 0.123565, 0.12399, 0.12421]"
Nc1nncn1S(=O)(=O)c1cc2oc(O)nc2cc1Cl,"[-0.670463, 0.499529, -0.396082, -0.236516, 0.07978, -0.322046, 1.149913, -0.531887, -0.50954, -0.18646, -0.149121, 0.169084, -0.231652, 0.652905, -0.468205, -0.551279, 0.202239, -0.200268, 0.154724, -0.073567, 0.355861, 0.345585, 0.126918, 0.168106, 0.459436, 0.163005]"
S=C1NC(=O)C([C@H](CCC)C)(CC=C)C(=O)N1,"[-0.502453, 0.455536, -0.417335, 0.553311, -0.480024, -0.13521, 0.068226, -0.170021, -0.070671, -0.323623, -0.367877, -0.154427, -0.015074, -0.335969, 0.557146, -0.46765, -0.420023, 0.345701, 0.055718, 0.077927, 0.07695, 0.06472, 0.063552, 0.099691, 0.096614, 0.10107, 0.115358, 0.113742, 0.110562, 0.101747, 0.101681, 0.092204, 0.131065, 0.132737, 0.345099]"
COCc1nn(C)c(N)c1-c1nc2ccccc2s1,"[-0.126655, -0.256138, 0.01568, 0.150913, -0.381964, 0.100913, -0.235313, 0.306337, -0.656027, -0.271948, 0.230645, -0.390426, 0.176574, -0.161797, -0.102091, -0.103457, -0.133866, -0.00942, -0.05691, 0.09641, 0.08496, 0.070939, 0.063188, 0.082544, 0.141273, 0.117867, 0.112638, 0.327752, 0.343373, 0.127969, 0.107958, 0.108178, 0.1199]"
O=C1NCC(c2ccc(-n3c(C)ncc3)cc2)=C1CC,"[-0.589244, 0.514779, -0.425936, -0.030485, 0.012335, 0.066411, -0.121634, -0.166443, 0.172944, -0.062976, 0.344668, -0.419604, -0.470033, -0.041697, -0.142008, -0.165854, -0.117551, -0.088865, -0.07474, -0.320113, 0.316747, 0.0922, 0.093556, 0.116888, 0.125698, 0.133542, 0.132947, 0.148663, 0.118437, 0.130121, 0.127789, 0.116518, 0.085892, 0.086071, 0.09783, 0.100415, 0.102733]"
NCc1ncc(-c2ccncc2)c2c(Cl)cccc12,"[-0.693037, -0.007006, 0.203608, -0.372059, 0.029026, -0.019336, 0.116199, -0.196018, 0.102439, -0.387083, 0.102338, -0.196053, 0.001915, 0.107509, -0.101834, -0.145769, -0.069136, -0.13031, -0.008335, 0.286381, 0.287776, 0.087519, 0.088574, 0.098474, 0.129781, 0.090115, 0.089703, 0.129721, 0.134896, 0.126167, 0.113838]"
O=C1N(OCCOc2c(OC)cc(C)cc2)C(=O)CC1,"[-0.501128, 0.518102, -0.109733, -0.154554, 0.012193, 0.048549, -0.23185, 0.143698, 0.162794, -0.193792, -0.132226, -0.295966, 0.156257, -0.370975, -0.183755, -0.226811, 0.517716, -0.495224, -0.256403, -0.259321, 0.088643, 0.078551, 0.074835, 0.080935, 0.097272, 0.108969, 0.095342, 0.118349, 0.115007, 0.11599, 0.114006, 0.107285, 0.116054, 0.13341, 0.135276, 0.134695, 0.137812]"
COc1ccc(OC)c2c1CC1(CCCCC1)NC2=O,"[-0.133308, -0.201045, 0.186026, -0.203395, -0.190742, 0.229288, -0.250437, -0.131178, -0.181839, 0.018695, -0.242853, 0.280088, -0.205003, -0.115886, -0.123439, -0.116999, -0.197506, -0.482924, 0.556748, -0.569112, 0.095531, 0.109078, 0.095894, 0.122052, 0.130544, 0.076647, 0.094866, 0.102079, 0.099758, 0.104614, 0.082108, 0.082037, 0.069446, 0.06479, 0.066712, 0.063667, 0.070554, 0.069633, 0.082459, 0.084361, 0.307987]"
[O-][N+](=O)C1C=C2C(=O)C=CC(=O)C2C2OC(C)=CC12,"[-0.384609, 0.595721, -0.373108, -0.00673, -0.107886, -0.030668, 0.430064, -0.445997, -0.149883, -0.146354, 0.471452, -0.424093, -0.186355, 0.155663, -0.286075, 0.324086, -0.413813, -0.366314, -0.042332, 0.113695, 0.131717, 0.146954, 0.148742, 0.13325, 0.057922, 0.140493, 0.139643, 0.140312, 0.150549, 0.083949]"
Clc1nc2ccccc2nc1SCC1CCNCC1,"[-0.094416, 0.237253, -0.356075, 0.170991, -0.15812, -0.086983, -0.073274, -0.166275, 0.164479, -0.314842, 0.121648, -0.083825, -0.16967, 0.056762, -0.188657, 0.01102, -0.469497, 0.012219, -0.195139, 0.127742, 0.117493, 0.118003, 0.128263, 0.100508, 0.108025, 0.056811, 0.082168, 0.081012, 0.062257, 0.066972, 0.246449, 0.060924, 0.068355, 0.074023, 0.083392]"
CCCC1CC(C)(C(=O)Cn2[nH]c(=O)ccc2=O)OC1=O,"[-0.32597, -0.082831, -0.1338, -0.103699, -0.241666, 0.241904, -0.41658, 0.409975, -0.412099, -0.191043, -0.009856, -0.325512, 0.530684, -0.567491, -0.157876, -0.152905, 0.469648, -0.539237, -0.318442, 0.599128, -0.514809, 0.096353, 0.099699, 0.10031, 0.072958, 0.066418, 0.086085, 0.077564, 0.108461, 0.113092, 0.108826, 0.137249, 0.141026, 0.143532, 0.136347, 0.137352, 0.300733, 0.158957, 0.157515]"
CC1=NN2C(=NC(c3ccco3)=CC2c2cc(F)cc(F)c2)N1,"[-0.423871, 0.407375, -0.387733, -0.033649, 0.444073, -0.564218, 0.172469, 0.161057, -0.234367, -0.205483, 0.015379, -0.138859, -0.30957, 0.109474, 0.117114, -0.291828, 0.337806, -0.15869, -0.367527, 0.34398, -0.160768, -0.30669, -0.403481, 0.147171, 0.156918, 0.146916, 0.146797, 0.14104, 0.118824, 0.128838, 0.073656, 0.143393, 0.175127, 0.145659, 0.35367]"
FC1CN(C2CCOCC2)CC1OCc1nc2ccccc2o1,"[-0.224777, 0.19787, -0.113494, -0.227103, 0.118024, -0.226947, 0.071453, -0.30651, 0.067382, -0.226043, -0.079684, 0.100792, -0.281613, -0.045499, 0.390928, -0.448406, 0.12773, -0.148472, -0.113008, -0.09214, -0.190794, 0.17618, -0.227641, 0.05544, 0.075032, 0.072945, 0.023184, 0.087999, 0.090952, 0.066774, 0.04057, 0.040956, 0.0674, 0.090213, 0.089764, 0.073893, 0.06907, 0.063838, 0.113528, 0.094462, 0.126189, 0.110011, 0.110112, 0.139442]"
N#CCn1c(C(F)(F)F)nc2c(cnn2-c2ccccc2)c1=O,"[-0.420921, 0.303532, -0.069155, -0.117903, 0.164439, 0.696258, -0.211053, -0.226758, -0.223249, -0.372186, 0.272982, -0.22834, 0.02999, -0.254572, 0.085979, 0.157286, -0.174568, -0.073559, -0.106404, -0.07572, -0.170115, 0.507144, -0.505877, 0.16025, 0.139227, 0.140773, 0.11818, 0.112385, 0.107904, 0.112754, 0.121298]"
F[C@H]1[C@H](O)[C@@H](O)[C@H](Oc2cc3c(cc2)cccc3)OC1,"[-0.219665, 0.15327, 0.101226, -0.568136, 0.114619, -0.549726, 0.308428, -0.30946, 0.278577, -0.27728, 0.089788, 0.044351, -0.111416, -0.221291, -0.142704, -0.113116, -0.094781, -0.155149, -0.312548, -0.010498, 0.054655, 0.067135, 0.393835, 0.068943, 0.378419, 0.061411, 0.133954, 0.112636, 0.126211, 0.107341, 0.104167, 0.102325, 0.110274, 0.070448, 0.103759]"
COC(C)CC(=O)N(C)C(C(N)=O)c1cccc(Br)c1,"[-0.125142, -0.283631, 0.263814, -0.410551, -0.339979, 0.520736, -0.577395, -0.138844, -0.22163, -0.054298, 0.59009, -0.691641, -0.548709, 0.088368, -0.137924, -0.07159, -0.147571, 0.121633, -0.141923, -0.19082, 0.097267, 0.075294, 0.083233, 0.043957, 0.121175, 0.117664, 0.12741, 0.108736, 0.133991, 0.122593, 0.09609, 0.116099, 0.103644, 0.346997, 0.332125, 0.108128, 0.110005, 0.121797, 0.130804]"
Fc1c(Oc2ncnc(N)c2C=NOCCO)ccc2[nH]c(C)cc12,"[-0.122106, 0.160185, 0.105111, -0.230849, 0.432978, -0.496046, 0.304505, -0.503465, 0.47217, -0.621098, -0.258112, 0.072237, -0.186419, -0.164039, -0.0121, 0.080171, -0.546435, -0.178283, -0.204487, 0.181694, -0.34643, 0.27268, -0.403557, -0.329311, -0.091682, 0.083745, 0.353226, 0.303008, 0.11119, 0.079831, 0.086558, 0.078796, 0.057094, 0.332255, 0.132764, 0.12828, 0.32038, 0.139203, 0.129003, 0.129963, 0.14739]"
CN(C)S(=O)(=O)c1cc2c(s1)SCC(=O)N2CC(=O)O,"[-0.216215, -0.20991, -0.218742, 1.092047, -0.549107, -0.56199, -0.201557, -0.167005, 0.125415, -0.125004, 0.160197, 0.034282, -0.282236, 0.534294, -0.521462, -0.156639, -0.17598, 0.679245, -0.561355, -0.52499, 0.089751, 0.117867, 0.124583, 0.123179, 0.086443, 0.121504, 0.147495, 0.147926, 0.172232, 0.137536, 0.148613, 0.429581]"
[O-][N+](=O)c1cc2[n+]([O-])c3n(c2c(C(=O)N)c1)CCc1c-3cccc1,"[-0.403668, 0.583864, -0.399255, 0.04046, -0.125789, 0.031641, 0.248774, -0.507306, 0.126039, -0.054561, 0.099366, -0.095197, 0.60422, -0.57452, -0.679947, -0.141523, -0.006639, -0.193509, 0.082283, -0.023406, -0.109957, -0.102712, -0.081464, -0.156564, 0.15098, 0.355926, 0.343713, 0.131918, 0.090963, 0.101275, 0.112747, 0.100871, 0.11524, 0.112916, 0.108309, 0.11451]"
CC(=O)NS(=O)(=O)c1cnccc1Nc1ccc(Cl)cc1,"[-0.484631, 0.682118, -0.549328, -0.611284, 1.214354, -0.553966, -0.562505, -0.315013, 0.129426, -0.372081, 0.131571, -0.258765, 0.312668, -0.376872, 0.211766, -0.154852, -0.14158, 0.148991, -0.137483, -0.143442, -0.151138, 0.152755, 0.152901, 0.159063, 0.337045, 0.107977, 0.102225, 0.13464, 0.308908, 0.129429, 0.132026, 0.132451, 0.132626]"
Nc1ncccc1CNCC1(O)CCCN(CC2CC2)C1=O,"[-0.675346, 0.398113, -0.472345, 0.102224, -0.205971, -0.081015, -0.078801, -0.015073, -0.409569, -0.085638, 0.221009, -0.585313, -0.205066, -0.139605, -0.033458, -0.15922, -0.031162, -0.025015, -0.237135, -0.246945, 0.433721, -0.590782, 0.335807, 0.33808, 0.086076, 0.122362, 0.121991, 0.06184, 0.07931, 0.243292, 0.077923, 0.092542, 0.373163, 0.080279, 0.09661, 0.085971, 0.081453, 0.063702, 0.093642, 0.075388, 0.085765, 0.080334, 0.111996, 0.110075, 0.110729, 0.114061]"
Cc1nc(C(C)(C)Br)sc1CCO,"[-0.376355, 0.206427, -0.373453, 0.115529, 0.269309, -0.402252, -0.391511, -0.231366, -0.006208, -0.049959, -0.171668, 0.122122, -0.556302, 0.121819, 0.133729, 0.12266, 0.137444, 0.127711, 0.135209, 0.128452, 0.132168, 0.133222, 0.104266, 0.105579, 0.045588, 0.044453, 0.373388]"
CCOC(=O)C(C)(NC(=O)C(C)c1cccs1)C(C)C,"[-0.376869, 0.122067, -0.263511, 0.552439, -0.513429, 0.154307, -0.40834, -0.458285, 0.547928, -0.572352, -0.064756, -0.341711, 0.017307, -0.180042, -0.115803, -0.204759, 0.065809, 0.063468, -0.364753, -0.366002, 0.124683, 0.117826, 0.118097, 0.070627, 0.074081, 0.131195, 0.123341, 0.113435, 0.300731, 0.079971, 0.113234, 0.116002, 0.1144, 0.125151, 0.120068, 0.15034, 0.05921, 0.101451, 0.111067, 0.109737, 0.113233, 0.113817, 0.105591]"
Clc1ccc(C(O)(C(=O)CCC)Cn2ncnc2)cc1,"[-0.142231, 0.157715, -0.153139, -0.101776, 0.003076, 0.17071, -0.545281, 0.424177, -0.429915, -0.262403, -0.054271, -0.329331, -0.13488, 0.151491, -0.348255, 0.14538, -0.430995, 0.097508, -0.08987, -0.159839, 0.130208, 0.103006, 0.372226, 0.126755, 0.116195, 0.071067, 0.072986, 0.102071, 0.100429, 0.102774, 0.117635, 0.111605, 0.120568, 0.138275, 0.114823, 0.131507]"
O=C1CCCN1C(C#CCN1CCCC1)c1ccccc1,"[-0.554249, 0.530073, -0.262496, -0.121247, -0.021405, -0.215052, 0.144708, -0.154353, -0.092376, 0.015185, -0.232216, -0.03254, -0.146302, -0.141975, -0.028183, 0.044296, -0.150799, -0.093708, -0.105025, -0.091558, -0.125825, 0.11685, 0.117845, 0.08013, 0.083058, 0.06154, 0.068206, 0.086613, 0.092776, 0.070737, 0.071192, 0.056685, 0.0656, 0.07248, 0.07035, 0.066947, 0.055894, 0.069177, 0.102628, 0.103582, 0.10263, 0.104046, 0.11608]"
CN(C)C(=O)c1ccc(C(=O)NC(C)(C)C2CCCC2)cc1,"[-0.231304, -0.080534, -0.223981, 0.46195, -0.556939, -0.017548, -0.113833, -0.111915, -0.045164, 0.538297, -0.547795, -0.468312, 0.336972, -0.418652, -0.416488, -0.04583, -0.156203, -0.111626, -0.116283, -0.148835, -0.102422, -0.111063, 0.107015, 0.110673, 0.098109, 0.101783, 0.117921, 0.104367, 0.118543, 0.113404, 0.280866, 0.111574, 0.115634, 0.128088, 0.11046, 0.117261, 0.122465, 0.057313, 0.074272, 0.068637, 0.063094, 0.061383, 0.061769, 0.063318, 0.072131, 0.073543, 0.11905, 0.11483]"
Cc1cccc(OC(F)F)c1NCC(=O)N1CC(C)OC(C)C1,"[-0.362688, 0.094837, -0.17406, -0.09467, -0.20516, 0.161852, -0.344785, 0.597593, -0.211638, -0.244644, 0.059372, -0.363826, -0.12845, 0.463758, -0.558726, -0.14516, -0.113209, 0.224719, -0.416268, -0.341528, 0.225443, -0.394739, -0.105468, 0.108602, 0.1171, 0.118583, 0.10789, 0.106495, 0.131727, 0.039849, 0.265183, 0.084723, 0.119024, 0.08522, 0.100153, 0.049554, 0.111867, 0.123781, 0.125515, 0.035164, 0.118873, 0.11914, 0.119454, 0.08639, 0.103159]"
CN1CCC2(CC1)c1ccccc1Oc1c(S)cccc12,"[-0.222243, -0.191091, -0.029664, -0.202064, 0.121357, -0.203822, -0.030667, -0.056981, -0.113728, -0.125351, -0.082618, -0.206216, 0.217392, -0.21509, 0.163114, 0.008508, -0.204728, -0.137387, -0.114574, -0.133282, -0.051051, 0.099645, 0.072381, 0.099457, 0.058319, 0.074437, 0.079079, 0.090936, 0.079486, 0.092867, 0.059428, 0.074416, 0.098143, 0.105414, 0.105267, 0.131824, 0.162792, 0.119451, 0.108913, 0.097931]"
CC(C)(N)C(O)Cc1ccccc1Br,"[-0.419807, 0.318705, -0.397825, -0.736364, 0.197052, -0.548857, -0.222285, 0.087393, -0.144757, -0.097214, -0.091701, -0.141776, 0.064995, -0.124483, 0.107122, 0.111257, 0.116122, 0.113307, 0.111967, 0.106792, 0.288504, 0.294854, 0.022956, 0.347011, 0.100043, 0.095409, 0.108685, 0.105166, 0.111137, 0.116589]"
O=C1O[C@H]2[C@](O)(OC[C@@H]2O)[C@]1(OCC=C)CC=C,"[-0.47906, 0.544784, -0.287455, 0.040042, 0.382931, -0.567522, -0.337171, 0.017904, 0.175238, -0.570676, 0.053013, -0.281018, 0.067622, -0.058032, -0.340159, -0.200019, -0.017046, -0.33635, 0.10208, 0.400252, 0.077648, 0.081139, 0.05552, 0.392858, 0.065046, 0.068971, 0.103507, 0.132829, 0.138496, 0.112235, 0.108392, 0.095022, 0.129454, 0.129526]"
CC(O)CC1COCCN1C(=O)NCCc1csc2ccccc12,"[-0.390391, 0.306971, -0.591028, -0.272686, 0.102755, 0.000552, -0.286163, 0.032252, -0.063336, -0.299558, 0.616422, -0.603648, -0.456894, 0.045631, -0.182947, 0.054335, -0.229499, 0.012647, 0.012477, -0.132785, -0.097682, -0.113516, -0.131535, 0.005744, 0.118456, 0.116201, 0.115135, 0.013591, 0.377719, 0.095609, 0.080844, 0.068654, 0.074283, 0.061541, 0.078358, 0.054945, 0.082882, 0.084678, 0.303884, 0.09093, 0.059347, 0.088003, 0.096674, 0.159194, 0.119284, 0.107802, 0.106979, 0.106888]"
S=C(NN=C1c2c(ccc3c2cccc3)SCC1)N,"[-0.559913, 0.465314, -0.254377, -0.259023, 0.251756, -0.064058, 0.038837, -0.134097, -0.121413, 0.063166, 0.052999, -0.135154, -0.089608, -0.096613, -0.146388, -0.118791, -0.117976, -0.201318, -0.650833, 0.298581, 0.115834, 0.11262, 0.089896, 0.107899, 0.101862, 0.109272, 0.12189, 0.100559, 0.100663, 0.116769, 0.358895, 0.34275]"
O=C1c2c(cccc2)C2(O)N=C(C)/C(=C(\OCC(C)C)O)C12O,"[-0.435605, 0.374989, -0.074027, 0.013256, -0.111519, -0.054946, -0.101021, -0.073055, 0.356596, -0.565378, -0.557444, 0.388804, -0.403424, -0.400039, 0.515456, -0.247037, 0.036079, 0.095336, -0.368465, -0.36762, -0.491741, 0.139091, -0.535068, 0.116701, 0.107842, 0.112134, 0.117019, 0.403905, 0.136946, 0.135234, 0.12766, 0.079505, 0.072554, 0.055639, 0.103633, 0.109097, 0.107842, 0.108656, 0.105704, 0.103677, 0.387823, 0.375214]"
Cc1ncc(-c2nc(-c3cccs3)c(C)s2)c(N)n1,"[-0.435919, 0.498753, -0.468984, 0.145137, -0.189762, 0.181972, -0.371898, 0.106416, -0.014815, -0.16278, -0.118819, -0.194644, 0.071435, 0.041168, -0.351299, -0.020008, 0.464011, -0.640883, -0.528618, 0.136568, 0.1375, 0.144275, 0.099458, 0.118425, 0.124221, 0.152364, 0.13118, 0.134257, 0.130093, 0.331396, 0.349803]"
O=c1[nH]c(=O)cnc2n(Cc3ccccc3)cnc12,"[-0.511317, 0.550035, -0.45376, 0.53756, -0.52808, 0.028507, -0.273173, 0.198037, -0.02337, -0.07219, 0.068345, -0.148324, -0.089137, -0.100472, -0.085912, -0.141511, 0.12377, -0.360862, -0.048641, 0.341841, 0.111033, 0.106031, 0.108281, 0.105016, 0.10762, 0.107343, 0.108136, 0.105961, 0.129234]"
CC1(CC(=O)O)c2ccc(Cl)cc2-c2[nH]c(=O)c(=O)[nH]c21,"[-0.3865, 0.14194, -0.333332, 0.713911, -0.546555, -0.55811, -0.004864, -0.100489, -0.179164, 0.163588, -0.1405, -0.208653, 0.01797, 0.060828, -0.321317, 0.435317, -0.519372, 0.438462, -0.512109, -0.324283, 0.054795, 0.122166, 0.129876, 0.118944, 0.135509, 0.137642, 0.422603, 0.123785, 0.131712, 0.131417, 0.328745, 0.326035]"
CN(C)c1ncc(OC2CC2)cc1Br,"[-0.217397, -0.159073, -0.222204, 0.241137, -0.346525, -0.009453, 0.22754, -0.241615, 0.164148, -0.267029, -0.262935, -0.23022, 0.016447, -0.081878, 0.106552, 0.105716, 0.071496, 0.094784, 0.108781, 0.07378, 0.111953, 0.073111, 0.121909, 0.131618, 0.120336, 0.133534, 0.135486]"
Cc1nnc(NC(=O)c2c(O)[nH]c3c(c2=O)CCCC3)s1,"[-0.388563, 0.213038, -0.250074, -0.30309, 0.298234, -0.378884, 0.574599, -0.529654, -0.427165, 0.518969, -0.498933, -0.374142, 0.2194, -0.151321, 0.413705, -0.519389, -0.133826, -0.125311, -0.11522, -0.197229, -0.016143, 0.146737, 0.139718, 0.139943, 0.327612, 0.396502, 0.343687, 0.088826, 0.084117, 0.0758, 0.073221, 0.076712, 0.076355, 0.100449, 0.101321]"
CC(C)c1cnoc1C1CNCCN1Cc1ccccc1,"[-0.359588, 0.114182, -0.360421, -0.084549, -0.020471, -0.238854, -0.081487, 0.129973, 0.036119, -0.030742, -0.432142, -0.006464, -0.051198, -0.202592, -0.077109, 0.087027, -0.157752, -0.09535, -0.115457, -0.09653, -0.137245, 0.10724, 0.10088, 0.107854, 0.044013, 0.105663, 0.107054, 0.108777, 0.139336, 0.063654, 0.052982, 0.082763, 0.2553, 0.045616, 0.073574, 0.074382, 0.053194, 0.063537, 0.080863, 0.106761, 0.102459, 0.102712, 0.101837, 0.100199]"
S=C1N(c2cc(OC)c(OC)cc2)CCCC1,"[-0.573821, 0.297927, -0.090264, 0.165918, -0.295343, 0.171934, -0.195834, -0.13112, 0.152426, -0.1949, -0.131599, -0.215507, -0.176003, -0.021587, -0.152638, -0.115737, -0.198651, 0.134679, 0.102141, 0.109966, 0.095976, 0.095409, 0.110252, 0.098528, 0.122265, 0.124344, 0.075056, 0.082876, 0.085315, 0.08939, 0.081057, 0.076908, 0.109486, 0.111149]"
C1=CC(Nc2ccc3nnc(C4CC4)n3n2)CCC1,"[-0.084362, -0.197507, 0.176761, -0.432425, 0.360286, -0.212586, -0.095306, 0.193872, -0.322983, -0.284962, 0.206804, -0.072297, -0.212035, -0.215019, 0.099518, -0.366923, -0.187359, -0.115328, -0.123365, 0.094707, 0.107374, 0.054707, 0.290417, 0.138344, 0.149745, 0.099858, 0.116439, 0.119294, 0.11667, 0.12037, 0.088525, 0.079774, 0.073702, 0.073026, 0.081165, 0.081102]"
Cn1nc(C(F)(F)F)c(CC(=O)O)c1-c1ccccc1,"[-0.249265, 0.197242, -0.306641, -0.110431, 0.772953, -0.245569, -0.247559, -0.25723, -0.027703, -0.288343, 0.704243, -0.557054, -0.541141, 0.022888, 0.043741, -0.120394, -0.091306, -0.095128, -0.091474, -0.136927, 0.127465, 0.119769, 0.140721, 0.137022, 0.135468, 0.420127, 0.109217, 0.109845, 0.106842, 0.107329, 0.111291]"
CNC(C)C(c1ncnc2sccc12)C(C)C,"[-0.173948, -0.421037, 0.184756, -0.396728, -0.123855, 0.254532, -0.399267, 0.253871, -0.403292, 0.18728, 0.049085, -0.157615, -0.138816, -0.075786, 0.127393, -0.371048, -0.368914, 0.082011, 0.096309, 0.066611, 0.247934, 0.046045, 0.109171, 0.108949, 0.112873, 0.068751, 0.082585, 0.157124, 0.126684, 0.045412, 0.106719, 0.104792, 0.101427, 0.104367, 0.098541, 0.107083]"
[O-][N+](=O)c1cc(C(=C)C[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1,"[-0.3804, 0.58529, -0.396677, 0.054317, -0.169449, 0.087272, 0.126079, -0.39409, -0.236701, 0.157373, -0.333056, 0.098843, 0.04784, -0.53974, 0.139504, -0.559623, 0.15811, -0.570936, 0.10599, -0.5485, -0.103982, -0.073683, -0.12456, 0.121361, 0.139529, 0.143875, 0.099206, 0.101249, 0.049017, 0.04164, 0.063644, 0.078699, 0.389286, 0.048357, 0.367689, 0.066689, 0.378478, 0.059405, 0.35236, 0.118452, 0.11963, 0.132215]"
CNc1[nH]c2c(c(=O)c1NC(C)=O)c(=O)n(C)c(=O)n2C,"[-0.162572, -0.429645, 0.285255, -0.355126, 0.351134, -0.359446, 0.388037, -0.51086, -0.044133, -0.393362, 0.632232, -0.484373, -0.561836, 0.523034, -0.505074, -0.193346, -0.206382, 0.574748, -0.562716, -0.149473, -0.219944, 0.096574, 0.103681, 0.080744, 0.274678, 0.313537, 0.308409, 0.146469, 0.151007, 0.157674, 0.115936, 0.122237, 0.124228, 0.119603, 0.146907, 0.122164]"
Fc1cc(/C=C/c2cc(OC[C@@H]3CCN3)cnc2Cl)ccn1,"[-0.179056, 0.457291, -0.313964, 0.184537, -0.129928, -0.101672, 0.040846, -0.220524, 0.225948, -0.247438, 0.016571, 0.148285, -0.217937, 0.018785, -0.505575, 0.00288, -0.368278, 0.217039, -0.141813, -0.217546, 0.133373, -0.465762, 0.162612, 0.127249, 0.115894, 0.139237, 0.070766, 0.078467, 0.056098, 0.090758, 0.092636, 0.064625, 0.053677, 0.263429, 0.117509, 0.134156, 0.096828]"
Cn1ncc(NC(=O)OC(C)(C)C)c1C(O)CN,"[-0.24656, 0.183707, -0.343334, -0.126295, 0.112762, -0.454047, 0.725535, -0.573137, -0.378365, 0.45864, -0.442097, -0.422845, -0.439906, -0.069392, 0.200015, -0.534688, -0.02116, -0.663449, 0.114765, 0.138207, 0.110229, 0.133985, 0.310135, 0.124688, 0.127465, 0.124119, 0.120804, 0.11978, 0.120484, 0.121613, 0.127172, 0.123673, 0.042202, 0.352242, 0.083763, 0.056662, 0.2936, 0.289029]"
Oc1oc(-c2ccc(F)cc2)nc1C1=NCCCCC1,"[-0.464117, 0.426744, -0.275137, 0.331172, -0.023106, -0.07044, -0.227296, 0.307159, -0.164231, -0.226754, -0.085043, -0.417889, -0.084123, 0.261456, -0.407881, 0.024184, -0.150558, -0.128182, -0.108587, -0.193698, 0.429002, 0.117152, 0.143804, 0.143013, 0.116245, 0.055097, 0.068183, 0.074723, 0.07161, 0.063963, 0.063082, 0.070272, 0.069577, 0.099462, 0.091142]"
CNCC(OC)c1c(OC)cc(C)c(Cl)c1C,"[-0.174506, -0.397107, -0.04546, 0.156984, -0.270388, -0.124565, -0.144444, 0.218554, -0.200161, -0.128873, -0.307357, 0.128814, -0.368551, -0.004599, -0.12421, 0.09236, -0.37572, 0.090652, 0.063878, 0.089405, 0.24632, 0.081266, 0.05316, 0.04256, 0.098342, 0.080291, 0.076466, 0.096507, 0.109548, 0.097124, 0.122536, 0.119285, 0.119427, 0.125125, 0.114506, 0.118486, 0.124346]"
Cc1ccccc1C(N)c1cc2c(c(C)c1C)NC(=O)CC2,"[-0.369183, 0.108247, -0.166136, -0.11018, -0.113344, -0.131809, 1.9e-05, 0.145835, -0.683843, -0.01898, -0.18606, 0.004724, 0.114752, 0.001889, -0.360267, 0.054868, -0.367009, -0.405791, 0.59156, -0.594009, -0.264242, -0.131532, 0.112392, 0.113646, 0.117803, 0.103761, 0.099872, 0.100793, 0.094708, 0.028074, 0.279393, 0.282312, 0.10361, 0.117427, 0.124875, 0.117362, 0.119536, 0.1147, 0.116491, 0.304277, 0.121524, 0.122544, 0.096796, 0.088594]"
COc1ccc(F)cc1C(=CCCCN)C(C)C,"[-0.134264, -0.203373, 0.195514, -0.210345, -0.219692, 0.273747, -0.173504, -0.267247, 0.003118, 0.021345, -0.1569, -0.119342, -0.14551, 0.080663, -0.708474, 0.099096, -0.362077, -0.359288, 0.095315, 0.108216, 0.094985, 0.118463, 0.139697, 0.140663, 0.087015, 0.076091, 0.07171, 0.066873, 0.070821, 0.055848, 0.025423, 0.283544, 0.279999, 0.051134, 0.102816, 0.106083, 0.102261, 0.099206, 0.103679, 0.106689]"
CCC1CCCCN1C(=O)c1ccc(C(C)N)o1,"[-0.319688, -0.136046, 0.134107, -0.181565, -0.120088, -0.139636, -0.025633, -0.181077, 0.4376, -0.562819, 0.088852, -0.214039, -0.264526, 0.154332, 0.187487, -0.375193, -0.702541, -0.166996, 0.10315, 0.103403, 0.095813, 0.083159, 0.070972, 0.053476, 0.079088, 0.088333, 0.068195, 0.070908, 0.071651, 0.080998, 0.073676, 0.067505, 0.150301, 0.149242, 0.063262, 0.111196, 0.112128, 0.116666, 0.288574, 0.285774]"
CC1(C)NC(=O)N(CC(O)CN2C(=O)NC(C)(C)C2=O)C1=O,"[-0.402891, 0.262175, -0.404093, -0.509719, 0.635441, -0.550525, -0.244013, -0.079218, 0.201371, -0.579904, -0.055999, -0.242545, 0.639627, -0.578665, -0.510736, 0.258248, -0.405063, -0.399995, 0.463763, -0.490919, 0.458644, -0.484579, 0.130475, 0.126261, 0.132565, 0.127088, 0.131646, 0.129969, 0.342828, 0.105673, 0.107334, 0.037365, 0.358287, 0.105435, 0.09009, 0.334444, 0.125236, 0.128581, 0.128115, 0.12404, 0.12758, 0.126582]"
CC(C)(C)N1C(=O)C2C3CC4C(OC1(C1CCCC1)C24)C3O,"[-0.40963, 0.384955, -0.416505, -0.411274, -0.304577, 0.502425, -0.535174, -0.186923, -0.097844, -0.319567, -0.272293, 0.064281, -0.245986, 0.331289, -0.068684, -0.150956, -0.116008, -0.112828, -0.152426, -0.055439, 0.24574, -0.577526, 0.121919, 0.112669, 0.110558, 0.121064, 0.120397, 0.109771, 0.110579, 0.117167, 0.114761, 0.100758, 0.103155, 0.130728, 0.131012, 0.139482, 0.118314, 0.073939, 0.075849, 0.073525, 0.063303, 0.065286, 0.061066, 0.06336, 0.07013, 0.078858, 0.085015, 0.05042, 0.381863]"
Nn1c(-c2ccccc2F)nc2cc3c(cc12)OCCO3,"[-0.528761, 0.067274, 0.262195, -0.105164, -0.094802, -0.122743, -0.053594, -0.233901, 0.28095, -0.150028, -0.485582, 0.150313, -0.255807, 0.129051, 0.151507, -0.291924, 0.04512, -0.239874, 0.016773, 0.015269, -0.243085, 0.294652, 0.288858, 0.116095, 0.109036, 0.107232, 0.142494, 0.150919, 0.14013, 0.074522, 0.093822, 0.095066, 0.073989]"
O=C(O)c1c2n(c3ccccc3c1=O)CCCS2,"[-0.537757, 0.653765, -0.536026, -0.353288, 0.18216, -0.074294, 0.172697, -0.198419, -0.052557, -0.110923, -0.073792, -0.103744, 0.406794, -0.511561, -0.021468, -0.145586, -0.171148, 0.013738, 0.387543, 0.119858, 0.110521, 0.113932, 0.117804, 0.087351, 0.097072, 0.098364, 0.104758, 0.101359, 0.122847]"
CC(CC(=O)NCc1ccc(F)cc1)=NCc1ccc(F)cc1,"[-0.425883, 0.374114, -0.351597, 0.587781, -0.586796, -0.43145, -0.01031, 0.045761, -0.113715, -0.227605, 0.300363, -0.166988, -0.22296, -0.107427, -0.414978, -0.020611, 0.055838, -0.113544, -0.229684, 0.293234, -0.172146, -0.228552, -0.115304, 0.134101, 0.130637, 0.140121, 0.126877, 0.131658, 0.306817, 0.070323, 0.080836, 0.117277, 0.143239, 0.139367, 0.113251, 0.081209, 0.065591, 0.111804, 0.13789, 0.137118, 0.114342]"
N#CC1=C(N)N(c2ccccc2)C(c2ccccc2)C1(C#N)C#N,"[-0.481571, 0.294463, -0.29695, 0.405595, -0.617172, -0.232151, 0.173529, -0.165961, -0.074792, -0.100083, -0.074961, -0.173167, 0.067507, 0.021156, -0.124922, -0.083414, -0.089367, -0.077568, -0.111265, 0.081339, 0.26057, -0.380208, 0.268473, -0.397292, 0.359652, 0.348605, 0.12621, 0.110299, 0.109415, 0.113063, 0.117085, 0.089353, 0.109434, 0.107317, 0.108154, 0.10812, 0.101507]"
Cn1c2c(c(=O)n(C)c1=O)C(c1ccccc1)(c1ccccc1)C(=O)O2,"[-0.204467, -0.130158, 0.359433, -0.352238, 0.511416, -0.516253, -0.206369, -0.19575, 0.578777, -0.558393, -0.016312, 0.056846, -0.130219, -0.089302, -0.0934, -0.089109, -0.130074, 0.064708, -0.153709, -0.09108, -0.100204, -0.087107, -0.116029, 0.579917, -0.421455, -0.270832, 0.122528, 0.138754, 0.122004, 0.116924, 0.114349, 0.12567, 0.107681, 0.108438, 0.102217, 0.104072, 0.106688, 0.109431, 0.104514, 0.102035, 0.105334, 0.110724]"
O=C(OC)C1C(c2ccccc2)(c2ccccc2)C1C(=O)OC,"[-0.520151, 0.611852, -0.2568, -0.125682, -0.22406, 0.067226, 0.056605, -0.138212, -0.088262, -0.105626, -0.089799, -0.132765, 0.051962, -0.129698, -0.093613, -0.10455, -0.08965, -0.136952, -0.222421, 0.61193, -0.520511, -0.257764, -0.125082, 0.111031, 0.100967, 0.104013, 0.138818, 0.109371, 0.102257, 0.104134, 0.103606, 0.104716, 0.104104, 0.105868, 0.103772, 0.103554, 0.110984, 0.139054, 0.101114, 0.110224, 0.104437]"
CN(C)C(=O)c1cncc(OC2CC2)c1C(C)(C)C,"[-0.23015, -0.10392, -0.219015, 0.473606, -0.550997, -0.103154, 0.038252, -0.313967, -0.052257, 0.175512, -0.207829, 0.156193, -0.261381, -0.271118, -0.022254, 0.250234, -0.390731, -0.388788, -0.386009, 0.110188, 0.095795, 0.11591, 0.120922, 0.101089, 0.105504, 0.09064, 0.097814, 0.069148, 0.132566, 0.119467, 0.131132, 0.126476, 0.122452, 0.103559, 0.11487, 0.110807, 0.110748, 0.10236, 0.110951, 0.105988, 0.109386]"
NC(=O)CC(CC(N)=O)c1c(Cl)cccc1Cl,"[-0.705837, 0.648736, -0.585681, -0.318449, 0.047955, -0.306061, 0.65504, -0.706279, -0.59244, -0.047838, 0.118078, -0.096125, -0.166302, -0.055717, -0.164722, 0.119586, -0.102754, 0.346604, 0.333604, 0.134451, 0.102516, 0.059341, 0.113092, 0.117702, 0.350151, 0.326498, 0.126967, 0.116471, 0.131412]"
Cc1cc(-c2csc(CC(C)(C)N)n2)ccc1F,"[-0.358517, 0.044661, -0.177223, 0.029474, 0.175277, -0.278564, 0.029692, 0.223362, -0.268208, 0.411797, -0.428392, -0.409564, -0.755423, -0.369959, -0.104456, -0.227654, 0.230675, -0.155477, 0.120322, 0.121493, 0.124377, 0.114148, 0.16347, 0.118744, 0.105043, 0.111016, 0.110829, 0.111857, 0.118834, 0.112594, 0.116507, 0.292462, 0.293857, 0.11264, 0.140308]"
Clc1cc(NC(=O)c2c(O)ccc(NC(=O)C=C)c2)ccc1,"[-0.14398, 0.173236, -0.27137, 0.270508, -0.417891, 0.550334, -0.521063, -0.161171, 0.304785, -0.488888, -0.236803, -0.129668, 0.198892, -0.443162, 0.576824, -0.576721, -0.181314, -0.226359, -0.166625, -0.205643, -0.054155, -0.193043, 0.139958, 0.301046, 0.411829, 0.136692, 0.11855, 0.32668, 0.123347, 0.139879, 0.141106, 0.133838, 0.130229, 0.113535, 0.126589]"
COC1OC(COC(C)=O)C(N(C)C(C)=O)C1OC(C)=O,"[-0.1225, -0.298237, 0.293285, -0.34067, 0.133767, 0.011462, -0.294964, 0.690403, -0.500954, -0.565476, 0.003553, -0.171539, -0.225274, 0.575127, -0.468175, -0.591494, 0.072097, -0.31433, 0.697647, -0.498252, -0.549023, 0.087595, 0.085609, 0.102138, 0.04701, 0.057951, 0.096523, 0.08573, 0.158542, 0.148107, 0.162437, 0.097115, 0.117819, 0.107264, 0.104941, 0.14443, 0.146498, 0.151447, 0.084962, 0.161502, 0.15266, 0.163268]"
S=C1N(C)/C(=C\C=C2/N(C)CCC2)C(=O)N1C,"[-0.524785, 0.287988, -0.044443, -0.19604, -0.037942, -0.07875, -0.310671, 0.195219, -0.044072, -0.219192, -0.034236, -0.133918, -0.184374, 0.441831, -0.524003, -0.129466, -0.189315, 0.108782, 0.115237, 0.112478, 0.10873, 0.113752, 0.111778, 0.109746, 0.101412, 0.065893, 0.067966, 0.08476, 0.081376, 0.099137, 0.100854, 0.11123, 0.110165, 0.122871]"
CCC(C(=O)OC(C)C)n1c(C(C)C)ccc(C#N)c1=O,"[-0.326758, -0.112482, -0.032285, 0.547666, -0.50844, -0.28682, 0.30114, -0.403109, -0.409209, -0.12591, 0.227971, 0.054215, -0.357797, -0.367523, -0.258365, -0.000761, -0.134456, 0.299096, -0.460168, 0.466791, -0.531628, 0.108333, 0.107841, 0.10411, 0.076036, 0.093945, 0.127871, 0.046373, 0.123609, 0.121471, 0.120831, 0.119119, 0.128663, 0.12133, 0.053313, 0.114269, 0.111897, 0.120693, 0.119789, 0.118583, 0.11356, 0.136539, 0.130657]"
COc1c(N)cc(C)cc1-n1nc2ccccc2n1,"[-0.134431, -0.225351, 0.063972, 0.215972, -0.646961, -0.280808, 0.183538, -0.36835, -0.261855, 0.050522, 0.29663, -0.314984, 0.11968, -0.149699, -0.097221, -0.091684, -0.152812, 0.125345, -0.342339, 0.086112, 0.094451, 0.109636, 0.323183, 0.325356, 0.125615, 0.121632, 0.119595, 0.116637, 0.122844, 0.12327, 0.109377, 0.109047, 0.124081]"
CSc1nc(N)c(I)c(N)n1,"[-0.344642, -0.063819, 0.379692, -0.53656, 0.481173, -0.640833, -0.317444, -0.050434, 0.477615, -0.644106, -0.51428, 0.135425, 0.134901, 0.15194, 0.325984, 0.350433, 0.349054, 0.325898]"
COc1cc(OC)nc(Sc2cccc(C)c2C(=O)O)n1,"[-0.12007, -0.209272, 0.477821, -0.45693, 0.479452, -0.210753, -0.127585, -0.524119, 0.39183, -0.085241, 0.068286, -0.133219, -0.066724, -0.148362, 0.160251, -0.382823, -0.13801, 0.670386, -0.534506, -0.552515, -0.499036, 0.103536, 0.101101, 0.102436, 0.172503, 0.103939, 0.108309, 0.103953, 0.117879, 0.108392, 0.114196, 0.127246, 0.126935, 0.124739, 0.425975]"
CC(=O)c1c(C)oc(N)c1-c1ccccc1C(F)(F)F,"[-0.464508, 0.534475, -0.483957, -0.242016, 0.280189, -0.411523, -0.23249, 0.380504, -0.68298, -0.213193, 0.126437, -0.13215, -0.077824, -0.096022, -0.08421, -0.168145, 0.758012, -0.235879, -0.262431, -0.254604, 0.142845, 0.140798, 0.137539, 0.146508, 0.133582, 0.134745, 0.340861, 0.344137, 0.114272, 0.10661, 0.108659, 0.111762]"
CN(c1ccccc1)c1nc(=O)[nH]c2ccccc12,"[-0.20864, -0.152731, 0.175236, -0.174803, -0.072558, -0.111424, -0.079177, -0.178186, 0.366724, -0.548196, 0.691129, -0.604248, -0.443423, 0.253152, -0.211883, -0.049274, -0.132086, -0.076935, -0.129524, 0.115762, 0.114548, 0.10417, 0.121968, 0.106592, 0.106243, 0.107514, 0.126152, 0.336571, 0.127956, 0.107868, 0.111786, 0.099715]"
CCc1cc(C(N)CO)cc(CC)c1I,"[-0.315566, -0.117525, 0.098701, -0.200196, 0.065827, 0.137629, -0.711256, 0.047708, -0.547878, -0.207755, 0.098863, -0.115169, -0.318391, -0.064758, -0.089822, 0.101424, 0.104915, 0.094499, 0.071962, 0.083978, 0.106962, 0.059891, 0.283259, 0.291077, 0.047096, 0.047987, 0.372694, 0.114365, 0.085892, 0.071053, 0.094835, 0.102734, 0.104966]"
COc1ccc(C(C(=O)O)C(C(=O)O)c2ccccc2)cc1,"[-0.130835, -0.217972, 0.259788, -0.209357, -0.112474, 0.054097, -0.16182, 0.671237, -0.559779, -0.538459, -0.193025, 0.652219, -0.516312, -0.536352, 0.069506, -0.144992, -0.085629, -0.101391, -0.085547, -0.137952, -0.110473, -0.237409, 0.110264, 0.095042, 0.095695, 0.128421, 0.110514, 0.107698, 0.423037, 0.112154, 0.414265, 0.110934, 0.105858, 0.105814, 0.107464, 0.112064, 0.113148, 0.120558]"
CC12CN3CC(C)(CN(C1)C3c1cc3ccccc3nc1Cl)C2=O,"[-0.369709, 0.034207, -0.072526, -0.229973, -0.077905, 0.037734, -0.37291, -0.079861, -0.254294, -0.073331, 0.160463, -0.054561, -0.102988, 0.026042, -0.130461, -0.100495, -0.074664, -0.163774, 0.216785, -0.411248, 0.280093, -0.125882, 0.384083, -0.455405, 0.113616, 0.114354, 0.114903, 0.088236, 0.08136, 0.084625, 0.087318, 0.112437, 0.114551, 0.115352, 0.087334, 0.087348, 0.077829, 0.087709, 0.069936, 0.118012, 0.113623, 0.109918, 0.108239, 0.123877]"
Cc1nn(Cc2cccnc2)c(C(F)(F)F)c1C#N,"[-0.390625, 0.24391, -0.335882, 0.185152, -0.093612, 0.017891, -0.081374, -0.132182, 0.093914, -0.330553, 0.041029, -0.121974, 0.762648, -0.22373, -0.242501, -0.238923, -0.113112, 0.302816, -0.432382, 0.14522, 0.142334, 0.141913, 0.109795, 0.127249, 0.116618, 0.123536, 0.088123, 0.094702]"
O=C1N(CNc2c(=O)[nH]c(C)c(CC)c2)C(=O)c2c1cccc2,"[-0.468864, 0.503775, -0.293728, 0.129726, -0.400318, 0.060187, 0.470518, -0.601811, -0.374456, 0.219645, -0.401208, -0.043297, -0.096057, -0.32212, -0.190877, 0.493158, -0.471429, -0.067417, -0.070346, -0.072972, -0.07716, -0.076501, -0.075328, 0.092462, 0.093734, 0.268344, 0.325814, 0.129289, 0.132518, 0.131782, 0.070883, 0.079166, 0.096242, 0.1071, 0.096549, 0.122008, 0.125476, 0.115948, 0.115112, 0.124452]"
Cc1[nH]c2nc(C(F)(F)F)nn2c(=O)c1Br,"[-0.416612, 0.324145, -0.34167, 0.437208, -0.478104, 0.127167, 0.74994, -0.227554, -0.23923, -0.238642, -0.26226, -0.019128, 0.484821, -0.461509, -0.207973, -0.039752, 0.143041, 0.15752, 0.156783, 0.35181]"
S=c1n(/N=C/C(=C\c2ccccc2)C)c(C)n[nH]1,"[-0.551202, 0.295108, -0.004563, -0.19619, 0.098036, 0.109468, -0.212694, 0.108004, -0.150825, -0.091046, -0.102184, -0.085903, -0.142946, -0.367866, 0.317002, -0.419362, -0.31957, -0.178428, 0.099041, 0.121661, 0.110695, 0.103726, 0.103242, 0.105513, 0.107515, 0.126191, 0.12415, 0.127724, 0.159324, 0.146181, 0.125934, 0.334265]"
Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C,"[-0.388016, 0.185962, -0.127036, -0.087475, -0.232486, -0.226524, 1.276166, -0.596903, -0.595035, -0.65102, 0.41383, -0.522344, -0.140534, 0.171916, -0.172101, -0.079675, -0.117083, -0.079011, -0.188995, -0.0314, -0.239694, 0.141809, 0.141654, 0.143849, 0.113453, 0.110659, 0.10123, 0.154398, 0.149899, 0.464001, 0.12845, 0.104868, 0.101646, 0.103783, 0.115786, 0.109169, 0.121184, 0.12162]"
OC(c1ccccc1)(c1cccnc1)C(Cl)(Cl)Cl,"[-0.533645, 0.196897, -0.001653, -0.133211, -0.081723, -0.093904, -0.091854, -0.118079, -0.031198, -0.073849, -0.138254, 0.095976, -0.344442, 0.079275, 0.238497, -0.102661, -0.10759, -0.094717, 0.3898, 0.095828, 0.10703, 0.105574, 0.109524, 0.116051, 0.110799, 0.119158, 0.085116, 0.097252]"
NC(=O)C(Nc1ncnc2c1oc1ccccc21)C1CCOC1,"[-0.685852, 0.578991, -0.57245, -0.000956, -0.368934, 0.324979, -0.44969, 0.255978, -0.423915, 0.158569, 0.010908, -0.17988, 0.217796, -0.201779, -0.071028, -0.121429, -0.084925, -0.077593, -0.03095, -0.189829, 0.076782, -0.316089, 0.037438, 0.338081, 0.352617, 0.09721, 0.29903, 0.081406, 0.142381, 0.111686, 0.110945, 0.11943, 0.069996, 0.08579, 0.08394, 0.056832, 0.041617, 0.052231, 0.070668]"
O=C1C(=C)[C@@H]2[C@@H](O)C[C@@H]3[C@@]1([C@H](O)C[C@H]1[C@@]3(C)CCC[C@@]1(CO)C)C2,"[-0.454434, 0.400652, 0.001152, -0.28443, -0.061923, 0.243209, -0.569112, -0.244028, -0.035421, -0.058533, 0.220904, -0.563264, -0.239927, -0.060482, 0.140949, -0.388112, -0.182954, -0.116028, -0.176417, 0.117834, 0.060537, -0.542569, -0.386512, -0.204536, 0.14465, 0.142637, 0.087279, 0.020568, 0.380369, 0.093669, 0.087299, 0.053002, 0.052845, 0.364757, 0.086126, 0.087926, 0.054876, 0.106926, 0.104169, 0.107931, 0.075705, 0.076794, 0.071869, 0.066153, 0.062893, 0.078701, 0.03749, 0.071849, 0.361348, 0.107335, 0.104362, 0.108908, 0.085714, 0.099294]"
O=C(OCc1nc2sccn2c1Br)C1CC1,"[-0.547184, 0.594108, -0.294759, 0.042427, 0.109823, -0.458208, 0.216104, 0.081889, -0.219873, -0.01658, -0.014158, -0.003448, -0.030243, -0.16512, -0.200992, -0.207272, 0.091286, 0.103785, 0.175584, 0.136804, 0.117698, 0.121543, 0.123885, 0.121474, 0.12143]"
CSc1nc2ccccc2c(=O)n1C1CCOC(C)(C)C1,"[-0.339503, -0.027948, 0.296518, -0.452577, 0.238235, -0.171974, -0.062812, -0.115115, -0.074554, -0.142464, 0.492787, -0.522093, -0.178786, 0.13854, -0.238085, 0.078795, -0.331195, 0.387307, -0.420514, -0.43387, -0.287188, 0.139494, 0.139172, 0.156161, 0.121551, 0.10928, 0.110516, 0.10992, 0.066658, 0.0776, 0.104349, 0.070916, 0.046919, 0.119808, 0.119712, 0.119466, 0.127581, 0.123556, 0.114283, 0.079142, 0.110413]"
COc1ccc(OCc2nn3c(=O)c4ccccc4nc3n2N)cc1,"[-0.131103, -0.224638, 0.233949, -0.193461, -0.220014, 0.2287, -0.227855, -0.008932, 0.258498, -0.295501, -0.045371, 0.484014, -0.500759, -0.154053, -0.076602, -0.114276, -0.062243, -0.171994, 0.247235, -0.516165, 0.358192, -0.014193, -0.514477, -0.180413, -0.21886, 0.09424, 0.093951, 0.107962, 0.132267, 0.122552, 0.096437, 0.102021, 0.116643, 0.108569, 0.109761, 0.122808, 0.294624, 0.300374, 0.135533, 0.122579]"
O=C(NC(O)C(=O)O)c1c(Cl)cccc1Cl,"[-0.537239, 0.55136, -0.442796, 0.271579, -0.564967, 0.594864, -0.544072, -0.517971, -0.167769, 0.146874, -0.094537, -0.16676, -0.042825, -0.162996, 0.151609, -0.093307, 0.31841, 0.085205, 0.393591, 0.437748, 0.134449, 0.117473, 0.132078]"
CCc1c(C)nc2n(c1=O)CN(CCO)CN2c1cccc(C)c1C,"[-0.325523, -0.076634, -0.209741, 0.308195, -0.390776, -0.506944, 0.446396, -0.207066, 0.474687, -0.561993, 0.079431, -0.233657, -0.081188, 0.090656, -0.546994, 0.073534, -0.233326, 0.122397, -0.185124, -0.094868, -0.171544, 0.109316, -0.369971, 0.039467, -0.357191, 0.100547, 0.105583, 0.096947, 0.072084, 0.078037, 0.129164, 0.131084, 0.127122, 0.05891, 0.097252, 0.08428, 0.076433, 0.046566, 0.069376, 0.372476, 0.053823, 0.09213, 0.112645, 0.104545, 0.102849, 0.11722, 0.119188, 0.116351, 0.112687, 0.113102, 0.118062]"
COc1cc(OC)c(-c2cc(C(C)=O)c(C)s2)cc1OC,"[-0.131744, -0.178205, 0.177782, -0.36691, 0.231061, -0.206881, -0.129225, -0.05647, 0.030052, -0.192759, -0.133907, 0.545896, -0.472337, -0.49377, 0.07646, -0.363894, 0.004077, -0.212817, 0.111697, -0.213448, -0.130183, 0.100124, 0.100458, 0.110808, 0.124259, 0.097788, 0.111134, 0.098014, 0.138812, 0.138217, 0.143538, 0.149901, 0.131821, 0.132816, 0.125471, 0.134039, 0.083245, 0.093691, 0.091388]"
CCOC(=O)C=C(N1CCC[C@H]1C(=O)O)C(F)(F)F,"[-0.376287, 0.127142, -0.293338, 0.645918, -0.533084, -0.328356, 0.007864, -0.152314, -0.023089, -0.132514, -0.155033, -0.012838, 0.635795, -0.534974, -0.534787, 0.736862, -0.248752, -0.246163, -0.244197, 0.118771, 0.11462, 0.123273, 0.069429, 0.063762, 0.167135, 0.05219, 0.088876, 0.081955, 0.087607, 0.089295, 0.091657, 0.090536, 0.423038]"
O=C(NC1C(O)C2(C)OC(Oc3c2cc(C)cc3)C1)C,"[-0.605922, 0.63915, -0.463751, 0.118067, 0.097626, -0.529322, 0.251142, -0.409411, -0.357404, 0.364416, -0.310137, 0.215449, -0.114277, -0.167953, 0.138165, -0.370293, -0.151347, -0.194952, -0.285981, -0.477541, 0.303493, 0.060002, 0.067353, 0.381141, 0.12965, 0.134309, 0.128782, 0.020203, 0.11627, 0.114823, 0.115166, 0.114798, 0.109664, 0.132613, 0.116536, 0.117543, 0.152891, 0.150403, 0.148636]"
O(c1ccc(CNc2ncnc(-c3occc3)c2N(C)C)cc1)C,"[-0.219581, 0.257903, -0.243754, -0.107121, 0.041911, -0.013308, -0.368008, 0.342566, -0.453041, 0.259309, -0.443049, 0.142731, 0.158169, -0.140316, 0.019954, -0.196762, -0.212146, -0.039581, -0.112727, -0.224749, -0.2257, -0.12951, -0.21966, -0.129078, 0.120345, 0.105944, 0.077562, 0.084615, 0.273645, 0.076773, 0.122132, 0.145182, 0.151329, 0.078573, 0.099894, 0.105166, 0.087093, 0.100571, 0.09625, 0.105395, 0.12842, 0.108412, 0.093721, 0.094526]"
Cc1csc(CC(=O)Cc2ccc(Cl)cc2Cl)n1,"[-0.389626, 0.279915, -0.296316, 0.033034, 0.223816, -0.319569, 0.521672, -0.461323, -0.304682, 0.046432, -0.109217, -0.165482, 0.171291, -0.121691, -0.221099, 0.110079, -0.089092, -0.414737, 0.129261, 0.129008, 0.129641, 0.165924, 0.160378, 0.122491, 0.140533, 0.122414, 0.123282, 0.134816, 0.148844]"
CC(C)(O)C1=CCC23COC(C2)C(O)(C(=O)O)CCC13,"[-0.405526, 0.405478, -0.434367, -0.587549, -0.046888, -0.169078, -0.171047, 0.105602, 0.016088, -0.310611, 0.136066, -0.244829, 0.153475, -0.563437, 0.606647, -0.531742, -0.547047, -0.176464, -0.158577, -0.041526, 0.119671, 0.122788, 0.119727, 0.120829, 0.118537, 0.124237, 0.367263, 0.106199, 0.081954, 0.085312, 0.063018, 0.064517, 0.050399, 0.099464, 0.102666, 0.382255, 0.427863, 0.096573, 0.09064, 0.078358, 0.082107, 0.060957]"
C#CCN1C(=N)[C@@H](c2ccccc2Br)N=C1C,"[-0.37208, 0.002766, 0.02564, -0.206252, 0.385912, -0.728917, 0.03675, 0.02631, -0.131446, -0.096343, -0.077278, -0.143481, 0.062045, -0.106334, -0.544758, 0.418702, -0.426381, 0.257769, 0.114287, 0.116661, 0.327448, 0.115453, 0.122939, 0.114148, 0.120134, 0.12713, 0.151191, 0.157712, 0.150272]"
O=C1N(CCC(=O)C[N+](CC)(CC)C)C(=O)CC1,"[-0.520203, 0.544301, -0.229683, 0.008855, -0.298224, 0.512742, -0.421303, -0.228878, 0.190001, -0.014354, -0.362187, -0.022731, -0.35465, -0.269525, 0.543845, -0.519431, -0.258159, -0.259256, 0.092763, 0.091955, 0.142322, 0.142396, 0.14721, 0.146689, 0.10622, 0.106073, 0.146616, 0.121356, 0.125276, 0.11487, 0.10091, 0.122782, 0.146698, 0.121008, 0.150448, 0.146514, 0.142681, 0.134406, 0.13717, 0.136839, 0.135636]"
O(c1c(OC)cc2c(c1)N=C(N)C21CCCCC1)C,"[-0.197945, 0.155152, 0.125969, -0.202648, -0.128828, -0.256104, -0.047847, 0.19298, -0.30961, -0.551082, 0.418356, -0.659235, 0.033538, -0.159018, -0.116239, -0.124629, -0.117668, -0.15727, -0.129744, 0.093733, 0.106931, 0.092475, 0.100883, 0.129759, 0.340509, 0.347237, 0.084558, 0.069922, 0.07132, 0.068984, 0.065673, 0.066559, 0.072212, 0.068421, 0.06999, 0.084271, 0.095487, 0.096126, 0.106822]"
[O-][n+]1onc(-c2ccccc2)c1C=NNC(=O)N1CCOCC1,"[-0.37054, 0.401483, -0.040125, -0.224415, 0.109425, 0.046941, -0.124188, -0.089158, -0.084458, -0.087151, -0.115311, -0.033289, -0.007674, -0.103951, -0.302625, 0.607003, -0.53804, -0.268938, -0.064301, 0.045413, -0.305686, 0.04814, -0.05603, 0.109055, 0.111228, 0.107104, 0.112962, 0.115997, 0.107003, 0.29079, 0.072889, 0.092573, 0.078302, 0.056538, 0.051639, 0.078887, 0.093373, 0.079136]"
CC1=CC(C)(C)Nc2c(C(=O)N3CCN(C)CC3)cc(C)cc21,"[-0.368699, 0.120351, -0.249254, 0.366006, -0.415866, -0.415454, -0.416472, 0.196737, -0.158648, 0.477859, -0.585007, -0.144723, -0.055868, -0.051338, -0.186698, -0.231965, -0.049028, -0.038291, -0.17014, 0.116993, -0.363777, -0.188985, -0.052911, 0.115586, 0.116508, 0.118059, 0.112509, 0.11929, 0.115235, 0.118862, 0.119567, 0.11555, 0.11377, 0.2779, 0.085684, 0.070354, 0.060767, 0.087641, 0.10144, 0.098208, 0.07272, 0.054656, 0.07651, 0.090739, 0.076783, 0.108033, 0.111958, 0.107214, 0.112727, 0.106906]"
O=C1O[C@@]2(C)[C@H](c3c1c(O)cc(OC)c3)C[C@H](O)[C@@H](O)C2,"[-0.540341, 0.60554, -0.347207, 0.328712, -0.429284, -0.102322, 0.128993, -0.286544, 0.381888, -0.459014, -0.418033, 0.323528, -0.198352, -0.131459, -0.308851, -0.200156, 0.191174, -0.575534, 0.18534, -0.585936, -0.294809, 0.134892, 0.126332, 0.122457, 0.093471, 0.39971, 0.144765, 0.113164, 0.101635, 0.100615, 0.133763, 0.094901, 0.098959, 0.04403, 0.382295, 0.037541, 0.390429, 0.108102, 0.105606]"
COc1cc(C)c(CCC(C)(C)CN)c(OC)c1,"[-0.125366, -0.215831, 0.286667, -0.352982, 0.146435, -0.369676, -0.091925, -0.132902, -0.184985, 0.204, -0.380068, -0.381768, 0.019858, -0.680658, 0.231724, -0.186205, -0.134656, -0.384228, 0.094262, 0.091695, 0.105619, 0.114342, 0.120827, 0.113181, 0.119732, 0.078025, 0.073534, 0.065761, 0.070415, 0.098627, 0.106745, 0.096746, 0.105512, 0.103874, 0.104509, 0.028535, 0.052656, 0.269569, 0.280682, 0.107651, 0.097643, 0.097174, 0.135247]"
Cn1ccnc1-c1nc(CN)sc1C1CCCCC1,"[-0.224693, 0.049331, -0.148961, -0.049725, -0.438003, 0.215031, 0.062922, -0.38856, 0.173535, 0.013343, -0.677758, 0.014156, -0.03001, 0.013648, -0.147748, -0.123494, -0.121856, -0.123445, -0.147251, 0.122358, 0.109627, 0.12178, 0.129976, 0.115982, 0.067993, 0.085167, 0.285715, 0.285343, 0.071943, 0.070496, 0.075016, 0.070083, 0.058013, 0.065844, 0.066318, 0.071706, 0.056856, 0.076072, 0.073249]"
CC12CC(=O)CC1(C)c1c(nc3ccccc3c1N)C2,"[-0.382216, 0.165175, -0.329391, 0.545002, -0.511199, -0.327695, 0.143836, -0.381829, -0.201607, 0.257137, -0.47997, 0.215947, -0.165909, -0.088168, -0.109378, -0.12621, -0.08182, 0.264238, -0.628039, -0.254245, 0.105099, 0.115591, 0.112544, 0.128257, 0.127996, 0.125901, 0.13267, 0.101171, 0.117198, 0.119456, 0.116626, 0.106149, 0.104841, 0.097485, 0.325048, 0.324332, 0.105575, 0.110404]"
COCc1nc(-c2ccccn2)[nH]c(=O)c1CC1CC1,"[-0.139038, -0.240212, 0.008706, 0.214989, -0.464191, 0.353686, 0.145529, -0.138124, -0.03482, -0.138482, 0.103044, -0.349813, -0.377742, 0.52553, -0.5685, -0.127238, -0.155935, 0.005179, -0.244095, -0.245101, 0.085974, 0.103649, 0.078347, 0.072432, 0.067107, 0.122877, 0.119243, 0.123151, 0.089347, 0.319722, 0.090855, 0.088515, 0.079784, 0.109581, 0.108508, 0.099128, 0.108407]"
CCOC(=O)C1CCCN(C(=O)c2ccc3c(c2)N(C)CCS3)C1,"[-0.367445, 0.124863, -0.30069, 0.594802, -0.539647, -0.13593, -0.134085, -0.145495, -0.02387, -0.179546, 0.475012, -0.548179, -0.021777, -0.15108, -0.122004, -0.027712, 0.143576, -0.220066, -0.125665, -0.224107, -0.021775, -0.165464, -0.099356, -0.040654, 0.115427, 0.115745, 0.116961, 0.062816, 0.06373, 0.099742, 0.08577, 0.083691, 0.076584, 0.088408, 0.062144, 0.071874, 0.114903, 0.115752, 0.113064, 0.092271, 0.110507, 0.108916, 0.090335, 0.065455, 0.106788, 0.122896, 0.078318, 0.094197]"
Clc1ncc(CN2C(NC#N)=NCC(OC)(OC)C2)cc1,"[-0.138164, 0.296652, -0.367652, 0.073323, 0.034082, -0.068543, -0.231864, 0.45348, -0.409848, 0.452561, -0.526398, -0.441385, -0.092746, 0.381747, -0.300842, -0.123004, -0.300596, -0.127507, -0.135167, -0.074205, -0.195408, 0.095562, 0.090426, 0.081327, 0.345355, 0.099997, 0.09796, 0.105749, 0.077975, 0.090061, 0.086683, 0.087294, 0.107672, 0.098244, 0.106679, 0.126155, 0.144345]"
FC[C@]12OC(c3c4c(ccc3)cccc4)=N[C@H]1CC(=O)O2,"[-0.15983, -0.007243, 0.349986, -0.329014, 0.413181, -0.056314, 0.052443, 0.066543, -0.11751, -0.102345, -0.092416, -0.141473, -0.096479, -0.084847, -0.141837, -0.469289, 0.086273, -0.330041, 0.647093, -0.510495, -0.337191, 0.089964, 0.088623, 0.114871, 0.115858, 0.122072, 0.11106, 0.10817, 0.108465, 0.100065, 0.091968, 0.157516, 0.152172]"
CC1CCCC(C)N1c1ncc(N)cc1Br,"[-0.387733, 0.171908, -0.179057, -0.113478, -0.178084, 0.183787, -0.400948, -0.281692, 0.246606, -0.354548, -0.024549, 0.260576, -0.670273, -0.227972, 0.007383, -0.087626, 0.094187, 0.118234, 0.117614, 0.009336, 0.077103, 0.078626, 0.067944, 0.068055, 0.075816, 0.072852, 0.043799, 0.105447, 0.104548, 0.112688, 0.096121, 0.331868, 0.326223, 0.135239]"
CCC(N)C(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1,"[-0.32358, -0.132958, 0.090118, -0.703984, 0.468925, -0.528794, -0.136056, -0.218591, -0.136519, 0.392783, -0.422483, 0.244434, -0.187522, -0.141988, 0.12952, -0.237338, 0.550895, -0.569455, -0.410776, 0.100501, 0.097962, 0.100481, 0.067877, 0.076216, 0.04957, 0.286826, 0.285281, 0.110381, 0.118115, 0.101498, 0.113926, 0.107897, 0.151403, 0.161716, 0.34372]"
FC(F)(F)c1cc([N+]([O-])=O)c(N2CC(=O)N3C(OCCC3)C2)cc1,"[-0.254851, 0.76525, -0.241389, -0.253412, -0.127882, -0.109251, -0.005321, 0.590075, -0.354575, -0.366116, 0.154918, -0.181324, -0.165383, 0.492992, -0.556085, -0.256158, 0.264293, -0.318399, 0.07664, -0.19622, 0.004447, -0.126473, -0.14937, -0.050384, 0.141489, 0.127813, 0.120422, 0.028904, 0.067999, 0.051589, 0.0866, 0.109816, 0.081678, 0.074971, 0.107299, 0.107197, 0.127883, 0.130317]"
COC(=O)c1cc(C)nc2nc(SCc3cnn(C)c3)[nH]c(=O)c12,"[-0.123577, -0.250936, 0.573613, -0.508284, 0.027662, -0.236626, 0.368817, -0.414395, -0.437717, 0.398777, -0.480589, 0.372056, -0.091544, -0.143435, -0.003644, -0.074968, -0.33679, 0.227143, -0.25292, -0.150927, -0.402912, 0.562418, -0.524114, -0.215518, 0.103956, 0.112373, 0.109555, 0.144564, 0.138497, 0.133724, 0.138284, 0.121642, 0.126845, 0.13048, 0.120108, 0.119889, 0.135244, 0.141595, 0.341651]"
COc1ccc(Cl)cc1C1(C)CNCCOC1,"[-0.137476, -0.171963, 0.204105, -0.219889, -0.143598, 0.136893, -0.159317, -0.202616, -0.030595, 0.12068, -0.380365, -0.041176, -0.413686, -0.029205, 0.052678, -0.291082, 0.009325, 0.097554, 0.097558, 0.112223, 0.123723, 0.126592, 0.118188, 0.096, 0.11264, 0.11004, 0.044406, 0.075917, 0.244174, 0.080137, 0.054754, 0.053636, 0.045936, 0.036917, 0.06689]"
NCC1N=C(c2ccccc2F)c2ccccc2NC1=O,"[-0.725668, 0.03643, -0.008751, -0.386452, 0.237038, -0.103238, -0.100931, -0.121813, -0.060394, -0.235565, 0.267397, -0.154048, -0.087016, -0.097938, -0.114387, -0.063975, -0.192712, 0.213208, -0.411215, 0.540472, -0.559947, 0.297587, 0.288718, 0.065328, 0.072131, 0.090179, 0.123469, 0.116216, 0.118105, 0.150102, 0.112054, 0.117222, 0.115231, 0.13492, 0.328244]"
CC1Sc2c(nc(Cc3ccccc3C(=O)O)[nH]c2=O)C1C,"[-0.36988, 0.060888, -0.093952, -0.204224, 0.22619, -0.481317, 0.429343, -0.279714, 0.119001, -0.139267, -0.064724, -0.101172, -0.087232, -0.120879, 0.656003, -0.539493, -0.528729, -0.394308, 0.54354, -0.570217, -0.005599, -0.349358, 0.116847, 0.116264, 0.114049, 0.078638, 0.123112, 0.129418, 0.114762, 0.112017, 0.113784, 0.11623, 0.426774, 0.311947, 0.086055, 0.111571, 0.11038, 0.113251]"
Clc1c2c(ccc1)-c1[nH]c(=O)c3nccn3c1C2,"[-0.114882, 0.103378, 0.018025, 0.004369, -0.144526, -0.073251, -0.16686, 0.098428, -0.363074, 0.477515, -0.534893, 0.110216, -0.380927, -0.008379, -0.115223, 0.041411, 0.051229, -0.225169, 0.117096, 0.116729, 0.127283, 0.335968, 0.125295, 0.140772, 0.130053, 0.129416]"
CCc1noc2nc(C)n(CC(=O)NCc3ccccn3)c(=O)c12,"[-0.31301, -0.126492, 0.243785, -0.266728, -0.091191, 0.39772, -0.503841, 0.465944, -0.44644, -0.153701, -0.157735, 0.547902, -0.568235, -0.39517, -0.038594, 0.23779, -0.195656, -0.03003, -0.155203, 0.098852, -0.36529, 0.520472, -0.527827, -0.327614, 0.103099, 0.105646, 0.106024, 0.102356, 0.103973, 0.158331, 0.145676, 0.157162, 0.126691, 0.116928, 0.292581, 0.087321, 0.090769, 0.127254, 0.115402, 0.122441, 0.088641]"
Cc1ccccc1S(=O)(=O)N(CCN)C(C)(C)C,"[-0.395026, 0.183347, -0.158004, -0.065431, -0.103207, -0.074851, -0.166174, 1.121903, -0.572332, -0.57753, -0.364349, -0.030642, 0.043054, -0.688959, 0.371335, -0.424658, -0.40521, -0.419432, 0.132383, 0.116991, 0.124206, 0.115995, 0.109605, 0.114514, 0.117531, 0.075973, 0.073139, 0.044319, 0.063778, 0.280933, 0.283151, 0.120598, 0.115928, 0.125464, 0.116665, 0.124424, 0.115983, 0.123096, 0.115145, 0.116344]"
Nc1cccc(-c2c(Cl)ccc3cnccc23)c1,"[-0.668121, 0.317319, -0.243343, -0.065633, -0.201652, 0.092639, -0.04381, 0.121158, -0.112582, -0.151109, -0.111009, 0.012943, 0.07168, -0.348181, 0.074578, -0.181752, 0.072105, -0.278456, 0.323246, 0.323991, 0.116849, 0.104908, 0.107613, 0.128455, 0.120802, 0.086234, 0.089446, 0.116788, 0.124895]"
CCNC(=O)N1c2ccccc2COC12C(=O)N(C)c1ccccc12,"[-0.361477, 0.093855, -0.436123, 0.635488, -0.568742, -0.311819, 0.16968, -0.196134, -0.083023, -0.127106, -0.126581, -0.030434, 0.049052, -0.297063, 0.25054, 0.434747, -0.487634, -0.119009, -0.199796, 0.155949, -0.19416, -0.071826, -0.132116, -0.088338, -0.111943, 0.110889, 0.111025, 0.118642, 0.076434, 0.061466, 0.299455, 0.112647, 0.107998, 0.106853, 0.114645, 0.065745, 0.095569, 0.124555, 0.109038, 0.111275, 0.119543, 0.102887, 0.104885, 0.100458]"
CC(C)(C)c1cc(C(O)(C(=O)O)C(=O)O)cc(C(C)(C)C)c1O,"[-0.384495, 0.260568, -0.386315, -0.385768, -0.050221, -0.162771, -0.00054, 0.062776, -0.496043, 0.604204, -0.527749, -0.519577, 0.62216, -0.501737, -0.542351, -0.16022, -0.088779, 0.24124, -0.378749, -0.391684, -0.391389, 0.235666, -0.455512, 0.110084, 0.109467, 0.110422, 0.10108, 0.104313, 0.108607, 0.103103, 0.108625, 0.10229, 0.102739, 0.385557, 0.429637, 0.435139, 0.108088, 0.113833, 0.112416, 0.114143, 0.120269, 0.115354, 0.100073, 0.117585, 0.098895, 0.121204, 0.364364]"
Cc1ccc(Cc2c(C)nc(C)n(CC(C)(C)N)c2=O)cc1,"[-0.374761, 0.148066, -0.159625, -0.146689, 0.103906, -0.169277, -0.172333, 0.306257, -0.390284, -0.509778, 0.42904, -0.440564, -0.16668, -0.096068, 0.373259, -0.413452, -0.425666, -0.742415, 0.456074, -0.537997, -0.157181, -0.166665, 0.115612, 0.114893, 0.11538, 0.107829, 0.106617, 0.097993, 0.090939, 0.129145, 0.130639, 0.126322, 0.139731, 0.148123, 0.149348, 0.084496, 0.102104, 0.115733, 0.12386, 0.119392, 0.10945, 0.121476, 0.113499, 0.295585, 0.290693, 0.100109, 0.103867]"
Cn1ccnc1-c1nnc(NC(=O)C2CCCC(C)(C)C2)s1,"[-0.22684, 0.073707, -0.123436, -0.033911, -0.421728, 0.19206, 0.076334, -0.198335, -0.26917, 0.303886, -0.424815, 0.567392, -0.487505, -0.098784, -0.138291, -0.117259, -0.179226, 0.22689, -0.385632, -0.383377, -0.200258, -0.007571, 0.118009, 0.116415, 0.127567, 0.13531, 0.12144, 0.321615, 0.081698, 0.072572, 0.081185, 0.07048, 0.067464, 0.075585, 0.068102, 0.103274, 0.101065, 0.106707, 0.104707, 0.104146, 0.109541, 0.085026, 0.08396]"
C#CCN(Cc1ccc(F)cc1)C(=O)C(C)NC(N)=O,"[-0.36831, 0.016329, -0.003199, -0.155883, -0.079651, 0.051685, -0.10736, -0.231836, 0.295689, -0.170939, -0.226112, -0.106241, 0.457798, -0.561195, 0.103733, -0.369876, -0.490442, 0.741804, -0.757545, -0.627047, 0.250429, 0.10246, 0.122093, 0.089779, 0.099003, 0.117208, 0.140795, 0.140133, 0.10008, 0.068699, 0.116799, 0.118369, 0.120414, 0.303203, 0.35257, 0.346564]"
O=C(OC(C)(C)C)NCC1=C(N2CCCC2)COC1=O,"[-0.574615, 0.719287, -0.375545, 0.454645, -0.442036, -0.424603, -0.441405, -0.483167, 0.057091, -0.296328, 0.1495, -0.077345, -0.029505, -0.131764, -0.1369, -0.023618, -0.011338, -0.309224, 0.548414, -0.550722, 0.123596, 0.126759, 0.123676, 0.121087, 0.121409, 0.121739, 0.123921, 0.120788, 0.124503, 0.304231, 0.081123, 0.077539, 0.065728, 0.082935, 0.079262, 0.084363, 0.078664, 0.085008, 0.071409, 0.067036, 0.097946, 0.096457]"
CN(c1ccc(C(N)=O)cc1)c1c(O)[nH]c2ccccc2c1=O,"[-0.219232, -0.090387, 0.208735, -0.207889, -0.077078, -0.102751, 0.600891, -0.719158, -0.609284, -0.09422, -0.201749, -0.177376, 0.427745, -0.469949, -0.399804, 0.223026, -0.205592, -0.065019, -0.119868, -0.07504, -0.116212, 0.350907, -0.517536, 0.111398, 0.104376, 0.101144, 0.116207, 0.113567, 0.355914, 0.336594, 0.104636, 0.101871, 0.416848, 0.334536, 0.123613, 0.108461, 0.111031, 0.116645]"
O=C(N=NC(=O)CC#N)c1c(N=NN(C)C)cccc1,"[-0.435687, 0.504604, -0.112944, -0.132139, 0.558885, -0.423754, -0.302818, 0.347191, -0.442885, -0.132769, 0.184083, -0.268753, -0.053676, 0.105765, -0.263567, -0.265236, -0.172703, -0.048509, -0.11519, -0.069791, 0.182482, 0.180412, 0.120623, 0.121522, 0.115141, 0.115933, 0.128038, 0.110917, 0.120763, 0.112178, 0.113086, 0.118796]"
CC(C)(C)OC(=O)N1CCCC(C(C)(C)C)C1C(=O)O,"[-0.424138, 0.457521, -0.440857, -0.439081, -0.359328, 0.674696, -0.574213, -0.243377, -0.024756, -0.147061, -0.149124, -0.062894, 0.236877, -0.385684, -0.393309, -0.383156, -0.048367, 0.647202, -0.553022, -0.53387, 0.12304, 0.120904, 0.124403, 0.121795, 0.125929, 0.12759, 0.125079, 0.127844, 0.126967, 0.072225, 0.085064, 0.075629, 0.078889, 0.083537, 0.075317, 0.065226, 0.108098, 0.103992, 0.109898, 0.109386, 0.110447, 0.112345, 0.112748, 0.102433, 0.107376, 0.088468, 0.421305]"
CCOC(=O)c1c(NCc2cccs2)ccn1C,"[-0.366022, 0.123868, -0.287681, 0.53976, -0.558274, -0.194621, 0.191071, -0.380023, -0.000205, -0.000269, -0.181492, -0.120465, -0.202079, 0.048826, -0.333469, -0.039568, 0.065552, -0.222484, 0.115525, 0.114139, 0.11367, 0.062975, 0.060056, 0.271252, 0.090048, 0.089626, 0.127894, 0.12303, 0.149087, 0.139732, 0.12464, 0.116416, 0.11038, 0.109105]"
CCC(c1ccccc1)C(N)c1c(F)cc(F)cc1F,"[-0.322631, -0.099147, -0.055901, 0.078333, -0.126454, -0.094746, -0.112045, -0.099351, -0.157326, 0.18802, -0.690879, -0.213964, 0.305833, -0.141716, -0.385682, 0.363649, -0.153212, -0.392052, 0.324473, -0.131248, 0.086162, 0.098387, 0.10334, 0.06482, 0.067984, 0.064075, 0.086772, 0.09888, 0.101327, 0.100723, 0.100925, 0.029521, 0.28168, 0.28158, 0.175556, 0.174315]"
[O-][n+]1onc(COC(=O)c2c(OC(=O)C)cccc2)c1C(=O)N,"[-0.363771, 0.424798, -0.024188, -0.205233, 0.155265, 0.018037, -0.276979, 0.598698, -0.506501, -0.163626, 0.267095, -0.301151, 0.70501, -0.523281, -0.502696, -0.204643, -0.049343, -0.112806, -0.07341, -0.144451, 0.604416, -0.547164, -0.684343, 0.122982, 0.110539, 0.170157, 0.155043, 0.165743, 0.142471, 0.112319, 0.113369, 0.111306, 0.365207, 0.341132]"
CCn1cc(C2=Nn3c(C)nnc3SC2)c(C)n1,"[-0.352822, -0.002656, 0.18115, -0.095082, -0.173562, 0.260998, -0.276559, 0.042608, 0.305843, -0.411814, -0.328285, -0.297787, 0.146753, -0.005338, -0.218497, 0.217606, -0.383416, -0.388548, 0.121785, 0.116613, 0.112325, 0.096002, 0.084353, 0.136231, 0.140307, 0.142665, 0.155854, 0.132531, 0.14521, 0.138998, 0.129254, 0.127279]"
Cc1nn(C)c(C)c1-c1c(-c2ccccc2)ncn1C(CO)C(=O)O,"[-0.378467, 0.205154, -0.412017, 0.159039, -0.239374, 0.14269, -0.378296, -0.21067, 0.051421, 0.066419, 0.060844, -0.131099, -0.09578, -0.114908, -0.10045, -0.12615, -0.430585, 0.097716, -0.043929, -0.074156, 0.07736, -0.521495, 0.644191, -0.519316, -0.541671, 0.125803, 0.121428, 0.133416, 0.133645, 0.114867, 0.116495, 0.128175, 0.127827, 0.13407, 0.098868, 0.099546, 0.099938, 0.102935, 0.10455, 0.115669, 0.108636, 0.06492, 0.087423, 0.363146, 0.43217]"
Brc1ccc(CCNC(=O)C(Cl)F)cc1,"[-0.146561, 0.108655, -0.139535, -0.137035, 0.102969, -0.205483, 0.04335, -0.405733, 0.472937, -0.511029, 0.192214, -0.179697, -0.153865, -0.131169, -0.137495, 0.12351, 0.115086, 0.091351, 0.098298, 0.077359, 0.080028, 0.297567, 0.099356, 0.121193, 0.123729]"
O=C(OC)COc1c(C)c(C)c(C(=O)C(=C)CCC)cc1,"[-0.53147, 0.594542, -0.236526, -0.133786, -0.087557, -0.206627, 0.219696, -0.009354, -0.352175, 0.11763, -0.369462, -0.126666, 0.403395, -0.463173, 0.045062, -0.356975, -0.160143, -0.071618, -0.325741, -0.077495, -0.253528, 0.1089, 0.114511, 0.106454, 0.110216, 0.108822, 0.11765, 0.118628, 0.11766, 0.125002, 0.112651, 0.126188, 0.139331, 0.137774, 0.094045, 0.085699, 0.068996, 0.065227, 0.100113, 0.097857, 0.09841, 0.103742, 0.124093]"
CCS(=O)(=O)n1nc(-c2ccccc2)nc1N,"[-0.306107, -0.251774, 1.181832, -0.531357, -0.580105, -0.192322, -0.369919, 0.30813, 0.0196, -0.113456, -0.102539, -0.091263, -0.102374, -0.109009, -0.552295, 0.535539, -0.678917, 0.122395, 0.137315, 0.120121, 0.155883, 0.14813, 0.108132, 0.108394, 0.103758, 0.108953, 0.107415, 0.360733, 0.355106]"
COc1coc(CN2CCCCC2C(=O)NC(C)(C)C)cc1=O,"[-0.12451, -0.188425, 0.055502, -0.022677, -0.136355, 0.284191, -0.123264, -0.200972, -0.035519, -0.151102, -0.114443, -0.163509, -0.006234, 0.532185, -0.581822, -0.475682, 0.39731, -0.417099, -0.417598, -0.413643, -0.365192, 0.384303, -0.506411, 0.100434, 0.093275, 0.100565, 0.127241, 0.086231, 0.099995, 0.077254, 0.067808, 0.064609, 0.079149, 0.062711, 0.074566, 0.079625, 0.087359, 0.058644, 0.301468, 0.120126, 0.121528, 0.114601, 0.10308, 0.124348, 0.122097, 0.119903, 0.126773, 0.120454, 0.157122]"
O=C1OC(C)C(C(=O)OC)=C1NCc1ccccc1,"[-0.50701, 0.538303, -0.288623, 0.244875, -0.399699, -0.300875, 0.585549, -0.544766, -0.250308, -0.126344, 0.108334, -0.276963, -0.015893, 0.066794, -0.148974, -0.093876, -0.101873, -0.094939, -0.144836, 0.064261, 0.1269, 0.125929, 0.123734, 0.100573, 0.108336, 0.100053, 0.283173, 0.08977, 0.08872, 0.111086, 0.106252, 0.105936, 0.106233, 0.110167]"
CCC(C)C(C)N(Cc1cnc2ncccn12)C1CC1,"[-0.327018, -0.105338, 0.026477, -0.366352, 0.126725, -0.390093, -0.212326, -0.088329, 0.056807, -0.022506, -0.471611, 0.4054, -0.394039, 0.126918, -0.221529, 0.052337, -0.046049, 0.090925, -0.265163, -0.249569, 0.098212, 0.097616, 0.096514, 0.063251, 0.065674, 0.053941, 0.094581, 0.10733, 0.103312, 0.039836, 0.107358, 0.106908, 0.107155, 0.059896, 0.092469, 0.125766, 0.091568, 0.136965, 0.11707, 0.045683, 0.112263, 0.119436, 0.120519, 0.111013]"
CC12CN3CC(C)(CN(C1)C3C1(CO)CCCCC1)C2,"[-0.379953, 0.141942, -0.087043, -0.258126, -0.081583, 0.140641, -0.380691, -0.080828, -0.256221, -0.088673, 0.140627, 0.061915, 0.076088, -0.494638, -0.163737, -0.122623, -0.117472, -0.122445, -0.16029, -0.226571, 0.10593, 0.106841, 0.106758, 0.071443, 0.071341, 0.061958, 0.072211, 0.10734, 0.107518, 0.105849, 0.070509, 0.063496, 0.072892, 0.071365, 0.039081, 0.044704, 0.044518, 0.357526, 0.069681, 0.062698, 0.068157, 0.053634, 0.057329, 0.05671, 0.0526, 0.068797, 0.066631, 0.068506, 0.076686, 0.076968]"
CCOC(=O)c1ccc(-c2c(C)oc3cc(O)cc(C)c3c2=O)o1,"[-0.368294, 0.130593, -0.290307, 0.525847, -0.529226, 0.033535, -0.156216, -0.239948, 0.254016, -0.281609, 0.358281, -0.427506, -0.183184, 0.271042, -0.351276, 0.376645, -0.490786, -0.345191, 0.228058, -0.377486, -0.237247, 0.420055, -0.474095, -0.149732, 0.115593, 0.116262, 0.11617, 0.061661, 0.064218, 0.1532, 0.156485, 0.149632, 0.150268, 0.140718, 0.163296, 0.407266, 0.136594, 0.129691, 0.129628, 0.11335]"
CC(C)CCS(=O)(=O)c1ccccc1C(N)=O,"[-0.368912, 0.131005, -0.365707, -0.152207, -0.311067, 1.088405, -0.584274, -0.580952, -0.110724, -0.100287, -0.076578, -0.069789, -0.096202, -0.025601, 0.593033, -0.686227, -0.578551, 0.107197, 0.110092, 0.101483, 0.04697, 0.106968, 0.104374, 0.105256, 0.090244, 0.075295, 0.163049, 0.133035, 0.104072, 0.117522, 0.116898, 0.127292, 0.337771, 0.347119]"
CC(N)c1cn2c(n1)sc1cc(Cl)cc(Cl)c21,"[-0.381956, 0.215951, -0.71512, 0.146092, -0.166355, -0.021041, 0.219617, -0.471817, 0.040396, 0.013393, -0.190447, 0.171207, -0.11535, -0.221437, 0.096178, -0.057725, 0.072461, 0.111528, 0.112231, 0.112579, 0.033779, 0.287062, 0.28195, 0.126681, 0.149635, 0.150504]"
CC1(C)Cc2c(Br)ccc(-n3nnnc3O)c2O1,"[-0.423414, 0.399632, -0.428225, -0.243011, -0.039575, 0.075152, -0.110962, -0.166742, -0.147673, 0.057428, 0.017317, -0.131491, -0.067128, -0.431235, 0.479325, -0.449054, 0.174034, -0.267683, 0.130159, 0.127981, 0.127407, 0.1279, 0.131382, 0.127524, 0.113452, 0.113428, 0.130053, 0.130258, 0.44376]"
C#Cc1cccc(N(C)CC(O)Cn2c(-c3ccccc3)noc2=O)c1,"[-0.368105, -0.001731, 0.130911, -0.165271, -0.063459, -0.204134, 0.190507, -0.126946, -0.232289, -0.098233, 0.214798, -0.590676, -0.080894, -0.201242, 0.262595, 0.014006, -0.112678, -0.075124, -0.070124, -0.080149, -0.110525, -0.281661, -0.142361, 0.623124, -0.524935, -0.24052, 0.244951, 0.107328, 0.105998, 0.109679, 0.089099, 0.10962, 0.120597, 0.096694, 0.089844, 0.037224, 0.359718, 0.083411, 0.107909, 0.116225, 0.106294, 0.107201, 0.109421, 0.116407, 0.117499]"
CCCc1nnc(N=C(O)c2cc(OC)c(Cl)c(OC)c2)s1,"[-0.327742, -0.064039, -0.18914, 0.181444, -0.244659, -0.29119, 0.321113, -0.477667, 0.517613, -0.479999, -0.004492, -0.257189, 0.223896, -0.236663, -0.131415, -0.058715, -0.061381, 0.228993, -0.194916, -0.129383, -0.241392, -0.044746, 0.100575, 0.102642, 0.102622, 0.06337, 0.071836, 0.102306, 0.11066, 0.410883, 0.142998, 0.113618, 0.094623, 0.086574, 0.104067, 0.106201, 0.1173, 0.131394]"
Nc1nc2cc3c(cc2n1C1CCNC1)OCCO3,"[-0.681589, 0.498449, -0.586959, 0.161102, -0.275023, 0.126747, 0.130025, -0.288153, 0.08189, -0.198454, 0.144483, -0.215506, 0.010716, -0.435599, -0.0476, -0.247259, 0.014887, 0.01924, -0.245373, 0.345789, 0.323887, 0.146716, 0.130096, 0.056313, 0.094293, 0.088546, 0.055614, 0.075172, 0.232856, 0.06611, 0.087607, 0.075322, 0.091712, 0.091065, 0.072877]"
O=c1nc(Br)c(Br)c[nH]1,"[-0.581378, 0.680446, -0.46224, 0.295511, -0.062293, -0.092831, -0.068668, 0.131377, -0.330048, 0.138354, 0.35177]"
[O-][N+](=CCC(=O)c1ccc(-c2ccccc2)cc1)C,"[-0.54985, 0.382316, -0.072602, -0.269862, 0.474798, -0.465303, -0.042614, -0.102444, -0.134453, 0.072031, 0.058605, -0.145099, -0.094726, -0.103739, -0.092531, -0.142513, -0.135217, -0.10665, -0.291825, 0.100702, 0.130688, 0.134204, 0.115703, 0.114194, 0.109687, 0.10649, 0.10427, 0.105125, 0.10834, 0.114157, 0.113566, 0.141262, 0.130197, 0.133094]"
CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)[C@@H](N)NC1=O,"[-0.332102, -0.125522, 0.019725, -0.22914, 0.310619, -0.273021, 0.114017, -0.318256, 0.395395, -0.263606, 0.127559, 0.044689, -0.542721, -0.323403, 0.444366, -0.772466, -0.525591, 0.534266, -0.601144, 0.110155, 0.110139, 0.109333, 0.092787, 0.037944, 0.115663, 0.121082, 0.07454, 0.063534, 0.053594, 0.068358, 0.380732, 0.04253, 0.309617, 0.304052, 0.322277]"
O=C(N1[C@@H](C(=O)NCc2ccccc2)CCC1)C1=CCCC1,"[-0.568485, 0.477829, -0.184776, 0.026029, 0.508226, -0.552763, -0.415217, -0.007701, 0.076354, -0.147254, -0.095712, -0.113573, -0.094515, -0.156712, -0.162898, -0.135337, -0.017662, -0.043747, -0.129212, -0.117644, -0.109148, -0.145963, 0.080719, 0.288492, 0.086516, 0.078749, 0.112377, 0.103794, 0.10244, 0.10153, 0.105187, 0.094661, 0.081879, 0.082082, 0.086375, 0.065999, 0.068811, 0.114939, 0.074689, 0.075074, 0.069059, 0.071444, 0.07899, 0.086074]"
Cc1cc(N2CCOC3CCCCC23)ccc1CO,"[-0.368007, 0.121719, -0.277462, 0.188795, -0.193691, -0.061662, 0.04695, -0.319584, 0.160958, -0.180107, -0.121214, -0.119382, -0.183894, 0.062663, -0.231736, -0.119894, -0.033607, 0.10047, -0.540848, 0.113736, 0.11936, 0.11404, 0.108333, 0.065186, 0.083145, 0.048914, 0.073223, 0.028915, 0.078218, 0.085403, 0.062961, 0.069509, 0.064273, 0.066682, 0.076652, 0.080421, 0.056963, 0.103787, 0.107348, 0.045904, 0.044174, 0.372389]"
Nc1ccc(Br)c2c(N3CCCC3)nccc12,"[-0.672471, 0.256279, -0.22188, -0.129607, 0.052622, -0.156273, -0.083866, 0.314746, -0.202518, -0.019357, -0.140124, -0.137956, -0.018795, -0.386342, 0.077532, -0.215375, 0.017055, 0.341321, 0.327144, 0.128536, 0.121356, 0.058786, 0.074008, 0.070421, 0.069472, 0.073046, 0.075519, 0.053198, 0.076349, 0.085274, 0.111901]"
Cc1c(C(=O)N(C)C2(C#N)CCC2)oc2c1C(=O)CC(C)(C)C2,"[-0.360316, 0.130599, -0.024854, 0.444302, -0.517306, -0.185546, -0.221673, 0.210111, 0.248036, -0.443741, -0.196694, -0.123794, -0.201951, -0.151234, 0.277793, -0.252755, 0.4956, -0.485982, -0.32723, 0.257345, -0.391488, -0.395814, -0.275097, 0.134538, 0.126855, 0.128565, 0.112706, 0.116701, 0.10197, 0.11731, 0.10796, 0.083671, 0.082629, 0.103505, 0.111713, 0.121893, 0.116432, 0.113297, 0.109768, 0.114563, 0.108669, 0.119011, 0.115208, 0.123546, 0.121183]"
CN1CCCC(O)(CNC2(c3ccccc3)CC2)C1=O,"[-0.215265, -0.11507, -0.027654, -0.147659, -0.204496, 0.217872, -0.543361, -0.072765, -0.43274, 0.21419, 0.036158, -0.143039, -0.090402, -0.109271, -0.089709, -0.129617, -0.275974, -0.272226, 0.41163, -0.564905, 0.104656, 0.117839, 0.101753, 0.084076, 0.064959, 0.088088, 0.083579, 0.098921, 0.070631, 0.371253, 0.060328, 0.081766, 0.243436, 0.100763, 0.100315, 0.100532, 0.100816, 0.106607, 0.116364, 0.118874, 0.116331, 0.122412]"
FC(F)(F)c1ccc([C@H]2OC(=O)C=C[C@H]2C)cc1,"[-0.256772, 0.76213, -0.247721, -0.259002, -0.137873, -0.081598, -0.119342, 0.059735, 0.136635, -0.309824, 0.627205, -0.535783, -0.297831, -0.012813, -0.003306, -0.35623, -0.134464, -0.083354, 0.121549, 0.120782, 0.057814, 0.155283, 0.119822, 0.084539, 0.121169, 0.117736, 0.112992, 0.11791, 0.120613]"
COC(=O)c1nc(Cl)c(NCC2CC2)nc1N,"[-0.122693, -0.241444, 0.545129, -0.544896, -0.107059, -0.284207, 0.127022, -0.119243, 0.331239, -0.341647, 0.001223, -0.03212, -0.232717, -0.243802, -0.505131, 0.433792, -0.640163, 0.101156, 0.110296, 0.101206, 0.29485, 0.069638, 0.072152, 0.087345, 0.114827, 0.111534, 0.112596, 0.116828, 0.340453, 0.343837]"
CCCN1CCC(N(C)S(=O)(=O)C2=Cc3ccccc3CC2)CC1,"[-0.322874, -0.095196, -0.03118, -0.211118, -0.023568, -0.21776, 0.144614, -0.313347, -0.199536, 1.102973, -0.583033, -0.586147, -0.107856, -0.09344, 0.045106, -0.128322, -0.112549, -0.079999, -0.158673, 0.081553, -0.160359, -0.137045, -0.203102, -0.020559, 0.094948, 0.096119, 0.09904, 0.070086, 0.062101, 0.062442, 0.033514, 0.040668, 0.071335, 0.096663, 0.089294, 0.041235, 0.115504, 0.111412, 0.090426, 0.123906, 0.111816, 0.109584, 0.103416, 0.11158, 0.098731, 0.093509, 0.086986, 0.106056, 0.087756, 0.089645, 0.073173, 0.040474]"
Cc1ccc(S(=O)(=O)NCC(C)n2cncn2)cc1,"[-0.383508, 0.188356, -0.153679, -0.066312, -0.131332, 1.165838, -0.581972, -0.573303, -0.546445, -0.0204, 0.113473, -0.388404, 0.1028, 0.090223, -0.435633, 0.135023, -0.316363, -0.075062, -0.157395, 0.127446, 0.122885, 0.125014, 0.119725, 0.109362, 0.316009, 0.085519, 0.091688, 0.07432, 0.13124, 0.124539, 0.117393, 0.125798, 0.120129, 0.121779, 0.121249]"
CC(=O)OC1c2c(ccc(Cl)c2Cl)NC2=NC(=O)CN12,"[-0.496365, 0.689765, -0.537897, -0.358004, 0.278053, -0.125876, 0.220765, -0.174668, -0.111967, 0.075649, -0.100761, 0.069085, -0.05433, -0.371794, 0.510507, -0.633815, 0.586858, -0.531533, -0.168962, -0.214822, 0.169551, 0.16409, 0.158392, 0.066526, 0.137127, 0.137929, 0.354485, 0.132031, 0.129982]"
COc1cc2c(c(OC)c1OC)C(O)CC2CN,"[-0.132803, -0.220767, 0.169837, -0.287076, 0.068232, -0.171989, 0.143518, -0.184711, -0.126218, 0.00744, -0.21087, -0.14065, 0.255804, -0.585345, -0.212299, -0.013902, 0.04352, -0.693948, 0.101905, 0.096094, 0.08797, 0.131654, 0.100661, 0.097403, 0.095588, 0.090993, 0.106906, 0.097439, 0.020484, 0.367372, 0.081912, 0.097728, 0.065538, 0.057666, 0.037309, 0.279511, 0.278091]"
COc1cccc([C@H]2N=C(C)N(CC(C)C)C2=N)c1,"[-0.131484, -0.220734, 0.264817, -0.234422, -0.070225, -0.190025, 0.109365, 0.040038, -0.504058, 0.413405, -0.427591, -0.222699, -0.045929, 0.095391, -0.365338, -0.362017, 0.391809, -0.693552, -0.287234, 0.095092, 0.107312, 0.097679, 0.12415, 0.104433, 0.10246, 0.103781, 0.147009, 0.139155, 0.151832, 0.085136, 0.074793, 0.051876, 0.103713, 0.106601, 0.109432, 0.105671, 0.110527, 0.103172, 0.30645, 0.11021]"
O=C(O)C1C=CC=C(S(=O)(=O)C(F)(F)F)C1,"[-0.541426, 0.674006, -0.557052, -0.10876, -0.039343, -0.116584, -0.017323, -0.100839, 0.877022, -0.492786, -0.512186, 0.56577, -0.197032, -0.218802, -0.212281, -0.169399, 0.436652, 0.121975, 0.116495, 0.128004, 0.135944, 0.114562, 0.113385]"
Cc1cc(C)c(C)c(C(=O)NCC(O)c2nccn2C)c1C,"[-0.364338, 0.095973, -0.231807, 0.095919, -0.362448, 0.068462, -0.361944, -0.164171, 0.547154, -0.575102, -0.405448, -0.037902, 0.156279, -0.550844, 0.172606, -0.437293, -0.051692, -0.147506, 0.050459, -0.227724, 0.066365, -0.364196, 0.114222, 0.116227, 0.115183, 0.105242, 0.115481, 0.112048, 0.116525, 0.113968, 0.120188, 0.116515, 0.295839, 0.076838, 0.102571, 0.070356, 0.378825, 0.117248, 0.130085, 0.118444, 0.13033, 0.112887, 0.120308, 0.113052, 0.116816]"
Cc1nc(C)n(Cc2occc2CNCC(C)C)n1,"[-0.407402, 0.386944, -0.550613, 0.339836, -0.41245, 0.082364, -0.109804, 0.131252, -0.159175, 0.033561, -0.26925, -0.031342, 0.001547, -0.415522, -0.027384, 0.104291, -0.361436, -0.361993, -0.422364, 0.13645, 0.134529, 0.137031, 0.147281, 0.132544, 0.13928, 0.097204, 0.120273, 0.114657, 0.146408, 0.058044, 0.074844, 0.244491, 0.058164, 0.045411, 0.046657, 0.104752, 0.099713, 0.103517, 0.10236, 0.101898, 0.103434]"
Cc1ccccc1OCC(=O)N=Nc1c(O)n(C)c2ccccc12,"[-0.357541, 0.054623, -0.153749, -0.143224, -0.088826, -0.240923, 0.191157, -0.215954, -0.081541, 0.536869, -0.528247, -0.250116, -0.11382, -0.08679, 0.35564, -0.449905, -0.064311, -0.225229, 0.113187, -0.185201, -0.10424, -0.123589, -0.118013, -0.033991, 0.113602, 0.117921, 0.117448, 0.113835, 0.10744, 0.10781, 0.126995, 0.118074, 0.118515, 0.431564, 0.146767, 0.129243, 0.126096, 0.123591, 0.10702, 0.10816, 0.099651]"
CS(=O)(=O)Nc1cncc(OC2CC2)c1Cl,"[-0.541488, 1.280605, -0.575536, -0.582845, -0.532501, 0.183002, -0.028199, -0.291844, -0.063762, 0.17305, -0.240646, 0.165173, -0.260761, -0.273636, -0.03382, -0.05873, 0.194939, 0.19397, 0.200644, 0.308011, 0.097788, 0.106696, 0.07227, 0.119904, 0.13233, 0.122441, 0.132945]"
O=C(CCSc1ccccn1)Nc1nncn1Cc1ccccc1,"[-0.532005, 0.622746, -0.262813, -0.114171, -0.109842, 0.21382, -0.189489, -0.028364, -0.175745, 0.100253, -0.356682, -0.458343, 0.382832, -0.345933, -0.270248, 0.052236, -0.083555, -0.055568, 0.069452, -0.143851, -0.085734, -0.097569, -0.086692, -0.144885, 0.12842, 0.12917, 0.102706, 0.103565, 0.128817, 0.112145, 0.11767, 0.088713, 0.323183, 0.123297, 0.094775, 0.095011, 0.11256, 0.108585, 0.109182, 0.107927, 0.114422]"
Cc1ccn2c(C(N)C(C)(C)C)c(C(C)(C)C)nc2c1,"[-0.3683, 0.179585, -0.241565, 0.013612, 0.004685, -0.033224, 0.108251, -0.666599, 0.223889, -0.38636, -0.381762, -0.386863, 0.095323, 0.234364, -0.386946, -0.374257, -0.376018, -0.505284, 0.283251, -0.280757, 0.119223, 0.117925, 0.117779, 0.122986, 0.099159, 0.034627, 0.282226, 0.274693, 0.11261, 0.107457, 0.106066, 0.105692, 0.109995, 0.104521, 0.104892, 0.106305, 0.110647, 0.10325, 0.111529, 0.110797, 0.107394, 0.106394, 0.104956, 0.112269, 0.10371, 0.105752, 0.142117]"
CCOC(=O)C(O)c1nc2c(s1)CCN(C)C2,"[-0.377225, 0.132571, -0.291319, 0.539678, -0.518305, 0.08111, -0.526832, 0.114807, -0.374142, 0.145501, -0.032723, 0.009457, -0.165284, -0.023608, -0.171586, -0.230674, -0.07816, 0.124332, 0.118435, 0.113966, 0.072916, 0.071656, 0.120001, 0.37551, 0.100249, 0.096786, 0.049058, 0.080922, 0.077141, 0.10402, 0.099721, 0.067948, 0.094074]"
c1ccc(-c2nc(NCc3ccnc(OC4CCOC4)c3)no2)cc1,"[-0.080915, -0.091813, -0.103506, -0.008731, 0.370405, -0.518381, 0.454028, -0.392934, -0.018911, 0.136608, -0.236321, 0.124101, -0.436749, 0.424215, -0.290647, 0.189005, -0.222653, 0.076292, -0.302761, -0.008008, -0.310322, -0.354337, -0.095526, -0.0967, -0.092151, 0.109732, 0.112682, 0.115762, 0.300553, 0.091847, 0.097582, 0.114931, 0.087073, 0.050707, 0.09524, 0.104379, 0.038458, 0.059815, 0.081018, 0.05823, 0.142394, 0.114449, 0.111859]"
O=C1O[C@@](c2ccccc2)(Cn2ncc(=O)[nH]c2=O)CC1=C,"[-0.508717, 0.568391, -0.31115, 0.257263, 0.010267, -0.13759, -0.088925, -0.107249, -0.08925, -0.136056, -0.131304, -0.01607, -0.121839, -0.120805, 0.5563, -0.517714, -0.464794, 0.602069, -0.542899, -0.253754, 0.015798, -0.268041, 0.095865, 0.104589, 0.105109, 0.107161, 0.114333, 0.125718, 0.116666, 0.141811, 0.354392, 0.126881, 0.109604, 0.153921, 0.150018]"
S(c1c(OC)ccc(OC)c1)c1c2c(nc(N)nc2N)[nH]c1C,"[-0.070926, -0.015774, 0.172452, -0.243582, -0.12841, -0.169271, -0.223111, 0.255669, -0.213517, -0.131451, -0.236988, -0.116732, -0.263219, 0.368088, -0.615542, 0.615133, -0.708327, -0.62181, 0.485489, -0.639119, -0.359069, 0.217646, -0.392461, 0.088142, 0.091806, 0.108519, 0.133545, 0.122169, 0.096289, 0.094762, 0.109272, 0.13159, 0.34648, 0.351637, 0.339522, 0.296049, 0.336979, 0.129315, 0.126235, 0.132522]"
COc1ccc2c(c1)C(n1cc(-c3nccn3C)nn1)CC(C)(C)O2,"[-0.131678, -0.21804, 0.23945, -0.216001, -0.181972, 0.206149, -0.066738, -0.237791, 0.092515, 0.122095, -0.130002, 0.050866, 0.207601, -0.441741, -0.047294, -0.14817, 0.062147, -0.226457, -0.245213, -0.138805, -0.283532, 0.391003, -0.43228, -0.419886, -0.291635, 0.094006, 0.092384, 0.107779, 0.118191, 0.129009, 0.123274, 0.081462, 0.157744, 0.117472, 0.133991, 0.114174, 0.114915, 0.126254, 0.104681, 0.116662, 0.129832, 0.12817, 0.120786, 0.124828, 0.125527, 0.124265]"
Nc1ccc2cnn(C(=O)c3[nH]nc4c3CNCC4)c2c1,"[-0.663878, 0.333134, -0.242658, -0.084502, -0.069851, -0.001154, -0.28464, -0.007634, 0.456687, -0.481451, -0.036848, -0.107152, -0.292278, 0.144853, -0.056672, 0.00171, -0.44173, 0.021094, -0.194703, 0.153895, -0.323261, 0.339179, 0.342412, 0.122844, 0.116115, 0.130351, 0.287147, 0.080437, 0.055206, 0.257174, 0.037375, 0.07001, 0.100055, 0.095126, 0.143608]"
s1ncc2nc(SC)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12,"[0.127044, -0.366206, 0.048276, 0.080152, -0.433624, 0.22431, -0.044466, -0.333755, -0.112149, 0.242787, -0.314669, 0.092744, 0.051961, -0.534168, 0.136528, -0.549819, 0.108811, -0.548231, 0.006063, 0.132356, 0.141544, 0.142749, 0.158156, 0.06828, 0.060613, 0.047075, 0.087709, 0.367624, 0.07176, 0.371141, 0.069631, 0.399772]"
Cn1c(N)c(Sc2ccc(F)cc2)c(=O)n(C)c1=O,"[-0.207715, -0.182619, 0.425286, -0.625906, -0.359899, -0.06917, 0.041388, -0.093879, -0.222526, 0.294306, -0.169134, -0.221178, -0.110902, 0.499939, -0.539931, -0.206113, -0.1927, 0.587668, -0.565957, 0.116477, 0.14181, 0.115774, 0.341491, 0.335404, 0.118436, 0.143728, 0.139548, 0.114149, 0.119079, 0.121351, 0.111794]"
COCCNC(=O)N[C@@]12C[C@@H]3C[C@@H](C[C@@](Cl)(C3)C1)C2,"[-0.132845, -0.255236, 0.03358, 0.003146, -0.486679, 0.679518, -0.598722, -0.525994, 0.304334, -0.240928, 0.055324, -0.196983, 0.052354, -0.237225, 0.278027, -0.274762, -0.24422, -0.293633, -0.247219, 0.079814, 0.099993, 0.077224, 0.05406, 0.058898, 0.06869, 0.080554, 0.287389, 0.292815, 0.088376, 0.087693, 0.058184, 0.075987, 0.076404, 0.059098, 0.092784, 0.099511, 0.095279, 0.095772, 0.10194, 0.111581, 0.084452, 0.101666]"
O=C1OCC(CO)(c2ccccc2)N1c1ccccc1,"[-0.558583, 0.664071, -0.298137, 0.012012, 0.145468, 0.042335, -0.517473, 0.019756, -0.136919, -0.091163, -0.103253, -0.086349, -0.129771, -0.285228, 0.21924, -0.197499, -0.077597, -0.12953, -0.078586, -0.200335, 0.097594, 0.09111, 0.061848, 0.073796, 0.38126, 0.109441, 0.105439, 0.104552, 0.105537, 0.107299, 0.101607, 0.10737, 0.102904, 0.107102, 0.130683]"
COC(=O)c1ccoc1Cn1nnn(-c2ccccc2)c1=O,"[-0.12705, -0.247845, 0.593981, -0.529884, -0.20055, -0.195947, 0.030473, -0.14253, 0.219897, -0.100714, -0.058176, -0.111771, -0.086326, -0.063431, 0.180445, -0.177219, -0.071069, -0.111751, -0.074633, -0.177728, 0.511393, -0.502846, 0.105745, 0.10479, 0.110874, 0.158537, 0.129886, 0.125606, 0.13238, 0.120573, 0.109853, 0.107422, 0.111189, 0.126427]"
CC(C)c1cc(-c2nn3c(-c4ccsc4)nnc3s2)n(C)n1,"[-0.362813, 0.083164, -0.360191, 0.167431, -0.297701, 0.036767, 0.122154, -0.220062, 0.060384, 0.20244, 0.021904, -0.133148, -0.186084, 0.124237, -0.228946, -0.270574, -0.288127, 0.158395, 0.070163, 0.21259, -0.248496, -0.354129, 0.110707, 0.109315, 0.107786, 0.065485, 0.107556, 0.107164, 0.110632, 0.152364, 0.133702, 0.163222, 0.143831, 0.137907, 0.120942, 0.12003]"
O=C(OP(=O)(O)O)C(O)COP(=O)(O)O,"[-0.526238, 0.622823, -0.486282, 1.584396, -0.824604, -0.702294, -0.670419, 0.084676, -0.537297, 0.035964, -0.458837, 1.554252, -0.863154, -0.718496, -0.689304, 0.483878, 0.450993, 0.111586, 0.3975, 0.101326, 0.102901, 0.476354, 0.470276]"
P(=O)(c1ccccc1)(c1ccccc1)CC(=O)N1CCCCC1,"[0.910153, -0.726243, -0.164416, -0.06621, -0.095759, -0.076457, -0.094312, -0.069853, -0.164336, -0.079673, -0.096004, -0.077369, -0.093813, -0.073114, -0.493709, 0.529517, -0.583315, -0.163143, -0.018542, -0.147806, -0.118973, -0.146516, -0.024176, 0.111737, 0.104806, 0.105262, 0.107642, 0.10368, 0.110705, 0.107544, 0.106786, 0.109214, 0.107487, 0.160585, 0.152371, 0.086109, 0.064391, 0.082281, 0.075628, 0.065748, 0.066724, 0.083348, 0.073057, 0.074852, 0.074113]"
Cc1csc2nc(C(F)(F)F)c(Br)n12,"[-0.397004, 0.250725, -0.295072, 0.093168, 0.225544, -0.391103, -0.095031, 0.770071, -0.229612, -0.259809, -0.259251, 0.077237, -0.019823, -0.071339, 0.136382, 0.135506, 0.148156, 0.181255]"
CC(=O)N1CCN(CCN2C(C)=CC(=C(C#N)C#N)C=C2C)CC1,"[-0.470596, 0.564143, -0.600042, -0.189355, -0.034586, -0.049667, -0.207885, -0.067363, -0.064005, -0.047989, 0.266851, -0.407224, -0.272842, 0.173674, -0.182012, 0.287126, -0.498011, 0.28675, -0.497662, -0.273524, 0.265939, -0.409109, -0.056773, -0.043448, 0.151161, 0.143154, 0.14252, 0.094877, 0.076453, 0.060879, 0.078497, 0.081545, 0.056041, 0.098631, 0.0917, 0.141924, 0.152951, 0.13258, 0.135987, 0.138111, 0.143472, 0.139406, 0.152394, 0.091197, 0.070413, 0.088314, 0.065401]"
CCn1ccnc1N1CCCC(CNCCOC)C1,"[-0.352809, 0.030758, -0.04325, -0.156709, -0.059755, -0.478984, 0.340956, -0.254894, -0.010807, -0.144554, -0.156592, 0.000175, -0.01678, -0.425133, -0.017121, 0.03879, -0.262272, -0.134374, -0.042796, 0.113825, 0.111357, 0.109923, 0.07828, 0.08206, 0.124821, 0.113778, 0.07699, 0.053128, 0.076645, 0.074598, 0.073359, 0.06907, 0.059791, 0.06672, 0.041184, 0.237583, 0.044939, 0.073233, 0.048978, 0.049382, 0.076074, 0.078071, 0.098709, 0.05134, 0.062314]"
O=C1O[C@]2(O)C(=C1C)[C@H](O)[C@H]1C(C)=CC[C@@H](O)[C@]1(C)C2,"[-0.50251, 0.568221, -0.392712, 0.483493, -0.575928, -0.101848, -0.017487, -0.346576, 0.228923, -0.525148, -0.136851, 0.115966, -0.374388, -0.179657, -0.191621, 0.207158, -0.56848, 0.129332, -0.387066, -0.316133, 0.411584, 0.122886, 0.127782, 0.126583, 0.078484, 0.367429, 0.073274, 0.110788, 0.117266, 0.105131, 0.095781, 0.091519, 0.086192, 0.024959, 0.382523, 0.11297, 0.116011, 0.102297, 0.11034, 0.119512]"
S(SCCOC(=O)NCCc1c2c([nH]c1)cccc2)(=O)(=O)O,"[1.203155, -0.096769, -0.15717, 0.096192, -0.334324, 0.710034, -0.60922, -0.461572, 0.042049, -0.173681, -0.038462, -0.047571, 0.166802, -0.29243, -0.068987, -0.203281, -0.106089, -0.135089, -0.133967, -0.569011, -0.540375, -0.623252, 0.127778, 0.121857, 0.080115, 0.080125, 0.31144, 0.070041, 0.081058, 0.08548, 0.091681, 0.312995, 0.12165, 0.12074, 0.098999, 0.100091, 0.101122, 0.467846]"
CC(C)n1c(SC2CCCC2C(=O)O)n[nH]c1=O,"[-0.391263, 0.249471, -0.39308, -0.22704, 0.20605, -0.102003, 0.034214, -0.166784, -0.117231, -0.142066, -0.134314, 0.675271, -0.551024, -0.547148, -0.318726, -0.281411, 0.591753, -0.598521, 0.113087, 0.121929, 0.12452, 0.052978, 0.127272, 0.117691, 0.116609, 0.081759, 0.090304, 0.090644, 0.067603, 0.077843, 0.07901, 0.084209, 0.111133, 0.422265, 0.334996]"
CCOC(=O)CC(C)CNC(=O)N1CCN(c2cccs2)CC1,"[-0.378219, 0.125299, -0.310394, 0.633325, -0.551815, -0.320608, 0.07277, -0.363751, 0.010278, -0.471071, 0.617537, -0.606397, -0.259285, -0.038162, -0.030903, -0.158379, 0.113027, -0.278562, -0.094646, -0.224786, 9.3e-05, -0.042005, -0.033184, 0.121763, 0.117104, 0.115085, 0.065142, 0.07009, 0.126064, 0.118707, 0.060756, 0.113015, 0.109716, 0.108214, 0.078449, 0.064437, 0.282311, 0.095056, 0.072158, 0.082153, 0.070936, 0.126966, 0.118348, 0.147208, 0.093589, 0.07224, 0.085688, 0.074645]"
S=c1n2c3c([nH]1)cccc3CN(C(=C)C)[C@@H](C)C2,"[-0.579913, 0.349551, -0.083101, 0.040376, 0.160699, -0.337125, -0.19561, -0.093306, -0.161822, 0.024491, -0.04463, -0.222025, 0.280473, -0.534067, -0.401207, 0.154384, -0.394776, -0.068653, 0.339088, 0.132393, 0.105442, 0.113196, 0.062585, 0.087376, 0.140885, 0.146882, 0.120265, 0.133763, 0.121217, 0.067031, 0.109685, 0.115915, 0.118553, 0.099174, 0.09281]"
CC1CCCN(C(=O)c2snc3c(=O)n(C(C)C)c(=O)[nH]c23)C1,"[-0.360905, 0.062245, -0.161834, -0.141618, -0.025246, -0.173132, 0.490113, -0.546013, -0.22907, 0.256925, -0.316277, 0.036095, 0.491188, -0.471553, -0.279089, 0.241593, -0.395589, -0.393561, 0.642319, -0.569099, -0.399835, 0.181754, -0.050245, 0.105331, 0.108909, 0.105913, 0.053792, 0.076949, 0.072873, 0.081436, 0.089592, 0.074784, 0.063681, 0.066335, 0.12212, 0.115545, 0.120762, 0.121403, 0.120867, 0.113397, 0.336302, 0.087411, 0.073432]"
CC(=O)N(c1nc(C)c(C(=O)Nc2ncc(C)s2)s1)C(C)C,"[-0.469591, 0.592481, -0.496219, -0.223971, 0.288239, -0.452392, 0.3308, -0.391276, -0.286565, 0.549991, -0.500599, -0.411807, 0.325599, -0.438539, -0.050393, 0.035034, -0.348917, -0.013522, 0.041903, 0.236956, -0.395398, -0.397346, 0.162413, 0.161373, 0.14761, 0.136602, 0.12696, 0.136355, 0.322034, 0.116218, 0.121441, 0.120606, 0.129634, 0.065765, 0.111714, 0.126631, 0.124228, 0.111513, 0.129298, 0.125139]"
CC(C)n1[nH]c(=O)c2c1NC(=O)CC21C(=O)N(C)c2ccccc21,"[-0.400322, 0.204333, -0.382532, -0.072615, -0.364448, 0.503587, -0.564662, -0.303893, 0.277998, -0.429718, 0.621941, -0.535934, -0.306321, 0.06564, 0.455582, -0.517442, -0.119312, -0.202294, 0.135144, -0.1919, -0.082135, -0.127687, -0.10954, -0.034554, 0.122025, 0.111897, 0.123414, 0.04586, 0.129724, 0.116185, 0.121314, 0.300984, 0.335174, 0.144042, 0.146967, 0.124687, 0.112964, 0.11023, 0.117447, 0.105794, 0.10352, 0.108854]"
O=c1[nH]c(C(=O)c2ccc(-n3c(C)[n+](C)cc3)cc2)c(CC)[nH]1,"[-0.602976, 0.666332, -0.418526, -0.077112, 0.369655, -0.466973, 0.007481, -0.086665, -0.149417, 0.146292, -0.055721, 0.322004, -0.438415, 0.059314, -0.23075, -0.090838, -0.075357, -0.151872, -0.093919, 0.212674, -0.143279, -0.315677, -0.409893, 0.354565, 0.125941, 0.139069, 0.166428, 0.170444, 0.170598, 0.136939, 0.15044, 0.136994, 0.171052, 0.170886, 0.140302, 0.129439, 0.084733, 0.107672, 0.112835, 0.097, 0.111791, 0.346512]"
COc1cnc(NC2CCCc3ccccc32)nc1-c1ccnn1C,"[-0.130265, -0.228031, 0.065251, 0.054576, -0.436651, 0.52174, -0.420872, 0.137703, -0.18018, -0.105577, -0.168826, 0.069063, -0.157859, -0.106296, -0.109149, -0.145021, -0.002231, -0.478278, 0.16372, 0.051861, -0.267161, -0.019638, -0.337602, 0.195331, -0.252746, 0.091945, 0.109706, 0.085466, 0.111209, 0.301668, 0.067201, 0.080665, 0.081455, 0.067117, 0.06915, 0.084451, 0.086949, 0.10398, 0.101332, 0.103042, 0.101064, 0.149709, 0.121035, 0.119507, 0.11732, 0.13317]"
O=S(=O)(O)C(F)(F)C(F)(F)OC(Cl)(Cl)Cl,"[-0.505753, 1.156512, -0.511155, -0.582406, 0.198272, -0.128101, -0.126471, 0.627591, -0.196531, -0.194612, -0.390471, 0.47359, -0.085557, -0.101614, -0.116797, 0.483502]"
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CC/N=C\OCC4)[C@H]3C[C@@H]12,"[-0.429803, 0.152672, -0.168786, -0.125562, -0.177388, 0.17422, -0.387949, -0.248672, 0.192198, -0.314953, 0.590952, -0.517979, -0.167763, -0.038122, -0.214414, -0.060863, 0.032461, -0.449577, 0.274463, -0.256122, 0.060691, -0.087589, -0.062909, -0.178316, -0.064082, 0.13535, 0.12869, 0.082481, 0.083119, 0.065314, 0.07362, 0.077916, 0.073067, 0.114952, 0.102284, 0.102843, 0.08741, 0.102206, 0.042811, 0.108865, 0.071617, 0.076782, 0.072637, 0.052264, 0.063112, 0.078002, 0.051826, 0.075932, 0.064868, 0.089583, 0.079607, 0.08291, 0.082812, 0.080179, 0.070134]"
COc1nccc(NCc2cccnc2N2CCCC(O)C2)c1C#N,"[-0.121366, -0.21093, 0.416664, -0.465519, 0.147697, -0.310746, 0.290345, -0.333921, -0.001766, -0.043527, -0.083361, -0.165618, 0.093176, -0.370165, 0.277255, -0.230329, -0.022104, -0.142259, -0.199391, 0.224494, -0.592072, -0.074853, -0.251857, 0.311509, -0.46792, 0.111278, 0.101107, 0.100829, 0.097998, 0.130123, 0.281524, 0.085606, 0.072504, 0.114928, 0.120995, 0.087266, 0.070145, 0.068568, 0.076586, 0.079612, 0.077822, 0.078042, 0.024577, 0.383037, 0.07947, 0.08455]"
NC(=O)c1cc(NC(=O)C2CC2c2c(F)cccc2F)ccc1F,"[-0.719027, 0.628212, -0.575731, -0.154928, -0.193877, 0.236322, -0.425233, 0.570398, -0.523278, -0.189018, -0.239533, -0.014315, -0.155572, 0.267792, -0.137846, -0.258786, -0.036155, -0.258082, 0.268057, -0.149087, -0.152003, -0.209521, 0.260094, -0.159947, 0.362294, 0.351341, 0.136072, 0.304077, 0.125097, 0.127329, 0.128568, 0.101347, 0.144083, 0.114482, 0.143726, 0.135762, 0.146888]"
O=C(OC)[C@]12[C@H](C(=O)C)O[C@H]([C@H]1C)C[C@H](O)[C@H]2O,"[-0.51084, 0.573524, -0.236761, -0.127094, -0.13356, 0.045614, 0.498023, -0.484463, -0.466546, -0.31572, 0.1792, -0.021581, -0.351314, -0.279062, 0.212763, -0.57737, 0.159143, -0.575024, 0.115443, 0.108726, 0.112182, 0.0839, 0.145585, 0.143931, 0.152066, 0.057595, 0.067731, 0.115949, 0.117597, 0.119367, 0.097136, 0.096788, 0.052215, 0.387218, 0.058508, 0.379134]"
CC(=O)N1c2ccccc2N(C(C)=O)C1c1c(C)[nH]c2ccccc12,"[-0.466971, 0.594574, -0.549407, -0.22646, 0.114925, -0.186802, -0.10794, -0.109113, -0.183909, 0.118555, -0.239757, 0.599793, -0.468581, -0.550169, 0.227576, -0.205489, 0.238973, -0.387279, -0.350081, 0.161098, -0.204866, -0.113425, -0.131256, -0.125675, -0.009888, 0.149362, 0.153495, 0.150122, 0.117057, 0.107327, 0.107037, 0.114068, 0.151454, 0.149869, 0.153615, 0.080243, 0.124556, 0.124819, 0.130852, 0.326273, 0.116443, 0.096782, 0.100006, 0.108195]"
Cc1csc2c(N3CC(C)OC(C)C3)ncnc12,"[-0.349098, 0.089891, -0.223705, 0.066584, -0.179377, 0.333, -0.171468, -0.104283, 0.218961, -0.392418, -0.335603, 0.216517, -0.388407, -0.105399, -0.435174, 0.253215, -0.417592, 0.187725, 0.120857, 0.122112, 0.12128, 0.160691, 0.096466, 0.087519, 0.031709, 0.117403, 0.119115, 0.118342, 0.035986, 0.118456, 0.117616, 0.120306, 0.079654, 0.090762, 0.078358]"
Nc1ncnc2c1ncn2COCCP(=O)(O)O,"[-0.625337, 0.440278, -0.529298, 0.270489, -0.497647, 0.270917, -0.054868, -0.418629, 0.145519, -0.123821, 0.14976, -0.297133, 0.114283, -0.479183, 1.393457, -0.847196, -0.692081, -0.695004, 0.355756, 0.355511, 0.082647, 0.133619, 0.100003, 0.088765, 0.072494, 0.070439, 0.174933, 0.169072, 0.41918, 0.453074]"
Cc1nc(S(=O)(=O)c2ccccc2)c(N2CCCCC2)o1,"[-0.434217, 0.445007, -0.434736, -0.207008, 1.080203, -0.613469, -0.606064, -0.086987, -0.079666, -0.090384, -0.0666, -0.091847, -0.0775, 0.305029, -0.13457, -0.02896, -0.144191, -0.123471, -0.147993, -0.016787, -0.24934, 0.145129, 0.149694, 0.154538, 0.120462, 0.11373, 0.107131, 0.114698, 0.123278, 0.098265, 0.068231, 0.075487, 0.086922, 0.066996, 0.069681, 0.079901, 0.086708, 0.065215, 0.077484]"
[O-][N+](=O)c1n(CC(O)C)c(/C=C/c2ccc(OC)cc2)nc1,"[-0.417173, 0.567582, -0.406788, 0.016939, -0.043834, -0.093941, 0.274646, -0.570997, -0.420532, 0.310169, -0.222349, -0.05424, 0.052238, -0.096397, -0.24328, 0.275207, -0.209533, -0.132259, -0.21442, -0.099575, -0.407227, -0.002436, 0.107873, 0.104039, 0.0327, 0.379895, 0.124895, 0.114899, 0.120285, 0.119568, 0.109947, 0.113226, 0.124053, 0.098169, 0.111354, 0.098722, 0.132051, 0.105704, 0.140821]"
O=C1OCC(c2ccccc2)=C1Cc1ccccc1,"[-0.521535, 0.549333, -0.295391, 0.005045, 0.029992, 0.068693, -0.131082, -0.084959, -0.0954, -0.087508, -0.132054, -0.100088, -0.168311, 0.107472, -0.150148, -0.0856, -0.108851, -0.091462, -0.15291, 0.102792, 0.104294, 0.105541, 0.104802, 0.103341, 0.10418, 0.10749, 0.104386, 0.104526, 0.100133, 0.098279, 0.097531, 0.100336, 0.107133]"
NC1C2CN(c3ccc(Br)cc3)CC12,"[-0.702586, 0.128507, -0.148814, -0.022085, -0.164384, 0.188282, -0.2031, -0.12196, 0.077192, -0.167207, -0.124803, -0.198846, -0.025173, -0.117765, 0.292793, 0.293535, 0.072926, 0.103329, 0.062275, 0.066829, 0.117113, 0.120463, 0.121295, 0.113444, 0.066079, 0.067309, 0.105351]"
COC(=O)c1occc1CN1CCn2cccc2C1c1ccccc1,"[-0.124274, -0.242917, 0.531624, -0.523863, -0.022423, -0.133893, 0.074949, -0.244134, 0.045256, -0.062952, -0.200214, -0.054583, -0.046155, -6.1e-05, -0.117679, -0.211998, -0.252935, 0.07509, 0.032895, 0.054737, -0.143298, -0.098037, -0.110062, -0.100268, -0.137776, 0.103397, 0.103093, 0.112432, 0.121467, 0.147582, 0.088499, 0.081664, 0.093938, 0.067511, 0.087163, 0.060788, 0.114328, 0.122868, 0.125558, 0.080636, 0.097674, 0.102188, 0.100049, 0.102296, 0.099842]"
CCC(C)(C)N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,"[-0.320204, -0.14845, 0.293222, -0.419505, -0.402072, -0.26977, -0.012668, -0.2069, 0.062388, -0.10915, 0.069145, -0.162096, -0.246574, 0.209274, -0.481735, 0.103716, -0.256101, 0.081631, 0.219263, -0.57494, -0.19453, -0.11843, -0.065004, 0.104765, -0.21036, 0.096268, 0.095366, 0.094465, 0.066621, 0.072209, 0.113465, 0.110647, 0.10586, 0.119469, 0.115103, 0.112796, 0.073889, 0.055869, 0.089921, 0.079666, 0.107942, 0.122544, 0.396199, 0.068646, 0.060651, 0.373513, 0.11245, 0.100936, 0.073248, 0.055701, 0.087849, 0.093794]"
CCc1c(C2CCCCC2)n[nH]c1CCC(C)N,"[-0.325822, -0.076983, -0.127713, 0.106118, -0.003723, -0.141221, -0.123757, -0.115912, -0.113297, -0.155509, -0.372117, -0.161945, 0.129862, -0.182445, -0.171578, 0.255687, -0.41113, -0.720052, 0.097449, 0.101995, 0.10012, 0.068363, 0.070151, 0.062136, 0.069802, 0.065471, 0.066754, 0.060972, 0.058759, 0.059354, 0.061624, 0.061248, 0.06964, 0.076023, 0.301555, 0.094695, 0.086346, 0.077927, 0.078783, 0.035255, 0.10777, 0.106111, 0.108259, 0.282795, 0.28218]"
s1c(N(N)C)nnc1-c1ccc(-c2ccccc2)cc1,"[-0.026741, 0.215066, 0.036297, -0.566065, -0.248038, -0.29828, -0.22487, 0.113833, 0.040059, -0.108432, -0.13638, 0.066098, 0.060328, -0.144315, -0.093714, -0.109649, -0.091666, -0.139627, -0.13163, -0.121643, 0.287256, 0.295783, 0.117277, 0.109061, 0.122013, 0.11594, 0.114753, 0.107805, 0.105323, 0.104593, 0.102789, 0.106014, 0.111195, 0.109566]"
CN1CC(C(F)(F)F)c2oc(Br)cc21,"[-0.22289, -0.139233, -0.021647, -0.236238, 0.752277, -0.256541, -0.245998, -0.241307, 0.084474, -0.162082, 0.200896, -0.067406, -0.309131, 0.076531, 0.107731, 0.083177, 0.113512, 0.093171, 0.08394, 0.131658, 0.175105]"
CCOC(CC)c1n[nH]c(=O)n1-c1c(C)noc1C,"[-0.360325, 0.11017, -0.28598, 0.115702, -0.132959, -0.315449, 0.203347, -0.319886, -0.268587, 0.587631, -0.593807, -0.168586, -0.065776, 0.209474, -0.376539, -0.29151, -0.077475, 0.256574, -0.404555, 0.117815, 0.111364, 0.113568, 0.049331, 0.045504, 0.068227, 0.085455, 0.079939, 0.101342, 0.105063, 0.106607, 0.337345, 0.144038, 0.144634, 0.133935, 0.136093, 0.146389, 0.151887]"
COc1ccccc1CNC(=O)c1cc2c(s1)N(C)CCC2,"[-0.133222, -0.207524, 0.20971, -0.244718, -0.077361, -0.141395, -0.121963, -0.038439, 0.010954, -0.400127, 0.52907, -0.58488, -0.162164, -0.170834, -0.038709, 0.065224, 0.01647, -0.097129, -0.222732, -0.020781, -0.143818, -0.134126, 0.095972, 0.097208, 0.110192, 0.117627, 0.105061, 0.10374, 0.108937, 0.073219, 0.09655, 0.28515, 0.127901, 0.093704, 0.110184, 0.113909, 0.078633, 0.063384, 0.080831, 0.083909, 0.086189, 0.076192]"
N#Cc1c(Cl)cccc1-n1cnc2ccccc12,"[-0.408053, 0.273013, -0.093879, 0.147299, -0.076536, -0.164691, -0.017647, -0.17561, 0.184603, -0.08606, 0.149803, -0.416988, 0.146766, -0.14742, -0.113776, -0.093858, -0.178993, 0.087365, 0.140632, 0.121871, 0.136757, 0.124801, 0.124945, 0.10962, 0.107014, 0.119022]"
CCC(NCC(c1cccs1)N(C)C)c1ccco1,"[-0.325817, -0.132793, 0.084621, -0.462044, -0.040868, 0.064995, -0.014343, -0.173572, -0.118584, -0.200077, 0.058514, -0.158653, -0.226515, -0.224075, 0.179692, -0.262525, -0.204958, 0.007563, -0.152133, 0.098125, 0.100752, 0.102413, 0.077116, 0.076014, 0.073777, 0.231205, 0.080098, 0.043665, 0.071606, 0.128872, 0.123315, 0.150427, 0.097725, 0.072551, 0.10177, 0.069656, 0.098815, 0.100183, 0.151182, 0.13967, 0.112636]"
O=C1N(NC(=O)C(O)c2ccccc2)C(=O)C2C1C1C=CC2C1,"[-0.475525, 0.499814, -0.124166, -0.324967, 0.489243, -0.508513, 0.100774, -0.53589, 0.027606, -0.13613, -0.088898, -0.096126, -0.081744, -0.135237, 0.500246, -0.482156, -0.15838, -0.159418, 0.020066, -0.143764, -0.148142, 0.026366, -0.202999, 0.305413, 0.092754, 0.377224, 0.113053, 0.107846, 0.106076, 0.107408, 0.098659, 0.120099, 0.119318, 0.084181, 0.117793, 0.120624, 0.083069, 0.099756, 0.084664]"
CC1CC(c2ccccc2)(c2ccccc2)C(=O)N1C,"[-0.390221, 0.184296, -0.232853, -0.031744, 0.076971, -0.139871, -0.096834, -0.115823, -0.089185, -0.146762, 0.067751, -0.151271, -0.096832, -0.107768, -0.093613, -0.12716, 0.454521, -0.55455, -0.155135, -0.198858, 0.122698, 0.109451, 0.118568, 0.038071, 0.095914, 0.100754, 0.104396, 0.103245, 0.102558, 0.100171, 0.107342, 0.104053, 0.099441, 0.101601, 0.102951, 0.10781, 0.105817, 0.100764, 0.119336]"
s1c(-n2c(=N)scc2O)c(C#N)c2c1CCCC2,"[0.042565, 0.117522, -0.168404, 0.372574, -0.6849, -0.006092, -0.430782, 0.394343, -0.459601, -0.106015, 0.317343, -0.472035, 0.01766, -0.019183, -0.14086, -0.117115, -0.122689, -0.149731, 0.339091, 0.191629, 0.425842, 0.09269, 0.086872, 0.075729, 0.075782, 0.07544, 0.074563, 0.087838, 0.089922]"
Cn1ncc(Br)c1-c1nc2ccccc2o1,"[-0.252948, 0.216524, -0.28245, -0.067451, -0.013403, -0.055109, -0.048861, 0.36633, -0.436397, 0.132918, -0.148025, -0.111603, -0.084931, -0.195576, 0.180063, -0.216723, 0.124903, 0.136959, 0.126026, 0.145305, 0.12983, 0.110147, 0.107165, 0.137306]"
CC(C)(C)n1c(=O)[nH]c2cc(C(F)(F)F)ccc12,"[-0.418482, 0.380833, -0.415809, -0.412468, -0.240943, 0.617965, -0.573111, -0.434414, 0.165156, -0.190153, -0.14627, 0.764718, -0.260049, -0.248806, -0.260045, -0.105099, -0.171217, 0.116007, 0.114913, 0.129207, 0.124137, 0.113633, 0.123051, 0.128274, 0.119325, 0.124863, 0.124814, 0.346268, 0.139872, 0.117682, 0.126149]"
COC(=O)Nc1ccccc1OCc1ncoc1C(C)C,"[-0.125821, -0.259772, 0.717592, -0.602526, -0.44908, 0.155948, -0.183205, -0.099072, -0.097635, -0.193681, 0.146762, -0.264644, 0.030852, 0.016952, -0.406266, 0.212175, -0.170981, 0.132389, 0.071886, -0.361033, -0.357331, 0.11055, 0.103783, 0.102687, 0.301488, 0.120385, 0.103032, 0.102891, 0.126706, 0.097929, 0.073074, 0.123315, 0.066637, 0.107668, 0.1141, 0.11304, 0.112151, 0.11112, 0.095937]"
S(c1n(Cc2ccccc2)c2c(cc(O)cc2)c1CC(=O)N)C,"[-0.06617, 0.024293, -0.073087, -0.063326, 0.077713, -0.148934, -0.088919, -0.106433, -0.088812, -0.137277, 0.090991, -0.010002, -0.297823, 0.308417, -0.509482, -0.211837, -0.161121, -0.053483, -0.283843, 0.651517, -0.611701, -0.704513, -0.340948, 0.08316, 0.100294, 0.107863, 0.103533, 0.10391, 0.104418, 0.102294, 0.134011, 0.396836, 0.12892, 0.119039, 0.125332, 0.119634, 0.349663, 0.331263, 0.113429, 0.134128, 0.147054]"
Cc1ccccc1N1C(=O)C2C3CC4C(OC1(C)C24)C3O,"[-0.368558, 0.09383, -0.156344, -0.103003, -0.102093, -0.167682, 0.140628, -0.287756, 0.502723, -0.545488, -0.148543, -0.062103, -0.188527, -0.053978, 0.124426, -0.359085, 0.405252, -0.440893, -0.131721, 0.159087, -0.557912, 0.126644, 0.116204, 0.113985, 0.107531, 0.102638, 0.104668, 0.120134, 0.108037, 0.081667, 0.093507, 0.089454, 0.081737, 0.076611, 0.13647, 0.130602, 0.132784, 0.103583, 0.044492, 0.37699]"
Cc1c(Cl)c(C)c2ncoc2c1N1CCNCC1,"[-0.355878, 0.04684, 0.01562, -0.109008, 0.05314, -0.35433, 0.074045, -0.4014, 0.236306, -0.175994, 0.091556, 0.032377, -0.1844, -0.049588, -0.003119, -0.435834, -0.004213, -0.053046, 0.118259, 0.111607, 0.118573, 0.121378, 0.129024, 0.12151, 0.124899, 0.078656, 0.052361, 0.040056, 0.070104, 0.245693, 0.070507, 0.040382, 0.053814, 0.080104]"
CC(O)(C#Cc1ccccc1)CNc1ccc(S(=O)(=O)O)cc1,"[-0.432863, 0.409316, -0.577784, -0.19871, -0.101988, 0.127218, -0.131373, -0.091862, -0.090549, -0.094985, -0.133162, -0.050126, -0.355421, 0.277446, -0.219473, -0.037231, -0.181681, 1.270931, -0.617097, -0.614473, -0.649331, -0.049021, -0.215679, 0.134027, 0.126655, 0.131467, 0.394528, 0.117208, 0.110621, 0.107408, 0.111122, 0.116583, 0.082526, 0.09146, 0.278086, 0.124953, 0.12343, 0.454251, 0.123687, 0.129885]"
CC(C)(C)C(=O)c1cncnc1-c1ccc(F)cc1,"[-0.372532, 0.160464, -0.381876, -0.371893, 0.41355, -0.443049, -0.142251, 0.121782, -0.365951, 0.262245, -0.390751, 0.238403, -0.007312, -0.083909, -0.220005, 0.310474, -0.162561, -0.224943, -0.076426, 0.111943, 0.116917, 0.121526, 0.101417, 0.120043, 0.108173, 0.102269, 0.113644, 0.117307, 0.102728, 0.085404, 0.124422, 0.146358, 0.144783, 0.119607]"
O=C1OC2C3C(O)(C)C(O)CCC3(C)CCC2C1C,"[-0.542902, 0.587952, -0.29029, 0.165103, -0.154259, 0.301631, -0.58008, -0.441848, 0.167141, -0.574742, -0.202434, -0.176275, 0.169532, -0.38787, -0.181434, -0.15228, -0.066961, -0.08987, -0.33647, 0.044921, 0.090472, 0.370204, 0.117588, 0.117995, 0.134954, 0.057568, 0.378538, 0.081459, 0.086063, 0.080051, 0.077028, 0.114021, 0.10715, 0.102191, 0.0749, 0.078015, 0.082838, 0.077211, 0.072827, 0.099079, 0.111771, 0.114186, 0.115327]"
O=C(O)c1cncc(NC2(c3ccccc3)CCCC2)c1,"[-0.558485, 0.649058, -0.543283, -0.102212, 0.048515, -0.31333, -0.002589, 0.201864, -0.41888, 0.22753, 0.024083, -0.142608, -0.091357, -0.107228, -0.091122, -0.127666, -0.196301, -0.115245, -0.116464, -0.210722, -0.164565, 0.423889, 0.094708, 0.085556, 0.276461, 0.102563, 0.101212, 0.102004, 0.101763, 0.098921, 0.089713, 0.091439, 0.063114, 0.071529, 0.065657, 0.072884, 0.088338, 0.087874, 0.133383]"
Cc1cc2nnc(S(=O)(=O)CC3CCOC3)n2c(C)n1,"[-0.404338, 0.347166, -0.300282, 0.307667, -0.305176, -0.209027, 0.0343, 1.079538, -0.575719, -0.578155, -0.335967, 0.041048, -0.187294, 0.075695, -0.307094, 0.019321, -0.089096, 0.452008, -0.455743, -0.451741, 0.134723, 0.138326, 0.135379, 0.166899, 0.150949, 0.148171, 0.072272, 0.092453, 0.095732, 0.056507, 0.046428, 0.07438, 0.054886, 0.153764, 0.159921, 0.162099]"
S=c1nc2n(n1C(=O)c1occc1)c(C)ccc2,"[-0.468083, 0.344841, -0.480957, 0.338645, 0.034709, -0.148075, 0.453338, -0.452925, 0.049673, -0.134447, 0.089645, -0.195078, -0.136395, 0.267567, -0.409722, -0.242551, -0.005444, -0.21315, 0.126078, 0.153383, 0.158721, 0.157403, 0.144267, 0.148965, 0.14067, 0.126524, 0.152398]"
CC(C)N(C)S(=O)(=O)N1C(C)CC2CNCC12,"[-0.390793, 0.224786, -0.389042, -0.320369, -0.201447, 1.164215, -0.565046, -0.556242, -0.383116, 0.19794, -0.387263, -0.208917, -0.025628, -0.027916, -0.443585, -0.038401, 0.091594, 0.111508, 0.120123, 0.116865, 0.050349, 0.120574, 0.110972, 0.110919, 0.107833, 0.116705, 0.096898, 0.038606, 0.110749, 0.119179, 0.113705, 0.08821, 0.098802, 0.072826, 0.075536, 0.057652, 0.241317, 0.05991, 0.072336, 0.047655]"
s1c2c(cccc2)c(=O)c2c1C(=O)c1c(c(O)ccc1O)C2=O,"[0.065605, 0.037906, -0.063486, -0.076725, -0.097321, -0.057238, -0.132054, 0.414516, -0.445826, -0.151492, -0.030386, 0.410459, -0.447579, -0.182439, -0.198937, 0.33097, -0.470623, -0.143808, -0.155922, 0.3376, -0.463839, 0.428639, -0.446101, 0.121255, 0.116625, 0.116185, 0.125008, 0.386815, 0.142476, 0.142853, 0.386865]"
Cc1ccc(C(C)(O)CNC(Cc2ccncc2)C(F)(F)F)o1,"[-0.407703, 0.289424, -0.291252, -0.221605, 0.096292, 0.318496, -0.426901, -0.58194, -0.056306, -0.417371, -0.023573, -0.222221, 0.153532, -0.207195, 0.096588, -0.361997, 0.099489, -0.200501, 0.727642, -0.251954, -0.242247, -0.253795, -0.197741, 0.141317, 0.12996, 0.132825, 0.148196, 0.145436, 0.119414, 0.130325, 0.123769, 0.389143, 0.060154, 0.089537, 0.232038, 0.100215, 0.105336, 0.115355, 0.122708, 0.086457, 0.086443, 0.124213]"
CCOC(=O)C1(NC(=O)OC(C)(C)C)CC(=O)C1,"[-0.366899, 0.120101, -0.268757, 0.538929, -0.51234, 0.197943, -0.520135, 0.734444, -0.571334, -0.374188, 0.451632, -0.438432, -0.438957, -0.427376, -0.361227, 0.54314, -0.464638, -0.360255, 0.119163, 0.118875, 0.118706, 0.069766, 0.069219, 0.314937, 0.12646, 0.122051, 0.124948, 0.127198, 0.122767, 0.124514, 0.122445, 0.12224, 0.123093, 0.140799, 0.155952, 0.155078, 0.140137]"
O=C1N(c2ccc(OC)cc2)C(OC)c2c(O)cc(OC)c(C)c21,"[-0.505649, 0.500888, -0.250133, 0.179709, -0.168093, -0.208248, 0.249173, -0.221365, -0.134316, -0.229708, -0.151055, 0.266832, -0.265589, -0.13527, -0.171951, 0.318693, -0.481464, -0.385378, 0.227437, -0.186989, -0.135209, 0.042784, -0.359743, -0.109011, 0.11447, 0.128376, 0.107835, 0.095456, 0.094456, 0.11836, 0.12346, 0.053418, 0.082098, 0.08706, 0.101985, 0.401253, 0.139209, 0.11184, 0.098595, 0.099799, 0.115357, 0.124304, 0.116323]"
O=c1c2c(n(CCC(O)(C)C)c3occc13)cc(OC)cc2,"[-0.534537, 0.400131, -0.157063, 0.194114, -0.126019, -0.008499, -0.240693, 0.437701, -0.601359, -0.442958, -0.439386, 0.309951, -0.174308, 0.003252, -0.186499, -0.208572, -0.325698, 0.293358, -0.204594, -0.131707, -0.259816, -0.041406, 0.081128, 0.092339, 0.102323, 0.097912, 0.383396, 0.123355, 0.12284, 0.118578, 0.121271, 0.120199, 0.122927, 0.125004, 0.153684, 0.130615, 0.099623, 0.09921, 0.107961, 0.125702, 0.116539]"
Nc1cc(Cl)c(N)c(Br)c1N1CCCC1,"[-0.659935, 0.222898, -0.273877, 0.0562, -0.114412, 0.169477, -0.667179, -0.071637, -0.050237, 0.016491, -0.190175, -0.014307, -0.137808, -0.141288, -0.015075, 0.317516, 0.302657, 0.137145, 0.311194, 0.318493, 0.05879, 0.046311, 0.065167, 0.072873, 0.066491, 0.073391, 0.05524, 0.045594]"
Cc1cccc2c1C(=O)C(C1OC(=O)c3ccccc31)C2,"[-0.381823, 0.186248, -0.183684, -0.051131, -0.176395, 0.116425, -0.162237, 0.42777, -0.448956, -0.145751, 0.155864, -0.306739, 0.564513, -0.520357, -0.107142, -0.069187, -0.102437, -0.064346, -0.132132, 0.02816, -0.199086, 0.126651, 0.129282, 0.118239, 0.113862, 0.103243, 0.11628, 0.113756, 0.082702, 0.123256, 0.114828, 0.111369, 0.114527, 0.106548, 0.097882]"
Cc1cccc(N2C(N)=NC(N)=NC23CCCCC3)c1,"[-0.377309, 0.17082, -0.169297, -0.078272, -0.181348, 0.194052, -0.316827, 0.596755, -0.693071, -0.693295, 0.618786, -0.706386, -0.657775, 0.399251, -0.215412, -0.118962, -0.118689, -0.103577, -0.223127, -0.229373, 0.121704, 0.120838, 0.11841, 0.109498, 0.105692, 0.122069, 0.350316, 0.33428, 0.332783, 0.338079, 0.09179, 0.084206, 0.057384, 0.0677, 0.060807, 0.059607, 0.063833, 0.064029, 0.093473, 0.078986, 0.12757]"
CC(OCC1CCCO1)C(=O)NC1=NC(=O)N(C)CC1,"[-0.386106, 0.111664, -0.274166, -0.021189, 0.167739, -0.18857, -0.154836, 0.077612, -0.332117, 0.503156, -0.47133, -0.442902, 0.504624, -0.580653, 0.64075, -0.572544, -0.194941, -0.214891, 0.001297, -0.272724, 0.12331, 0.133158, 0.129319, 0.063894, 0.062418, 0.082898, 0.033385, 0.092812, 0.082872, 0.075526, 0.080853, 0.050594, 0.039789, 0.317458, 0.10137, 0.117826, 0.096596, 0.062252, 0.085816, 0.135672, 0.132307]"
S(=O)(=O)(n1c(C(=O)NNC=O)ccc1)c1c(F)cccc1,"[1.14088, -0.510968, -0.510497, -0.198042, 0.006456, 0.500529, -0.498048, -0.332557, -0.271558, 0.424854, -0.490513, -0.175973, -0.174831, -0.031761, -0.256172, 0.321356, -0.136678, -0.21612, -0.018023, -0.108795, -0.054237, 0.266899, 0.294295, 0.073943, 0.151756, 0.140272, 0.126945, 0.157323, 0.120833, 0.127135, 0.131298]"
Cc1ncsc1CCN(C)C(=O)Nc1nc(-c2ccco2)n[nH]1,"[-0.378682, 0.209327, -0.365672, 0.007972, 0.026866, -0.058591, -0.166773, -0.02137, -0.184031, -0.223049, 0.621854, -0.578405, -0.474671, 0.488938, -0.544763, 0.257743, 0.135701, -0.211802, -0.204032, 0.033695, -0.137679, -0.327969, -0.205948, 0.120513, 0.135022, 0.123786, 0.137925, 0.104212, 0.095352, 0.082587, 0.085248, 0.113655, 0.128736, 0.105964, 0.328255, 0.151554, 0.145244, 0.115387, 0.327902]"
Cc1cc2n(n1)C(O)C(n1nc3ccccc3n1)C(c1ccccc1)N2,"[-0.380411, 0.289319, -0.44026, 0.29287, -0.052764, -0.421115, 0.291445, -0.553182, -0.04072, 0.284162, -0.335339, 0.127431, -0.145503, -0.094777, -0.091159, -0.151785, 0.129448, -0.345631, 0.086983, 0.038588, -0.131932, -0.09109, -0.0982, -0.088082, -0.129852, -0.414394, 0.12803, 0.126571, 0.123645, 0.162376, 0.052505, 0.39197, 0.122304, 0.125103, 0.107282, 0.109302, 0.124283, 0.05937, 0.107821, 0.1072, 0.10435, 0.105251, 0.106666, 0.30192]"
FC(F)C(=O)N1CCN(c2c(OC)cccc2)CC1,"[-0.206919, 0.347631, -0.202105, 0.37507, -0.510678, -0.141305, -0.050944, -0.041026, -0.176264, 0.072022, 0.167619, -0.190903, -0.132101, -0.232696, -0.108997, -0.119416, -0.197747, -0.047417, -0.045627, 0.052494, 0.085731, 0.076941, 0.0661, 0.091932, 0.097651, 0.096197, 0.108624, 0.11572, 0.103968, 0.101018, 0.108767, 0.088429, 0.063764, 0.107239, 0.077226]"
CC(=O)N1CCN=C1Nc1c(Cl)cccc1Cl,"[-0.482292, 0.598031, -0.54683, -0.263695, -0.038562, 0.008903, -0.479702, 0.46254, -0.429079, 0.127278, 0.062125, -0.096497, -0.149223, -0.081034, -0.154933, 0.057937, -0.062571, 0.149994, 0.143136, 0.15352, 0.086898, 0.086845, 0.083614, 0.08788, 0.298396, 0.128645, 0.116157, 0.132521]"
[O-][N+](=O)c1c(N2c3c(cccc3)CC2)ccc(-[n+]2[nH]oc(=O)c2)c1,"[-0.353006, 0.57862, -0.359394, -0.005904, 0.188513, -0.058721, 0.11603, 0.054529, -0.132507, -0.08472, -0.081708, -0.17614, -0.176825, -0.028892, -0.142008, -0.11433, 0.099411, 0.210555, -0.09279, -0.153508, 0.533045, -0.412146, -0.137161, -0.156504, 0.124698, 0.116348, 0.117927, 0.124238, 0.113152, 0.117286, 0.098722, 0.10767, 0.140946, 0.144755, 0.315331, 0.21263, 0.151857]"
NCc1cccc(I)c1O,"[-0.686816, 0.056117, -0.015757, -0.115874, -0.120659, -0.110084, -0.08697, -0.080279, 0.239277, -0.471192, 0.287003, 0.277678, 0.068229, 0.051462, 0.102913, 0.110157, 0.116671, 0.378122]"
O=C1N(C)C2=NC3(CN2c2nc(Cc4ccccc4)n(C)c21)CCCC3,"[-0.540147, 0.462628, -0.142901, -0.199767, 0.406722, -0.584671, 0.27796, -0.078759, -0.165732, 0.275291, -0.52206, 0.31021, -0.250409, 0.109713, -0.149214, -0.089708, -0.110064, -0.092064, -0.159185, 0.02781, -0.219566, -0.19701, -0.199745, -0.111511, -0.113995, -0.194531, 0.123648, 0.113671, 0.110219, 0.087907, 0.089027, 0.116893, 0.131076, 0.11237, 0.105474, 0.104942, 0.104174, 0.107638, 0.135822, 0.109718, 0.114315, 0.085689, 0.080826, 0.060111, 0.065701, 0.06125, 0.066078, 0.085801, 0.078352]"
Nc1nc(N)c2c(OCc3ccc(C(F)(F)F)cc3)cccc2n1,"[-0.683694, 0.610577, -0.604101, 0.495278, -0.644136, -0.258353, 0.262912, -0.229478, 0.017326, 0.074694, -0.124706, -0.078661, -0.140776, 0.761727, -0.247593, -0.257577, -0.257051, -0.078572, -0.140805, -0.286803, -0.028463, -0.22338, 0.286748, -0.587226, 0.34766, 0.346307, 0.324754, 0.341591, 0.096537, 0.083831, 0.11716, 0.121372, 0.120409, 0.12093, 0.118633, 0.105484, 0.117444]"
CC1CCc2c(F)cccc2C1NS(=O)(=O)Cc1ccon1,"[-0.359409, 0.02581, -0.146109, -0.150269, -0.05208, 0.2426, -0.158772, -0.237442, -0.070269, -0.163147, 0.010106, 0.116444, -0.588249, 1.208945, -0.574988, -0.561125, -0.358387, 0.235493, -0.290981, 0.064118, -0.033118, -0.267554, 0.110151, 0.107365, 0.106352, 0.056613, 0.083397, 0.071937, 0.090318, 0.086861, 0.138168, 0.110317, 0.110029, 0.071601, 0.315069, 0.16987, 0.172089, 0.172222, 0.136023]"
O=c1n2c3c([nH]1)cccc3CN(C(=C)C)C[C@H]2CCC,"[-0.590984, 0.619468, -0.228844, 0.043462, 0.161388, -0.437463, -0.204141, -0.106556, -0.174577, 0.016313, -0.052659, -0.212057, 0.282926, -0.509743, -0.401941, -0.078622, 0.14007, -0.187022, -0.069921, -0.325733, 0.341995, 0.125173, 0.104488, 0.109799, 0.071917, 0.089781, 0.133549, 0.147729, 0.131088, 0.120817, 0.120015, 0.069291, 0.076767, 0.06038, 0.089822, 0.097433, 0.066319, 0.060985, 0.096807, 0.101037, 0.101444]"
Clc1ccc(C(=O)Cn2c(=N)occ2C)cc1,"[-0.134712, 0.157318, -0.155273, -0.094749, -0.044576, 0.458519, -0.444904, -0.148395, -0.20652, 0.554895, -0.79738, -0.208586, -0.109441, 0.134068, -0.377719, -0.080281, -0.147259, 0.134653, 0.11958, 0.133521, 0.124304, 0.333225, 0.148687, 0.118452, 0.133047, 0.146805, 0.114668, 0.13805]"
C=CCN[C@H]1C2=C(OC(C)(C)[C@@H]1O)C(=O)c1ccccc1C2=O,"[-0.33066, -0.057498, 0.019686, -0.428019, 0.105717, -0.193897, 0.135094, -0.218801, 0.316047, -0.42549, -0.432932, 0.117969, -0.548665, 0.372803, -0.419329, -0.054859, -0.085424, -0.086044, -0.068975, -0.092565, -0.045064, 0.410207, -0.439936, 0.130076, 0.128889, 0.09002, 0.071002, 0.042178, 0.25145, 0.087506, 0.124044, 0.125631, 0.137675, 0.129559, 0.11797, 0.133627, 0.050938, 0.370864, 0.118115, 0.113367, 0.109565, 0.11816]"
CCOC(=O)C(C#N)(Cc1c[nH]c2ccccc12)NC(C)=O,"[-0.373533, 0.131454, -0.276914, 0.543054, -0.503793, 0.127705, 0.254833, -0.426899, -0.200898, -0.052817, -0.035441, -0.279074, 0.169188, -0.195685, -0.105644, -0.128025, -0.137077, -0.047487, -0.460749, 0.646022, -0.480632, -0.539701, 0.119733, 0.117937, 0.126791, 0.07179, 0.066212, 0.123704, 0.121682, 0.123851, 0.317064, 0.121835, 0.104299, 0.104048, 0.108409, 0.281337, 0.153281, 0.153491, 0.156648]"
Cc1cc(C)c(CNC(=O)C(CC(C)C)NS(C)(=O)=O)c(=O)[nH]1,"[-0.416452, 0.324919, -0.34316, 0.210172, -0.381174, -0.193435, 0.024659, -0.417569, 0.503205, -0.530436, 0.05626, -0.208785, 0.123969, -0.364578, -0.35865, -0.571111, 1.275304, -0.526301, -0.603906, -0.601448, 0.503312, -0.599226, -0.383864, 0.141326, 0.137497, 0.13581, 0.130194, 0.133571, 0.128269, 0.12317, 0.09129, 0.084803, 0.291933, 0.089437, 0.090972, 0.081117, 0.030094, 0.101009, 0.100027, 0.104473, 0.101614, 0.103497, 0.101881, 0.301446, 0.182728, 0.179822, 0.181066, 0.33125]"
CNCC12CC3CC(CC(C3)C1c1ccccc1)C2,"[-0.183637, -0.370123, -0.046998, 0.105965, -0.207095, 0.044738, -0.189877, 0.049694, -0.196154, 0.01966, -0.187875, -0.089524, 0.090351, -0.159776, -0.097744, -0.111711, -0.099741, -0.143803, -0.208389, 0.089062, 0.06553, 0.092426, 0.240487, 0.060205, 0.049332, 0.070671, 0.078703, 0.043773, 0.070838, 0.066806, 0.042891, 0.070217, 0.070366, 0.046768, 0.067913, 0.072801, 0.052597, 0.102577, 0.099479, 0.097517, 0.101001, 0.097019, 0.062694, 0.070365]"
CCCCC(=O)c1c(O)nc(N(C)C)n(C)c1=O,"[-0.325857, -0.072373, -0.114012, -0.261244, 0.511012, -0.483547, -0.408449, 0.51668, -0.468461, -0.583907, 0.466655, -0.148062, -0.214392, -0.218018, -0.16028, -0.213713, 0.51746, -0.528111, 0.097042, 0.097247, 0.091713, 0.059846, 0.059138, 0.071622, 0.070913, 0.096193, 0.1109, 0.422784, 0.114077, 0.112018, 0.092254, 0.102208, 0.114625, 0.110712, 0.116225, 0.116865, 0.132237]"
Nc1nc2cc(C(=O)O)ccc2n1C1(c2ccccc2)CC1,"[-0.668956, 0.520331, -0.564206, 0.161573, -0.157463, -0.09246, 0.641133, -0.572507, -0.559087, -0.106339, -0.176944, 0.110785, -0.20693, 0.2032, 0.023424, -0.129828, -0.089761, -0.099099, -0.093296, -0.133049, -0.259699, -0.273911, 0.333952, 0.354739, 0.13088, 0.426718, 0.114419, 0.118379, 0.100575, 0.104561, 0.105284, 0.106348, 0.098913, 0.134897, 0.132271, 0.13281, 0.128343]"
CC(C)(C)n1c(=O)c(C(=O)O)c(N)c2cccnc12,"[-0.410739, 0.391982, -0.418352, -0.416417, -0.270223, 0.525395, -0.489863, -0.411637, 0.677109, -0.601092, -0.536234, 0.348211, -0.589492, -0.150095, -0.043765, -0.189993, 0.121804, -0.356764, 0.333931, 0.119847, 0.110756, 0.119399, 0.118503, 0.116221, 0.126934, 0.118128, 0.11789, 0.109693, 0.420659, 0.344129, 0.339283, 0.110568, 0.12353, 0.090694]"
FC(F)(F)c1cc(Br)n2ncnc2n1,"[-0.240997, 0.738971, -0.229843, -0.2406, 0.109978, -0.244798, 0.212826, 0.001888, 0.072937, -0.314144, 0.210514, -0.463524, 0.434654, -0.353932, 0.170718, 0.135351]"
S(=O)(=O)(c1cc(-c2nc(C#N)nc(CCC)c2)ccc1)C,"[1.1426, -0.590257, -0.599768, -0.10448, -0.094935, 0.02275, 0.272927, -0.392873, 0.366395, 0.239006, -0.374322, -0.416495, 0.334243, -0.212126, -0.061484, -0.325516, -0.259857, -0.092754, -0.081406, -0.070088, -0.524961, 0.116854, 0.103399, 0.104008, 0.066121, 0.075079, 0.100477, 0.104468, 0.10203, 0.140193, 0.114942, 0.121411, 0.127749, 0.189158, 0.178319, 0.179194]"
CC(=O)OC(C(=O)O)(c1ccccc1)c1ccccc1,"[-0.497339, 0.68756, -0.521545, -0.324644, 0.12236, 0.608689, -0.534755, -0.512994, 0.019046, -0.1234, -0.089745, -0.095976, -0.095134, -0.114148, 0.009507, -0.095229, -0.10156, -0.092706, -0.103929, -0.120375, 0.152897, 0.163755, 0.162875, 0.428077, 0.112823, 0.107958, 0.102607, 0.107058, 0.104502, 0.106627, 0.106653, 0.102265, 0.105812, 0.112409]"
CC(C)(C)c1nnc(N2CCOCC2)nc1Cl,"[-0.384518, 0.234791, -0.386241, -0.386137, 0.028712, -0.101376, -0.312239, 0.431829, -0.147989, -0.070132, 0.033714, -0.297908, 0.034137, -0.070192, -0.440102, 0.267551, -0.069927, 0.10494, 0.108368, 0.111126, 0.111588, 0.115404, 0.099508, 0.09835, 0.113207, 0.116851, 0.088192, 0.099759, 0.08507, 0.059105, 0.085532, 0.058448, 0.092531, 0.088047]"
O=C(Nc1nc(-c2ccccc2)nc(C)c1C(=O)C)C,"[-0.517724, 0.657825, -0.455912, 0.437506, -0.439995, 0.391517, -0.007708, -0.104664, -0.101666, -0.081381, -0.100521, -0.101686, -0.460888, 0.363632, -0.410843, -0.312435, 0.542275, -0.492076, -0.468754, -0.49417, 0.303562, 0.103245, 0.107607, 0.104095, 0.109301, 0.117143, 0.133169, 0.138106, 0.138915, 0.142343, 0.146739, 0.152652, 0.154451, 0.150967, 0.155374]"
CS(=O)(=O)Nc1ccc(C(=O)O)cc1N=C(N)N,"[-0.539243, 1.275097, -0.59475, -0.579734, -0.533067, 0.190423, -0.187886, -0.093436, -0.092332, 0.644712, -0.580946, -0.545145, -0.171745, 0.157818, -0.594436, 0.649082, -0.70742, -0.720031, 0.198079, 0.191465, 0.190107, 0.308312, 0.118147, 0.117505, 0.418343, 0.125644, 0.335047, 0.338123, 0.339764, 0.342507]"
Cc1ccc2c(CC(=O)NS(=O)(=O)N3CCCC3)coc2c1,"[-0.375436, 0.175028, -0.178013, -0.097197, -0.067338, -0.01372, -0.282002, 0.625941, -0.519964, -0.603923, 1.226405, -0.538198, -0.573773, -0.290982, -0.011088, -0.140634, -0.14306, -0.01027, -0.025628, -0.172945, 0.208222, -0.270847, 0.118845, 0.117577, 0.118917, 0.110918, 0.107881, 0.136889, 0.12995, 0.341146, 0.08767, 0.078228, 0.066729, 0.083178, 0.079496, 0.074051, 0.090615, 0.069436, 0.127376, 0.140519]"
O=[n+]1c2c(n(O)c(CC)c1C(=O)OC)cc(C)c(C)c2,"[-0.316702, 0.363514, 0.044031, 0.106407, 0.166394, -0.353916, 0.202287, -0.166598, -0.310301, -0.132581, 0.568016, -0.474398, -0.233527, -0.126758, -0.222519, 0.174873, -0.37889, 0.139967, -0.374789, -0.174152, 0.407445, 0.133919, 0.119255, 0.117413, 0.112901, 0.133823, 0.126262, 0.119637, 0.114117, 0.141371, 0.140909, 0.136953, 0.14055, 0.136494, 0.135913, 0.136766, 0.145911]"
Cc1ncc(CO)c2cc(C(=O)c3ccc4c(c3)OCCO4)oc12,"[-0.390654, 0.227788, -0.370758, 0.015937, -0.021154, 0.094606, -0.540841, -0.007522, -0.216887, 0.117574, 0.371244, -0.454733, -0.036895, -0.108971, -0.196143, 0.161356, 0.137289, -0.191881, -0.234806, 0.01114, 0.014182, -0.232555, -0.157282, 0.106235, 0.130715, 0.13274, 0.131731, 0.091767, 0.058689, 0.080703, 0.370924, 0.159316, 0.112228, 0.139263, 0.139817, 0.077463, 0.099081, 0.081701, 0.097593]"
CC1(C)O[C@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]23)O1,"[-0.469122, 0.546545, -0.467493, -0.365518, 0.081105, 0.107952, 0.005657, -0.32344, 0.354223, -0.041286, -0.340393, 1.380873, -0.792766, -0.603461, -0.602727, -0.413865, 0.561428, -0.471897, -0.46635, -0.356262, 0.031125, -0.370737, 0.139558, 0.136772, 0.135224, 0.139222, 0.135292, 0.137161, 0.064531, 0.0556, 0.082822, 0.101642, 0.097378, 0.098433, 0.392253, 0.384776, 0.137966, 0.144208, 0.140146, 0.142635, 0.136641, 0.141016, 0.073134]"
Oc1ccccc1SCc1nccn1CC(F)(F)F,"[-0.483568, 0.297583, -0.221533, -0.066448, -0.138301, -0.092031, -0.087326, -0.099454, -0.231499, 0.27141, -0.424146, -0.036356, -0.13367, -0.009616, -0.24436, 0.764916, -0.246153, -0.24273, -0.250389, 0.365884, 0.134573, 0.107249, 0.108932, 0.107216, 0.156561, 0.128627, 0.121968, 0.13644, 0.158596, 0.147626]"
O=S(=O)(Oc1ccccc1F)c1cc(F)cc(F)c1,"[-0.544316, 1.195069, -0.539951, -0.355595, 0.159067, -0.185622, -0.094662, -0.081099, -0.213902, 0.203009, -0.13601, -0.040502, -0.233307, 0.346304, -0.14558, -0.324376, 0.346209, -0.147048, -0.232173, 0.142059, 0.109896, 0.113509, 0.144106, 0.165078, 0.185922, 0.163918]"
ClC(=O)c1ccc(NC(=O)c2c(=O)oc3c(cccc3)c2)cc1,"[-0.220175, 0.496623, -0.41678, -0.078422, -0.061165, -0.187322, 0.282703, -0.403898, 0.553336, -0.516346, -0.238969, 0.580401, -0.512324, -0.237836, 0.263926, -0.038347, -0.094565, -0.116594, -0.037009, -0.208523, 0.008954, -0.200246, -0.05886, 0.111367, 0.134807, 0.299485, 0.122914, 0.114356, 0.117046, 0.14693, 0.134414, 0.136803, 0.12332]"
Fc1c(N=c2oc3c(cc(OC)cc3)cc2C(=O)N)cc(F)cc1,"[-0.143007, 0.187186, 0.159321, -0.457737, 0.424959, -0.212537, 0.221455, -0.001504, -0.230874, 0.245668, -0.214682, -0.131814, -0.192079, -0.174367, -0.029441, -0.177959, 0.609757, -0.597401, -0.675609, -0.298943, 0.290231, -0.164998, -0.224294, -0.191316, 0.146739, 0.096166, 0.111745, 0.096879, 0.128637, 0.144462, 0.139941, 0.349495, 0.31718, 0.15996, 0.143741, 0.145039]"
C=C1Nc2cc(-c3ccc(Cl)cc3)nn2C(NCCN(C)C)=C1C,"[-0.549301, 0.251361, -0.354603, 0.29132, -0.419804, 0.160864, 0.040517, -0.096191, -0.16438, 0.155263, -0.150115, -0.161553, -0.10758, -0.354757, 0.025946, 0.23017, -0.424138, -0.003072, -0.056327, -0.141952, -0.227277, -0.22429, -0.059898, -0.337782, 0.14787, 0.150013, 0.324102, 0.15956, 0.112863, 0.132536, 0.12842, 0.114455, 0.268857, 0.079184, 0.05512, 0.070342, 0.050682, 0.097092, 0.097235, 0.074075, 0.100727, 0.073504, 0.094184, 0.119112, 0.114552, 0.113096]"
NCc1sc2ccccc2c1COCc1ccco1,"[-0.680323, 0.043508, -0.038219, -0.03724, 0.020665, -0.14618, -0.10242, -0.10912, -0.118148, 0.028387, -0.07209, 0.043478, -0.268448, -0.016065, 0.169453, -0.242015, -0.199033, 0.034166, -0.156767, 0.281917, 0.285871, 0.082853, 0.07076, 0.116143, 0.102591, 0.101007, 0.107216, 0.060439, 0.077552, 0.074677, 0.092711, 0.145116, 0.137533, 0.110027]"
CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(N)=NO)[C@H]1NC(C)=O,"[-0.321664, -0.155252, 0.199841, -0.159377, -0.321485, -0.333169, 0.14086, -0.115463, -0.063532, 0.638662, -0.578857, -0.54363, -0.205327, 0.130587, -0.480016, 0.504812, -0.696405, -0.386664, -0.410581, 0.065624, -0.454639, 0.625595, -0.477417, -0.576353, 0.095401, 0.096503, 0.097977, 0.080899, 0.077007, 0.045553, 0.081199, 0.081214, 0.100515, 0.100924, 0.100612, 0.069069, 0.114865, 0.429377, 0.111297, 0.102788, 0.062495, 0.278125, 0.332489, 0.330937, 0.379079, 0.077199, 0.295421, 0.145478, 0.14069, 0.146735]"
O=C1c2ccccc2[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@@H]2c2ccccc21,"[-0.457032, 0.447362, -0.074333, -0.110738, -0.100256, -0.083802, -0.137913, 0.065035, -0.033712, -0.143024, 0.663493, -0.525262, -0.547227, -0.15965, 0.667299, -0.542721, -0.560235, -0.0446, 0.062647, -0.135871, -0.083495, -0.102342, -0.102622, -0.080382, 0.111564, 0.109887, 0.106883, 0.097401, 0.085007, 0.124183, 0.423238, 0.108364, 0.420775, 0.096064, 0.108863, 0.107402, 0.109609, 0.110141]"
Clc1nc(N)nc2n(/C=C3/C(CO)(CO)C3)cnc12,"[-0.078562, 0.296068, -0.52002, 0.618503, -0.671017, -0.539997, 0.286556, -0.03046, -0.043753, -0.05619, 0.032665, 0.081315, -0.531551, 0.081527, -0.541054, -0.298733, 0.140848, -0.38122, -0.039505, 0.352938, 0.355102, 0.122328, 0.050441, 0.072721, 0.354286, 0.049987, 0.07184, 0.371164, 0.135238, 0.136553, 0.121983]"
CC(CC(C(N)=O)(c1ccccc1)c1ccccn1)N(C)C,"[-0.387394, 0.154866, -0.224308, -0.067922, 0.596878, -0.684687, -0.565054, 0.075716, -0.124831, -0.096194, -0.107753, -0.096499, -0.136797, 0.226037, -0.179127, -0.027754, -0.162008, 0.092798, -0.361083, -0.165708, -0.229246, -0.220168, 0.10246, 0.119131, 0.108452, 0.044683, 0.084112, 0.086505, 0.322002, 0.34609, 0.109226, 0.102845, 0.09971, 0.098599, 0.097247, 0.119402, 0.110481, 0.116993, 0.086241, 0.098052, 0.097334, 0.070988, 0.096252, 0.073155, 0.100277]"
N=[N+]=C1C=Cc2c(cccc2S(=O)(=O)O)C1=O,"[-0.086074, 0.290377, 0.118418, -0.126178, -0.051825, 0.095629, -0.053574, -0.033444, -0.06168, -0.031508, -0.137999, 1.275769, -0.595131, -0.602404, -0.608892, 0.407444, -0.402842, 0.391199, 0.163994, 0.137044, 0.137392, 0.142267, 0.138726, 0.493289]"
Cn1c(C(=O)N2CCC(C3OCCO3)CC2)c(Cl)c2ccccc12,"[-0.217698, 0.015927, -0.053612, 0.460962, -0.553047, -0.160112, -0.014487, -0.173706, -0.081049, 0.332556, -0.337767, 0.035523, 0.035918, -0.335917, -0.178529, -0.022074, -0.024191, -0.067978, -0.050178, -0.119204, -0.125028, -0.099049, -0.189939, 0.113732, 0.114466, 0.117871, 0.125952, 0.070623, 0.092375, 0.088323, 0.090254, 0.071339, 0.038482, 0.057368, 0.07413, 0.072378, 0.058772, 0.06825, 0.092447, 0.078252, 0.071625, 0.105632, 0.101643, 0.1038, 0.114969]"
Oc1ccc(C(c2ccc(O)cc2)c2ccccn2)cc1,"[-0.516158, 0.32239, -0.222745, -0.118713, 0.054002, -0.11398, 0.05015, -0.119551, -0.223501, 0.322958, -0.512446, -0.254576, -0.119947, 0.238658, -0.187037, -0.029898, -0.163438, 0.09646, -0.386202, -0.113459, -0.255129, 0.405611, 0.12944, 0.098432, 0.083528, 0.101577, 0.131338, 0.40187, 0.124224, 0.113758, 0.117477, 0.107589, 0.114692, 0.085435, 0.112191, 0.124997]"
COC(=O)c1sc2c(F)ccc(OC)c2c1N,"[-0.119688, -0.253839, 0.580081, -0.55457, -0.31478, 0.035287, -0.083671, 0.245293, -0.145688, -0.194271, -0.197362, 0.226119, -0.23577, -0.137191, -0.121409, 0.31321, -0.597605, 0.099925, 0.107504, 0.10095, 0.14764, 0.137005, 0.110778, 0.098441, 0.093555, 0.328833, 0.331222]"
s1nc2c(n1)cccc2N1C(=O)c2c(cccc2)C1=O,"[0.381829, -0.360263, 0.118523, 0.203839, -0.390983, -0.154556, -0.054677, -0.148066, 0.143088, -0.260231, 0.499842, -0.452959, -0.065961, -0.068766, -0.069664, -0.077104, -0.073833, -0.072309, 0.504743, -0.468591, 0.130293, 0.116243, 0.139781, 0.121931, 0.117055, 0.116576, 0.124222]"
CC(C)(C)NS(=O)(=O)c1sccc1C(=O)O,"[-0.408814, 0.418137, -0.428074, -0.421049, -0.59884, 1.183932, -0.577454, -0.540232, -0.229561, 0.175087, -0.151095, -0.130221, -0.032749, 0.672953, -0.532366, -0.527908, 0.116995, 0.117454, 0.126815, 0.117892, 0.115898, 0.121775, 0.122269, 0.115018, 0.113513, 0.319081, 0.167822, 0.149617, 0.424104]"
CC(C)NC(c1ccc(NCCO)cc1)=c1ccc(=C(C#N)C#N)cc1,"[-0.397701, 0.245767, -0.396518, -0.283826, 0.25827, -0.067983, -0.081849, -0.214454, 0.282105, -0.343271, -0.033307, 0.090203, -0.539828, -0.225168, -0.052429, -0.059521, -0.111783, -0.161113, 0.122611, -0.219092, 0.285097, -0.541052, 0.286344, -0.54195, -0.162615, -0.106439, 0.118622, 0.131125, 0.11895, 0.065333, 0.116399, 0.131866, 0.121397, 0.292245, 0.106175, 0.130273, 0.294183, 0.070844, 0.087477, 0.076334, 0.059191, 0.375803, 0.121095, 0.111652, 0.107888, 0.112039, 0.114687, 0.105923]"
N=C(NCc1ccc(F)c(Cl)c1)c1ccccc1,"[-0.743711, 0.439895, -0.425283, -0.006869, 0.072662, -0.124528, -0.204835, 0.233636, -0.142806, 0.034022, -0.094602, -0.176986, -0.001009, -0.11684, -0.096709, -0.097053, -0.093537, -0.130071, 0.301852, 0.282537, 0.072137, 0.082979, 0.118108, 0.14785, 0.133234, 0.110966, 0.107992, 0.102165, 0.106237, 0.108564]"
CC(C(N)=O)n1nnc(-c2ccc(Br)cc2)n1,"[-0.374024, 0.008179, 0.586984, -0.691735, -0.543775, 0.226467, -0.098181, -0.278787, 0.254283, 0.016081, -0.086429, -0.138864, 0.12368, -0.12876, -0.135967, -0.082834, -0.343435, 0.125001, 0.127583, 0.139962, 0.112086, 0.356562, 0.327174, 0.116391, 0.130193, 0.131309, 0.120855]"
COc1cc2c(cc1OC)C1=[N+](CC2)C(c2ccccc2)CC(=O)C1,"[-0.140024, -0.148907, 0.204728, -0.273364, 0.127436, -0.089564, -0.189981, 0.143244, -0.202394, -0.136863, 0.301063, -0.0466, -0.02916, -0.19543, 0.107617, 0.0227, -0.13967, -0.083073, -0.085524, -0.07933, -0.143046, -0.326621, 0.540001, -0.455336, -0.354184, 0.111024, 0.123948, 0.111325, 0.138268, 0.134083, 0.091949, 0.109278, 0.097731, 0.107482, 0.099793, 0.127716, 0.11294, 0.087251, 0.111425, 0.115302, 0.114299, 0.114257, 0.115012, 0.144102, 0.150542, 0.178426, 0.176128]"
NCCc1sc(Br)nc1Br,"[-0.659015, 0.073779, -0.165783, -0.018121, 0.065775, 0.156467, -0.034532, -0.366501, 0.143941, -0.081644, 0.284694, 0.286054, 0.041651, 0.068985, 0.096598, 0.107652]"
CCOc1ccccc1-c1ccc(C(C)N)c(=O)[nH]1,"[-0.357131, 0.120477, -0.286286, 0.220139, -0.200574, -0.071361, -0.11324, -0.110028, -0.092885, 0.226457, -0.238623, -0.056596, -0.143381, 0.236147, -0.383581, -0.714267, 0.507233, -0.601092, -0.366801, 0.112137, 0.115121, 0.113029, 0.044927, 0.055318, 0.132253, 0.108886, 0.107841, 0.111688, 0.130302, 0.116721, 0.050051, 0.110653, 0.110236, 0.116321, 0.286392, 0.276027, 0.327489]"
CC(=O)c1ncc(C(F)(F)F)cc1-n1cncn1,"[-0.47331, 0.504414, -0.451061, 0.056712, -0.291034, 0.101084, -0.146761, 0.767847, -0.249735, -0.239004, -0.248376, -0.087446, 0.109643, 0.099452, 0.124043, -0.408218, 0.161659, -0.316841, 0.153913, 0.164087, 0.153739, 0.10859, 0.144277, 0.133737, 0.12859]"
CNC1=C([N+](=O)[O-])CC([N+](=O)[O-])=C(N2CCNCC2)N1C,"[-0.177748, -0.25526, 0.294166, -0.134752, 0.581899, -0.447042, -0.478797, -0.180743, -0.165726, 0.576407, -0.46338, -0.483718, 0.256768, -0.093266, -0.044864, -0.009885, -0.429831, -0.006267, -0.056538, -0.182904, -0.214026, 0.112181, 0.119978, 0.122213, 0.318382, 0.123691, 0.095326, 0.09151, 0.073645, 0.080817, 0.06232, 0.248304, 0.067797, 0.080724, 0.07086, 0.090012, 0.124996, 0.13116, 0.101591]"
ClCCN(S(=O)(=O)C)N(S(=O)(=O)C)S(=O)(=O)C,"[-0.188542, -0.06047, -0.046233, -0.18461, 1.200797, -0.570386, -0.569175, -0.530107, -0.420091, 1.248788, -0.583344, -0.544697, -0.541199, 1.227229, -0.587782, -0.549467, -0.525161, 0.11596, 0.121851, 0.101389, 0.114258, 0.19775, 0.191827, 0.193227, 0.206509, 0.203314, 0.202661, 0.176329, 0.203197, 0.196177]"
CN(Cc1nc(-c2ccc3c(c2)OCO3)no1)c1ccnn1C,"[-0.221652, -0.161008, -0.123046, 0.397212, -0.489314, 0.301651, 0.005221, -0.109551, -0.200458, 0.170538, 0.159627, -0.217857, -0.25064, 0.223055, -0.247935, -0.286827, -0.086183, 0.174158, -0.336013, -0.005916, -0.354463, 0.156555, -0.243876, 0.109193, 0.114118, 0.090911, 0.110303, 0.127023, 0.11381, 0.142421, 0.145016, 0.078839, 0.0796, 0.154945, 0.117837, 0.11674, 0.127126, 0.118839]"
CCN1C(=O)CC(C(=O)O)C2=C1CCN(Cc1ccccc1)C2,"[-0.3542, 0.029324, -0.165528, 0.527859, -0.560966, -0.274131, -0.10742, 0.66083, -0.54897, -0.538919, -0.097015, 0.124196, -0.202755, -0.022093, -0.187749, -0.074113, 0.088964, -0.134702, -0.095599, -0.114058, -0.095712, -0.159632, -0.053197, 0.113331, 0.102535, 0.116419, 0.083241, 0.07579, 0.128245, 0.128215, 0.107698, 0.417292, 0.0971, 0.097114, 0.075504, 0.048941, 0.081362, 0.053836, 0.100953, 0.101569, 0.09991, 0.101632, 0.104768, 0.050252, 0.069879]"
Cc1ncc(-c2nc3cc(Br)oc3o2)o1,"[-0.446929, 0.472988, -0.441154, -0.04626, 0.07149, 0.304434, -0.393234, 0.06635, -0.269018, 0.178075, -0.043118, -0.181988, 0.326362, -0.206769, -0.193893, 0.159555, 0.156909, 0.156816, 0.145711, 0.183674]"
COc1ccccc1NC(=O)C1=C(C)N=C2NC=NN2C1CC(C)C,"[-0.12599, -0.203452, 0.162713, -0.235935, -0.102808, -0.12006, -0.184034, 0.144415, -0.405636, 0.557772, -0.531573, -0.320699, 0.301583, -0.387629, -0.601122, 0.440708, -0.336932, 0.140466, -0.306943, 0.001679, 0.130821, -0.22674, 0.134007, -0.362032, -0.369484, 0.099619, 0.094866, 0.109015, 0.118796, 0.104196, 0.104427, 0.129518, 0.281452, 0.124134, 0.128558, 0.123451, 0.350039, 0.136304, 0.070587, 0.085139, 0.083675, 0.0409, 0.104087, 0.102023, 0.099668, 0.103896, 0.107433, 0.105122]"
S(c1ccc([N+]([O-])=O)cc1)c1c(CC)[nH]c2nc(N)[nH]c(=O)c12,"[-0.038399, 0.098967, -0.127316, -0.101033, 0.036224, 0.579901, -0.406875, -0.409952, -0.101369, -0.12015, -0.097023, 0.164913, -0.138434, -0.316642, -0.331566, 0.366197, -0.596472, 0.618193, -0.707743, -0.483606, 0.557893, -0.556069, -0.288483, 0.126493, 0.131786, 0.131373, 0.119222, 0.094283, 0.089108, 0.10569, 0.107185, 0.102888, 0.331204, 0.354272, 0.358297, 0.347044]"
CSc1c(C(C)=O)sc2nc(N)c(C#N)nc12,"[-0.347852, -0.002469, -0.050864, -0.160017, 0.555421, -0.482436, -0.45585, 0.065153, 0.153616, -0.398907, 0.405523, -0.629735, 0.023806, 0.263823, -0.419865, -0.235678, 0.110556, 0.155297, 0.134689, 0.135355, 0.16672, 0.157509, 0.141633, 0.356443, 0.358131]"
Cc1cc(Br)c(C)c(O)c1CC(C)N,"[-0.365078, 0.133967, -0.253191, 0.070615, -0.134141, -0.035786, -0.344122, 0.21468, -0.470874, -0.062637, -0.221753, 0.262056, -0.387632, -0.730294, 0.120981, 0.119245, 0.114636, 0.119564, 0.125858, 0.127664, 0.10723, 0.384486, 0.085815, 0.085675, 0.037475, 0.107582, 0.110116, 0.109757, 0.284057, 0.284049]"
S(=O)(=O)(c1nc(OC)ccc1[N+]([O-])=O)c1ccccc1,"[1.02021, -0.560424, -0.536386, 0.05198, -0.362595, 0.422757, -0.19512, -0.141082, -0.235781, -0.029632, -0.009048, 0.58632, -0.375557, -0.364868, -0.107184, -0.075226, -0.090193, -0.061521, -0.091023, -0.07135, 0.108662, 0.122281, 0.10645, 0.148933, 0.14748, 0.11968, 0.116159, 0.110521, 0.11769, 0.127872]"
OCc1cc(-c2ccc(OCC3CCCO3)cc2)on1,"[-0.534872, 0.078615, 0.173895, -0.346754, 0.213546, -0.021666, -0.08442, -0.239311, 0.276485, -0.236906, -0.014927, 0.176406, -0.188796, -0.153308, 0.072358, -0.330433, -0.212068, -0.088021, -0.067239, -0.29295, 0.370758, 0.08977, 0.063998, 0.166922, 0.119211, 0.127357, 0.078753, 0.075063, 0.049168, 0.091564, 0.085624, 0.083311, 0.076308, 0.055042, 0.04202, 0.13334, 0.11216]"
CCOC(=O)c1c(C)c2c(n1C)CCc1cnoc1-2,"[-0.362878, 0.125034, -0.290192, 0.544002, -0.541879, -0.152849, 0.102281, -0.358048, -0.187284, 0.133227, 0.050766, -0.225615, -0.175533, -0.111232, -0.082957, -0.031378, -0.260513, -0.063548, 0.178698, 0.113665, 0.113027, 0.115722, 0.061418, 0.063153, 0.122543, 0.125052, 0.126279, 0.117606, 0.115353, 0.115499, 0.100171, 0.097204, 0.08414, 0.095433, 0.143633]"
CCOc1cccc2c1N(C)CCC1(CCNC1)C2,"[-0.373478, 0.11431, -0.234993, 0.187462, -0.241268, -0.097689, -0.187352, 0.053365, 0.012161, -0.136701, -0.2248, -0.017367, -0.214532, 0.142845, -0.210988, 0.021914, -0.448025, -0.04692, -0.215043, 0.116823, 0.117781, 0.108678, 0.051853, 0.063783, 0.115461, 0.101364, 0.102151, 0.080283, 0.081223, 0.102849, 0.05325, 0.073442, 0.075918, 0.075665, 0.07688, 0.077756, 0.063853, 0.049654, 0.233518, 0.07466, 0.056807, 0.081369, 0.082078]"
S=c1n(C)c(-c2ccc(NC(=S)NC)cc2)n[nH]1,"[-0.590541, 0.31432, -0.059277, -0.201292, 0.234858, -0.000582, -0.09883, -0.160271, 0.240258, -0.41856, 0.422343, -0.5517, -0.315179, -0.161457, -0.184901, -0.102439, -0.304939, -0.169447, 0.121082, 0.117882, 0.122765, 0.12146, 0.13253, 0.316159, 0.294584, 0.096738, 0.097514, 0.109759, 0.128898, 0.115823, 0.332444]"
Cc1nc(COc2ccccc2)[nH]c(=O)c1Cl,"[-0.399464, 0.314004, -0.489032, 0.412267, -0.036564, -0.240793, 0.26564, -0.219154, -0.067288, -0.138415, -0.066551, -0.247263, -0.386152, 0.522398, -0.551496, -0.142169, -0.069577, 0.137645, 0.136621, 0.139649, 0.106044, 0.105661, 0.132844, 0.104158, 0.10554, 0.109331, 0.12384, 0.338277]"
Cc1ccc(S(=O)(=O)C2C=c3c(=O)n(C)c(=O)n(C)c3=N2)cc1,"[-0.3837, 0.193268, -0.153357, -0.071449, -0.13004, 1.036102, -0.561637, -0.559513, -0.028871, -0.053809, -0.143529, 0.513766, -0.503975, -0.189557, -0.207155, 0.571615, -0.534278, -0.135066, -0.20204, 0.327644, -0.454372, -0.068307, -0.153635, 0.123855, 0.124856, 0.129933, 0.121942, 0.121167, 0.143394, 0.140281, 0.128014, 0.118577, 0.123773, 0.126243, 0.129922, 0.117808, 0.120366, 0.121767]"
COC(=O)c1cn(C2COC3C(NC(=O)C4CC4)COC23)nn1,"[-0.123614, -0.237683, 0.567012, -0.536533, -0.03969, -0.085476, 0.128065, 0.005732, 0.014268, -0.293941, 0.083222, 0.083734, -0.452799, 0.568817, -0.572081, -0.151446, -0.217135, -0.210355, 0.008662, -0.31011, 0.083534, -0.130259, -0.209665, 0.113525, 0.105627, 0.105421, 0.168258, 0.104061, 0.078034, 0.090457, 0.057342, 0.09694, 0.303657, 0.113219, 0.112094, 0.115392, 0.118976, 0.1139, 0.084732, 0.076837, 0.069269]"
S=c1n(N)c([C@@H](NC(=O)OC(C)(C)C)CC(C)C)n[nH]1,"[-0.590424, 0.272224, 0.076017, -0.520842, 0.183108, 0.123461, -0.504321, 0.731176, -0.574699, -0.367995, 0.455518, -0.441028, -0.440368, -0.427134, -0.215255, 0.129706, -0.360944, -0.365061, -0.298262, -0.16806, 0.290142, 0.291503, 0.080797, 0.322691, 0.12564, 0.12909, 0.126015, 0.125527, 0.123891, 0.128211, 0.123434, 0.12271, 0.124063, 0.089792, 0.096593, 0.043917, 0.10361, 0.102927, 0.104581, 0.107026, 0.098709, 0.109078, 0.333236]"
O=C(CC(C(=O)O)c1ccccc1)c1cc(F)ccc1F,"[-0.447418, 0.496371, -0.281033, -0.129561, 0.675494, -0.546448, -0.548146, 0.073466, -0.146098, -0.085253, -0.097284, -0.079093, -0.139062, -0.128996, -0.21072, 0.289169, -0.162668, -0.184978, -0.188837, 0.255075, -0.148871, 0.114254, 0.126698, 0.107717, 0.421968, 0.110296, 0.10499, 0.103344, 0.103582, 0.107864, 0.144137, 0.143032, 0.147013]"
CN1CCC2(CC1)CN(c1ncnc3[nH]ccc13)c1ccccc12,"[-0.228254, -0.196561, -0.012991, -0.193927, 0.115136, -0.200431, -0.024239, -0.069946, -0.144034, 0.342982, -0.478791, 0.26377, -0.486079, 0.34321, -0.294302, 0.007924, -0.22721, -0.157832, 0.147119, -0.193842, -0.090021, -0.13682, -0.127788, -0.030063, 0.071653, 0.100299, 0.093912, 0.045829, 0.057296, 0.08342, 0.092415, 0.088675, 0.078419, 0.056575, 0.075069, 0.085643, 0.074757, 0.075325, 0.327011, 0.118244, 0.13189, 0.1104, 0.105111, 0.10077, 0.100278]"
Clc1cc(NCN2C(=S)NCC2=O)c(C)cc1,"[-0.143926, 0.169693, -0.27438, 0.191522, -0.407592, 0.134331, -0.231366, 0.381158, -0.51394, -0.339513, -0.114535, 0.524086, -0.487072, 0.050159, -0.362379, -0.126468, -0.207206, 0.129434, 0.25904, 0.095395, 0.089409, 0.33068, 0.131274, 0.132468, 0.12549, 0.119917, 0.109633, 0.111737, 0.122948]"
N#Cc1c[nH]nc1Cc1ccccc1Br,"[-0.454985, 0.296857, -0.126005, -0.011143, -0.080507, -0.314637, 0.188286, -0.214356, 0.066701, -0.130846, -0.092468, -0.085026, -0.138243, 0.058256, -0.107302, 0.143256, 0.318833, 0.107828, 0.124771, 0.111548, 0.105439, 0.112843, 0.120903]"
Cc1nc(C)n(CNC(=O)c2ccc(Cl)cc2Cl)n1,"[-0.408684, 0.397832, -0.544562, 0.347226, -0.416885, 0.048396, 0.124036, -0.42838, 0.542153, -0.552081, -0.103002, -0.065487, -0.160994, 0.178999, -0.117932, -0.218474, 0.143015, -0.085051, -0.399811, 0.137639, 0.136364, 0.143339, 0.142862, 0.155808, 0.141413, 0.072999, 0.060805, 0.308346, 0.12932, 0.138661, 0.152131]"
CC(C(=O)NCc1ccco1)N1CCN(CC(=O)NC2CC2)CC1,"[-0.369279, 0.03082, 0.514789, -0.552682, -0.410621, -0.055005, 0.17886, -0.249235, -0.202024, 0.020398, -0.158215, -0.195278, -0.05398, -0.051918, -0.192756, -0.175756, 0.54013, -0.57999, -0.431779, 0.152493, -0.267281, -0.268961, -0.057159, -0.046235, 0.113025, 0.115492, 0.115299, 0.055814, 0.304341, 0.086262, 0.112524, 0.153234, 0.142162, 0.114088, 0.059742, 0.0551, 0.078797, 0.075687, 0.110521, 0.069173, 0.293457, 0.085375, 0.121239, 0.116856, 0.11999, 0.116334, 0.051201, 0.077838, 0.085373, 0.051738]"
O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,"[-0.546164, 0.619347, -0.294773, -0.035703, 0.043071, -0.094335, -0.221447, 0.336696, -0.501576, -0.255228, -0.095031, -0.320489, 0.180435, -0.304608, 0.247477, -0.550424, 0.602056, -0.539441, -0.5337, -0.281647, 0.188848, -0.568884, 0.141467, -0.555019, 0.136579, 0.108607, 0.112789, 0.137189, 0.411619, 0.130538, 0.113085, 0.0703, 0.116521, 0.113768, 0.387912, 0.425641, 0.115813, 0.104305, 0.042382, 0.394774, 0.050888, 0.36636]"
CC1COC(CO)CN1C(=O)N(c1ccccc1)c1ccccc1,"[-0.391507, 0.141314, 0.013128, -0.3133, 0.125555, 0.063076, -0.547636, -0.08121, -0.222955, 0.584387, -0.574928, -0.305543, 0.199241, -0.179829, -0.074505, -0.116446, -0.080747, -0.167831, 0.208117, -0.192265, -0.076127, -0.131463, -0.079511, -0.186032, 0.116913, 0.118616, 0.105089, 0.064345, 0.056832, 0.086548, 0.045069, 0.074805, 0.054674, 0.373054, 0.084132, 0.108138, 0.122584, 0.105487, 0.104389, 0.105998, 0.120789, 0.112208, 0.103211, 0.100651, 0.105404, 0.118077]"
Cc1cc(N(Cc2cccs2)CC2CCCO2)n2ncnc2n1,"[-0.400376, 0.377544, -0.394469, 0.303677, -0.133613, -0.065132, 0.007961, -0.174349, -0.11429, -0.188788, 0.078619, -0.094335, 0.187131, -0.19448, -0.152761, 0.07642, -0.328672, 0.016769, -0.32341, 0.174976, -0.505132, 0.434283, -0.492773, 0.134612, 0.132088, 0.13321, 0.142992, 0.092797, 0.101099, 0.130786, 0.12401, 0.15111, 0.09113, 0.089993, 0.039628, 0.077392, 0.083122, 0.08488, 0.078195, 0.055035, 0.041815, 0.121308]"
O=C(O)CC(Sc1nnc(S)s1)C(=O)O,"[-0.566351, 0.698514, -0.541031, -0.309476, -0.11101, -0.016906, 0.086482, -0.192623, -0.213379, 0.121296, -0.095776, 0.063715, 0.649873, -0.503512, -0.531494, 0.423166, 0.141383, 0.157181, 0.154224, 0.178049, 0.407673]"
CC(C)(C)NC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12,"[-0.416485, 0.411123, -0.419368, -0.418048, -0.480149, 0.539688, -0.526946, -0.074963, -0.276643, 0.555223, -0.495602, -0.00939, -0.137775, -0.196894, 0.497091, -0.549454, -0.075543, -0.083737, -0.082663, -0.063973, -0.123138, 0.057159, 0.12714, 0.114904, 0.115312, 0.112145, 0.125508, 0.116617, 0.115621, 0.123641, 0.111535, 0.304677, 0.101917, 0.117552, 0.315838, 0.119384, 0.111652, 0.113568, 0.123475]"
s1c(NNC2CCCC2)nnc1-c1c(C)cccc1,"[-0.047031, 0.259065, -0.25994, -0.319681, 0.149614, -0.176791, -0.114852, -0.114224, -0.193318, -0.304448, -0.215921, 0.133925, -0.027159, 0.142751, -0.373598, -0.160333, -0.082672, -0.106784, -0.12261, 0.290855, 0.241971, 0.043789, 0.07429, 0.075674, 0.063681, 0.06231, 0.066065, 0.061146, 0.080866, 0.076279, 0.118715, 0.120615, 0.123477, 0.110417, 0.103313, 0.108364, 0.112183]"
O=c1c(-c2ccccc2)c(N2CCc3ccccc32)c1=O,"[-0.443394, 0.286416, -0.124097, 0.090785, -0.12539, -0.095578, -0.091868, -0.08831, -0.128222, 0.049807, -0.022571, -0.02308, -0.181697, 0.040306, -0.148105, -0.108275, -0.088435, -0.167922, 0.111346, 0.273395, -0.39032, 0.112928, 0.108782, 0.10652, 0.104702, 0.106144, 0.086841, 0.097266, 0.106745, 0.102712, 0.117544, 0.103513, 0.108189, 0.113323]"
Clc1c(-c2n[nH]c(=S)n2C2CCCCC2)nn(C)c1,"[-0.06635, 0.01734, 0.026983, 0.23112, -0.284794, -0.166964, 0.326223, -0.575173, -0.127502, 0.15152, -0.182886, -0.114958, -0.127587, -0.110754, -0.182319, -0.314314, 0.247258, -0.255549, -0.162328, 0.332503, 0.054037, 0.086552, 0.078557, 0.062777, 0.071618, 0.068188, 0.063623, 0.072301, 0.070589, 0.076009, 0.081969, 0.14067, 0.126788, 0.126627, 0.158227]"
NC(=O)C(CCC(F)(F)F)NS(=O)(=O)c1ccc(Cl)cc1,"[-0.681484, 0.587839, -0.558992, 0.062708, -0.147915, -0.350454, 0.798028, -0.25817, -0.255909, -0.268573, -0.561754, 1.165686, -0.589633, -0.571675, -0.117605, -0.049545, -0.152579, 0.177195, -0.11835, -0.146162, -0.053783, 0.33732, 0.358434, 0.082812, 0.099313, 0.089106, 0.144467, 0.132198, 0.305712, 0.131488, 0.143182, 0.139369, 0.127729]"
CCC(CC)C(=O)N1N=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O,"[-0.324778, -0.089093, -0.102419, -0.090504, -0.329707, 0.483524, -0.49473, -0.066631, -0.217758, 0.065192, 0.635761, -0.546764, -0.532802, -0.259079, 0.148131, -0.694181, 0.174153, -0.476585, 0.645664, -0.484078, -0.574558, 0.103192, 0.097269, 0.099878, 0.074863, 0.071854, 0.079809, 0.080048, 0.065838, 0.101695, 0.105563, 0.106125, 0.423594, 0.126862, 0.111223, 0.075115, 0.297138, 0.277805, 0.091064, 0.295867, 0.152285, 0.151703, 0.142452]"
CC(C)(O)C(O)C(O)(c1ccccc1)c1ccccc1,"[-0.435257, 0.382336, -0.440509, -0.605377, 0.081332, -0.536262, 0.223718, -0.567287, 0.02319, -0.126807, -0.097773, -0.102093, -0.098776, -0.116098, 0.031703, -0.136714, -0.093806, -0.10569, -0.097555, -0.109979, 0.120487, 0.123569, 0.114715, 0.115951, 0.117109, 0.117299, 0.388342, 0.055473, 0.381877, 0.37362, 0.097271, 0.102855, 0.098829, 0.103227, 0.102788, 0.104684, 0.099416, 0.101584, 0.102217, 0.106392]"
CCCc1nnc2sc(C3CCCCN3C(=O)C3CC3)nn12,"[-0.327678, -0.062425, -0.199141, 0.247542, -0.308238, -0.30288, 0.159038, 0.038148, 0.132443, 0.0707, -0.168299, -0.113581, -0.149966, -0.025825, -0.221883, 0.512286, -0.545619, -0.139678, -0.207107, -0.206235, -0.238266, 0.049651, 0.101902, 0.102711, 0.100982, 0.074072, 0.066218, 0.114654, 0.102937, 0.105389, 0.100386, 0.085059, 0.082984, 0.075855, 0.07348, 0.08291, 0.07008, 0.087951, 0.112967, 0.1176, 0.119577, 0.113915, 0.115381]"
NC(CO)COc1ccc(Oc2ccccc2)cc1,"[-0.719224, 0.149954, 0.044494, -0.548583, 0.016662, -0.25056, 0.249981, -0.221962, -0.178038, 0.22578, -0.258776, 0.269383, -0.218557, -0.075343, -0.143184, -0.067813, -0.229677, -0.182787, -0.195925, 0.293694, 0.286605, 0.065889, 0.049853, 0.043537, 0.374553, 0.071564, 0.070116, 0.119886, 0.132037, 0.128729, 0.104752, 0.102632, 0.103263, 0.119059, 0.134291, 0.133714]"
O=c1n(Cc2ccccc2)nc2cc(Sc3ccccc3)ncn12,"[-0.538841, 0.531571, -0.041697, -0.070838, 0.067627, -0.136999, -0.096219, -0.100525, -0.093761, -0.142229, -0.396835, 0.314374, -0.29042, 0.227672, -0.092693, 0.069669, -0.120237, -0.087762, -0.082134, -0.08698, -0.12282, -0.378597, 0.269086, -0.181427, 0.099272, 0.110046, 0.105634, 0.105166, 0.103211, 0.105134, 0.111004, 0.16926, 0.115152, 0.109035, 0.107635, 0.110959, 0.115597, 0.113908]"
CC(=O)c1c(-c2ccccc2)nnn1-c1ccccc1,"[-0.467235, 0.50111, -0.456475, -0.079697, 0.084761, 0.050579, -0.136552, -0.087512, -0.098705, -0.090355, -0.120869, -0.250481, -0.11566, 0.101498, 0.137806, -0.152551, -0.076513, -0.096713, -0.076176, -0.154387, 0.154467, 0.14975, 0.146885, 0.113824, 0.108185, 0.107214, 0.109893, 0.113063, 0.120035, 0.113247, 0.109272, 0.113704, 0.124592]"
CCCCN1C(=N)[C@@H](c2ccccc2OC)N=C1C,"[-0.329309, -0.065959, -0.161565, 0.00082, -0.201306, 0.387081, -0.722761, 0.041208, -0.033369, -0.113732, -0.136776, -0.076214, -0.240311, 0.207514, -0.205472, -0.129981, -0.51587, 0.414818, -0.422114, 0.09975, 0.09852, 0.096816, 0.064126, 0.066742, 0.080324, 0.07333, 0.079808, 0.067614, 0.30428, 0.098332, 0.105757, 0.104211, 0.102414, 0.11836, 0.099064, 0.110741, 0.098155, 0.150726, 0.139628, 0.144598]"
NCCc1cnnn1-c1nc2c(s1)CCCC2,"[-0.684727, 0.086727, -0.232258, 0.132373, -0.142582, -0.199923, -0.118779, 0.050197, 0.230416, -0.411089, 0.177608, -0.047242, -0.006352, -0.138143, -0.119948, -0.120792, -0.170309, 0.283099, 0.28272, 0.065165, 0.064405, 0.100819, 0.101289, 0.143629, 0.091565, 0.086934, 0.075658, 0.077373, 0.073906, 0.075317, 0.092771, 0.100172]"
CCc1nc(C)c(C(C)OC(=O)CC2OCCc3ccccc32)s1,"[-0.314916, -0.136083, 0.211446, -0.425936, 0.234868, -0.382778, -0.148613, 0.248713, -0.405546, -0.319183, 0.648845, -0.545232, -0.34523, 0.187439, -0.305407, 0.064733, -0.208669, 0.071311, -0.155724, -0.10393, -0.106058, -0.140293, -0.019864, -0.006, 0.101904, 0.110526, 0.107543, 0.105043, 0.096441, 0.134861, 0.124893, 0.125528, 0.063006, 0.127621, 0.129202, 0.126707, 0.134596, 0.133268, 0.041249, 0.071236, 0.052347, 0.094659, 0.095598, 0.108743, 0.10423, 0.104163, 0.108742]"
CN(c1ccccc1F)S(=O)(=O)c1cc(C(=O)O)cc2c1CCC2,"[-0.209111, -0.28216, 0.059206, -0.132744, -0.112108, -0.061884, -0.226321, 0.226072, -0.139977, 1.113167, -0.562132, -0.561151, -0.151094, -0.076107, -0.078935, 0.646423, -0.523855, -0.540326, -0.145055, 0.087997, 0.093781, -0.176855, -0.109158, -0.167708, 0.130158, 0.098646, 0.104038, 0.129025, 0.110448, 0.108431, 0.143492, 0.127312, 0.414088, 0.126023, 0.107657, 0.098011, 0.075278, 0.075048, 0.091379, 0.091]"
C=Cc1ccc2cc(OC)cc(N[C@@H](C)CCCN)c2n1,"[-0.31484, -0.105708, 0.22697, -0.181157, -0.094173, 0.070525, -0.36202, 0.288963, -0.208229, -0.13245, -0.364988, 0.204171, -0.360873, 0.19602, -0.394697, -0.178193, -0.163071, 0.077936, -0.695923, 0.090444, -0.342727, 0.134678, 0.135054, 0.110421, 0.118406, 0.115026, 0.120464, 0.098004, 0.108601, 0.096264, 0.139773, 0.274673, 0.047769, 0.10788, 0.108523, 0.108631, 0.076571, 0.073166, 0.075054, 0.064699, 0.053655, 0.046739, 0.251388, 0.278581]"
C=CCc1c(C)nc(N)nc1NCc1c[nH]c(=O)[nH]c1=O,"[-0.357658, -0.015747, -0.138693, -0.205681, 0.324911, -0.396457, -0.576932, 0.601739, -0.697533, -0.56186, 0.380111, -0.370903, 0.02246, -0.19775, 0.11323, -0.375701, 0.692621, -0.609132, -0.491409, 0.547996, -0.550035, 0.134097, 0.137843, 0.092386, 0.086886, 0.098987, 0.129056, 0.128587, 0.128721, 0.341062, 0.341678, 0.26343, 0.089306, 0.083638, 0.11528, 0.335859, 0.355604]"
NCCc1cc(N)cc(I)n1,"[-0.706495, 0.088224, -0.223986, 0.301026, -0.3481, 0.374987, -0.656432, -0.324214, 0.239715, -0.134572, -0.43742, 0.284068, 0.289092, 0.037209, 0.055097, 0.092356, 0.100312, 0.141094, 0.346034, 0.336807, 0.1452]"
CN=c1scc(-c2cc(C)n(C3CC3)c2C)n1C,"[-0.153828, -0.433406, 0.250291, -0.042682, -0.326493, 0.163157, -0.112559, -0.32473, 0.168588, -0.383932, -0.0781, 0.095416, -0.250391, -0.24722, 0.134452, -0.381063, -0.050975, -0.202157, 0.082269, 0.092574, 0.081942, 0.165865, 0.13514, 0.114284, 0.121133, 0.131402, 0.071223, 0.126895, 0.121226, 0.120426, 0.126277, 0.126589, 0.11641, 0.120062, 0.10787, 0.111678, 0.102366]"
N#Cc1sccc1CS(=O)c1ccc(Cl)cc1,"[-0.427705, 0.28479, -0.100881, 0.127693, -0.15033, -0.152144, 0.112504, -0.291951, 0.539809, -0.574318, -0.052408, -0.076171, -0.149622, 0.161854, -0.128631, -0.148319, -0.092063, 0.166999, 0.148229, 0.151131, 0.132692, 0.126063, 0.134953, 0.137555, 0.120269]"
Cc1c(C(=O)CN)c2cccc(Br)c2n1C,"[-0.399243, 0.224129, -0.2646, 0.425622, -0.487248, -0.057725, -0.678903, 0.024992, -0.131549, -0.097521, -0.159339, 0.034255, -0.120571, 0.046722, 0.007469, -0.225679, 0.133612, 0.140926, 0.140894, 0.086371, 0.086135, 0.282924, 0.289055, 0.116028, 0.110729, 0.120292, 0.124467, 0.113727, 0.114027]"
CCOC(=O)C(N)c1c(Br)cnn1C1CC1,"[-0.363086, 0.123359, -0.290431, 0.545999, -0.53089, 0.03885, -0.667715, 0.038787, -0.071944, -0.057676, -0.058447, -0.296818, 0.12856, 0.056615, -0.240477, -0.235546, 0.117114, 0.118979, 0.11309, 0.059176, 0.070491, 0.097653, 0.284184, 0.297095, 0.137787, 0.086552, 0.124589, 0.118909, 0.12937, 0.125875]"
Cc1cc(C(N)C(=O)O)c(Br)s1,"[-0.357652, 0.107869, -0.250189, 0.026229, 0.054442, -0.680543, 0.637957, -0.545422, -0.540711, -0.047144, -0.04928, 0.026469, 0.134465, 0.124862, 0.125767, 0.138478, 0.07948, 0.299696, 0.287122, 0.428106]"
CCCC(C(=O)N1CCc2cccc(F)c2C1)N(C)C,"[-0.319793, -0.074737, -0.175161, -0.011073, 0.467974, -0.533508, -0.174525, -0.032045, -0.191034, 0.089096, -0.182687, -0.063525, -0.245731, 0.255936, -0.154933, -0.095713, -0.04239, -0.139865, -0.236332, -0.228298, 0.094186, 0.103765, 0.098673, 0.062812, 0.065847, 0.080211, 0.084833, 0.046631, 0.080725, 0.079078, 0.10188, 0.084438, 0.111759, 0.106119, 0.140401, 0.083687, 0.1018, 0.104679, 0.075661, 0.102907, 0.075004, 0.102689, 0.100562]"
CC1Oc2ccccc2OC1C(=O)N1CCCn2ncnc21,"[-0.403267, 0.186445, -0.261586, 0.146068, -0.195276, -0.113948, -0.111857, -0.192901, 0.138061, -0.225335, 0.001791, 0.479451, -0.46032, -0.214707, -0.019695, -0.174842, -0.035168, 0.053058, -0.361494, 0.152005, -0.478173, 0.358059, 0.131918, 0.133425, 0.133746, 0.066663, 0.130567, 0.106148, 0.105622, 0.136833, 0.08357, 0.083473, 0.086575, 0.101316, 0.117112, 0.109047, 0.085308, 0.122307]"
S(=O)(=O)(c1nc(C(F)(F)F)c2c(n1)CCC(C)C2)C,"[1.105983, -0.569111, -0.569576, 0.219917, -0.330977, 0.045623, 0.734197, -0.240399, -0.239675, -0.228314, 0.011496, 0.283267, -0.375997, -0.203929, -0.157865, 0.084199, -0.363434, -0.208208, -0.520066, 0.11018, 0.111039, 0.085643, 0.083103, 0.054004, 0.107747, 0.107198, 0.108008, 0.098666, 0.106173, 0.177755, 0.177964, 0.195393]"
CCOC(=O)CSc1ncc(OC)c(Cl)n1,"[-0.365164, 0.126797, -0.294763, 0.64292, -0.532088, -0.304881, -0.040277, 0.331508, -0.361157, 0.022967, 0.102023, -0.180718, -0.135885, 0.240728, -0.074236, -0.401657, 0.116057, 0.115046, 0.117271, 0.064644, 0.067981, 0.150949, 0.149776, 0.113757, 0.121334, 0.103724, 0.103346]"
S1C2=NC(=O)C(=C/c3c(=O)c4c(oc3)ccc(O)c4)/C(=N\[H])N2C=C1,"[0.08857, 0.315162, -0.5394, 0.569044, -0.503299, -0.166104, -0.006493, -0.143498, 0.396149, -0.482935, -0.109865, 0.207885, -0.143404, 0.106996, -0.163419, -0.203851, 0.319637, -0.494916, -0.203599, 0.423159, -0.637775, 0.318505, -0.108776, 0.005692, -0.235008, 0.126967, 0.117147, 0.144363, 0.13593, 0.404319, 0.142953, 0.141577, 0.178286]"
CNC(=O)CNC(=O)c1cc(C2CC2)nc2onc(-c3ccco3)c12,"[-0.158436, -0.371547, 0.530688, -0.580843, -0.106097, -0.391213, 0.521915, -0.52832, 0.024353, -0.241695, 0.289198, -0.088223, -0.214291, -0.21048, -0.408535, 0.354792, -0.089206, -0.208591, 0.113442, 0.155192, -0.201666, -0.199611, 0.045414, -0.138988, -0.143366, 0.098102, 0.091996, 0.111392, 0.293088, 0.102604, 0.116347, 0.310276, 0.138595, 0.099494, 0.117938, 0.118165, 0.119215, 0.117935, 0.143474, 0.147108, 0.120386]"
CCc1nc2n(CCN3CCCCC3)c3ccccc3n2n1,"[-0.313218, -0.149643, 0.352561, -0.554849, 0.341746, -0.110865, -0.032711, -0.06216, -0.202156, -0.027159, -0.144833, -0.111038, -0.142382, -0.021021, 0.088119, -0.177123, -0.104935, -0.109201, -0.156756, 0.079149, 0.046838, -0.399022, 0.104523, 0.102638, 0.104335, 0.096155, 0.101912, 0.086226, 0.088258, 0.077726, 0.0619, 0.036729, 0.064138, 0.067702, 0.068669, 0.066184, 0.064791, 0.077175, 0.069357, 0.052502, 0.047873, 0.125158, 0.107441, 0.1093, 0.129968]"
Cc1c(Cl)c(=O)[nH]c2nnc(C(F)(F)F)n12,"[-0.417231, 0.263549, -0.118857, -0.03257, 0.529773, -0.518645, -0.388462, 0.423903, -0.336903, -0.18535, 0.005511, 0.744823, -0.242483, -0.224575, -0.243041, -0.097491, 0.161573, 0.160916, 0.148533, 0.367026]"
CC(=O)NC(C)(COc1nonc1C)COc1nonc1C,"[-0.477284, 0.650041, -0.605552, -0.492411, 0.262515, -0.420414, -0.019702, -0.190095, 0.267533, -0.327109, 0.066986, -0.241892, 0.161322, -0.365346, -0.020866, -0.186865, 0.270464, -0.330796, 0.066915, -0.245107, 0.164081, -0.369629, 0.158661, 0.140232, 0.157853, 0.302612, 0.129626, 0.132019, 0.125184, 0.095635, 0.096607, 0.145781, 0.141388, 0.144238, 0.09389, 0.085219, 0.142602, 0.146709, 0.144958]"
N=C1N=C(N)[C@H]2N=CN([C@@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)[C@@H]2C(N)=N1,"[-0.768965, 0.629406, -0.630313, 0.466927, -0.618161, 0.031129, -0.444038, 0.209328, -0.224122, 0.211471, -0.329766, 0.097771, 0.052999, -0.546341, 0.117987, -0.550747, 0.106911, -0.526135, -0.02075, 0.444812, -0.621349, -0.5954, 0.301665, 0.335614, 0.34716, 0.104879, 0.109383, 0.067304, 0.063833, 0.079111, 0.061676, 0.382274, 0.063569, 0.397872, 0.077713, 0.366458, 0.10036, 0.348203, 0.300276]"
Cc1cc(Sc2ccc3ncccc3c2N)n(C)n1,"[-0.379985, 0.254657, -0.331375, 0.045532, -0.074507, -0.078637, -0.092309, -0.212308, 0.224957, -0.378254, 0.112373, -0.158036, -0.06782, -0.077678, 0.243879, -0.634908, 0.167112, -0.25061, -0.392515, 0.12611, 0.128315, 0.126295, 0.159415, 0.111928, 0.120092, 0.086242, 0.118046, 0.112037, 0.299858, 0.32314, 0.109567, 0.136776, 0.122613]"
CC1=NC(NC(=O)C(C)C)(C(F)(F)F)C(=O)N1Cc1ccccc1,"[-0.421164, 0.453222, -0.526655, 0.11814, -0.462214, 0.54551, -0.510369, -0.006098, -0.351518, -0.345517, 0.716711, -0.233217, -0.220029, -0.24203, 0.44155, -0.44188, -0.21248, -0.051809, 0.067811, -0.137823, -0.081145, -0.105111, -0.091688, -0.153677, 0.158483, 0.154432, 0.147786, 0.312716, 0.072825, 0.109795, 0.11204, 0.1104, 0.115906, 0.106169, 0.113386, 0.093521, 0.108397, 0.107452, 0.10859, 0.107151, 0.106109, 0.106323]"
O=C(c1c(-c2ccccc2)oc2ccc(O)cc12)N1CCCCC1,"[-0.574035, 0.502582, -0.207424, 0.169825, 0.027119, -0.120576, -0.088319, -0.09794, -0.096684, -0.121302, -0.195187, 0.173221, -0.165277, -0.250229, 0.31653, -0.513965, -0.255601, 0.011594, -0.171933, -0.012837, -0.143826, -0.119088, -0.143946, -0.019146, 0.111731, 0.108175, 0.104813, 0.108249, 0.112605, 0.139312, 0.126896, 0.406437, 0.142624, 0.087645, 0.065085, 0.0827, 0.072054, 0.066492, 0.067453, 0.07737, 0.08542, 0.072135, 0.059246]"
CC1=CC(=O)C2C3CCC(C(C)C)C3(C(=O)O)CCC2(C)CC1=O,"[-0.363231, 0.08315, -0.274009, 0.48001, -0.470454, -0.186098, -0.029034, -0.151524, -0.163329, -0.048911, 0.10363, -0.365183, -0.362135, -0.028134, 0.641651, -0.552107, -0.539316, -0.159131, -0.179534, 0.196566, -0.396916, -0.315681, 0.465063, -0.457105, 0.131443, 0.129463, 0.128246, 0.148478, 0.084414, 0.049548, 0.080551, 0.079207, 0.084716, 0.074152, 0.063664, 0.037795, 0.1027, 0.107356, 0.101176, 0.104196, 0.106528, 0.106868, 0.419433, 0.080237, 0.08637, 0.091877, 0.083676, 0.120085, 0.121917, 0.114482, 0.121032, 0.112151]"
Cn1c(=O)c(S(=O)C2CCCCC2)c(O)c2ccccc12,"[-0.217576, -0.09219, 0.487127, -0.52924, -0.341264, 0.540735, -0.618134, -0.080138, -0.152925, -0.117147, -0.126405, -0.116912, -0.143944, 0.33914, -0.461386, -0.119209, -0.097019, -0.119631, -0.046646, -0.196601, 0.183027, 0.132951, 0.109658, 0.112856, 0.09712, 0.074939, 0.070528, 0.071775, 0.068333, 0.067692, 0.064622, 0.071005, 0.071817, 0.072843, 0.08401, 0.410258, 0.09858, 0.115105, 0.111427, 0.120818]"
O=C(OCc1ccccc1)[C@H]1[C@H]2[C@@H](N(C(=O)C)C(=O)C2)CC1,"[-0.52146, 0.597805, -0.300132, 0.029604, 0.059431, -0.143161, -0.093318, -0.103306, -0.091521, -0.143209, -0.148996, -0.021036, 0.094908, -0.291151, 0.619008, -0.529188, -0.481197, 0.56558, -0.496531, -0.309141, -0.184278, -0.126134, 0.081414, 0.087094, 0.109129, 0.105463, 0.103848, 0.101278, 0.109597, 0.101043, 0.082147, 0.058033, 0.155453, 0.15321, 0.146808, 0.133356, 0.134416, 0.085585, 0.094809, 0.087441, 0.087301]"
O=C(OCC)N1CCN(C(=O)n2nnc3c2nccc3)CC1,"[-0.603909, 0.651427, -0.313174, 0.12706, -0.363973, -0.240138, -0.037376, -0.04302, -0.173097, 0.571061, -0.529385, -0.084651, -0.061515, -0.2319, 0.065005, 0.242697, -0.361994, 0.116226, -0.155235, -0.069678, -0.049145, -0.030911, 0.065815, 0.064381, 0.114289, 0.114557, 0.116751, 0.108887, 0.080522, 0.087938, 0.110223, 0.09815, 0.128578, 0.136092, 0.075945, 0.101602, 0.07645, 0.095445]"
O=C(N=C(N)N)c1c(C)n(-c2c3c(nccc3)ccc2)nc1,"[-0.565722, 0.598167, -0.688582, 0.700928, -0.70837, -0.716395, -0.232129, 0.206953, -0.399274, 0.068886, 0.111727, -0.033355, 0.209672, -0.377274, 0.115693, -0.145456, -0.064314, -0.160305, -0.067262, -0.160618, -0.314146, 0.004806, 0.355416, 0.344292, 0.347988, 0.345674, 0.137417, 0.142002, 0.130268, 0.087477, 0.123811, 0.112053, 0.122252, 0.11528, 0.131437, 0.121002]"
NC1(Cc2cc(CN3CCN(c4ccccc4)CC3)on2)COC1,"[-0.743311, 0.280561, -0.274909, 0.236594, -0.359586, 0.233951, -0.108, -0.192175, -0.061859, -0.052943, -0.188511, 0.186968, -0.205284, -0.08356, -0.148206, -0.079815, -0.217383, -0.050808, -0.063794, -0.068255, -0.287054, -0.019394, -0.310302, -0.012186, 0.298593, 0.297413, 0.11264, 0.114781, 0.171405, 0.101366, 0.082908, 0.053031, 0.077128, 0.08839, 0.080671, 0.112282, 0.101997, 0.098024, 0.101511, 0.110653, 0.077475, 0.084423, 0.055326, 0.082718, 0.066037, 0.07602, 0.068269, 0.076199]"
CC(=O)Nc1cccc2c1N(Cc1cccc3cccnc13)CCC2,"[-0.48744, 0.631639, -0.552675, -0.43022, 0.172819, -0.205583, -0.093964, -0.174679, 0.04958, 0.024844, -0.192495, -0.071018, 0.013626, -0.118464, -0.088108, -0.141208, 0.02602, -0.083928, -0.160024, 0.109495, -0.347828, 0.152827, -0.015443, -0.134396, -0.157861, 0.148318, 0.14737, 0.146614, 0.287355, 0.124377, 0.101732, 0.10342, 0.07254, 0.078323, 0.105417, 0.110623, 0.110281, 0.117214, 0.120469, 0.081709, 0.065088, 0.048218, 0.067744, 0.077776, 0.072117, 0.087779]"
COC(=O)CC1c2ccccc2N2C(=O)Cc3c([nH]c4ccccc34)C12,"[-0.125247, -0.259352, 0.628382, -0.538957, -0.315727, -0.024452, -0.014584, -0.128222, -0.115088, -0.091741, -0.172188, 0.148544, -0.210674, 0.53567, -0.550579, -0.260372, -0.071178, 0.08884, -0.324639, 0.169651, -0.202848, -0.103866, -0.136262, -0.125839, -0.036842, 0.058561, 0.10294, 0.103069, 0.112403, 0.127494, 0.121224, 0.085394, 0.109153, 0.103649, 0.107771, 0.128232, 0.125685, 0.128672, 0.316601, 0.122447, 0.101856, 0.102953, 0.106039, 0.073424]"
Cc1cc(C)nc(C(C#N)C(=O)C(C)Cc2c(C)nn(C)c2C)n1,"[-0.413579, 0.386216, -0.317223, 0.3868, -0.412321, -0.452916, 0.404655, -0.21905, 0.315252, -0.435988, 0.457748, -0.410972, -0.051947, -0.340816, -0.141577, -0.147765, 0.186114, -0.37183, -0.425353, 0.154531, -0.238535, 0.106142, -0.376263, -0.470348, 0.136602, 0.13416, 0.136277, 0.142069, 0.136325, 0.137506, 0.135803, 0.156829, 0.078388, 0.115328, 0.117097, 0.118367, 0.08813, 0.091036, 0.116051, 0.122971, 0.130762, 0.13345, 0.110034, 0.111824, 0.132877, 0.122509, 0.124634]"
CCOC(=O)CS(=O)(=O)N1C(C)CC2CNCC12,"[-0.374993, 0.121659, -0.293176, 0.652514, -0.516688, -0.465608, 1.173363, -0.564985, -0.572851, -0.365551, 0.192928, -0.390497, -0.203536, -0.018587, -0.021825, -0.434509, -0.045655, 0.088864, 0.114581, 0.123977, 0.120687, 0.067667, 0.07044, 0.186174, 0.18367, 0.054196, 0.109164, 0.114407, 0.111114, 0.085713, 0.088973, 0.063106, 0.073734, 0.053804, 0.228286, 0.074639, 0.055169, 0.059633]"
Clc1ccc(N2C(=O)N=C(N3CCOCC3)C2(OC)OC)cc1,"[-0.143805, 0.15141, -0.149764, -0.140182, 0.19862, -0.405191, 0.668492, -0.532298, -0.59056, 0.264447, -0.045965, -0.069707, 0.046362, -0.3026, 0.036279, -0.076509, 0.457691, -0.296633, -0.115967, -0.30856, -0.119198, -0.140376, -0.150591, 0.1278, 0.1317, 0.109764, 0.090618, 0.058788, 0.079353, 0.057059, 0.086607, 0.086158, 0.099163, 0.111377, 0.08827, 0.096199, 0.091979, 0.083103, 0.110505, 0.126921, 0.12924]"
CCOC(COc1ccccc1C(C)(C)C)C(=O)O,"[-0.385976, 0.115046, -0.286385, 0.028384, 0.016252, -0.222133, 0.21976, -0.244949, -0.080643, -0.139247, -0.128441, -0.052287, 0.254993, -0.388606, -0.38702, -0.388246, 0.635578, -0.535862, -0.542003, 0.110674, 0.115779, 0.117798, 0.047194, 0.068142, 0.089873, 0.088403, 0.072029, 0.120865, 0.104824, 0.100293, 0.101293, 0.107699, 0.112352, 0.108177, 0.104968, 0.103857, 0.104874, 0.105562, 0.105838, 0.099753, 0.421538]"
CN1C(=O)C(O)=C(c2ccc3ccccc3n2)C1c1ccnn1C,"[-0.209101, -0.127567, 0.395632, -0.536072, 0.171513, -0.406847, -0.161748, 0.252366, -0.186628, -0.078871, 0.023651, -0.136583, -0.097786, -0.0849, -0.166038, 0.197979, -0.377597, 0.042912, 0.050888, -0.267345, -0.008169, -0.345253, 0.17288, -0.248489, 0.106211, 0.104173, 0.12895, 0.396798, 0.106935, 0.118803, 0.109577, 0.104554, 0.108665, 0.121684, 0.082654, 0.147931, 0.121398, 0.115902, 0.141071, 0.115868]"
CCC(CC)C(N)c1c(C)nc2ccc(Cl)cn12,"[-0.330079, -0.104204, -0.025467, -0.109773, -0.334335, 0.150061, -0.677381, -0.032228, 0.222418, -0.380244, -0.556661, 0.280808, -0.168349, -0.14784, 0.09388, -0.12297, -0.064017, -0.004557, 0.100535, 0.099364, 0.096615, 0.061766, 0.065368, 0.062805, 0.061897, 0.075079, 0.095246, 0.10365, 0.105696, 0.030865, 0.290602, 0.284893, 0.125086, 0.113156, 0.126012, 0.149558, 0.14167, 0.121075]"
Cc1cc(C)c2c(c1)C1(OCCCO1)C(=O)N2C(C)C,"[-0.371128, 0.146466, -0.218582, 0.084473, -0.361458, 0.088561, -0.11592, -0.173202, 0.312512, -0.324566, 0.085292, -0.224801, 0.080331, -0.321894, 0.423696, -0.479683, -0.204339, 0.239817, -0.396418, -0.399897, 0.116115, 0.116678, 0.116187, 0.105977, 0.119745, 0.119962, 0.112418, 0.10438, 0.046834, 0.079212, 0.097717, 0.10421, 0.04863, 0.07987, 0.059745, 0.119129, 0.114389, 0.112064, 0.111551, 0.127902, 0.118024]"
O=C1NC(O)(C(F)(F)F)CC1c1c[nH]c2ccccc12,"[-0.547179, 0.568567, -0.480867, 0.306985, -0.576806, 0.665225, -0.238637, -0.242185, -0.228026, -0.263697, -0.087909, -0.067028, -0.041768, -0.29868, 0.168542, -0.197337, -0.108033, -0.129425, -0.136046, -0.039557, 0.337712, 0.410076, 0.123728, 0.120443, 0.110283, 0.120231, 0.328916, 0.118653, 0.099996, 0.099923, 0.103901]"
COc1cccc(CN(C)C(=N)c2ccccc2)c1,"[-0.132065, -0.217322, 0.272123, -0.254583, -0.057996, -0.183212, 0.10474, -0.064283, -0.147965, -0.227724, 0.383323, -0.741772, 0.020523, -0.12681, -0.091222, -0.105151, -0.091136, -0.127676, -0.278058, 0.096064, 0.1091, 0.095653, 0.116971, 0.104149, 0.098847, 0.084058, 0.08866, 0.112989, 0.106294, 0.090474, 0.296383, 0.113885, 0.105225, 0.102691, 0.104967, 0.111117, 0.128737]"
O=C1CCCC1C(O)(C(F)(F)Cl)C(F)(F)Cl,"[-0.467763, 0.510931, -0.263931, -0.108346, -0.153162, -0.181534, 0.053055, -0.517463, 0.525548, -0.201309, -0.189029, -0.157096, 0.553085, -0.193375, -0.179736, -0.165239, 0.130448, 0.12651, 0.078711, 0.086744, 0.096202, 0.097987, 0.12091, 0.397852]"
O=C(c1ccccc1S(=O)(=O)O)n1nnc2cc(Cl)ccc12,"[-0.458877, 0.509745, -0.035257, -0.094551, -0.052928, -0.071154, -0.071273, -0.124483, 1.260446, -0.581221, -0.549465, -0.612778, -0.049159, -0.059292, -0.207603, 0.11734, -0.188426, 0.153291, -0.122882, -0.131892, -0.129383, 0.096504, 0.127352, 0.12219, 0.124157, 0.13132, 0.467173, 0.15564, 0.135865, 0.139602]"
O=S(=O)(O)CCCCC(Cl)(Cl)Cl,"[-0.619375, 1.317894, -0.603776, -0.643178, -0.320245, -0.095689, -0.116791, -0.245622, 0.341689, -0.143961, -0.12451, -0.126381, 0.463868, 0.156712, 0.148504, 0.096124, 0.092171, 0.08378, 0.090056, 0.120298, 0.128431]"
COc1c(/C=C/C(C)(C)O)cc(C(=O)O)cc1CC=C(C)C,"[-0.130106, -0.228237, 0.160813, 0.010869, -0.13087, -0.146122, 0.437469, -0.433672, -0.434035, -0.602695, -0.133997, -0.08064, 0.649756, -0.570537, -0.543132, -0.136617, 0.018898, -0.136915, -0.214045, 0.180869, -0.379599, -0.369925, 0.091065, 0.088405, 0.107958, 0.10459, 0.118473, 0.121564, 0.122467, 0.11532, 0.119699, 0.119042, 0.116916, 0.383546, 0.119403, 0.420133, 0.109559, 0.09011, 0.087294, 0.095811, 0.112217, 0.112814, 0.111702, 0.117162, 0.116556, 0.110664]"
Cc1nc(C(N)=NC(=O)c2ccc(Cl)cc2)cs1,"[-0.395913, 0.265932, -0.401494, 0.09041, 0.485383, -0.625939, -0.574678, 0.551355, -0.524689, -0.057331, -0.069181, -0.166064, 0.171987, -0.138968, -0.166354, -0.066257, -0.202738, 0.049737, 0.143009, 0.147723, 0.141998, 0.334419, 0.346724, 0.109363, 0.129446, 0.131018, 0.113098, 0.178004]"
Cc1oc(-c2cccs2)nc1C(=O)NC(C)COCC(F)(F)F,"[-0.406218, 0.245581, -0.206815, 0.357514, -0.094232, -0.125174, -0.116337, -0.181805, 0.122931, -0.421241, -0.067687, 0.541991, -0.552467, -0.44148, 0.19447, -0.390881, -0.002601, -0.234786, -0.159718, 0.757192, -0.250027, -0.25859, -0.262105, 0.143158, 0.137794, 0.149396, 0.132722, 0.132609, 0.157616, 0.290109, 0.076133, 0.111774, 0.117856, 0.125008, 0.062589, 0.06732, 0.119444, 0.128954]"
Cc1nc(C(=O)Nc2ncc[nH]2)c(-c2ccccc2Cl)s1,"[-0.399796, 0.279079, -0.382667, 0.016928, 0.52334, -0.524812, -0.443309, 0.47315, -0.501104, -0.045176, -0.085834, -0.314554, -0.03082, 0.016902, -0.113947, -0.098791, -0.068648, -0.156171, 0.122007, -0.105514, 0.020671, 0.145159, 0.144388, 0.150634, 0.334075, 0.117199, 0.123864, 0.333163, 0.115682, 0.112187, 0.113354, 0.129362]"
CC(=O)NC(C)(C)c1noc(-c2sc3cccc(F)c3c2C)n1,"[-0.475383, 0.647385, -0.61548, -0.476595, 0.311053, -0.408735, -0.41311, 0.268962, -0.270562, -0.068613, 0.386589, -0.152016, 0.044424, 0.042463, -0.161392, -0.041853, -0.251358, 0.285808, -0.145054, -0.124609, 0.15745, -0.376406, -0.462515, 0.139355, 0.153494, 0.153481, 0.293532, 0.128986, 0.129785, 0.125095, 0.130745, 0.131022, 0.126409, 0.127152, 0.116833, 0.146916, 0.136166, 0.132691, 0.127883]"
O=C(O)c1n[nH]c2ccc(Br)c(Cl)c12,"[-0.513782, 0.628895, -0.530933, -0.027529, -0.226152, -0.120448, 0.165949, -0.164742, -0.100679, 0.033867, -0.102539, 0.083276, -0.04557, -0.071182, 0.40048, 0.323996, 0.136935, 0.130159]"
COc1ccc(C(CC(=O)O)c2c(O)n(C)c(=O)n(C)c2=O)cc1,"[-0.129906, -0.22371, 0.258316, -0.216808, -0.121492, 0.0399, 0.04927, -0.345091, 0.697162, -0.542776, -0.563084, -0.325141, 0.407461, -0.44454, -0.174695, -0.225299, 0.577165, -0.573007, -0.190271, -0.20191, 0.483147, -0.523538, -0.115746, -0.245917, 0.093354, 0.108039, 0.094822, 0.125563, 0.106856, 0.072415, 0.137963, 0.118139, 0.420471, 0.407832, 0.151981, 0.117473, 0.118658, 0.120788, 0.112213, 0.120432, 0.105805, 0.117707]"
P(=O)(OCC)(OCC)/C=C/n1c(=O)nc(N)cc1,"[1.254699, -0.777122, -0.44471, 0.148323, -0.361891, -0.444095, 0.148415, -0.363135, -0.496774, 0.129108, -0.107114, 0.636813, -0.584027, -0.60948, 0.528862, -0.628339, -0.350003, 0.103764, 0.062582, 0.06342, 0.108398, 0.11154, 0.119319, 0.064186, 0.07044, 0.105255, 0.11537, 0.116538, 0.17507, 0.126201, 0.355512, 0.35324, 0.152158, 0.117476]"
O=C1N(C(C)(C)C)C(N)=NC1(c1ccccc1)c1ccccc1,"[-0.465726, 0.472114, -0.297337, 0.386296, -0.419993, -0.421283, -0.409523, 0.538807, -0.668031, -0.581584, 0.087647, 0.060254, -0.143601, -0.092897, -0.111577, -0.100906, -0.130255, 0.063103, -0.126571, -0.099253, -0.111041, -0.093162, -0.149793, 0.10918, 0.124056, 0.127307, 0.112473, 0.127638, 0.131544, 0.116947, 0.124185, 0.125194, 0.348808, 0.326498, 0.106721, 0.103052, 0.099756, 0.103402, 0.107039, 0.105505, 0.103542, 0.098976, 0.102282, 0.110209]"
CC(C)(C)OC(=O)N1CC(C2CNCC2CF)C1,"[-0.43716, 0.456222, -0.436581, -0.423017, -0.359662, 0.681704, -0.601021, -0.262156, -0.054499, -0.03335, -0.054994, -0.019394, -0.444801, -0.013809, -0.070454, 0.074764, -0.205518, -0.051212, 0.122995, 0.125198, 0.127901, 0.122597, 0.120119, 0.127275, 0.120961, 0.119597, 0.120843, 0.081239, 0.079244, 0.07027, 0.064838, 0.057452, 0.076381, 0.241267, 0.073273, 0.056429, 0.071449, 0.058972, 0.055161, 0.079244, 0.082235]"
NC(c1cc(F)c(Cl)c(Cl)c1)C(F)(F)F,"[-0.667788, -0.01521, 0.090726, -0.263094, 0.271481, -0.134129, -0.03545, -0.059217, 0.127649, -0.086679, -0.211336, 0.730273, -0.255559, -0.236538, -0.256751, 0.294183, 0.307397, 0.115545, 0.147464, 0.137032]"
S(=O)(=O)(N)C1ON=C(c2ccc(OC)cc2)C1,"[1.204138, -0.586309, -0.59775, -0.797109, 0.026927, -0.144463, -0.233511, 0.183405, -0.00659, -0.083024, -0.238075, 0.271343, -0.208456, -0.136915, -0.213252, -0.096531, -0.246133, 0.371198, 0.361098, 0.113565, 0.110837, 0.126453, 0.099221, 0.112321, 0.099502, 0.13292, 0.110838, 0.137524, 0.126826]"
Cc1cc(C(F)(F)F)nc2c(Cl)c(C3CC3)nn12,"[-0.407524, 0.296434, -0.285945, 0.080467, 0.736327, -0.246871, -0.245819, -0.235598, -0.344604, 0.2149, -0.104887, -0.038881, 0.153107, -0.042939, -0.222895, -0.221443, -0.348131, 0.093397, 0.149783, 0.148495, 0.150941, 0.152158, 0.103827, 0.121167, 0.112018, 0.111647, 0.120867]"
O(N1C(N)=NC(N)=NC1(CC)C)Cc1ccccc1,"[-0.163978, -0.175426, 0.556364, -0.673852, -0.666143, 0.608268, -0.692427, -0.634903, 0.397437, -0.168132, -0.309189, -0.42554, -0.015071, 0.075372, -0.141836, -0.095802, -0.103071, -0.094982, -0.152431, 0.346192, 0.360696, 0.332817, 0.336809, 0.079327, 0.077667, 0.097471, 0.098579, 0.098965, 0.116039, 0.126198, 0.127079, 0.075894, 0.070126, 0.107729, 0.106005, 0.101899, 0.104656, 0.111195]"
COc1cc2c(cc1OC)C(=O)C1(CO)COC(=O)C1C2,"[-0.134743, -0.168774, 0.17603, -0.281775, 0.113283, -0.10573, -0.186491, 0.137492, -0.207886, -0.132247, 0.406034, -0.465528, -0.055191, 0.072343, -0.516633, 0.016915, -0.286657, 0.586309, -0.525019, -0.155821, -0.175745, 0.103453, 0.114901, 0.102447, 0.128758, 0.13494, 0.095866, 0.098425, 0.087486, 0.08081, 0.063701, 0.369644, 0.092683, 0.084156, 0.117996, 0.111597, 0.102972]"
CSc1nc(C2CC2)cc(C(=O)NCC(C)(C)CC(C)O)c1C#N,"[-0.345501, -0.028287, 0.183147, -0.356399, 0.289385, -0.082021, -0.216455, -0.21073, -0.236389, 0.018799, 0.519546, -0.539251, -0.390861, -0.03233, 0.203526, -0.383649, -0.388716, -0.268752, 0.317567, -0.424785, -0.591103, -0.081867, 0.273975, -0.428242, 0.139363, 0.159625, 0.140795, 0.099983, 0.116801, 0.118571, 0.117599, 0.117988, 0.140982, 0.289446, 0.073601, 0.091941, 0.104374, 0.110892, 0.112385, 0.112981, 0.114958, 0.10925, 0.086084, 0.086346, 0.034722, 0.113794, 0.118691, 0.116, 0.372221]"
COc1ccc(C)cc1S(=O)(=O)CC(N)c1ccco1,"[-0.130324, -0.192411, 0.262986, -0.226381, -0.10068, 0.136639, -0.372899, -0.122873, -0.222286, 1.112339, -0.588619, -0.608922, -0.34198, 0.160201, -0.698083, 0.135774, -0.242232, -0.193275, 0.013125, -0.161362, 0.102396, 0.113862, 0.098746, 0.126202, 0.114506, 0.114912, 0.117815, 0.120221, 0.123719, 0.150519, 0.142046, 0.075505, 0.296673, 0.288742, 0.145202, 0.138812, 0.111385]"
COc1ccc(-c2cc(=O)[nH]c(NS(C)(=O)=O)n2)cc1,"[-0.132221, -0.21093, 0.270464, -0.243373, -0.088898, -0.010421, 0.295359, -0.421391, 0.591544, -0.581656, -0.457902, 0.588193, -0.587871, 1.289134, -0.544978, -0.566873, -0.561781, -0.541029, -0.084885, -0.214407, 0.097938, 0.097067, 0.110756, 0.123265, 0.113576, 0.150333, 0.337447, 0.353893, 0.195962, 0.200957, 0.195558, 0.10598, 0.131189]"
CCOC(=O)COc1ccc2c(C#N)c3ccccn3c2c1,"[-0.36786, 0.123669, -0.306204, 0.600258, -0.517806, -0.090599, -0.219687, 0.263292, -0.236089, -0.095813, -0.008706, -0.175634, 0.303624, -0.49757, 0.146703, -0.163835, -0.05529, -0.174285, 0.015529, 0.016511, 0.114064, -0.292214, 0.119192, 0.116138, 0.116242, 0.066917, 0.066921, 0.111721, 0.110893, 0.124246, 0.120828, 0.136737, 0.120521, 0.130595, 0.126902, 0.150088]"
CCC1CCC(C)N1C(=O)c1ccc(Cn2ccccc2=O)o1,"[-0.321775, -0.136533, 0.135667, -0.178398, -0.168164, 0.175385, -0.394507, -0.209919, 0.430979, -0.564818, 0.079955, -0.179231, -0.230965, 0.203911, -0.107175, -0.081945, 0.043437, -0.217936, -0.001882, -0.272338, 0.49477, -0.585658, -0.178673, 0.094323, 0.102976, 0.102719, 0.073312, 0.081437, 0.052759, 0.089304, 0.080133, 0.083047, 0.080961, 0.038887, 0.112765, 0.117474, 0.106373, 0.159797, 0.158941, 0.130432, 0.115819, 0.108735, 0.126736, 0.11182, 0.137067]"
FC(F)(F)COc1ncccc1C(=NO)N(Cc1occc1)C,"[-0.244971, 0.757825, -0.240849, -0.252727, -0.150884, -0.221047, 0.381505, -0.41927, 0.114752, -0.184014, -0.041287, -0.134068, 0.25229, -0.273411, -0.36633, -0.122749, -0.099182, 0.193751, -0.159406, 0.016589, -0.207163, -0.254179, -0.220243, 0.132411, 0.126369, 0.088891, 0.123991, 0.121502, 0.376283, 0.107596, 0.088836, 0.113843, 0.140183, 0.152487, 0.106627, 0.100091, 0.095956]"
CCc1nc(CC)c2c(=O)n(CCCO)ccc2c1C(=O)OC,"[-0.316618, -0.153251, 0.272333, -0.39508, 0.297706, -0.151588, -0.32038, -0.203597, 0.470209, -0.542967, -0.081622, -0.031311, -0.205546, 0.130764, -0.56089, 0.048384, -0.269103, 0.153716, -0.228304, 0.595424, -0.522588, -0.239681, -0.131489, 0.100972, 0.105338, 0.103774, 0.084491, 0.094165, 0.101956, 0.102103, 0.100711, 0.096025, 0.096626, 0.083957, 0.093175, 0.092054, 0.084985, 0.041416, 0.062467, 0.373524, 0.114022, 0.13269, 0.112215, 0.104002, 0.104812]"
Cc1nonc1Cn1cccc(C(F)(F)F)c1=O,"[-0.381578, 0.193204, -0.248012, 0.07158, -0.20357, 0.085312, -0.073803, -0.050435, 0.055842, -0.199031, 0.021941, -0.302306, 0.793898, -0.256507, -0.254155, -0.253536, 0.481648, -0.544136, 0.14664, 0.150252, 0.138472, 0.116613, 0.139577, 0.111634, 0.132699, 0.127758]"
COc1ccc(Oc2cc(C(F)(F)F)cnc2N)cc1,"[-0.127857, -0.222841, 0.236944, -0.183939, -0.205463, 0.226384, -0.237689, 0.09799, -0.128969, -0.223911, 0.774299, -0.262646, -0.262074, -0.246856, 0.112483, -0.416007, 0.368463, -0.634503, -0.185908, -0.215665, 0.093371, 0.108188, 0.093427, 0.131804, 0.121581, 0.151534, 0.096996, 0.338064, 0.350974, 0.132681, 0.119143]"
Cc1noc(CNC(c2cccs2)c2ccc(Cl)s2)n1,"[-0.418113, 0.42192, -0.32689, -0.095009, 0.415947, -0.093007, -0.450946, 0.117302, -0.0329, -0.17861, -0.118058, -0.194884, 0.054391, -0.038751, -0.146773, -0.184903, 0.0504, -0.070121, 0.035413, -0.519712, 0.15503, 0.155708, 0.153774, 0.092599, 0.127946, 0.253056, 0.10477, 0.140158, 0.132933, 0.160142, 0.141307, 0.15588]"
Cc1ccc(NS(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)cc1F,"[-0.355659, 0.021836, -0.122989, -0.215868, 0.267675, -0.543621, 1.194047, -0.564464, -0.559695, -0.44749, 0.348705, -0.416587, -0.108641, -0.225596, 0.575353, -0.547289, -0.189916, -0.195506, 0.5209, -0.519123, -0.324616, 0.250737, -0.155136, 0.118435, 0.122304, 0.117153, 0.113739, 0.129674, 0.337639, 0.165565, 0.15991, 0.138323, 0.123344, 0.122762, 0.139655, 0.118163, 0.126749, 0.124324, 0.155202]"
Cc1cc(N2CCCC2)c(N)c(=O)n1C1CCCCC1,"[-0.40127, 0.236091, -0.350491, 0.110857, -0.196548, -0.018638, -0.143906, -0.141371, -0.030114, 0.021411, -0.616359, 0.39576, -0.588681, -0.141515, 0.128044, -0.185261, -0.115639, -0.123165, -0.11576, -0.186995, 0.127208, 0.125334, 0.135367, 0.126835, 0.078584, 0.054073, 0.073823, 0.075634, 0.073683, 0.069501, 0.078936, 0.060731, 0.291628, 0.299183, 0.073066, 0.086537, 0.071875, 0.066802, 0.066095, 0.066016, 0.067238, 0.065455, 0.070567, 0.081019, 0.078358]"
S1C(NC(c2ccccc2)C)=NC(=O)C1(C(O)(C)C)C,"[-0.110566, 0.394361, -0.348116, 0.170334, 0.039036, -0.141969, -0.087875, -0.104406, -0.085218, -0.146615, -0.392352, -0.573539, 0.545992, -0.498868, -0.021575, 0.39863, -0.578399, -0.45042, -0.4129, -0.375175, 0.314094, 0.062654, 0.109857, 0.108042, 0.108053, 0.107596, 0.112544, 0.123887, 0.114755, 0.127226, 0.368556, 0.132438, 0.112414, 0.126034, 0.13144, 0.123844, 0.11797, 0.124858, 0.129582, 0.123798]"
CCC(C(=O)Nc1nccs1)N1CCN(c2ccccc2)CC1,"[-0.324719, -0.112485, -0.029661, 0.541183, -0.47925, -0.433547, 0.337428, -0.386198, 0.039517, -0.238755, -0.007382, -0.211722, -0.047261, -0.042634, -0.177013, 0.186104, -0.210211, -0.081285, -0.15211, -0.075187, -0.224031, -0.045869, -0.056478, 0.108808, 0.105794, 0.105641, 0.07952, 0.079262, 0.048884, 0.31605, 0.117284, 0.163671, 0.057141, 0.076162, 0.087829, 0.070004, 0.109622, 0.10195, 0.099376, 0.098184, 0.105539, 0.056737, 0.079555, 0.089782, 0.074769]"
Nc1c(F)c(F)cc(Br)c1Br,"[-0.615756, 0.199508, 0.050014, -0.112742, 0.212293, -0.125037, -0.294536, 0.095826, -0.093867, -0.07537, -0.07039, 0.324705, 0.341092, 0.164259]"
Cc1nc2ccccc2n1-c1c(N)cccc1Cl,"[-0.424527, 0.383483, -0.508653, 0.150217, -0.160039, -0.117383, -0.106609, -0.173403, 0.081779, -0.145197, -0.021813, 0.263315, -0.632446, -0.237052, -0.047964, -0.220937, 0.104309, -0.097143, 0.14498, 0.136663, 0.155109, 0.120244, 0.102566, 0.104601, 0.116719, 0.32463, 0.337914, 0.12199, 0.114152, 0.130496]"
[S@+]1(O)[C@](c2cc(F)ccc2)(C(=S)NC)CCCC1,"[0.595275, -0.482948, -0.023854, 0.058951, -0.243716, 0.316463, -0.153438, -0.204407, -0.0482, -0.156902, 0.255555, -0.441975, -0.188, -0.177384, -0.174954, -0.130344, -0.118148, -0.24529, 0.440705, 0.132354, 0.152296, 0.123878, 0.11676, 0.318335, 0.117403, 0.109536, 0.131376, 0.112255, 0.112257, 0.104456, 0.084721, 0.116859, 0.093715, 0.158054, 0.138357]"
Brc1c(Cn2c(=O)c(/C=C/C(=O)NO)ccc2)cccc1,"[-0.095824, 0.056086, 0.030121, -0.064309, -0.086366, 0.443494, -0.546534, -0.079352, -0.007238, -0.272849, 0.541883, -0.550917, -0.275457, -0.398288, -0.035076, -0.208434, 0.0556, -0.132546, -0.092604, -0.079174, -0.134181, 0.103821, 0.114222, 0.114163, 0.119353, 0.286631, 0.367337, 0.122465, 0.128137, 0.109366, 0.11673, 0.110842, 0.115452, 0.123445]"
C=[N+]1N=C(CCC2CCN(Cc3ccccc3)CC2)c2ccccc21,"[0.015389, 0.239028, -0.327417, 0.298332, -0.198363, -0.157557, 0.036164, -0.18104, -0.017791, -0.211653, -0.074739, 0.085133, -0.161254, -0.092636, -0.112136, -0.095558, -0.138252, -0.024012, -0.185272, -0.061028, -0.061715, -0.060764, -0.04284, -0.122027, 0.075528, 0.184783, 0.19404, 0.132586, 0.120656, 0.071767, 0.100488, 0.036128, 0.075203, 0.086289, 0.044822, 0.060453, 0.082789, 0.049855, 0.104724, 0.100656, 0.103833, 0.103532, 0.098072, 0.053057, 0.073436, 0.083707, 0.078062, 0.135838, 0.130024, 0.12631, 0.14537]"
CCN(C(=O)O)c1ccc(F)c(F)c1I,"[-0.34826, 0.046579, -0.300794, 0.732682, -0.591114, -0.550855, 0.170467, -0.139979, -0.181502, 0.19172, -0.126833, 0.166177, -0.120747, -0.122107, -0.004399, 0.113099, 0.119172, 0.107553, 0.072811, 0.072174, 0.405103, 0.138697, 0.150358]"
O=P(O)(O)C(CCOc1ccccc1)P(=O)(O)O,"[-0.812608, 1.389355, -0.689588, -0.686294, -0.519762, -0.10802, 0.056642, -0.247384, 0.261052, -0.229985, -0.079232, -0.155335, -0.074779, -0.248296, 1.390081, -0.820375, -0.683702, -0.684331, 0.468165, 0.458692, 0.166104, 0.100234, 0.10039, 0.079573, 0.069542, 0.131441, 0.108845, 0.107474, 0.110658, 0.122922, 0.455032, 0.463487]"
Cc1ccccc1OC(C)c1nnc(SCC(N)=O)n1C,"[-0.35747, 0.055801, -0.149353, -0.134137, -0.084242, -0.242901, 0.197295, -0.256526, 0.181885, -0.39358, 0.182124, -0.284847, -0.273823, 0.161604, -0.028983, -0.27657, 0.639701, -0.695364, -0.601551, -0.000998, -0.216536, 0.118208, 0.119181, 0.114561, 0.108859, 0.104177, 0.106079, 0.123298, 0.06087, 0.13369, 0.125311, 0.133101, 0.148353, 0.152375, 0.304706, 0.358874, 0.114125, 0.123306, 0.129398]"
O=C1CN(c2cc3cc(C4CCCC4)ccc3cc2O)S(=O)(=O)N1,"[-0.529128, 0.597941, -0.152231, -0.267075, 0.117559, -0.252926, 0.082109, -0.216225, 0.076628, 0.004616, -0.150493, -0.122135, -0.125419, -0.14825, -0.148337, -0.141566, 0.065801, -0.261075, 0.221151, -0.496321, 1.281705, -0.568577, -0.541789, -0.572904, 0.131831, 0.133162, 0.122162, 0.110023, 0.0537, 0.071607, 0.069207, 0.066617, 0.064938, 0.063809, 0.067036, 0.068456, 0.069882, 0.105307, 0.110564, 0.140428, 0.417785, 0.380427]"
CN1CCCCC1CCOC(CN)Cc1ccccc1,"[-0.22893, -0.209691, -0.026817, -0.150586, -0.111923, -0.178125, 0.12332, -0.223003, 0.069745, -0.319304, 0.156156, -0.008536, -0.681256, -0.250166, 0.11628, -0.159752, -0.09348, -0.116352, -0.094102, -0.157367, 0.09562, 0.098828, 0.070362, 0.053044, 0.067518, 0.06561, 0.071665, 0.061495, 0.064118, 0.080652, 0.078789, 0.02868, 0.084544, 0.087031, 0.04894, 0.045291, 0.043244, 0.071484, 0.062347, 0.280399, 0.274547, 0.1003, 0.088664, 0.10952, 0.101651, 0.102186, 0.101371, 0.10599]"
CCN(C(C)(C)C)C(C)(C)C(=O)N1CCNCC1,"[-0.35559, 0.018199, -0.295177, 0.347353, -0.406807, -0.418964, -0.396383, 0.213604, -0.415706, -0.402771, 0.445152, -0.501546, -0.212848, -0.049619, -0.011581, -0.442046, 0.003589, -0.045305, 0.104408, 0.107233, 0.097494, 0.056829, 0.058506, 0.108415, 0.111703, 0.107803, 0.114498, 0.109407, 0.112833, 0.11513, 0.114654, 0.113385, 0.120493, 0.113294, 0.111151, 0.126827, 0.109772, 0.116792, 0.072683, 0.06944, 0.083853, 0.058338, 0.242738, 0.058246, 0.057291, 0.068259, 0.08497]"
[O-][N+](=O)c1c(-n2ncc3c2nc(=O)n(C)c3N)cccc1,"[-0.374623, 0.583933, -0.386057, -0.01293, 0.133016, 0.045015, -0.276724, 0.027472, -0.287556, 0.323503, -0.570912, 0.629596, -0.571053, -0.160476, -0.22039, 0.440889, -0.642516, -0.150638, -0.057348, -0.085427, -0.115334, 0.126774, 0.142961, 0.114804, 0.114287, 0.365909, 0.358166, 0.135388, 0.11881, 0.114622, 0.13684]"
COC(=O)C1=C(C)N=C(C(=O)Cn2nc(-c3ccco3)oc2=O)C1C,"[-0.127644, -0.243565, 0.579344, -0.53329, -0.209324, 0.30508, -0.401936, -0.367516, 0.152046, 0.415601, -0.396164, -0.161366, -0.047488, -0.354046, 0.3164, 0.102277, -0.170508, -0.197817, 0.061444, -0.126403, -0.274816, 0.62627, -0.520934, 0.004644, -0.341026, 0.108673, 0.104244, 0.104424, 0.137779, 0.141132, 0.133319, 0.137744, 0.137449, 0.157928, 0.151589, 0.123265, 0.116324, 0.119045, 0.120035, 0.117788]"
CN(C(=O)c1ccncc1)C1CC(C)(C)N(C)C(C)(C)C1,"[-0.224777, -0.145641, 0.467838, -0.593926, 0.028167, -0.173049, 0.103573, -0.377342, 0.103997, -0.172657, 0.142479, -0.262507, 0.318426, -0.419605, -0.416884, -0.264428, -0.208444, 0.312085, -0.42467, -0.401341, -0.26121, 0.121553, 0.113334, 0.107446, 0.137253, 0.093007, 0.092269, 0.13731, 0.058613, 0.090297, 0.102016, 0.109736, 0.113073, 0.111086, 0.119324, 0.117, 0.115679, 0.096799, 0.092691, 0.075972, 0.109338, 0.108174, 0.111906, 0.11113, 0.114854, 0.122572, 0.097284, 0.090197]"
S(c1ncnc2[nH]c(=O)[nH]c12)c1n(C)cnc1[N+]([O-])=O,"[-0.042682, 0.141777, -0.382384, 0.250641, -0.428572, 0.357364, -0.450432, 0.685782, -0.559178, -0.409025, 0.048168, 0.006385, 0.052699, -0.229338, 0.119889, -0.393899, 0.079458, 0.594495, -0.403494, -0.349469, 0.087592, 0.375669, 0.336335, 0.135721, 0.121745, 0.115847, 0.138906]"
s1c(COc2ccccc2)nc(-c2c(C(=O)NN)noc2C)c1,"[0.08259, 0.162006, 0.014772, -0.243439, 0.26658, -0.248342, -0.069085, -0.140979, -0.072059, -0.214993, -0.384786, 0.212655, -0.151946, 0.041338, 0.49487, -0.522911, -0.243476, -0.510568, -0.243113, -0.065532, 0.282659, -0.403602, -0.257597, 0.0986, 0.092135, 0.120737, 0.107268, 0.10372, 0.10376, 0.129388, 0.287193, 0.28216, 0.281054, 0.150476, 0.146681, 0.138807, 0.17298]"
CCNCc1ccoc1CN(C)c1ccc(F)cc1,"[-0.367365, 0.073202, -0.432647, 0.006346, -0.039876, -0.254706, 0.021387, -0.165161, 0.122704, -0.085381, -0.187938, -0.229343, 0.148239, -0.143674, -0.221138, 0.295112, -0.174537, -0.215332, -0.128976, 0.10771, 0.102059, 0.096183, 0.045586, 0.058354, 0.241025, 0.043783, 0.072308, 0.140595, 0.111706, 0.069207, 0.093651, 0.104125, 0.07808, 0.107308, 0.117254, 0.137262, 0.136321, 0.116568]"
[S+]1(O)C(C)=C(C(=O)OCc2ccccc2)N2C(=O)CC12,"[0.586041, -0.530786, -0.087693, -0.34541, 0.106298, 0.564904, -0.443664, -0.269848, 0.02938, 0.042645, -0.138402, -0.08616, -0.088189, -0.089679, -0.137875, -0.208867, 0.575755, -0.383179, -0.312707, 0.054454, 0.465182, 0.12429, 0.148057, 0.147378, 0.10286, 0.095916, 0.116035, 0.112064, 0.109547, 0.110157, 0.113697, 0.180818, 0.182594, 0.154386]"
COC(=O)c1c(N2CCCC2=O)c2cc(C)ccc2n1C,"[-0.129401, -0.239226, 0.543478, -0.516516, -0.126406, 0.085308, -0.160869, -0.029712, -0.13037, -0.262894, 0.528758, -0.550978, -0.071757, -0.171589, 0.134865, -0.368574, -0.141862, -0.193092, 0.123138, 0.002092, -0.213985, 0.109076, 0.102328, 0.103075, 0.081018, 0.073166, 0.084991, 0.078495, 0.118531, 0.11642, 0.11644, 0.11406, 0.116373, 0.112528, 0.109817, 0.117509, 0.115975, 0.109331, 0.110461]"
O=C1CN=C(Nc2ccccc2F)N1C1CCCC1,"[-0.525767, 0.519692, -0.128676, -0.501487, 0.458484, -0.379375, 0.136306, -0.173096, -0.104234, -0.096376, -0.217227, 0.187621, -0.146106, -0.270749, 0.166152, -0.187713, -0.113184, -0.110681, -0.185802, 0.12572, 0.125361, 0.291991, 0.115083, 0.110874, 0.109847, 0.137358, 0.050061, 0.095322, 0.07678, 0.062167, 0.070136, 0.062667, 0.069824, 0.089843, 0.079185]"
COc1cc2c(cc1OC)C(=O)N(C)C1(CCc3ccccc3C1)N2,"[-0.123614, -0.188588, 0.19664, -0.339516, 0.243149, -0.171899, -0.200814, 0.103726, -0.195958, -0.131938, 0.488125, -0.577012, -0.206774, -0.20027, 0.35478, -0.24052, -0.146214, 0.052771, -0.154715, -0.108158, -0.107539, -0.151704, 0.061589, -0.263409, -0.460896, 0.08983, 0.095916, 0.096726, 0.143276, 0.121641, 0.096484, 0.09792, 0.105719, 0.121401, 0.100344, 0.09785, 0.097157, 0.101288, 0.082252, 0.091392, 0.105469, 0.102955, 0.10222, 0.10781, 0.11109, 0.112304, 0.287715]"
CC(C)Oc1nn(-c2cccc3c2OCC3)c(=O)o1,"[-0.40532, 0.317477, -0.416193, -0.270982, 0.535999, -0.42407, -0.043668, 0.071464, -0.181607, -0.119477, -0.153762, 0.007863, 0.142206, -0.242712, 0.07073, -0.185619, 0.63573, -0.512049, -0.329409, 0.124413, 0.124379, 0.128567, 0.052021, 0.123603, 0.133132, 0.130314, 0.123559, 0.107732, 0.114493, 0.071957, 0.071466, 0.099268, 0.098495]"
O=C1Nc2oc(Br)cc2NC12CCCCC2,"[-0.531071, 0.519519, -0.424266, 0.238506, -0.197479, 0.174115, -0.08198, -0.315562, 0.065379, -0.4273, 0.153941, -0.187248, -0.115599, -0.121868, -0.115495, -0.201088, 0.345223, 0.176796, 0.281333, 0.091219, 0.084683, 0.061517, 0.075113, 0.061452, 0.06678, 0.07233, 0.072707, 0.085459, 0.092883]"
S(C(=O)C)c1c(=O)n(-c2ccccc2)n(C)c1C,"[-0.087425, 0.485985, -0.442657, -0.457642, -0.244033, 0.460797, -0.515301, -0.145644, 0.171917, -0.192556, -0.077951, -0.122551, -0.080562, -0.17532, -0.012376, -0.244861, 0.241616, -0.396062, 0.159245, 0.154453, 0.161498, 0.114077, 0.10343, 0.104208, 0.107657, 0.13144, 0.123865, 0.123947, 0.116131, 0.138176, 0.151246, 0.145252]"
NCc1c(Cl)cccc1OCc1cccs1,"[-0.693183, 0.04739, -0.100595, 0.116953, -0.131026, -0.193887, -0.057837, -0.225969, 0.219177, -0.24541, 0.045867, -0.011576, -0.166473, -0.120089, -0.195135, 0.038426, 0.287683, 0.282485, 0.064287, 0.077951, 0.128498, 0.11865, 0.119565, 0.089008, 0.084153, 0.133227, 0.129755, 0.158106]"
Cc1ccc(S(=O)(=O)c2c[nH]c(-c3ccccc3)nc2=O)cc1,"[-0.380605, 0.1897, -0.165856, -0.042453, -0.124438, 1.079868, -0.569263, -0.60754, -0.326923, 0.159659, -0.302148, 0.40061, -0.016, -0.102648, -0.087913, -0.0824, -0.088374, -0.128236, -0.49244, 0.568531, -0.516147, -0.076355, -0.165929, 0.12076, 0.124905, 0.124617, 0.119736, 0.123816, 0.132512, 0.323173, 0.116543, 0.113917, 0.11038, 0.112531, 0.115057, 0.119248, 0.120108]"
CCOc1cc2c(cc1Cl)[C@H](C)[C@@H]1CNC[C@H]21,"[-0.365633, 0.118518, -0.278101, 0.185287, -0.241474, 0.04542, 0.023275, -0.193693, 0.032575, -0.107098, 0.028158, -0.357457, -0.046098, -0.018169, -0.442572, -0.014768, -0.055095, 0.106268, 0.115246, 0.112574, 0.051833, 0.053572, 0.135712, 0.12521, 0.057418, 0.105836, 0.109162, 0.105105, 0.053739, 0.071074, 0.056815, 0.233671, 0.072043, 0.055098, 0.066551]"
NCc1c(-c2cccc(Cl)c2)nn2cccnc12,"[-0.697807, 0.082867, -0.163565, 0.128737, 0.081845, -0.141721, -0.061479, -0.165278, 0.161685, -0.147584, -0.207802, -0.397496, 0.152308, 0.04538, -0.211654, 0.128666, -0.385557, 0.21429, 0.279787, 0.287018, 0.045142, 0.067575, 0.116941, 0.117638, 0.13481, 0.140673, 0.143298, 0.146688, 0.104596]"
O=C(O)C(=O)/C=C(\O)c1ccc(C2CCCCC2)cc1,"[-0.550577, 0.593963, -0.538979, 0.367208, -0.48133, -0.433863, 0.399106, -0.451217, -0.045869, -0.120665, -0.138055, 0.092096, -0.009732, -0.155369, -0.123017, -0.126557, -0.120285, -0.154006, -0.152045, -0.096851, 0.448835, 0.149684, 0.423497, 0.121046, 0.11696, 0.06224, 0.072251, 0.073565, 0.068311, 0.066943, 0.06833, 0.063483, 0.067252, 0.06547, 0.070536, 0.074168, 0.118878, 0.114596]"
CCN(C(=O)NCC1(CO)CC1)c1ccc(Br)cn1,"[-0.353856, 0.040457, -0.26761, 0.632634, -0.583893, -0.429699, -0.001419, 0.084605, 0.078091, -0.531069, -0.258484, -0.251375, 0.354134, -0.215015, -0.072883, 0.032447, -0.138877, 0.052604, -0.377679, 0.102827, 0.116675, 0.117507, 0.07954, 0.071369, 0.278225, 0.086132, 0.066203, 0.046874, 0.045857, 0.371665, 0.121095, 0.107915, 0.105058, 0.117535, 0.143087, 0.129793, 0.099532]"
CS(=O)(=O)c1cnn(-c2ccccc2)c(=O)c1N,"[-0.534796, 1.170608, -0.600482, -0.607696, -0.306215, 0.055384, -0.250227, 0.039398, 0.163166, -0.184517, -0.079597, -0.10385, -0.083855, -0.172477, 0.383352, -0.502292, 0.239208, -0.556168, 0.181596, 0.182021, 0.194264, 0.113068, 0.132914, 0.105171, 0.104489, 0.110444, 0.112476, 0.341512, 0.3531]"
O=C(OCC1=C[C@H](O)[C@@H](C(C)C)CC1=O)/C=C/C,"[-0.546964, 0.612011, -0.294887, 0.05237, -0.071771, -0.140923, 0.213916, -0.555912, -0.068251, 0.098659, -0.362871, -0.365464, -0.278896, 0.46446, -0.479504, -0.331323, 0.088924, -0.346741, 0.089295, 0.08546, 0.116093, 0.068797, 0.371922, 0.063405, 0.045007, 0.1016, 0.102376, 0.105259, 0.100091, 0.109018, 0.105413, 0.109703, 0.121288, 0.143496, 0.100585, 0.126779, 0.127325, 0.120253]"
Cc1c(N)cnc(N(C)Cc2ccccc2)c1C#N,"[-0.368333, 0.083561, 0.166593, -0.653762, 0.004989, -0.373958, 0.279697, -0.167843, -0.218459, -0.059768, 0.081464, -0.137469, -0.09602, -0.110998, -0.094278, -0.154573, -0.133393, 0.302153, -0.453579, 0.131165, 0.133275, 0.132004, 0.322032, 0.317869, 0.09991, 0.103524, 0.091284, 0.10797, 0.062628, 0.087922, 0.105135, 0.104012, 0.099901, 0.099479, 0.10587]"
CC(C)(O)CCc1cccc(C(=O)N2CCc3c(O)cccc3C2)c1,"[-0.410429, 0.434307, -0.441311, -0.607565, -0.22927, -0.159939, 0.119751, -0.161323, -0.083583, -0.134856, -0.0136, 0.477935, -0.555957, -0.172165, -0.03289, -0.164936, -0.062645, 0.277374, -0.492173, -0.271679, -0.070989, -0.194452, 0.052852, -0.054833, -0.180783, 0.114715, 0.121044, 0.120095, 0.122304, 0.11635, 0.117872, 0.379558, 0.086755, 0.082664, 0.083851, 0.083446, 0.108959, 0.105722, 0.110851, 0.080079, 0.081882, 0.098229, 0.082686, 0.398371, 0.124879, 0.105932, 0.107734, 0.101024, 0.080347, 0.117812]"
CC(NC(=O)c1c(-n2cccc2)sc2c1CCCC2)C(N)=O,"[-0.374486, 0.087687, -0.436832, 0.558447, -0.560898, -0.198377, 0.069792, 0.046577, -0.077559, -0.193287, -0.1905, -0.098772, -0.006611, -0.012342, 0.018371, -0.14891, -0.121356, -0.114441, -0.14692, 0.585633, -0.681203, -0.580079, 0.121912, 0.11755, 0.126912, 0.084725, 0.300249, 0.114033, 0.12892, 0.128757, 0.119042, 0.080419, 0.088278, 0.076154, 0.072918, 0.074817, 0.073378, 0.090142, 0.085327, 0.352239, 0.340294]"
CC(C)(C)OC(=O)NC(C(=O)O)C(C(F)(F)F)C(F)(F)F,"[-0.424671, 0.456841, -0.440076, -0.441039, -0.362204, 0.72895, -0.581941, -0.498834, 0.065839, 0.631779, -0.530735, -0.514027, -0.430251, 0.790115, -0.243812, -0.227714, -0.244487, 0.789237, -0.227949, -0.225615, -0.255494, 0.123429, 0.122059, 0.121697, 0.131338, 0.1254, 0.126659, 0.128316, 0.128416, 0.123022, 0.318547, 0.124431, 0.433657, 0.179116]"
Cc1ccccc1C(C#N)S(=O)(=O)c1ccccc1,"[-0.377804, 0.126403, -0.158338, -0.077514, -0.097661, -0.122946, 0.003575, -0.194842, 0.31695, -0.415647, 1.035129, -0.567856, -0.549701, -0.111603, -0.063661, -0.087242, -0.053645, -0.087105, -0.075429, 0.112834, 0.128571, 0.126832, 0.110103, 0.10742, 0.110011, 0.115107, 0.152525, 0.118322, 0.11916, 0.113036, 0.118956, 0.126058]"
CC(C)COc1nc(NC(C)(C)CO)ccc1N,"[-0.36452, 0.090615, -0.361625, 0.040449, -0.253929, 0.319912, -0.514, 0.384686, -0.482826, 0.32666, -0.407908, -0.411892, 0.043266, -0.534444, -0.28099, -0.148361, 0.110332, -0.652292, 0.102384, 0.105236, 0.105964, 0.053665, 0.104191, 0.101588, 0.103444, 0.063062, 0.065502, 0.276661, 0.123377, 0.114754, 0.117693, 0.119587, 0.117677, 0.106639, 0.048873, 0.04966, 0.370071, 0.116776, 0.119654, 0.30124, 0.309167]"
N#Cc1cn(-c2cnn(Cc3ccccc3)c2)c(=O)nc1O,"[-0.43445, 0.279209, -0.216373, 0.113563, -0.086156, 0.059476, -0.068466, -0.309536, 0.191451, -0.096213, 0.071165, -0.153953, -0.094255, -0.100868, -0.091745, -0.136206, -0.170829, 0.637686, -0.51504, -0.549418, 0.519021, -0.453356, 0.137971, 0.143814, 0.117355, 0.099677, 0.109467, 0.107212, 0.106848, 0.108805, 0.108929, 0.147775, 0.417442]"
O=C1O[C@H](C)CCCCCCCCC[C@H](O)C(=O)/C=C\1,"[-0.531899, 0.629435, -0.325737, 0.266092, -0.411231, -0.199011, -0.116835, -0.123197, -0.128646, -0.12297, -0.128759, -0.121553, -0.129854, -0.174033, 0.141669, -0.552812, 0.416822, -0.441192, -0.198428, -0.141442, 0.045534, 0.120827, 0.12412, 0.119267, 0.083038, 0.082463, 0.065529, 0.071069, 0.057802, 0.067591, 0.064788, 0.062895, 0.067848, 0.066969, 0.067786, 0.06238, 0.062391, 0.06637, 0.069399, 0.072266, 0.094008, 0.084034, 0.06047, 0.380789, 0.124785, 0.149161]"
O=C1c2ccccc2-c2oc(C(F)(F)F)cc(=O)c21,"[-0.412457, 0.445935, -0.06548, -0.070676, -0.076153, -0.077603, -0.08803, -0.030424, 0.284018, -0.112986, 0.065645, 0.724931, -0.233739, -0.233757, -0.225431, -0.252403, 0.475319, -0.485257, -0.292197, 0.122492, 0.115923, 0.117115, 0.125819, 0.179395]"
Cc1nccn1CCS(=O)c1ccccc1N,"[-0.413296, 0.328835, -0.477496, -0.050059, -0.149599, -0.031071, -0.00365, -0.280157, 0.554209, -0.59947, -0.186957, -0.097352, -0.153845, -0.059853, -0.227698, 0.313855, -0.656391, 0.131452, 0.151188, 0.128005, 0.114991, 0.130039, 0.103127, 0.087999, 0.130377, 0.119324, 0.106654, 0.10799, 0.105145, 0.124383, 0.323321, 0.326003]"
FC(F)(F)c1cnc(Br)c(Cl)c1,"[-0.247982, 0.76942, -0.244231, -0.251738, -0.158242, 0.114237, -0.300486, 0.198276, -0.079844, 0.075487, -0.063417, -0.071132, 0.111308, 0.148344]"
CN(C)S(=O)(=O)CCNC(=O)Cc1cn2ccsc2n1,"[-0.210626, -0.252003, -0.207199, 1.163805, -0.582566, -0.576694, -0.340702, 0.045272, -0.42607, 0.580619, -0.601523, -0.304659, 0.20008, -0.20408, 0.039727, -0.02957, -0.232175, 0.070175, 0.204014, -0.473416, 0.113909, 0.093692, 0.108306, 0.111378, 0.111886, 0.090931, 0.143734, 0.146983, 0.086028, 0.080515, 0.31383, 0.136711, 0.127799, 0.153268, 0.145272, 0.17335]"
COC(=O)C1=C(C)N(C2CC2)C(=O)NC1c1c(F)cccc1F,"[-0.128712, -0.24472, 0.581257, -0.543161, -0.314005, 0.282221, -0.409232, -0.22385, 0.114506, -0.262175, -0.236881, 0.63573, -0.597536, -0.474012, 0.189439, -0.221823, 0.289887, -0.136662, -0.256448, -0.026105, -0.257757, 0.29216, -0.147722, 0.101132, 0.103399, 0.10789, 0.129992, 0.141168, 0.138453, 0.072386, 0.116826, 0.126678, 0.122578, 0.135404, 0.327749, 0.069836, 0.14204, 0.115889, 0.14418]"
Cc1c(C(=O)Nc2nc(C(F)(F)F)n[nH]2)oc2ccc(Cl)cc12,"[-0.356688, 0.096475, -0.008702, 0.518132, -0.509953, -0.440624, 0.487069, -0.492161, 0.105968, 0.751692, -0.245788, -0.230873, -0.245639, -0.259822, -0.184077, -0.189304, 0.216524, -0.168022, -0.131994, 0.140789, -0.135679, -0.166653, -0.049675, 0.132353, 0.134718, 0.135136, 0.348819, 0.333411, 0.146367, 0.132626, 0.135574]"
S1(=O)(=O)N(C)c2c(cc(-c3cnccc3)cc2)OC1,"[1.124881, -0.547692, -0.563775, -0.248478, -0.196843, 0.096509, 0.149843, -0.233847, 0.055981, 0.021169, 0.04749, -0.343316, 0.081764, -0.14453, -0.092959, -0.142343, -0.17442, -0.193176, -0.136631, 0.128341, 0.110908, 0.1212, 0.136573, 0.088221, 0.086398, 0.120695, 0.117474, 0.114184, 0.116109, 0.138513, 0.161756]"
CCCc1nnc(N(C)CC2CCN(CC(C)C)C2)o1,"[-0.329417, -0.062295, -0.224294, 0.361161, -0.323115, -0.381988, 0.443588, -0.145897, -0.215293, -0.047748, -0.012712, -0.177021, -0.029014, -0.207699, -0.065817, 0.106412, -0.36792, -0.360016, -0.066021, -0.265213, 0.101841, 0.102913, 0.102006, 0.071878, 0.070138, 0.110877, 0.118006, 0.112801, 0.10356, 0.11364, 0.069277, 0.079848, 0.057888, 0.07589, 0.08268, 0.069174, 0.054667, 0.066038, 0.038993, 0.043101, 0.102854, 0.102411, 0.09731, 0.100236, 0.099926, 0.091778, 0.070872, 0.059719]"
COC(=NOC[C@@H](O)CN1CCCCC1)c1nc2ccccc2o1,"[-0.121922, -0.187848, 0.255111, -0.292982, -0.093054, -0.027591, 0.195629, -0.566425, -0.120417, -0.180255, -0.018186, -0.145093, -0.112813, -0.145596, -0.02671, 0.312773, -0.423996, 0.131334, -0.143519, -0.111313, -0.088978, -0.192063, 0.186121, -0.209787, 0.100209, 0.105945, 0.103536, 0.092352, 0.083046, 0.032007, 0.338416, 0.083391, 0.067325, 0.052443, 0.048888, 0.07265, 0.08027, 0.065652, 0.067431, 0.068213, 0.069338, 0.06819, 0.040481, 0.12787, 0.107421, 0.110925, 0.141581]"
CS(=O)(=O)c1snc2sc(C(=O)O)c(N)c12,"[-0.533752, 1.169845, -0.575517, -0.565052, -0.216875, 0.278996, -0.341427, 0.176046, 0.039851, -0.308045, 0.647914, -0.580885, -0.544607, 0.307332, -0.592857, -0.048666, 0.191213, 0.203284, 0.1894, 0.424596, 0.33929, 0.339918]"
O=C1N2c3c(c(OC)ccc3)C3C(OC)=CN=C(C=C1)C23,"[-0.532231, 0.524396, -0.209289, 0.172558, -0.118686, 0.229212, -0.189055, -0.135308, -0.258406, -0.055312, -0.216156, -0.086628, 0.215424, -0.148761, -0.139101, -0.183568, -0.32532, 0.200325, -0.09849, -0.217377, 0.026733, 0.108727, 0.096825, 0.096348, 0.117784, 0.109926, 0.129761, 0.104288, 0.102982, 0.103719, 0.113041, 0.109027, 0.12922, 0.142558, 0.080833]"
CC1(C(=O)NC(C#N)c2cccc(Cl)c2Cl)CCCO1,"[-0.41134, 0.224841, 0.492914, -0.518973, -0.444672, 0.115246, 0.258392, -0.427702, 0.001119, -0.124179, -0.064269, -0.132511, 0.100922, -0.097578, 0.037521, -0.049604, -0.201105, -0.149912, 0.065091, -0.311703, 0.132457, 0.133419, 0.120973, 0.277837, 0.126083, 0.127043, 0.116565, 0.135019, 0.089495, 0.098739, 0.080951, 0.084345, 0.046878, 0.067697]"
O=C(c1cc2cn(C3CC3)cc2s1)N1CCc2ccccc2C1,"[-0.5512, 0.492262, -0.101005, -0.163566, -0.01149, -0.162138, 0.062793, 0.075563, -0.255215, -0.251166, -0.161585, -0.061439, 0.021052, -0.174684, -0.029837, -0.184937, 0.059058, -0.152843, -0.107101, -0.106505, -0.147134, 0.029596, -0.054062, 0.142677, 0.130153, 0.092832, 0.12591, 0.123432, 0.125759, 0.122386, 0.129249, 0.077921, 0.080795, 0.097259, 0.083235, 0.107283, 0.101922, 0.103353, 0.109673, 0.103454, 0.078293]"
S=C(N(CCc1ccccc1)C)Nc1sccn1,"[-0.417169, 0.326465, -0.054313, -0.031931, -0.200855, 0.112846, -0.151508, -0.090877, -0.114992, -0.094406, -0.163826, -0.231939, -0.343134, 0.304854, 0.041874, -0.292532, 0.035423, -0.439034, 0.082604, 0.076062, 0.091278, 0.09315, 0.106743, 0.104349, 0.104547, 0.102392, 0.106097, 0.113435, 0.117066, 0.135201, 0.323293, 0.150974, 0.097863]"
COc1cc(C(=O)NCC(O)CN(C)C)nn1C,"[-0.121196, -0.21261, 0.270288, -0.395469, 0.063034, 0.517673, -0.588148, -0.402556, -0.060152, 0.2, -0.553145, -0.115332, -0.140182, -0.22573, -0.228643, -0.320621, 0.1182, -0.235634, 0.104254, 0.112991, 0.102548, 0.168081, 0.297393, 0.064771, 0.078093, 0.056281, 0.380293, 0.074494, 0.079776, 0.079675, 0.092714, 0.093439, 0.098036, 0.098668, 0.074409, 0.124751, 0.132549, 0.117005]"
O=S(CS(=O)c1nc(Cl)ns1)c1nc(Cl)ns1,"[-0.570742, 0.63651, -0.383008, 0.631732, -0.569174, 0.052252, -0.37299, 0.425064, -0.043723, -0.397831, 0.287467, 0.053097, -0.378362, 0.424967, -0.043093, -0.397825, 0.287482, 0.179115, 0.179062]"
COc1cc(OC)c(OC)c2c1CC(CN)CC2O,"[-0.129124, -0.197338, 0.206056, -0.3706, 0.166243, -0.188144, -0.128998, 0.064043, -0.203042, -0.129614, -0.110067, -0.041928, -0.184501, 0.001185, 0.041337, -0.704493, -0.208929, 0.246222, -0.584201, 0.095579, 0.107429, 0.09547, 0.121241, 0.108077, 0.098501, 0.097661, 0.094677, 0.091569, 0.09087, 0.080917, 0.084184, 0.05659, 0.056301, 0.055677, 0.276494, 0.287501, 0.081249, 0.086636, 0.024831, 0.36444]"
CCc1nc(C)cn1C(=O)Nc1ccc(Cl)cc1,"[-0.309576, -0.161113, 0.342329, -0.478225, 0.235823, -0.381198, -0.217476, -0.167636, 0.640312, -0.529758, -0.433505, 0.246641, -0.17405, -0.142294, 0.139439, -0.147781, -0.142946, -0.181462, 0.10143, 0.104183, 0.101473, 0.102794, 0.104834, 0.128292, 0.126003, 0.125205, 0.13761, 0.307974, 0.13559, 0.131178, 0.129541, 0.126367]"
CC1CCCN(Cc2nc(C(C)(C)C)c(C#N)s2)C1,"[-0.363729, 0.061339, -0.154582, -0.147191, -0.031564, -0.17726, -0.099277, 0.203817, -0.378752, 0.191417, 0.219967, -0.384609, -0.381809, -0.378782, -0.138657, 0.298536, -0.446596, 0.051164, -0.069443, 0.102184, 0.102392, 0.104745, 0.051525, 0.074568, 0.069678, 0.074515, 0.077497, 0.067377, 0.049656, 0.098664, 0.112858, 0.11223, 0.117338, 0.114235, 0.11752, 0.114258, 0.11043, 0.108212, 0.113061, 0.109126, 0.052667, 0.071272]"
CCCc1c(O)cccc1OCc1ccc(C(=O)O)cc1OC,"[-0.335369, -0.069302, -0.142771, -0.143595, 0.282126, -0.493873, -0.242938, -0.061599, -0.243533, 0.219054, -0.270055, 0.034298, -0.026088, -0.115962, -0.117614, -0.043212, 0.646572, -0.564779, -0.538913, -0.234724, 0.219272, -0.193168, -0.131563, 0.107075, 0.096715, 0.100597, 0.076956, 0.064624, 0.089221, 0.071564, 0.377373, 0.127247, 0.103918, 0.117026, 0.079509, 0.067986, 0.114372, 0.117212, 0.422043, 0.121448, 0.111817, 0.101166, 0.099868]"
FC(F)(F)c1nc(N2CCC2)c2ccccc2n1,"[-0.238814, 0.71955, -0.237925, -0.242769, 0.206318, -0.422192, 0.367636, -0.261375, -0.019218, -0.184817, -0.018201, -0.087243, -0.101414, -0.082826, -0.058527, -0.1524, 0.244328, -0.378179, 0.076835, 0.070966, 0.095682, 0.092252, 0.075422, 0.070369, 0.103122, 0.117083, 0.116893, 0.129445]"
CNC1(C)CCCOc2ccc3c(c21)N(C)CCC3,"[-0.173071, -0.449943, 0.289986, -0.403084, -0.211122, -0.160847, 0.073442, -0.272784, 0.206116, -0.227517, -0.136926, 0.007502, 0.107304, -0.151476, -0.149054, -0.221449, -0.02655, -0.155894, -0.147623, 0.086993, 0.067856, 0.097176, 0.227033, 0.107577, 0.111112, 0.111921, 0.08037, 0.076257, 0.080672, 0.081607, 0.057166, 0.061465, 0.126531, 0.104494, 0.098387, 0.099686, 0.080131, 0.067766, 0.068275, 0.077907, 0.072507, 0.08012, 0.079979]"
S1(=O)(=O)N(C)C[C@H](O)[C@@]12CN(C(=O)NCc1ccccc1)CC2,"[1.106785, -0.570303, -0.561565, -0.268668, -0.210027, -0.079721, 0.183572, -0.53059, -0.080349, -0.050597, -0.266574, 0.629105, -0.590198, -0.460866, 0.002186, 0.072016, -0.151797, -0.093076, -0.106053, -0.090959, -0.144357, -0.007059, -0.182301, 0.121641, 0.093931, 0.112989, 0.083132, 0.106569, 0.049059, 0.368569, 0.087401, 0.09373, 0.286432, 0.073108, 0.083628, 0.109622, 0.104505, 0.105327, 0.102987, 0.109664, 0.075725, 0.070634, 0.110427, 0.102315]"
CC1CC(NC2CC2)c2c(Cl)ccc(Cl)c2S1(=O)=O,"[-0.340657, -0.070094, -0.22092, 0.115802, -0.440677, 0.131951, -0.258477, -0.254489, 0.011652, 0.107115, -0.102842, -0.115273, -0.132959, 0.152068, -0.090735, -0.183319, 1.062925, -0.583462, -0.591494, 0.124769, 0.122992, 0.131843, 0.116784, 0.101393, 0.111003, 0.069784, 0.256116, 0.044919, 0.107985, 0.117753, 0.110683, 0.113958, 0.134905, 0.138999]"
CC(NC(=O)C1(c2ccc(F)cc2)CC1(C)C)c1nncn1C,"[-0.378464, 0.164775, -0.445609, 0.534278, -0.544298, -0.089937, 0.057616, -0.113263, -0.234886, 0.297706, -0.171023, -0.229825, -0.095318, -0.317576, 0.228495, -0.379686, -0.37955, 0.179067, -0.312245, -0.283382, 0.0418, 0.023381, -0.237926, 0.124326, 0.120902, 0.127127, 0.078608, 0.298805, 0.111725, 0.139909, 0.140672, 0.113061, 0.124703, 0.127144, 0.112341, 0.113705, 0.113008, 0.113084, 0.109773, 0.113975, 0.130431, 0.129455, 0.128704, 0.114413]"
O=C(O)C(Cc1cc(Cl)ccc1O)c1cccs1,"[-0.558518, 0.662227, -0.541277, -0.134605, -0.167469, 0.016195, -0.196057, 0.126498, -0.155985, -0.13767, -0.228321, 0.272585, -0.490178, 0.014219, -0.167595, -0.114403, -0.196231, 0.063874, 0.432104, 0.117275, 0.09941, 0.100483, 0.128002, 0.125577, 0.131172, 0.397583, 0.12805, 0.122372, 0.150684]"
O=C1Nc2ccccc2C(=O)C1c1nc2ccccc2c(=O)[nH]1,"[-0.530079, 0.574095, -0.415628, 0.237876, -0.20602, -0.037058, -0.129586, -0.058782, -0.151141, 0.449152, -0.444965, -0.324729, 0.426484, -0.478384, 0.24206, -0.163223, -0.056528, -0.106368, -0.076935, -0.13314, 0.554344, -0.557323, -0.411375, 0.34019, 0.130726, 0.11526, 0.116086, 0.120103, 0.183428, 0.124173, 0.107414, 0.11214, 0.117273, 0.330459]"
Cc1cc(C)n(C(=O)c2nn(C)cc2Br)n1,"[-0.38782, 0.283243, -0.361845, 0.238019, -0.396545, -0.016357, 0.497812, -0.46174, -0.013903, -0.300424, 0.248431, -0.25495, -0.144968, -0.020862, -0.061122, -0.358396, 0.131113, 0.13159, 0.132358, 0.158942, 0.13273, 0.137885, 0.137686, 0.141303, 0.126426, 0.125547, 0.155846]"
[O-][N+](=O)c1ccc(-c2[n+](CCCC)c3ncccn3c2)cc1,"[-0.372355, 0.580597, -0.371853, 0.066675, -0.095681, -0.109495, 0.049345, 0.115765, -0.063545, -0.020607, -0.158065, -0.070177, -0.324543, 0.372094, -0.360397, 0.182343, -0.186111, 0.075346, 0.037574, -0.139098, -0.099025, -0.098855, 0.143157, 0.135273, 0.107659, 0.092696, 0.073621, 0.092779, 0.074557, 0.070107, 0.105591, 0.102489, 0.102153, 0.119467, 0.165155, 0.156381, 0.178265, 0.126814, 0.143905]"
CCN(CC)C(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1,"[-0.36126, 0.016971, -0.187487, 0.035728, -0.358319, 0.463289, -0.533345, -0.077931, 1.027804, -0.569081, -0.569323, -0.101945, -0.053826, -0.153208, 0.175293, -0.122767, -0.156623, -0.053177, -0.17597, -0.118607, -0.121877, -0.172301, 0.113076, 0.117617, 0.11106, 0.076064, 0.07173, 0.067365, 0.079533, 0.102073, 0.114803, 0.117312, 0.128486, 0.137052, 0.140402, 0.127216, 0.092748, 0.09669, 0.066869, 0.075014, 0.074313, 0.067645, 0.098496, 0.092398]"
CC1=COC(C)(COC(=O)C2(C)CCC(C)=CO2)CC1,"[-0.356172, 0.011902, -0.020243, -0.253596, 0.313226, -0.423698, -0.024506, -0.254912, 0.533969, -0.510593, 0.21678, -0.413136, -0.210181, -0.140345, 0.018024, -0.358409, -0.019582, -0.241729, -0.224489, -0.137651, 0.105558, 0.106786, 0.110523, 0.091504, 0.127249, 0.121804, 0.123297, 0.087355, 0.089184, 0.132322, 0.129122, 0.133652, 0.096205, 0.101129, 0.075498, 0.090979, 0.105741, 0.111603, 0.108377, 0.096087, 0.092967, 0.097366, 0.073935, 0.087098]"
O=c1cc(-c2ccn[nH]2)[nH]c2cc(-c3ccccn3)nn12,"[-0.513186, 0.521031, -0.404884, 0.23289, 0.087729, -0.266614, -0.00145, -0.259248, -0.119142, -0.311933, 0.284441, -0.386416, 0.152252, 0.202633, -0.174518, -0.0359, -0.151649, 0.100778, -0.351365, -0.312501, -0.000705, 0.165268, 0.157532, 0.126322, 0.316624, 0.331959, 0.166754, 0.123073, 0.113395, 0.120614, 0.086214]"
CN(C)C[C@H]1CCC[C@@H](CN(C)C)C1=NOC(=O)c1ccccc1,"[-0.224775, -0.132816, -0.226973, -0.061908, -0.045688, -0.147983, -0.121233, -0.155275, -0.059149, -0.050787, -0.130624, -0.227725, -0.231711, 0.205998, -0.226105, -0.165988, 0.558993, -0.504118, -0.052213, -0.10178, -0.09107, -0.084296, -0.093527, -0.097052, 0.095966, 0.072441, 0.099509, 0.097395, 0.072584, 0.094781, 0.074863, 0.046225, 0.085102, 0.074291, 0.073105, 0.065681, 0.071539, 0.076951, 0.072256, 0.080023, 0.051847, 0.070997, 0.100897, 0.096934, 0.077509, 0.075381, 0.098652, 0.095602, 0.117446, 0.10644, 0.106138, 0.108589, 0.108663]"
CCOC(=O)c1c(C(F)(F)F)nn2c(C(F)F)n[nH]c12,"[-0.365743, 0.123987, -0.293152, 0.593454, -0.528021, -0.276599, -0.001657, 0.76441, -0.23948, -0.2385, -0.238114, -0.276339, 0.086018, 0.113865, 0.405068, -0.206018, -0.198951, -0.229226, -0.140466, 0.240477, 0.113627, 0.114486, 0.119707, 0.069777, 0.07031, 0.073991, 0.343088]"
Fc1ccc(N/C=C2/C(=O)N(CC=C)C(=O)N=C2O)cc1,"[-0.167578, 0.290091, -0.208138, -0.154822, 0.184074, -0.23715, 0.189907, -0.337718, 0.515426, -0.574844, -0.244392, -0.007117, -0.059172, -0.329407, 0.665567, -0.596258, -0.661239, 0.549459, -0.471866, -0.149693, -0.21105, 0.154547, 0.139743, 0.300452, 0.120213, 0.09035, 0.09545, 0.099051, 0.137953, 0.141258, 0.440088, 0.14251, 0.154304]"
N#Cc1c(-c2ccccc2)noc1C=CNCc1ccccc1,"[-0.479943, 0.308461, -0.220092, 0.155625, 0.046643, -0.117211, -0.092664, -0.091217, -0.092318, -0.120766, -0.274866, -0.073548, 0.266471, -0.36316, 0.153188, -0.269743, -0.028892, 0.064449, -0.149223, -0.09309, -0.099442, -0.086757, -0.149968, 0.111415, 0.108672, 0.106279, 0.111036, 0.111471, 0.150264, 0.099839, 0.291861, 0.093053, 0.077181, 0.110974, 0.108079, 0.107223, 0.106928, 0.113788]"
Clc1ncn(-c2ccc(S(=O)(=O)C)cc2)c1-c1ccncc1,"[-0.070888, 0.158149, -0.421289, 0.116148, -0.041984, 0.184735, -0.163549, -0.061372, -0.11924, 1.141778, -0.596419, -0.59809, -0.525262, -0.057174, -0.156547, -0.012654, 0.094452, -0.18318, 0.102094, -0.346061, 0.104708, -0.180207, 0.131019, 0.13647, 0.129856, 0.188033, 0.177914, 0.177639, 0.129381, 0.135711, 0.122334, 0.090217, 0.0892, 0.124076]"
Cc1cccc(CNc2c(C#N)cnn2C(C)(C)C)c1,"[-0.377806, 0.168057, -0.165864, -0.077677, -0.157279, 0.071615, -0.025545, -0.395822, 0.247023, -0.182529, 0.313235, -0.483085, -0.022081, -0.286451, 0.019744, 0.346021, -0.405424, -0.419172, -0.420374, -0.213646, 0.117561, 0.119692, 0.118374, 0.107282, 0.101899, 0.101228, 0.08854, 0.092281, 0.263347, 0.135012, 0.124378, 0.129151, 0.11748, 0.119721, 0.133578, 0.130086, 0.132032, 0.120395, 0.107053, 0.107971]"
C=Cc1nnc([C@@H](N)c2cccc(F)c2OC)o1,"[-0.229953, -0.151835, 0.368263, -0.300915, -0.288853, 0.340139, 0.096155, -0.684795, -0.04698, -0.141726, -0.081995, -0.220893, 0.189108, -0.140745, 0.084566, -0.199626, -0.132869, -0.231109, 0.144902, 0.141838, 0.138793, 0.093837, 0.292047, 0.300675, 0.105966, 0.114116, 0.142441, 0.102274, 0.103387, 0.093787]"
Fc1nc2n([C@H]3[C@H]4O[C@H]4[C@@H](CO)C3)cnc2c(N)n1,"[-0.17392, 0.620566, -0.564533, 0.285039, -0.100509, 0.105574, 0.021488, -0.29311, 0.067087, -0.055976, 0.091199, -0.54644, -0.211951, 0.133932, -0.399417, -0.077472, 0.465037, -0.623115, -0.594393, 0.088646, 0.102573, 0.089844, 0.079785, 0.04777, 0.067545, 0.36569, 0.088396, 0.10176, 0.118353, 0.348287, 0.352267]"
O=C(OCC)c1c(NN=C(C)C)c2c(nc1)n(CC)nc2,"[-0.558387, 0.578205, -0.2881, 0.126207, -0.36442, -0.279705, 0.250638, -0.17593, -0.265277, 0.338612, -0.416335, -0.419527, -0.168258, 0.248081, -0.429891, 0.128065, 0.085223, 0.013897, -0.353444, -0.305775, -0.019061, 0.065547, 0.066353, 0.115894, 0.114816, 0.115896, 0.268775, 0.130289, 0.129021, 0.129264, 0.13957, 0.137684, 0.139608, 0.093298, 0.087877, 0.084137, 0.115179, 0.117594, 0.112904, 0.111476]"
[P@@]1(=O)(O)OC[C@H](CNC(=O)N=C(N)N)OC1,"[1.292491, -0.789401, -0.682528, -0.428896, 0.030981, 0.113616, -0.017343, -0.442824, 0.714106, -0.637926, -0.743479, 0.707839, -0.710536, -0.713849, -0.244911, -0.245974, 0.443337, 0.078658, 0.084451, 0.060468, 0.09917, 0.072058, 0.290321, 0.345571, 0.347429, 0.349687, 0.352164, 0.125258, 0.150063]"
O=C(O)C1=CNC2=C(C=Nc3ccccc3)CCN2C1=O,"[-0.519821, 0.686421, -0.549377, -0.339393, 0.124284, -0.262334, 0.283927, -0.182693, 0.128009, -0.394571, 0.222612, -0.198024, -0.082035, -0.135147, -0.0814, -0.202034, -0.153906, 0.003927, -0.159492, 0.505915, -0.531495, 0.415779, 0.136507, 0.304124, 0.078888, 0.116686, 0.103018, 0.102033, 0.102464, 0.116416, 0.089802, 0.091711, 0.090552, 0.088649]"
OC(c1cccs1)(c1cccs1)[C@@H]1CN2CCC1CC2,"[-0.566864, 0.281887, -0.074205, -0.155239, -0.113968, -0.18921, 0.076634, -0.040721, -0.151041, -0.118264, -0.199496, 0.0695, -0.088933, -0.0643, -0.242962, -0.023266, -0.184677, 0.022005, -0.186504, -0.017528, 0.377094, 0.124746, 0.123025, 0.151543, 0.123199, 0.124585, 0.151071, 0.068491, 0.067151, 0.06211, 0.063376, 0.066562, 0.074398, 0.073978, 0.062172, 0.071841, 0.059828, 0.063016, 0.058968]"
O=C(N(O)C(C1=Cc2c(ccc(Oc3ccccc3)c2)OC1)C)N,"[-0.611195, 0.67231, -0.126314, -0.417725, 0.109482, -0.004549, -0.173043, 0.0049, 0.210903, -0.196186, -0.176787, 0.227749, -0.255034, 0.268695, -0.232626, -0.068973, -0.141297, -0.076857, -0.216161, -0.233026, -0.243543, 0.033137, -0.387352, -0.725538, 0.364791, 0.079297, 0.12287, 0.132452, 0.129109, 0.120733, 0.106391, 0.102661, 0.106059, 0.128588, 0.142009, 0.068721, 0.078694, 0.124218, 0.11677, 0.122711, 0.369824, 0.34313]"
s1c(-c2no[n+]([O-])c2C#N)ccc1-c1no[n+]([O-])c1C#N,"[0.127956, -0.021046, 0.137669, -0.186993, -0.0066, 0.419477, -0.314844, -0.047896, 0.27004, -0.35337, -0.100568, -0.10983, -0.019782, 0.138262, -0.193168, -0.004524, 0.416888, -0.313988, -0.040858, 0.27838, -0.361348, 0.146588, 0.139554]"
O=C(O)[C@@H]1[C@@H]2CC[C@H](C[C@H]1O)N2C(=O)c1ccccc1,"[-0.568637, 0.687438, -0.541318, -0.237724, 0.124907, -0.183088, -0.172883, 0.126248, -0.271305, 0.254733, -0.5662, -0.225863, 0.482055, -0.555621, -0.027844, -0.11083, -0.093579, -0.093138, -0.093821, -0.118656, 0.419783, 0.119695, 0.076121, 0.091891, 0.093197, 0.090408, 0.085052, 0.060213, 0.099685, 0.090642, 0.032883, 0.379558, 0.112523, 0.108809, 0.103012, 0.108113, 0.113544]"
CCC1NCCCC12CCC(=O)N2Cc1ccncc1,"[-0.321545, -0.13401, 0.083714, -0.452113, 0.02128, -0.133582, -0.196997, 0.183998, -0.190128, -0.26178, 0.528084, -0.580845, -0.22562, -0.054852, 0.128433, -0.201712, 0.097046, -0.361486, 0.096118, -0.188741, 0.105093, 0.103872, 0.090304, 0.074324, 0.070755, 0.043222, 0.244802, 0.058337, 0.033204, 0.081671, 0.076796, 0.070898, 0.085904, 0.092697, 0.088823, 0.118435, 0.124078, 0.102975, 0.081054, 0.118612, 0.086452, 0.087738, 0.124693]"
CN1CCNC(=O)C12CCN(C(=O)CC1CC3C=CC1C3)CC2,"[-0.226492, -0.20726, -0.06428, 0.0071, -0.389467, 0.498576, -0.585433, 0.111115, -0.209833, -0.012392, -0.180546, 0.517406, -0.596727, -0.296677, 0.034162, -0.194861, 0.034319, -0.159302, -0.157563, -0.007516, -0.1965, -0.009301, -0.215361, 0.102819, 0.104567, 0.081346, 0.055351, 0.091563, 0.061902, 0.076772, 0.306472, 0.103414, 0.097665, 0.075469, 0.09204, 0.091501, 0.112957, 0.0558, 0.073485, 0.08202, 0.062472, 0.11041, 0.111985, 0.069905, 0.080266, 0.078193, 0.057409, 0.067512, 0.106322, 0.097217]"
NC1CC(=O)NC1c1cccc(Br)c1,"[-0.725983, 0.208668, -0.347937, 0.590276, -0.606814, -0.443543, 0.079559, 0.062975, -0.147977, -0.063544, -0.15092, 0.124147, -0.141922, -0.192174, 0.296141, 0.291447, 0.053271, 0.12864, 0.131675, 0.320615, 0.066115, 0.108841, 0.110842, 0.12399, 0.123613]"
CCC(C(=O)Nc1cccc(N)c1)N(C)C1CCCCC1,"[-0.328131, -0.110956, -0.024, 0.51058, -0.50618, -0.410295, 0.276072, -0.262334, -0.057003, -0.269455, 0.325276, -0.686435, -0.356258, -0.216729, -0.221719, 0.120056, -0.171193, -0.120273, -0.123106, -0.114466, -0.186441, 0.099296, 0.094683, 0.105525, 0.075345, 0.069578, 0.082051, 0.271318, 0.120978, 0.103495, 0.115388, 0.331226, 0.32165, 0.132483, 0.079804, 0.107208, 0.100131, 0.041893, 0.072764, 0.072286, 0.06346, 0.063212, 0.064489, 0.063069, 0.066291, 0.065633, 0.073751, 0.075984]"
Cc1ccc(C2CNC3(CCC(C)CC3)CO2)o1,"[-0.408386, 0.282326, -0.288789, -0.241671, 0.154645, 0.110837, -0.049357, -0.481363, 0.218007, -0.208462, -0.154366, 0.083486, -0.36888, -0.155206, -0.194208, -0.006147, -0.298397, -0.207411, 0.136392, 0.133925, 0.12873, 0.149216, 0.145561, 0.058678, 0.056134, 0.080642, 0.248168, 0.078385, 0.079592, 0.072089, 0.071042, 0.043268, 0.099194, 0.102208, 0.09908, 0.070916, 0.072197, 0.078133, 0.073608, 0.07926, 0.056926]"
O=C1CC2(CCCC2)CC(=O)N1CCN1CCc2ccccc2C1,"[-0.521266, 0.544758, -0.329529, 0.178012, -0.179235, -0.116485, -0.11747, -0.186318, -0.340739, 0.555093, -0.528986, -0.226795, -0.043607, -0.05244, -0.215311, -0.032102, -0.194529, 0.063676, -0.157648, -0.108091, -0.110334, -0.149276, 0.029916, -0.069684, 0.131168, 0.128642, 0.079245, 0.079858, 0.066927, 0.062887, 0.069673, 0.065154, 0.08371, 0.080724, 0.130597, 0.12578, 0.089461, 0.090146, 0.07832, 0.056612, 0.068837, 0.072002, 0.092382, 0.084311, 0.105647, 0.098408, 0.101722, 0.107693, 0.083866, 0.074616]"
CCc1cc2c(C(C(C)=O)C(C)C)ncnc2s1,"[-0.324036, -0.101991, 0.077183, -0.228389, -0.063074, 0.253778, -0.207407, 0.545854, -0.469662, -0.482613, 0.120877, -0.365107, -0.36961, -0.415673, 0.256069, -0.391905, 0.182892, 0.008367, 0.109103, 0.106266, 0.107862, 0.09638, 0.092123, 0.127261, 0.10298, 0.147578, 0.147116, 0.14705, 0.037952, 0.111863, 0.103181, 0.116646, 0.11185, 0.116116, 0.108457, 0.084662]"
C#CCC(N)c1nnc(-c2ccnc(Cl)c2F)o1,"[-0.405017, 0.048212, -0.174136, 0.129856, -0.699272, 0.3403, -0.287479, -0.268117, 0.338415, -0.048718, -0.144422, 0.095697, -0.323537, 0.176141, -0.079849, 0.186029, -0.107801, -0.217463, 0.251657, 0.120988, 0.121743, 0.093918, 0.304717, 0.299934, 0.141158, 0.107046]"
CC(N(C(C)S(=O)(=O)O)C(C)S(=O)(=O)O)S(=O)(=O)O,"[-0.388407, 0.019345, -0.245148, 0.003311, -0.37984, 1.214959, -0.559389, -0.597621, -0.582695, -0.016194, -0.375625, 1.230525, -0.548676, -0.582825, -0.595299, 1.249526, -0.551165, -0.596708, -0.636609, 0.144728, 0.147319, 0.145554, 0.114487, 0.106812, 0.136995, 0.133836, 0.142584, 0.422456, 0.11395, 0.142261, 0.148672, 0.136761, 0.444551, 0.45757]"
Cc1c(Cc2c(O)[nH]c(=O)c(C#N)c2C)c(O)[nH]c(=O)c1C#N,"[-0.368209, 0.191082, -0.17784, -0.131473, -0.185897, 0.471799, -0.456241, -0.438236, 0.541408, -0.570002, -0.236755, 0.310646, -0.473432, 0.193483, -0.37847, 0.473224, -0.471168, -0.440444, 0.539313, -0.574933, -0.237491, 0.308185, -0.475083, 0.139818, 0.132599, 0.135942, 0.097919, 0.104835, 0.423847, 0.353656, 0.141388, 0.141263, 0.137174, 0.42482, 0.353274]"
O=C1OC(c2c(OC)ccc(-c3ccccc3)c2)C(=O)N1,"[-0.551585, 0.73145, -0.306106, 0.062058, -0.063457, 0.219972, -0.205028, -0.130511, -0.22785, -0.104301, 0.040935, 0.066938, -0.149881, -0.091209, -0.106065, -0.093422, -0.146149, -0.157678, 0.548342, -0.48555, -0.529248, 0.114017, 0.100807, 0.097765, 0.113196, 0.12475, 0.110635, 0.107752, 0.102462, 0.100621, 0.104604, 0.108253, 0.110178, 0.383305]"
O=C1NC(c2c(F)cccc2F)Nc2ccccc21,"[-0.585536, 0.556208, -0.481979, 0.309311, -0.233815, 0.298115, -0.141941, -0.253999, -0.018373, -0.253446, 0.290922, -0.146881, -0.440913, 0.248978, -0.224491, -0.053792, -0.150022, -0.065148, -0.169604, 0.325411, 0.030617, 0.148371, 0.116716, 0.146408, 0.299888, 0.124367, 0.104488, 0.10767, 0.112472]"
O=C1N(NC(=O)C(Oc2ccccc2)CC)C(=O)C(CC)(C)N1,"[-0.558296, 0.624942, -0.1639, -0.323714, 0.498436, -0.474922, 0.078972, -0.24811, 0.270052, -0.216296, -0.074546, -0.146542, -0.065914, -0.249448, -0.141578, -0.323894, 0.446388, -0.45333, 0.20728, -0.149935, -0.314481, -0.399017, -0.494827, 0.300611, 0.076818, 0.133759, 0.105477, 0.104043, 0.102857, 0.122201, 0.086539, 0.089767, 0.112477, 0.11082, 0.101062, 0.093824, 0.092844, 0.113899, 0.102128, 0.100823, 0.132528, 0.128165, 0.128131, 0.333906]"
CC1CCCC(C)N1c1cc(C(F)(F)F)cnc1N,"[-0.395637, 0.172206, -0.180512, -0.119959, -0.175621, 0.166973, -0.400763, -0.216747, 0.054764, -0.157062, -0.218335, 0.777171, -0.254522, -0.26155, -0.261413, 0.069993, -0.425304, 0.373474, -0.653583, 0.117845, 0.115576, 0.118221, 0.043856, 0.087995, 0.075695, 0.07065, 0.070398, 0.088102, 0.078569, 0.047279, 0.121217, 0.108148, 0.115904, 0.111183, 0.0957, 0.331074, 0.309013]"
Brc1cc(N2C(=S)NC3C2CS(=O)(=O)C3)ccc1,"[-0.129956, 0.132628, -0.232854, 0.213149, -0.18849, 0.372898, -0.501432, -0.400457, 0.146451, 0.078362, -0.359819, 1.140605, -0.579954, -0.577739, -0.364176, -0.170012, -0.050623, -0.152664, 0.134128, 0.325515, 0.071224, 0.07678, 0.163404, 0.160644, 0.160973, 0.164763, 0.124473, 0.116112, 0.126069]"
COc1ncccc1N(C)S(=O)(=O)c1ccc(F)cc1C,"[-0.126263, -0.19778, 0.344561, -0.422668, 0.110907, -0.175516, -0.090796, 0.039216, -0.28429, -0.200985, 1.122434, -0.566019, -0.587044, -0.198411, -0.036928, -0.241816, 0.340235, -0.158614, -0.290927, 0.222184, -0.394903, 0.106342, 0.101916, 0.098796, 0.088112, 0.11901, 0.127226, 0.123263, 0.106453, 0.100343, 0.129106, 0.1535, 0.154031, 0.123802, 0.138351, 0.12317]"
Cc1sc(-c2nnc(C3CC3)o2)cc1NS(C)(=O)=O,"[-0.347545, -0.015587, 0.047216, -0.079975, 0.337925, -0.299605, -0.319835, 0.372847, -0.108175, -0.208764, -0.205213, -0.235045, -0.205783, 0.175372, -0.537829, 1.270147, -0.535158, -0.568264, -0.594327, 0.129382, 0.126536, 0.138519, 0.126652, 0.123595, 0.124165, 0.122851, 0.123786, 0.140667, 0.325758, 0.196631, 0.188887, 0.19017]"
O=C(Nc1ccc(C2CC2(Cl)Cl)cc1)c1ccco1,"[-0.557044, 0.508647, -0.412649, 0.225733, -0.187095, -0.12391, 0.075917, -0.108163, -0.303792, 0.238646, -0.154614, -0.135024, -0.126642, -0.178916, 0.06937, -0.180999, -0.201651, 0.048208, -0.129503, 0.320817, 0.124482, 0.112198, 0.123422, 0.151176, 0.150938, 0.11561, 0.115152, 0.150708, 0.148249, 0.12073]"
Cc1cc(=O)c(C(c2c(C)[nH]c(O)cc2=O)C(C)C)c(O)[nH]1,"[-0.407258, 0.313386, -0.405027, 0.422299, -0.551215, -0.291491, 0.007132, -0.179989, 0.292073, -0.423111, -0.36107, 0.49625, -0.506396, -0.484807, 0.426762, -0.538947, 0.113349, -0.372249, -0.364343, 0.439875, -0.544501, -0.368752, 0.139605, 0.130829, 0.129889, 0.138378, 0.06, 0.144827, 0.145027, 0.120891, 0.33148, 0.428176, 0.171239, 0.042703, 0.103183, 0.104875, 0.104596, 0.096145, 0.107683, 0.102076, 0.365183, 0.321244]"
[O-][N+](=O)c1c(NN=C2C(CO)=C(C)CC2)ccc([N+]([O-])=O)c1,"[-0.386775, 0.587781, -0.417183, -0.045514, 0.217641, -0.16615, -0.26701, 0.201202, -0.128325, 0.114648, -0.542631, 0.16911, -0.381288, -0.176382, -0.202296, -0.16722, -0.072726, 0.028469, 0.581226, -0.402284, -0.404736, -0.119044, 0.271919, 0.048439, 0.07459, 0.369994, 0.12646, 0.122105, 0.129425, 0.097976, 0.099612, 0.110961, 0.110246, 0.130472, 0.139494, 0.147796]"
Cc1ccc(Sc2ccc(C=C3N=C(O)NC3=O)o2)cc1,"[-0.379973, 0.175468, -0.153969, -0.114689, 0.0566, -0.080446, 0.184648, -0.250302, -0.181069, 0.219508, -0.195614, 0.070721, -0.549733, 0.620138, -0.481007, -0.532039, 0.514041, -0.523856, -0.183311, -0.11768, -0.154177, 0.121412, 0.12295, 0.121004, 0.114943, 0.113766, 0.150321, 0.146359, 0.14277, 0.430174, 0.362491, 0.114664, 0.115889]"
COc1ccccc1CSc1nccnc1C#N,"[-0.137694, -0.198185, 0.216896, -0.240237, -0.065144, -0.135368, -0.120711, -0.007996, -0.165318, -0.03966, 0.137072, -0.282669, 0.086816, 0.034587, -0.265813, 0.112407, 0.259745, -0.393975, 0.100414, 0.112752, 0.09931, 0.119419, 0.107885, 0.106359, 0.110085, 0.118994, 0.114871, 0.107707, 0.107448]"
[O-][N+](=O)c1c(N)nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1,"[-0.406962, 0.603216, -0.414389, -0.183206, 0.492307, -0.611609, -0.59292, 0.652117, -0.547212, -0.17071, 0.227719, -0.328825, 0.10501, 0.051805, -0.529101, 0.13465, -0.562381, 0.112611, -0.541269, 0.116823, 0.358096, 0.344332, 0.084248, 0.067576, 0.06692, 0.071085, 0.37574, 0.057494, 0.393072, 0.078518, 0.382716, 0.112529]"
O=C(OCc1ccccc1)NC(C(=O)N(OC)C)C,"[-0.612543, 0.716006, -0.318646, 0.039794, 0.06838, -0.135736, -0.096155, -0.104883, -0.095424, -0.15251, -0.487842, 0.107227, 0.428216, -0.496396, -0.018326, -0.16867, -0.160135, -0.25895, -0.379375, 0.079322, 0.07941, 0.107181, 0.104443, 0.101784, 0.103707, 0.109065, 0.322518, 0.07866, 0.114009, 0.097209, 0.090684, 0.115047, 0.133711, 0.11837, 0.129354, 0.125244, 0.116249]"
O=C1c2ccccc2NC(c2ccsc2)N1CC1CCCO1,"[-0.59509, 0.47772, -0.170403, -0.083202, -0.154494, -0.065204, -0.221047, 0.245324, -0.438529, 0.251962, -0.011361, -0.164717, -0.203169, 0.100829, -0.186508, -0.204175, -0.074826, 0.196564, -0.191263, -0.151433, 0.07327, -0.310733, 0.110612, 0.108726, 0.111708, 0.1318, 0.29636, 0.03783, 0.136041, 0.157361, 0.158071, 0.077739, 0.097436, 0.032816, 0.087065, 0.089994, 0.080703, 0.077702, 0.041006, 0.047517]"
O=C(NN=Cc1c(O)c(C(C)(C)C)ccc1)c1ccccc1,"[-0.522639, 0.515191, -0.289599, -0.143708, 0.027217, -0.058814, 0.241688, -0.490573, -0.087567, 0.244798, -0.384074, -0.39322, -0.388944, -0.117707, -0.135687, -0.108599, -0.047733, -0.120636, -0.090129, -0.096116, -0.090119, -0.112273, 0.286834, 0.096955, 0.37738, 0.112198, 0.11568, 0.112332, 0.120654, 0.099906, 0.118299, 0.120097, 0.117582, 0.097669, 0.10588, 0.108171, 0.107637, 0.109419, 0.107716, 0.107217, 0.108912, 0.118704]"
CS(=O)(=O)NC(C(=O)N1CCOCC1)c1ccccc1,"[-0.526163, 1.278052, -0.597136, -0.59926, -0.572518, 0.021327, 0.442079, -0.548351, -0.153413, -0.066723, 0.048378, -0.303916, 0.04343, -0.062585, 0.058395, -0.146776, -0.091385, -0.103583, -0.089918, -0.133715, 0.183473, 0.182361, 0.185721, 0.314968, 0.08095, 0.080994, 0.081072, 0.05531, 0.079468, 0.058701, 0.074912, 0.10646, 0.07836, 0.107889, 0.105302, 0.105398, 0.106936, 0.115505]"
Cc1ncoc1-c1ccc2ncc(Br)n2c1,"[-0.374068, 0.177559, -0.434417, 0.221963, -0.17937, 0.072963, -0.007309, -0.107107, -0.174203, 0.292343, -0.438183, -0.035345, 0.04115, -0.058408, -0.004216, -0.024828, 0.128788, 0.128139, 0.139398, 0.119993, 0.117396, 0.147371, 0.13873, 0.11166]"
Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1-c1cccc(O)c1,"[-0.385925, 0.167391, -0.18157, 0.01474, -0.1914, 0.464614, -0.545966, -0.187245, -0.204075, 0.566983, -0.575595, -0.144005, -0.194066, 0.269108, -0.528926, 0.355996, -0.133391, 0.219712, -0.217467, -0.040171, -0.267213, 0.345719, -0.498034, -0.302864, 0.133936, 0.145099, 0.130276, 0.157115, 0.112603, 0.112568, 0.125188, 0.12947, 0.115505, 0.114062, 0.123981, 0.114778, 0.130624, 0.402167, 0.146281]"
Cc1oc(C(F)(F)F)c(C(=O)N2CCNCC2)c1C,"[-0.402171, 0.24319, -0.159499, -0.059041, 0.744395, -0.24697, -0.244499, -0.235698, -0.136697, 0.493235, -0.54396, -0.173912, -0.045635, -0.008413, -0.437707, -0.011043, -0.053483, -0.012811, -0.335269, 0.135018, 0.15019, 0.135433, 0.097738, 0.080955, 0.079139, 0.047634, 0.249932, 0.043861, 0.079215, 0.082654, 0.08291, 0.122812, 0.113718, 0.124779]"
Cc1c(O)cnc2c1NC(=O)c1cccnc1N2C1CC1,"[-0.34837, 0.005604, 0.214761, -0.486289, -0.081904, -0.333599, 0.214732, 0.064156, -0.381502, 0.555569, -0.563777, -0.175057, -0.022172, -0.176495, 0.118957, -0.377816, 0.326005, -0.243716, 0.107244, -0.254208, -0.251057, 0.12503, 0.123982, 0.133105, 0.409861, 0.104262, 0.308117, 0.123096, 0.125197, 0.09168, 0.062016, 0.123916, 0.119015, 0.117912, 0.121745]"
S=C(Nc1cnc(N)cc1)N[C@@H]1[C@@H](C)[C@H]2C(C)(C)[C@H](C2)C1,"[-0.572196, 0.442552, -0.407458, 0.122976, 0.042469, -0.438525, 0.448976, -0.686318, -0.265967, -0.111017, -0.405263, 0.140737, 0.012162, -0.362392, -0.061014, 0.178085, -0.376827, -0.380045, -0.020737, -0.227159, -0.205113, 0.302205, 0.097264, 0.335864, 0.343811, 0.132081, 0.12694, 0.290947, 0.047131, 0.049167, 0.110117, 0.105926, 0.10341, 0.063116, 0.108751, 0.107353, 0.106293, 0.104234, 0.105699, 0.103801, 0.059844, 0.080182, 0.085257, 0.077497, 0.085181]"
CCC(C)C(N)C(=O)NCc1cc(F)ccc1Br,"[-0.330309, -0.122085, 0.045194, -0.357395, 0.058744, -0.686512, 0.497654, -0.561239, -0.424569, -0.003187, 0.066344, -0.259124, 0.309141, -0.16047, -0.21504, -0.10181, 0.031444, -0.096594, 0.092955, 0.107947, 0.100081, 0.05668, 0.075788, 0.055839, 0.103192, 0.098402, 0.10411, 0.065935, 0.29144, 0.286289, 0.269601, 0.070061, 0.101478, 0.151332, 0.151068, 0.127613]"
S=C(NCC)/C([n+]1ccccc1)=C(/O)c1ccc([N+]([O-])=O)cc1,"[-0.468743, 0.253224, -0.260664, 0.059352, -0.359636, -0.120678, 0.088749, 0.080292, -0.106304, 0.033042, -0.111147, 0.06854, 0.253645, -0.44717, 0.007597, -0.110086, -0.098129, 0.067547, 0.580023, -0.373115, -0.370602, -0.096226, -0.082427, 0.312665, 0.061987, 0.081975, 0.124118, 0.111494, 0.127635, 0.136777, 0.158496, 0.138245, 0.15556, 0.140013, 0.418454, 0.132009, 0.142509, 0.145451, 0.12553]"
COc1cc2c(c(OC)c1OC)C(C(Cl)(Cl)Cl)OC2=O,"[-0.132166, -0.178335, 0.182365, -0.229744, -0.077477, -0.115375, 0.156154, -0.179924, -0.130486, 0.043715, -0.197528, -0.138843, 0.091395, 0.264975, -0.114569, -0.105126, -0.099184, -0.299539, 0.57579, -0.494888, 0.113942, 0.10464, 0.105057, 0.133297, 0.097981, 0.10784, 0.100314, 0.093394, 0.107311, 0.095154, 0.119858]"
O=C(COc1ccccc1)n1c(=O)sc2ccccc12,"[-0.438309, 0.554028, -0.088149, -0.231211, 0.265211, -0.247709, -0.062692, -0.147544, -0.071685, -0.21747, -0.234989, 0.455023, -0.451799, -0.023793, -0.022535, -0.121277, -0.098464, -0.087196, -0.167339, 0.154993, 0.115662, 0.115426, 0.122679, 0.103147, 0.104553, 0.103299, 0.132833, 0.125174, 0.113442, 0.112726, 0.133967]"
CC(C)(C)OC(=O)N1CCc2scc(Br)c2C1,"[-0.420676, 0.453956, -0.438207, -0.437495, -0.36197, 0.67063, -0.590969, -0.22379, -0.009653, -0.170208, -0.002782, 0.07067, -0.251464, 0.049453, -0.090584, -0.031403, -0.032401, 0.120276, 0.120842, 0.120152, 0.122022, 0.123842, 0.128066, 0.122004, 0.125987, 0.128767, 0.092316, 0.06847, 0.099042, 0.105311, 0.170607, 0.077644, 0.091546]"
CCOC(=O)c1nc(C(=O)CC(C)C)n2ccccc12,"[-0.362642, 0.124097, -0.277667, 0.558131, -0.549621, -0.057337, -0.342819, 0.095953, 0.415865, -0.461655, -0.284096, 0.146185, -0.364485, -0.367405, 0.039626, 0.013678, -0.147529, -0.052292, -0.147345, 0.130513, 0.114938, 0.11386, 0.116278, 0.063874, 0.065594, 0.119333, 0.114996, 0.043407, 0.101027, 0.102029, 0.102935, 0.101712, 0.103679, 0.10381, 0.128511, 0.133935, 0.119204, 0.141725]"
COC(=O)C(c1nc(OC)cc(OC)n1)c1ccccc1F,"[-0.129675, -0.244882, 0.60656, -0.519424, -0.222812, 0.441304, -0.498578, 0.464427, -0.204619, -0.135873, -0.454687, 0.485453, -0.211561, -0.124782, -0.522931, -0.023903, -0.104296, -0.120398, -0.070861, -0.233695, 0.250457, -0.155723, 0.105388, 0.106956, 0.113639, 0.133336, 0.116857, 0.104779, 0.106039, 0.161665, 0.108956, 0.104005, 0.103516, 0.11015, 0.108717, 0.108117, 0.138382]"
CNc1ncc(S(=O)(=O)NCC2CCCO2)cc1C,"[-0.171891, -0.366496, 0.325131, -0.415373, 0.120945, -0.18954, 1.172316, -0.587626, -0.581611, -0.559288, -0.03671, 0.181322, -0.185916, -0.155551, 0.073024, -0.322114, -0.092606, 0.040769, -0.362732, 0.097332, 0.107308, 0.08976, 0.276657, 0.099626, 0.308669, 0.072055, 0.076469, 0.047131, 0.089749, 0.086134, 0.080539, 0.079497, 0.059075, 0.042613, 0.12891, 0.123272, 0.126628, 0.122522]"
N=C(N)N1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2,"[-0.834671, 0.6116, -0.729309, -0.302941, 0.142375, -0.17786, -0.188227, 0.143392, -0.255033, 0.23915, -0.305343, 0.594289, -0.531197, -0.200034, 0.113004, -0.548979, 0.086868, -0.139276, -0.085024, -0.104266, -0.083229, -0.144168, -0.245102, 0.313299, 0.333658, 0.31874, 0.064135, 0.079038, 0.076147, 0.067099, 0.077525, 0.052893, 0.096553, 0.096431, 0.047079, 0.105617, 0.046404, 0.073422, 0.375238, 0.106827, 0.105221, 0.103524, 0.103018, 0.109148, 0.092526, 0.100439]"
Cc1ccc2nc(Sc3nc(C)cs3)cc(=O)n2c1,"[-0.372597, 0.108845, -0.069533, -0.18398, 0.358287, -0.42941, 0.253513, 0.014066, 0.127851, -0.405541, 0.289628, -0.384181, -0.320702, 0.069805, -0.395012, 0.51519, -0.546895, -0.087792, -0.03216, 0.128753, 0.127572, 0.128245, 0.125453, 0.138567, 0.125339, 0.128854, 0.124052, 0.164916, 0.170924, 0.127942]"
Cc1cn(C[C@@H]2C[C@H](C#N)[C@H](c3ccccc3)N2C)c(=O)[nH]c1=O,"[-0.342765, -0.08406, 0.009368, -0.141085, -0.087372, 0.100102, -0.207646, -0.018558, 0.29671, -0.465132, 0.059492, 0.043317, -0.148989, -0.088812, -0.104595, -0.087054, -0.131497, -0.189423, -0.232965, 0.63582, -0.58283, -0.478955, 0.538991, -0.55144, 0.120644, 0.120841, 0.123873, 0.122216, 0.102156, 0.097072, 0.042209, 0.109814, 0.10398, 0.106783, 0.06154, 0.104977, 0.102185, 0.101177, 0.101921, 0.093562, 0.103524, 0.083537, 0.109539, 0.347828]"
O=C(O)c1[nH]c2ccc(Cl)cc2c1CNC(=O)C1CCCO1,"[-0.500756, 0.620711, -0.533097, -0.055238, -0.317247, 0.177704, -0.17013, -0.146843, 0.138784, -0.145738, -0.18073, -0.018475, -0.03045, 0.017422, -0.435647, 0.497988, -0.547035, 0.083342, -0.174216, -0.148545, 0.069023, -0.310275, 0.420814, 0.330452, 0.129012, 0.126669, 0.135517, 0.079596, 0.10309, 0.278272, 0.069865, 0.085341, 0.087016, 0.07742, 0.081096, 0.045591, 0.059696]"
CC(=O)c1c(Nc2nc3ccccc3s2)oc(C)cc1=O,"[-0.458259, 0.55566, -0.511194, -0.385311, 0.457739, -0.360875, 0.330822, -0.437653, 0.191858, -0.159724, -0.095897, -0.103657, -0.126441, -0.025046, -0.019804, -0.215976, 0.375368, -0.425675, -0.388142, 0.467475, -0.513363, 0.132042, 0.152736, 0.152466, 0.331515, 0.127394, 0.108404, 0.109674, 0.119009, 0.147541, 0.150286, 0.146787, 0.170241]"
CC1=NS(=O)(=O)c2cc(C(=O)NC(C)C)ccc2N1CC(C)C,"[-0.434931, 0.469503, -0.583066, 1.183354, -0.58086, -0.573258, -0.193681, -0.058226, -0.0534, 0.520006, -0.566266, -0.441579, 0.269211, -0.39893, -0.393987, -0.074524, -0.176287, 0.198043, -0.155399, -0.075751, 0.0999, -0.36315, -0.365277, 0.16074, 0.151765, 0.146999, 0.129792, 0.286832, 0.056317, 0.117485, 0.109034, 0.116396, 0.111343, 0.113233, 0.121721, 0.117924, 0.122368, 0.098898, 0.079367, 0.051677, 0.103369, 0.113614, 0.108812, 0.11589, 0.105964, 0.109015]"
COc1nnc(C)c2c(C)n(-c3ccccc3Cl)nc12,"[-0.129361, -0.192216, 0.325743, -0.314781, -0.273401, 0.270128, -0.397485, -0.1659, 0.173836, -0.396487, 0.106685, 0.076015, -0.129716, -0.086574, -0.067521, -0.144363, 0.081959, -0.080807, -0.323257, 0.050023, 0.098651, 0.110348, 0.099165, 0.129396, 0.128767, 0.130574, 0.134436, 0.135261, 0.14371, 0.138639, 0.117561, 0.119068, 0.131904]"
N=c1oc2c(O)cccc2cc1-c1nc2ccccc2s1,"[-0.684637, 0.477107, -0.208389, 0.135052, 0.222625, -0.474252, -0.226518, -0.087286, -0.148194, -0.01653, -0.049317, -0.088425, 0.190527, -0.396722, 0.185841, -0.161335, -0.103083, -0.10211, -0.125467, -0.026619, -0.005161, 0.337972, 0.403624, 0.134433, 0.111811, 0.118976, 0.130023, 0.124649, 0.107353, 0.107854, 0.116199]"
O=C(O)c1cccnc1SNCc1ccccc1F,"[-0.569527, 0.680358, -0.55383, -0.139011, -0.03559, -0.149231, 0.111437, -0.322853, 0.170218, -0.010645, -0.392571, -0.012428, -0.03528, -0.111533, -0.128076, -0.070885, -0.237601, 0.244008, -0.161034, 0.443204, 0.131894, 0.13487, 0.098223, 0.288685, 0.07992, 0.059156, 0.112121, 0.113719, 0.116249, 0.146033]"
COCCC(C)NC(=O)Nc1ccc(OC)nc1Br,"[-0.12837, -0.269542, 0.068775, -0.232046, 0.226534, -0.394179, -0.496947, 0.680554, -0.598663, -0.474285, 0.134068, -0.079511, -0.250844, 0.418324, -0.225548, -0.124923, -0.439188, 0.167043, -0.117363, 0.0756, 0.076746, 0.098814, 0.044041, 0.064942, 0.091699, 0.081419, 0.060055, 0.111125, 0.113653, 0.117817, 0.30332, 0.296484, 0.141134, 0.147481, 0.102112, 0.101627, 0.108042]"
O=C(NNc1oc2c(n1)cccc2)c1ccccc1,"[-0.520118, 0.520058, -0.309679, -0.277494, 0.506384, -0.243319, 0.173645, 0.145541, -0.523248, -0.162378, -0.112374, -0.10264, -0.194145, -0.040643, -0.115489, -0.089895, -0.089352, -0.089732, -0.113143, 0.298513, 0.305602, 0.129682, 0.107373, 0.105015, 0.136873, 0.114468, 0.11088, 0.10527, 0.110683, 0.113664]"
Nc1ncnc2c1ncn2C1C=CC(CP(=O)(O)O)C1,"[-0.628448, 0.439661, -0.53619, 0.261018, -0.479509, 0.265533, -0.05726, -0.43518, 0.123834, -0.089453, 0.154173, -0.17573, -0.129112, 0.099805, -0.483196, 1.392118, -0.827106, -0.704107, -0.706484, -0.21883, 0.35298, 0.355845, 0.08041, 0.135089, 0.075956, 0.12712, 0.116461, 0.065344, 0.151411, 0.159629, 0.453419, 0.46055, 0.100568, 0.099682]"
Cc1cc(C)c(-n2ncc(C(C)N)c2C(F)(F)F)c(C)c1,"[-0.371755, 0.181965, -0.233872, 0.118865, -0.366189, -0.020873, 0.169169, -0.288073, -0.057734, -0.027698, 0.238302, -0.402424, -0.720463, -0.18267, 0.762278, -0.246766, -0.249735, -0.235572, 0.118524, -0.363681, -0.232896, 0.117794, 0.118537, 0.119588, 0.115317, 0.124015, 0.119225, 0.125252, 0.130538, 0.047815, 0.11229, 0.112636, 0.113014, 0.296011, 0.279114, 0.122648, 0.117586, 0.124365, 0.115549]"
Cc1ccn2c(NC(=O)c3csc(Br)c3)nnc2c1,"[-0.378127, 0.195718, -0.216755, 0.041216, -0.07625, 0.35981, -0.450011, 0.557432, -0.522129, -0.048884, -0.185973, 0.139863, 0.006672, -0.039568, -0.192721, -0.322552, -0.31901, 0.269308, -0.256316, 0.125911, 0.126555, 0.125398, 0.135705, 0.120536, 0.326691, 0.173997, 0.155318, 0.148164]"
COc1c(Cl)cc(Cl)cc1-c1nnc(N)o1,"[-0.123124, -0.232553, 0.170555, 0.070997, -0.08057, -0.201215, 0.164177, -0.117445, -0.17415, -0.056936, 0.316811, -0.253754, -0.416567, 0.576603, -0.684065, -0.267779, 0.085658, 0.110288, 0.084273, 0.149614, 0.137638, 0.365237, 0.376306]"
CS(=O)(=O)c1ccc(NC(=O)c2cccc(Cl)c2)cc1C#N,"[-0.529763, 1.150668, -0.586594, -0.593882, -0.157906, -0.051189, -0.15957, 0.279632, -0.421963, 0.545059, -0.497067, -0.030647, -0.116255, -0.058768, -0.150148, 0.166603, -0.127134, -0.18828, -0.201358, 0.070525, 0.264765, -0.409561, 0.190883, 0.178392, 0.18599, 0.136091, 0.141619, 0.319466, 0.122743, 0.116528, 0.132189, 0.132999, 0.145935]"
CCOC(=O)c1nc2ccccc2c2nc(=O)c(C)nn12,"[-0.36451, 0.124863, -0.267513, 0.532032, -0.488743, 0.21278, -0.388067, 0.220133, -0.154961, -0.056918, -0.088679, -0.077094, -0.076575, 0.332867, -0.489715, 0.480875, -0.505191, 0.201083, -0.396193, -0.227983, 0.045246, 0.118799, 0.119858, 0.119748, 0.075702, 0.077654, 0.13236, 0.11588, 0.11786, 0.117663, 0.139626, 0.147543, 0.14957]"
CC(=O)c1c(C)nc(C)c(C(C)=O)c1-c1ccccc1,"[-0.479445, 0.539142, -0.470316, -0.191422, 0.307766, -0.411768, -0.41999, 0.306406, -0.41134, -0.191384, 0.543233, -0.482071, -0.472223, 0.070998, 0.046086, -0.132737, -0.093517, -0.098089, -0.084554, -0.12656, 0.149282, 0.150963, 0.144781, 0.133879, 0.132341, 0.136615, 0.133765, 0.133791, 0.135318, 0.150211, 0.145092, 0.151652, 0.110865, 0.108415, 0.107491, 0.109534, 0.117789]"
CNc1ncc(S(=O)(=O)Nc2cnccn2)cn1,"[-0.1634, -0.313684, 0.528792, -0.431281, 0.182518, -0.284602, 1.182254, -0.546531, -0.556814, -0.550939, 0.376305, -0.056442, -0.261905, -0.008545, 0.069572, -0.383003, 0.180212, -0.450845, 0.099855, 0.110025, 0.110342, 0.309239, 0.108256, 0.33736, 0.109392, 0.097972, 0.099333, 0.106565]"
CN1CCN(Cc2noc(C3(c4ccc(F)cc4)CC3(C)C)n2)CC1,"[-0.231455, -0.17475, -0.061444, -0.054797, -0.191965, -0.103182, 0.329512, -0.284535, -0.098366, 0.37994, -0.052064, 0.049587, -0.093565, -0.228454, 0.299606, -0.169531, -0.23054, -0.107596, -0.309467, 0.227752, -0.380078, -0.385942, -0.484118, -0.061202, -0.057867, 0.097796, 0.097594, 0.07459, 0.046414, 0.07906, 0.072605, 0.071263, 0.110851, 0.07818, 0.112325, 0.142167, 0.141423, 0.112929, 0.133693, 0.134201, 0.112483, 0.113613, 0.118946, 0.115685, 0.117875, 0.119924, 0.069695, 0.077938, 0.047409, 0.075865]"
CC(C)(C)OC(=O)N1CCC2(C1)OCC(N)CO2,"[-0.421609, 0.451367, -0.438537, -0.434928, -0.358823, 0.664017, -0.600768, -0.211935, 0.007067, -0.263297, 0.463312, -0.14328, -0.347917, 0.034606, 0.136969, -0.723861, 0.02878, -0.364152, 0.120223, 0.120331, 0.120151, 0.125524, 0.122006, 0.128607, 0.120259, 0.122369, 0.127016, 0.073544, 0.060147, 0.109292, 0.109707, 0.099844, 0.086099, 0.047387, 0.082221, 0.025381, 0.291196, 0.293513, 0.057181, 0.080991]"
[O-][n+]1n([C@H](C(=O)N)C)c(C(=O)OCC)c2c1cccc2,"[-0.431946, 0.354321, 0.035144, 0.026166, 0.587063, -0.553419, -0.696834, -0.378558, -0.149837, 0.536393, -0.548488, -0.267186, 0.120412, -0.364247, 0.008496, 0.031457, -0.132231, -0.093615, -0.084894, -0.121327, 0.105742, 0.334816, 0.349412, 0.125844, 0.125794, 0.127486, 0.067474, 0.067783, 0.116139, 0.117939, 0.116717, 0.131167, 0.114508, 0.111441, 0.110869]"
OCC(c1nc2n(C(C)C)cnc2c(Nc2cnncc2)n1)(C)C,"[-0.538311, 0.076149, 0.103277, 0.382805, -0.468163, 0.259352, -0.093822, 0.220034, -0.395803, -0.392686, 0.136472, -0.383929, -0.049681, 0.367958, -0.37233, 0.23432, -0.02495, -0.176651, -0.221313, 0.062439, -0.192844, -0.510865, -0.374758, -0.368292, 0.361517, 0.039069, 0.063709, 0.064204, 0.120322, 0.126571, 0.116653, 0.115858, 0.125387, 0.119838, 0.11923, 0.324036, 0.117111, 0.10455, 0.142448, 0.111729, 0.105994, 0.116405, 0.109864, 0.110001, 0.107096]"
N#Cc1cnc2ccccc2c1NC(=O)COC1CCCC1,"[-0.441454, 0.297185, -0.090313, 0.103966, -0.367637, 0.212553, -0.150633, -0.067803, -0.087878, -0.112583, -0.053379, 0.232386, -0.41567, 0.534797, -0.493719, -0.084143, -0.308897, 0.218573, -0.191344, -0.117963, -0.111054, -0.199971, 0.104452, 0.124815, 0.114329, 0.114751, 0.091593, 0.298999, 0.116605, 0.098558, 0.027531, 0.092365, 0.073318, 0.066578, 0.069777, 0.067604, 0.065858, 0.076958, 0.090892]"
CC(=O)NCC1(N)CCN(c2ncnc3[nH]cc(C)c23)C1,"[-0.472704, 0.622594, -0.626578, -0.408111, -0.057235, 0.272594, -0.715475, -0.240354, -0.010619, -0.191905, 0.348117, -0.453598, 0.255431, -0.48253, 0.344111, -0.290951, -0.085494, 0.063118, -0.355791, -0.233054, -0.098822, 0.150156, 0.14412, 0.14026, 0.283243, 0.070967, 0.078758, 0.28637, 0.272306, 0.095447, 0.093113, 0.082904, 0.063191, 0.075865, 0.325786, 0.127849, 0.119078, 0.118069, 0.108861, 0.077444, 0.10347]"
S(c1ccccc1)CC(O)(C(=O)Nc1ccc([N+]([O-])=O)cc1)C,"[-0.106695, 0.068932, -0.134977, -0.084562, -0.107839, -0.085605, -0.142775, -0.245464, 0.281612, -0.57194, 0.50147, -0.495465, -0.396554, 0.275154, -0.189163, -0.098377, 0.026952, 0.582348, -0.404624, -0.406091, -0.091928, -0.18392, -0.428532, 0.114093, 0.10885, 0.105708, 0.108841, 0.111675, 0.137348, 0.119194, 0.383763, 0.315987, 0.136436, 0.132258, 0.132838, 0.138831, 0.130611, 0.134167, 0.127443]"
N#Cc1c(Nc2ccc(N3CCOCC3)cc2)[nH]c(=O)[nH]c1=O,"[-0.476527, 0.316483, -0.354559, 0.435459, -0.375838, 0.155678, -0.1474, -0.197211, 0.198952, -0.150812, -0.071758, 0.034144, -0.291278, 0.03391, -0.074382, -0.198991, -0.145966, -0.444416, 0.712052, -0.591038, -0.498645, 0.56946, -0.551936, 0.323917, 0.128561, 0.11784, 0.091001, 0.071666, 0.0829, 0.056327, 0.056236, 0.083366, 0.072325, 0.091924, 0.11647, 0.128052, 0.329264, 0.364771]"
NC1COCC1Cc1cccc(Br)c1,"[-0.733463, 0.162848, 0.014845, -0.305574, 0.037159, -0.06695, -0.204917, 0.13355, -0.162459, -0.068137, -0.158643, 0.125048, -0.145297, -0.207958, 0.292292, 0.289673, 0.050467, 0.055945, 0.065196, 0.065058, 0.043753, 0.063439, 0.088627, 0.096103, 0.112732, 0.108951, 0.12314, 0.124573]"
CNS(=O)(=O)CC(=O)N=c1sccn1Cc1ccccc1F,"[-0.157388, -0.520837, 1.223653, -0.574397, -0.608002, -0.44284, 0.631769, -0.538526, -0.565706, 0.311585, 0.0624, -0.232058, -0.029317, -0.023959, -0.048211, -0.049785, -0.123782, -0.122064, -0.061249, -0.223565, 0.255237, -0.121956, 0.106749, 0.110382, 0.088338, 0.312164, 0.167939, 0.181574, 0.174846, 0.134061, 0.11428, 0.10361, 0.109135, 0.107855, 0.107832, 0.140233]"
CCC(C(=O)Nc1cn(CC)cc(Br)c1=O)N(C)C,"[-0.326617, -0.109784, -0.011563, 0.540353, -0.564831, -0.418529, 0.051168, -0.059906, 0.02868, 0.009925, -0.358537, -0.021046, -0.065973, -0.088765, 0.312575, -0.513275, -0.147972, -0.226964, -0.234095, 0.105136, 0.098642, 0.09182, 0.082943, 0.081664, 0.037767, 0.319577, 0.1342, 0.091656, 0.094283, 0.125294, 0.120231, 0.118729, 0.130663, 0.075869, 0.100583, 0.103999, 0.084904, 0.102547, 0.104647]"
Cc1noc(C2(NS(=O)(=O)c3c(C)noc3C)CCCCC2)n1,"[-0.409432, 0.404417, -0.304373, -0.077925, 0.337094, 0.213796, -0.594427, 1.228618, -0.564641, -0.574583, -0.382818, 0.290541, -0.394619, -0.27694, -0.066707, 0.358548, -0.421873, -0.208861, -0.114898, -0.128496, -0.120248, -0.210329, -0.479207, 0.152357, 0.1492, 0.149735, 0.315948, 0.14819, 0.144119, 0.146746, 0.145058, 0.159121, 0.159256, 0.103703, 0.090988, 0.068073, 0.076059, 0.073055, 0.070692, 0.083828, 0.071944, 0.098024, 0.091271]"
O=C(NC(Cc1c2c([nH]c1)cccc2)C)C(=O)C(CC)C,"[-0.543638, 0.428071, -0.403361, 0.219154, -0.201046, -0.036142, -0.04144, 0.163631, -0.290522, -0.061914, -0.204174, -0.106345, -0.136016, -0.132873, -0.388591, 0.35958, -0.429123, -0.035586, -0.096032, -0.324552, -0.345442, 0.294359, 0.059614, 0.094032, 0.09206, 0.313284, 0.118408, 0.118835, 0.09814, 0.100825, 0.102002, 0.11515, 0.116869, 0.113003, 0.083539, 0.071641, 0.069941, 0.10231, 0.101142, 0.096677, 0.112988, 0.111769, 0.119771]"
Clc1cc(N(C(=O)C)CN2C(=O)C3C(C2=O)CC=CC3)ccc1,"[-0.136227, 0.170434, -0.243775, 0.191036, -0.242866, 0.582628, -0.542174, -0.474091, 0.112973, -0.284707, 0.517812, -0.487131, -0.122439, -0.117876, 0.530421, -0.495924, -0.124539, -0.123145, -0.121205, -0.131394, -0.188103, -0.049696, -0.166988, 0.146801, 0.150678, 0.150645, 0.148905, 0.093082, 0.095033, 0.111464, 0.110324, 0.096096, 0.092674, 0.099064, 0.097898, 0.09218, 0.093296, 0.127153, 0.113458, 0.128221]"
CN1CCN(c2ccc3c(c2)=NC(c2cccc4ccccc24)N=3)CC1,"[-0.232638, -0.18199, -0.056267, -0.051249, -0.138475, 0.198311, -0.126555, -0.132612, 0.205556, 0.223194, -0.330588, -0.445026, 0.210216, 0.014819, -0.13047, -0.096388, -0.150411, 0.068648, -0.144701, -0.103716, -0.095955, -0.137348, 0.026075, -0.399395, -0.044621, -0.048188, 0.099017, 0.074441, 0.103203, 0.065656, 0.093012, 0.065609, 0.088492, 0.120783, 0.126406, 0.127283, 0.093221, 0.109557, 0.106124, 0.109281, 0.107971, 0.104848, 0.105939, 0.098614, 0.091492, 0.073051, 0.074929, 0.060843]"
COC(=O)C1=C(C)N=C2NC=NN2C1c1c(F)cccc1Cl,"[-0.127125, -0.237193, 0.567366, -0.5497, -0.335862, 0.352511, -0.391495, -0.585011, 0.4438, -0.334623, 0.157285, -0.294543, -0.016438, 0.127623, -0.140733, 0.294465, -0.145198, -0.238647, -0.03708, -0.192768, 0.132734, -0.0926, 0.099568, 0.10378, 0.097928, 0.129707, 0.121746, 0.126118, 0.355387, 0.139936, 0.082583, 0.142864, 0.113876, 0.129737]"
CCn1c(=NC(=O)c2ccnn2C)sc2cccc(OC)c12,"[-0.348408, 0.027982, -0.049601, 0.310132, -0.534047, 0.535541, -0.526624, -0.035861, -0.231612, -0.027516, -0.318825, 0.222139, -0.248854, 0.002771, -0.014508, -0.155979, -0.074037, -0.243511, 0.188038, -0.177423, -0.133955, 0.022069, 0.112247, 0.107632, 0.118144, 0.080971, 0.07992, 0.145277, 0.122179, 0.12847, 0.122083, 0.122964, 0.123088, 0.111314, 0.125372, 0.099916, 0.100831, 0.111679]"
S1(=O)(=O)N(Cc2cc(OC)ccc2)C[C@]23O[C@H](C=C2)C[C@H]13,"[1.132229, -0.561748, -0.582273, -0.307485, -0.045848, 0.108411, -0.273058, 0.271184, -0.21944, -0.127926, -0.255123, -0.062626, -0.183328, -0.093898, 0.265754, -0.345669, 0.205919, -0.148724, -0.202943, -0.186498, -0.230767, 0.072431, 0.096651, 0.130236, 0.095306, 0.094395, 0.108781, 0.119077, 0.106905, 0.109372, 0.097099, 0.09681, 0.080797, 0.136728, 0.143793, 0.108374, 0.109945, 0.137159]"
CN(Cc1nnc2ccccn12)c1snc2ccccc12,"[-0.217917, -0.031586, -0.105783, 0.187106, -0.255278, -0.326247, 0.260332, -0.172941, -0.058663, -0.144919, 0.004703, -0.027672, 0.082064, 0.090643, -0.458038, 0.240173, -0.180545, -0.068313, -0.141675, -0.102453, -0.097877, 0.114098, 0.115643, 0.124614, 0.124279, 0.107642, 0.147555, 0.121527, 0.134677, 0.111134, 0.121786, 0.103493, 0.104704, 0.093733]"
Cc1cc2n(n1)C(O)C(n1nnc3ccccc13)C(c1ccccc1)N2,"[-0.38276, 0.286871, -0.440531, 0.292388, -0.048534, -0.417567, 0.282759, -0.556276, -0.013385, 0.040682, -0.104316, -0.264257, 0.107297, -0.135745, -0.107952, -0.075389, -0.157684, 0.074911, 0.079762, 0.034253, -0.131058, -0.081986, -0.096557, -0.08748, -0.132157, -0.417375, 0.126271, 0.129014, 0.124382, 0.159835, 0.0498, 0.393231, 0.108392, 0.129476, 0.108835, 0.109176, 0.122948, 0.061807, 0.108686, 0.106276, 0.10444, 0.105922, 0.100962, 0.30263]"
O=C(O)C1(C2C=CC=CC2F)CC2=CCC=CC2(F)C1,"[-0.552776, 0.640704, -0.523174, 0.012692, -0.084377, -0.111487, -0.115569, -0.080885, -0.193024, 0.244262, -0.231099, -0.203457, -0.011289, -0.13649, -0.117651, -0.064025, -0.24367, 0.332757, -0.230884, -0.279315, 0.420779, 0.104963, 0.098949, 0.107711, 0.107166, 0.115085, 0.036717, 0.105644, 0.101114, 0.107029, 0.092399, 0.103832, 0.09914, 0.122208, 0.114765, 0.111257]"
CN(C)CCNC(=O)C1=CC=CC2Oc3ccccc3NC12,"[-0.229485, -0.128712, -0.226459, -0.060885, -0.001606, -0.388687, 0.525007, -0.58392, -0.078341, -0.097248, -0.097402, -0.155007, 0.158679, -0.266624, 0.15871, -0.209015, -0.130925, -0.11911, -0.20147, 0.129548, -0.40295, 0.084199, 0.076504, 0.098181, 0.099752, 0.102668, 0.095579, 0.075962, 0.079313, 0.056625, 0.063408, 0.074127, 0.288732, 0.115837, 0.110351, 0.123204, 0.070765, 0.128041, 0.100798, 0.09978, 0.122019, 0.281626, 0.05843]"
Cn1c(C(=O)O)ccc1S(=O)(=O)N1CCc2ccccc21,"[-0.252769, 0.127292, -0.063582, 0.614556, -0.524409, -0.529977, -0.187608, -0.164113, -0.086288, 1.088084, -0.555181, -0.547043, -0.284441, 0.00276, -0.173888, 0.025891, -0.13982, -0.124771, -0.086828, -0.19449, 0.147018, 0.12761, 0.143258, 0.125058, 0.41272, 0.140797, 0.136786, 0.087649, 0.07912, 0.105, 0.098929, 0.114818, 0.102437, 0.109111, 0.126316]"
Brc1c2c(nccc2)c(O)c([N+]([O-])=O)c1,"[-0.097867, 0.050475, 0.020248, 0.095001, -0.342736, 0.126125, -0.117955, -0.061402, 0.257275, -0.414481, -0.043575, 0.598716, -0.408734, -0.378675, -0.157285, 0.094749, 0.130562, 0.112401, 0.391032, 0.146127]"
Cc1c(CC2(CN)CCCC2)c2ccccc2n1C,"[-0.379898, 0.134132, -0.102397, -0.185278, 0.129339, 0.020653, -0.681875, -0.179748, -0.110655, -0.119282, -0.184703, -0.039539, -0.130931, -0.14256, -0.113788, -0.199139, 0.101334, -0.042467, -0.210193, 0.135286, 0.122653, 0.122499, 0.081202, 0.077445, 0.027272, 0.065847, 0.279788, 0.278319, 0.061317, 0.068232, 0.059353, 0.057154, 0.055873, 0.063463, 0.068627, 0.074028, 0.10295, 0.097779, 0.096814, 0.108724, 0.119954, 0.10035, 0.112068]"
CC(C)C(CO)NC(=O)C1(N2CCCCC2)Cc2ccccc2C1,"[-0.366884, 0.065458, -0.357797, 0.069429, 0.070496, -0.536324, -0.425603, 0.502839, -0.573907, 0.126863, -0.257336, -0.019811, -0.140939, -0.117435, -0.151699, -0.021142, -0.258961, 0.067066, -0.153778, -0.112126, -0.110847, -0.150084, 0.07068, -0.242372, 0.116991, 0.102716, 0.108009, 0.053353, 0.113908, 0.107818, 0.101356, 0.051142, 0.052289, 0.076388, 0.354313, 0.293158, 0.062691, 0.046887, 0.07658, 0.079156, 0.064717, 0.064318, 0.067885, 0.078198, 0.071416, 0.057278, 0.105297, 0.090677, 0.105627, 0.097437, 0.098299, 0.110805, 0.102597, 0.112908]"
CC1CNC(c2ccccc2)CN1S(C)(=O)=O,"[-0.402492, 0.167099, -0.04156, -0.438649, 0.098396, 0.052854, -0.140049, -0.098566, -0.110833, -0.093656, -0.151304, -0.053637, -0.366877, 1.223888, -0.53141, -0.590896, -0.611001, 0.114889, 0.122138, 0.11328, 0.045478, 0.087919, 0.066066, 0.256151, 0.0453, 0.100849, 0.103464, 0.101637, 0.09937, 0.104325, 0.090091, 0.075541, 0.19234, 0.184759, 0.185094]"
[O-][N+](=O)c1c(OCc2ccccc2)nc(N)nc1C,"[-0.3868, 0.634392, -0.386213, -0.262917, 0.431771, -0.231108, 0.037949, 0.060611, -0.145876, -0.094571, -0.099247, -0.094282, -0.133953, -0.557315, 0.627835, -0.667505, -0.536432, 0.361517, -0.411259, 0.080651, 0.080341, 0.108491, 0.10574, 0.105685, 0.106257, 0.113851, 0.355821, 0.365359, 0.144819, 0.143192, 0.143195]"
Cc1cc(C)c(-c2csc(C(CN)N(C)C)n2)c(C)c1,"[-0.372842, 0.173287, -0.250337, 0.137783, -0.372969, -0.096407, 0.210101, -0.271042, 0.034951, 0.144723, 0.015847, 0.009169, -0.682116, -0.129458, -0.231577, -0.232299, -0.383866, 0.139414, -0.369718, -0.250398, 0.117261, 0.116363, 0.115371, 0.109594, 0.113297, 0.122096, 0.118749, 0.167517, 0.081301, 0.066459, 0.070557, 0.280945, 0.279007, 0.079992, 0.102011, 0.097618, 0.099543, 0.101647, 0.078973, 0.116383, 0.115711, 0.116942, 0.110422]"
COc1ccccc1C(C)=CC(=O)N[C@H](C#N)[C@@H]1CCOC1,"[-0.134005, -0.192417, 0.222904, -0.242236, -0.067263, -0.138117, -0.115914, -0.069407, 0.238304, -0.389304, -0.361295, 0.583756, -0.550733, -0.447454, 0.114861, 0.262668, -0.443291, -0.041763, -0.191032, 0.067678, -0.303716, 0.03488, 0.098087, 0.097502, 0.111342, 0.120606, 0.103094, 0.104576, 0.105943, 0.132509, 0.136021, 0.117022, 0.127224, 0.303947, 0.108182, 0.076202, 0.091943, 0.093289, 0.045078, 0.066017, 0.067778, 0.056538]"
Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)C1CC2CCC1O2,"[-0.364258, 0.087433, -0.254221, 0.247349, -0.244967, 0.403412, -0.403564, 0.143048, -0.184114, -0.025606, -0.102114, 0.298781, -0.441569, -0.195383, -0.157029, 0.167924, -0.42417, 0.554517, -0.534702, -0.170189, -0.217486, 0.194519, -0.196339, -0.194821, 0.176243, -0.343924, 0.118338, 0.129405, 0.119161, 0.136755, 0.097459, 0.130658, 0.129216, 0.141611, 0.134295, 0.29075, 0.099, 0.091207, 0.091517, 0.063164, 0.085451, 0.08222, 0.087149, 0.083024, 0.070851]"
COCc1c(C(=O)N2CCC(C(O)CC(C)C)CC2)noc1C,"[-0.141461, -0.228056, 0.066488, -0.145199, 0.037932, 0.47168, -0.53352, -0.173816, -0.019389, -0.176858, -0.051455, 0.230326, -0.562033, -0.256126, 0.134581, -0.363172, -0.366403, -0.182673, -0.02946, -0.232389, -0.084758, 0.264323, -0.406456, 0.080327, 0.082548, 0.101059, 0.060426, 0.066226, 0.086884, 0.072448, 0.087371, 0.086403, 0.056625, 0.046181, 0.366597, 0.080305, 0.086113, 0.039643, 0.099314, 0.101484, 0.101669, 0.09823, 0.099824, 0.10157, 0.086663, 0.081136, 0.07211, 0.081167, 0.141328, 0.140744, 0.143498]"
Cc1nc2c(n1C1CCCCC1)C(C(C)N)CCC2,"[-0.415512, 0.322913, -0.540069, 0.112382, 0.009236, -0.12768, 0.132116, -0.185486, -0.121639, -0.127651, -0.120646, -0.184887, -0.086148, 0.227958, -0.386606, -0.713582, -0.15357, -0.110451, -0.159776, 0.125672, 0.127039, 0.147043, 0.056205, 0.077042, 0.086125, 0.068962, 0.071922, 0.070302, 0.066683, 0.069914, 0.070862, 0.083514, 0.083957, 0.058637, 0.043054, 0.109332, 0.109432, 0.110004, 0.2756, 0.279512, 0.0741, 0.066799, 0.062353, 0.072378, 0.084509, 0.078147]"
CCNc1nc(NCC)nc(NS(=O)(=O)c2ccc(N)cc2)n1,"[-0.359602, 0.081865, -0.401946, 0.580713, -0.599806, 0.573836, -0.402198, 0.082728, -0.360249, -0.604987, 0.615795, -0.559861, 1.203629, -0.593175, -0.575852, -0.16799, -0.031738, -0.234757, 0.336606, -0.64404, -0.226053, -0.037309, -0.65778, 0.108851, 0.109573, 0.106164, 0.069837, 0.060818, 0.296756, 0.267312, 0.056904, 0.072305, 0.111653, 0.097471, 0.110586, 0.346501, 0.123858, 0.131074, 0.331663, 0.331053, 0.130703, 0.119089]"
CCC(N)C(Sc1nccc(C)n1)c1ccccn1,"[-0.320513, -0.144675, 0.204443, -0.711355, -0.089917, -0.104601, 0.357385, -0.413008, 0.160098, -0.276829, 0.377635, -0.407592, -0.422103, 0.225764, -0.180276, -0.03272, -0.162095, 0.096433, -0.349097, 0.105709, 0.09441, 0.091925, 0.068557, 0.067031, 0.049398, 0.294452, 0.277935, 0.085681, 0.094405, 0.135241, 0.132779, 0.134438, 0.132201, 0.123387, 0.108212, 0.114883, 0.082381]"
CN(C=Nc1ccc2c(c1)[C@H](O)CC2)Cc1ccccc1,"[-0.220681, -0.078467, 0.20077, -0.450871, 0.224052, -0.184366, -0.144961, 0.051716, -0.028581, -0.231159, 0.240605, -0.580917, -0.201119, -0.15792, -0.073967, 0.073469, -0.154394, -0.089257, -0.104208, -0.090047, -0.144258, 0.109049, 0.098855, 0.107528, 0.0645, 0.1115, 0.10565, 0.112548, 0.046585, 0.369755, 0.07938, 0.085781, 0.079448, 0.078787, 0.074308, 0.087423, 0.109047, 0.103021, 0.104569, 0.106275, 0.110551]"
Cc1ncoc1-c1nsc2c1C(=O)CC(O)C2,"[-0.373128, 0.206084, -0.439485, 0.231308, -0.153752, 0.045674, 0.211615, -0.384378, 0.183045, 0.069805, -0.192026, 0.481532, -0.466131, -0.321662, 0.282926, -0.568597, -0.248736, 0.137102, 0.132314, 0.12784, 0.123036, 0.122461, 0.133812, 0.036805, 0.380653, 0.116135, 0.125746]"
CCC[C@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(O)[C@H]1O,"[-0.326122, -0.074063, -0.152345, 0.088406, -0.359312, -0.169801, 0.005685, -0.053947, -0.242931, -0.034702, -0.142995, -0.180817, 0.03774, 0.281665, -0.43569, -0.581561, 0.141997, -0.54972, 0.098506, 0.096278, 0.097207, 0.059646, 0.061669, 0.063509, 0.071844, 0.049618, 0.102899, 0.102161, 0.101074, 0.094209, 0.06069, 0.066617, 0.074341, 0.05504, 0.070802, 0.072169, 0.071405, 0.072416, 0.04881, 0.119198, 0.119073, 0.120208, 0.391735, 0.042715, 0.364675]"
COc1ccc(C(=O)O)c(C(=O)OC(C)(C)C)c1N,"[-0.137177, -0.195649, 0.148041, -0.205278, -0.139431, -0.07689, 0.674428, -0.584258, -0.559001, -0.224535, 0.604667, -0.532741, -0.331097, 0.456586, -0.425546, -0.439881, -0.434779, 0.219836, -0.616796, 0.104054, 0.104164, 0.115803, 0.132447, 0.124391, 0.435737, 0.127338, 0.12367, 0.12005, 0.127398, 0.121795, 0.129454, 0.130706, 0.120703, 0.126491, 0.325666, 0.329635]"
CN(C(=O)C1(C#N)CCCC1)c1nc2ccccc2n1C,"[-0.20758, -0.190248, 0.469169, -0.486122, 0.014402, 0.275698, -0.442197, -0.161313, -0.124387, -0.114511, -0.154888, 0.375555, -0.511067, 0.152692, -0.161, -0.12126, -0.107687, -0.184437, 0.080528, -0.058454, -0.206171, 0.115852, 0.129059, 0.11113, 0.100865, 0.102648, 0.083228, 0.074088, 0.075941, 0.079756, 0.092102, 0.092904, 0.124943, 0.104829, 0.105727, 0.11682, 0.11512, 0.119189, 0.119078]"
Cc1cc(C(C)NCC2Cc3ccccc32)c(C)o1,"[-0.404893, 0.272313, -0.349039, -0.105482, 0.197956, -0.394166, -0.436763, -0.015846, -0.018218, -0.225105, 0.061265, -0.153122, -0.11152, -0.11319, -0.145896, 0.011546, 0.215082, -0.39754, -0.223632, 0.127308, 0.125974, 0.137952, 0.148408, 0.046456, 0.113732, 0.114002, 0.109539, 0.246426, 0.073291, 0.043233, 0.068745, 0.097842, 0.101492, 0.107951, 0.099649, 0.098068, 0.10717, 0.121274, 0.128424, 0.119316]"
CCC(C(=O)N1CC=C(c2ccccc2F)CC1)N(C)C,"[-0.328484, -0.116105, -0.011951, 0.459991, -0.526853, -0.205436, -0.012468, -0.183636, 0.071712, -0.059264, -0.114796, -0.121584, -0.072475, -0.230994, 0.251829, -0.163146, -0.189914, -0.009092, -0.145262, -0.230532, -0.231051, 0.088135, 0.105147, 0.107043, 0.072952, 0.081812, 0.059583, 0.079184, 0.084608, 0.114492, 0.111848, 0.108222, 0.107509, 0.140343, 0.100777, 0.094688, 0.085408, 0.073861, 0.098451, 0.095084, 0.083174, 0.08711, 0.093497, 0.096581]"
Cc1cccc(OCC(=O)NCCN2CCOCC2)c1,"[-0.375117, 0.186133, -0.201416, -0.053662, -0.241199, 0.270091, -0.233263, -0.06374, 0.551488, -0.597685, -0.421229, 0.010468, -0.065281, -0.18021, -0.072184, 0.053592, -0.312185, 0.049028, -0.080456, -0.287293, 0.11835, 0.119614, 0.117811, 0.107883, 0.101862, 0.121719, 0.081778, 0.098005, 0.31275, 0.071795, 0.07359, 0.078541, 0.042368, 0.058007, 0.054051, 0.069863, 0.044342, 0.062905, 0.045364, 0.088628, 0.064504, 0.130393]"
Cc1cccnc1NS(=O)(=O)C1CS(=O)(=O)c2ccccc21,"[-0.363444, 0.048957, -0.095888, -0.157137, 0.099414, -0.409039, 0.325482, -0.571425, 1.164261, -0.539623, -0.546413, -0.15591, -0.323972, 1.112967, -0.575399, -0.58483, -0.136429, -0.072015, -0.084456, -0.061252, -0.129387, 0.075302, 0.125089, 0.126364, 0.120115, 0.119291, 0.118451, 0.092049, 0.334722, 0.127617, 0.158946, 0.165252, 0.128124, 0.1197, 0.116209, 0.128306]"
CCCc1nnc(NC(=O)c2cc(OC)c(Cl)c(OC)c2)s1,"[-0.323166, -0.06582, -0.182551, 0.164235, -0.239445, -0.310572, 0.297927, -0.400627, 0.549849, -0.497487, -0.014592, -0.2311, 0.219955, -0.237054, -0.129347, -0.055187, -0.05437, 0.21699, -0.237701, -0.128589, -0.215526, 0.001224, 0.100354, 0.101417, 0.101776, 0.066293, 0.074065, 0.102437, 0.109773, 0.332389, 0.146531, 0.094744, 0.085741, 0.113123, 0.095936, 0.085082, 0.113231, 0.150064]"
O=c1nc2ccc(Cl)nn2c(Cl)c1Cl,"[-0.523643, 0.529861, -0.499686, 0.336604, -0.098995, -0.126936, 0.269543, -0.070215, -0.254977, 0.096307, 0.159934, -0.023513, -0.090417, -0.020944, 0.161057, 0.156024]"
Cc1ccc2c(c1C)OC1(C=C2)CCN(C(C)C(=O)O)C1,"[-0.364977, 0.111154, -0.204959, -0.13737, -0.030497, 0.177574, -0.017027, -0.34709, -0.264694, 0.306688, -0.215757, -0.12202, -0.243272, -0.02411, -0.216695, 0.022344, -0.37653, 0.645274, -0.565209, -0.541113, -0.11429, 0.115441, 0.117784, 0.116019, 0.102972, 0.109168, 0.112897, 0.116165, 0.114284, 0.112903, 0.117009, 0.108528, 0.090407, 0.060245, 0.079916, 0.081616, 0.117356, 0.125192, 0.118109, 0.427602, 0.086603, 0.092359]"
Cc1ccc(C)c(S(=O)(=O)C(C)c2nnnn2-c2ccccc2)c1,"[-0.376345, 0.15661, -0.12115, -0.144218, 0.170393, -0.395284, -0.165943, 1.046346, -0.553097, -0.574284, -0.152005, -0.338137, 0.243562, -0.295096, -0.079664, -0.140998, 0.042661, 0.129211, -0.142997, -0.068641, -0.085343, -0.082709, -0.160344, -0.139982, 0.124134, 0.121025, 0.124939, 0.115836, 0.114438, 0.132466, 0.115998, 0.124006, 0.11863, 0.13324, 0.134926, 0.122999, 0.145012, 0.113148, 0.1097, 0.114257, 0.134733, 0.127968]"
N#C[C@]12CCCC[C@@H]1C[C@H]1CCCC[C@]1(C#N)N2Cc1cccnc1,"[-0.450364, 0.263378, 0.166718, -0.188693, -0.118259, -0.130989, -0.156121, -0.037306, -0.194529, -0.034415, -0.147208, -0.116341, -0.11648, -0.194147, 0.16579, 0.248869, -0.443005, -0.261999, -0.073146, 0.041213, -0.086343, -0.135644, 0.076918, -0.345758, 0.040014, 0.099404, 0.092028, 0.083443, 0.078387, 0.074288, 0.074269, 0.089144, 0.079673, 0.077019, 0.090944, 0.089025, 0.079422, 0.086288, 0.072659, 0.068261, 0.068121, 0.081987, 0.074533, 0.097276, 0.092647, 0.075515, 0.100042, 0.107026, 0.119004, 0.087386, 0.090054]"
O=C1NCCN1C1CCN(CCC2COc3ccccc3O2)CC1,"[-0.626346, 0.617417, -0.473523, 0.019928, -0.029461, -0.280827, 0.144201, -0.206953, -0.021221, -0.230766, -0.026437, -0.209759, 0.169513, -0.019312, -0.241983, 0.140074, -0.199564, -0.114754, -0.116705, -0.197303, 0.140325, -0.248679, -0.014417, -0.207007, 0.324135, 0.067682, 0.06692, 0.069328, 0.071701, 0.0584, 0.089754, 0.083631, 0.073842, 0.055581, 0.046269, 0.060064, 0.087793, 0.093187, 0.052237, 0.083053, 0.096979, 0.132186, 0.102055, 0.103732, 0.127612, 0.03795, 0.059656, 0.09704, 0.092776]"
COc1cc(C(C(C)N)N2CCOCC2)cc(OC)c1OC,"[-0.127072, -0.202379, 0.180858, -0.306474, 0.09046, 0.026486, 0.217095, -0.383894, -0.680725, -0.204329, -0.071468, 0.040665, -0.300229, 0.041061, -0.075791, -0.290511, 0.178524, -0.197533, -0.12597, -0.002346, -0.219926, -0.137824, 0.097816, 0.088928, 0.096513, 0.12257, 0.059717, 0.015164, 0.111973, 0.110539, 0.107184, 0.278813, 0.275172, 0.079749, 0.051444, 0.071408, 0.046803, 0.068872, 0.045465, 0.075842, 0.050212, 0.118744, 0.088111, 0.099995, 0.094953, 0.094571, 0.105492, 0.09527]"
Ic1n(COCCO)c(=O)[nH]c(=O)c1Cl,"[0.036883, 0.115192, -0.207951, 0.146247, -0.291487, 0.00248, 0.082288, -0.54068, 0.644865, -0.566153, -0.465137, 0.551324, -0.510854, -0.118793, -0.049369, 0.101247, 0.076753, 0.079447, 0.080914, 0.079399, 0.03762, 0.358595, 0.357169]"
Cc1nnc(C(NC(=O)C2COc3ccccc32)c2ccccc2)n1C,"[-0.415374, 0.306685, -0.34313, -0.311641, 0.180538, 0.072937, -0.439164, 0.552828, -0.53182, -0.149282, 0.053924, -0.255377, 0.219413, -0.226189, -0.08163, -0.148071, -0.11099, -0.036918, 0.041872, -0.137513, -0.093788, -0.100773, -0.097149, -0.132318, -0.044144, -0.21221, 0.155042, 0.139164, 0.14065, 0.08795, 0.293544, 0.112889, 0.07448, 0.079871, 0.128866, 0.103782, 0.102429, 0.115366, 0.107563, 0.106442, 0.103519, 0.107433, 0.112715, 0.11973, 0.131009, 0.11684]"
Clc1ccc(CNCC[C@@H]2C[C@H]2c2c[nH]cn2)cc1,"[-0.151233, 0.150025, -0.160579, -0.123982, 0.06259, -0.036675, -0.423528, 0.020667, -0.160592, -0.021729, -0.265334, -0.088513, 0.154627, -0.144992, -0.253067, 0.12909, -0.461506, -0.125137, -0.160293, 0.126372, 0.114167, 0.069019, 0.078345, 0.234738, 0.02924, 0.063679, 0.075644, 0.082492, 0.070455, 0.112461, 0.116204, 0.087901, 0.128968, 0.32675, 0.102949, 0.111558, 0.129218]"
Cc1c(-c2ccccc2)sc2ncn(Cc3ccno3)c(=O)c12,"[-0.35297, 0.108878, -0.076138, 0.074436, -0.125864, -0.095902, -0.09726, -0.093199, -0.131471, 0.033826, 0.167178, -0.406989, 0.201466, -0.112833, -0.099387, 0.215237, -0.293017, 0.036058, -0.223649, -0.061065, 0.488809, -0.523928, -0.199943, 0.126188, 0.128185, 0.11367, 0.109964, 0.107442, 0.105755, 0.108064, 0.107747, 0.10168, 0.132388, 0.120334, 0.16494, 0.141372]"
O=C(Cn1cnnn1)NC1CCCC1Oc1ccccc1,"[-0.555556, 0.550256, -0.184812, 0.142266, 0.07469, -0.297395, -0.088511, -0.160489, -0.450137, 0.106392, -0.17681, -0.113865, -0.18312, 0.160207, -0.283428, 0.258669, -0.248106, -0.061937, -0.131316, -0.058987, -0.220974, 0.141476, 0.113857, 0.163001, 0.31822, 0.0772, 0.086039, 0.087353, 0.072107, 0.072653, 0.09334, 0.08188, 0.054469, 0.117548, 0.106471, 0.103415, 0.106261, 0.127673]"
S1CCN(c2nc(C3CC3)nc(NC3CC3)c2C)CC1,"[-0.169236, -0.164525, -0.007835, -0.218076, 0.311278, -0.475966, 0.419685, -0.095444, -0.211609, -0.21995, -0.548105, 0.369374, -0.399181, 0.140908, -0.260727, -0.261671, -0.125047, -0.338117, -0.01759, -0.163615, 0.086077, 0.114976, 0.065778, 0.08147, 0.098268, 0.112189, 0.113885, 0.115258, 0.114261, 0.281829, 0.063171, 0.119072, 0.124303, 0.122671, 0.115344, 0.110741, 0.112169, 0.114651, 0.06966, 0.078478, 0.099675, 0.121522]"
CCn1cc(C(=O)C23CC4CC(CC(C4)C2)C3)cn1,"[-0.355086, 0.000455, 0.177924, -0.066021, -0.156441, 0.409777, -0.487218, 0.047621, -0.200142, 0.045919, -0.194192, 0.044302, -0.19355, 0.047418, -0.192671, -0.202445, -0.201458, -0.019184, -0.334984, 0.120597, 0.118375, 0.113591, 0.083291, 0.09641, 0.13557, 0.072943, 0.084212, 0.048567, 0.07194, 0.069796, 0.047272, 0.071544, 0.069324, 0.048091, 0.072122, 0.071887, 0.072912, 0.084723, 0.07933, 0.078208, 0.119274]"
Cc1ccc(CN2CC[C@H]3C=CCc4cccc(c43)C2)cc1,"[-0.375434, 0.150425, -0.15943, -0.151654, 0.072053, -0.071909, -0.183598, -0.030914, -0.166562, 0.019285, -0.154706, -0.122173, -0.145703, 0.067524, -0.176096, -0.100025, -0.171688, 0.039129, -0.016809, -0.060952, -0.131346, -0.164608, 0.115925, 0.116185, 0.115249, 0.104514, 0.101105, 0.079601, 0.053803, 0.063079, 0.044049, 0.083292, 0.075509, 0.067582, 0.094311, 0.09279, 0.090596, 0.087838, 0.104963, 0.099752, 0.103118, 0.056738, 0.078594, 0.101576, 0.105022]"
Nc1ncnc2c1ncn2CC1CN1Cc1ccc(Cl)cc1,"[-0.633616, 0.437855, -0.513373, 0.272225, -0.481285, 0.254736, -0.055923, -0.408229, 0.118594, -0.054289, -0.0553, 0.030662, -0.178883, -0.219801, -0.053608, 0.076808, -0.129173, -0.160024, 0.154501, -0.150544, -0.160318, -0.11566, 0.346431, 0.354698, 0.077228, 0.121355, 0.095866, 0.100513, 0.082575, 0.107726, 0.111464, 0.058195, 0.084729, 0.111206, 0.126986, 0.131322, 0.114349]"
Cn1cc(Br)nc(Br)c1=O,"[-0.227838, 0.023, -0.055547, 0.154877, -0.103805, -0.287466, 0.139121, -0.066799, 0.407004, -0.524273, 0.128787, 0.142282, 0.127603, 0.143053]"
CCN(Cc1cnc2ccccn12)S(=O)(=O)C=Cc1ccccc1,"[-0.370664, 0.039962, -0.311432, -0.063129, 0.031494, -0.043835, -0.456754, 0.28624, -0.18792, -0.074175, -0.161144, 0.011223, -0.017057, 1.144008, -0.567949, -0.571278, -0.327822, -0.017947, 0.08455, -0.135258, -0.09715, -0.088846, -0.090741, -0.117062, 0.112071, 0.113842, 0.102569, 0.076062, 0.075834, 0.107668, 0.100229, 0.128266, 0.140898, 0.115897, 0.128676, 0.106393, 0.151288, 0.112949, 0.11354, 0.108289, 0.106141, 0.105897, 0.096173]"
[O-][N+](=O)c1c(Nc2ccccc2)nc(NC2CCC(O)CC2)nc1,"[-0.439954, 0.589136, -0.394589, -0.184849, 0.410647, -0.377687, 0.231482, -0.174504, -0.076236, -0.111109, -0.07555, -0.186369, -0.56987, 0.55406, -0.402645, 0.167973, -0.177049, -0.205553, 0.25979, -0.588902, -0.178596, -0.190474, -0.450802, 0.149885, 0.314939, 0.123242, 0.104413, 0.104364, 0.107823, 0.119159, 0.307202, 0.060036, 0.081717, 0.084913, 0.081201, 0.087959, 0.018419, 0.371592, 0.085136, 0.088105, 0.081943, 0.088037, 0.111562]"
Cc1c2ccccc2c(C(N)CO)c2ccccc12,"[-0.370069, 0.070493, 0.005104, -0.141036, -0.094401, -0.103145, -0.12784, 0.028093, -0.062141, 0.136627, -0.7004, 0.063215, -0.538437, 0.022517, -0.147296, -0.093935, -0.101622, -0.136015, 0.007181, 0.122513, 0.120166, 0.120095, 0.104854, 0.102615, 0.107945, 0.093543, 0.04895, 0.283064, 0.291205, 0.069894, 0.048843, 0.355659, 0.096507, 0.107589, 0.105978, 0.103685]"
COc1ccccc1-c1nnc2[nH]c(C)cc(=O)n12,"[-0.126003, -0.251299, 0.233313, -0.205418, -0.068979, -0.113082, -0.096476, -0.085739, 0.259524, -0.267006, -0.374922, 0.407365, -0.355116, 0.370585, -0.418704, -0.443792, 0.565481, -0.502399, -0.219499, 0.0883, 0.103145, 0.08765, 0.130898, 0.107725, 0.107181, 0.115656, 0.342419, 0.146426, 0.145989, 0.149288, 0.167488]"
COCCNc1c(C#N)c2c(c3nncn13)CN(C)CC2,"[-0.136784, -0.250671, 0.023962, -0.012486, -0.405777, 0.301695, -0.169273, 0.294521, -0.447119, 0.088281, -0.066245, 0.234781, -0.311498, -0.227792, 0.059426, -0.071156, -0.044599, -0.172214, -0.233759, -0.023834, -0.193478, 0.082843, 0.103064, 0.081478, 0.056903, 0.055039, 0.09194, 0.081448, 0.292906, 0.135516, 0.065917, 0.088929, 0.102338, 0.078538, 0.106486, 0.050527, 0.080714, 0.103301, 0.10613]"
COc1ccc(-c2cnc(OCc3ccccc3)c(C#N)n2)cc1OC,"[-0.133563, -0.18139, 0.147508, -0.216807, -0.128144, 0.015593, 0.161392, 0.063883, -0.361144, 0.350886, -0.222679, 0.029197, 0.065434, -0.135356, -0.089896, -0.103595, -0.091587, -0.151338, 0.056263, 0.277907, -0.411102, -0.296489, -0.241677, 0.15698, -0.202971, -0.128642, 0.098954, 0.110277, 0.099759, 0.124655, 0.114648, 0.110731, 0.0851, 0.084096, 0.112931, 0.106358, 0.10294, 0.104284, 0.109395, 0.12829, 0.095501, 0.090086, 0.09333]"
O(c1ccc(C2(O)N3C(=[N+](c4ccc(C)cc4)C2)CCCC3)cc1)C,"[-0.203249, 0.274769, -0.200536, -0.093593, -0.096122, 0.391886, -0.556047, -0.179269, 0.364554, -0.121279, 0.138647, -0.164728, -0.139431, 0.173183, -0.384249, -0.140688, -0.159092, -0.120394, -0.230451, -0.108713, -0.154554, -0.012992, -0.086559, -0.233526, -0.133705, 0.135986, 0.107573, 0.394524, 0.13058, 0.123041, 0.124666, 0.127346, 0.128692, 0.118829, 0.130459, 0.135956, 0.11909, 0.135804, 0.136852, 0.100328, 0.088155, 0.107344, 0.093373, 0.091545, 0.081643, 0.114611, 0.129414, 0.115995, 0.101447, 0.102885]"
CC(O)C(NC(=O)c1ccccc1)c1ccccc1,"[-0.415932, 0.245595, -0.561863, 0.05113, -0.43165, 0.538633, -0.555433, -0.036335, -0.118747, -0.092357, -0.099995, -0.092077, -0.121304, 0.049531, -0.138377, -0.090859, -0.108877, -0.088721, -0.15102, 0.112307, 0.128573, 0.119027, 0.056354, 0.361019, 0.084603, 0.282918, 0.11285, 0.108286, 0.10561, 0.107957, 0.112402, 0.099757, 0.104538, 0.10483, 0.106119, 0.111508]"
COCCC1(C(=O)N2CCC3C(CCC(=O)N3C3CC3)C2)CC1,"[-0.137316, -0.241758, 0.065061, -0.192247, 0.029671, 0.471166, -0.55242, -0.182345, -0.018491, -0.207787, 0.085362, -0.035978, -0.145844, -0.256326, 0.517872, -0.558443, -0.22176, 0.101464, -0.258441, -0.264665, -0.047755, -0.240293, -0.252105, 0.098178, 0.085195, 0.081587, 0.057746, 0.046758, 0.090181, 0.092754, 0.067518, 0.080335, 0.086146, 0.091741, 0.046746, 0.065876, 0.084802, 0.077315, 0.108526, 0.111355, 0.069469, 0.106375, 0.127297, 0.107646, 0.12439, 0.090176, 0.072084, 0.118943, 0.119852, 0.116481, 0.117907]"
[S+]1(O)c2c3c(sc2C(=O)NCC1)ccc(OC)c3,"[0.688833, -0.524512, -0.193756, 0.076339, -0.024046, 0.216794, -0.074934, 0.522394, -0.518107, -0.407777, 0.030619, -0.269165, -0.077934, -0.207928, 0.288912, -0.19617, -0.136158, -0.275287, 0.451271, 0.336581, 0.089834, 0.127235, 0.176424, 0.163431, 0.134435, 0.13853, 0.105413, 0.11903, 0.104659, 0.135041]"
Cc1nnc2sc(C3CCCNC3)nn2c1=O,"[-0.388187, 0.13824, -0.219136, -0.351278, 0.172759, -0.085645, 0.184066, -0.038601, -0.138383, -0.150112, -0.017059, -0.184733, -0.050367, -0.284412, 0.02218, 0.414961, -0.54228, 0.136218, 0.130831, 0.135336, 0.115663, 0.096753, 0.082822, 0.080562, 0.101934, 0.088141, 0.063783, 0.283723, 0.10262, 0.0996]"
Brc1nc([N+]([O-])=O)cn1CC(O)c1ccc(Cl)cc1,"[-0.016788, 0.253943, -0.420251, 0.112285, 0.581201, -0.373801, -0.414515, -0.086014, 0.01664, -0.09166, 0.199557, -0.556709, 0.007078, -0.115415, -0.152076, 0.156428, -0.138341, -0.159076, -0.108063, 0.161499, 0.126414, 0.097502, 0.048807, 0.388924, 0.106401, 0.130203, 0.133582, 0.112246]"
Cc1c(CO)nn(-c2ccccc2)c1-c1ccccc1,"[-0.334763, -0.029484, 0.071344, 0.086355, -0.541253, -0.364227, 0.096064, 0.151573, -0.168444, -0.075425, -0.113567, -0.080582, -0.163005, 0.013778, 0.0547, -0.128869, -0.090015, -0.099303, -0.09395, -0.131532, 0.114539, 0.111364, 0.117033, 0.058791, 0.078196, 0.369736, 0.114038, 0.105702, 0.106114, 0.106941, 0.119988, 0.109871, 0.107058, 0.105216, 0.104829, 0.111189]"
CCCc1cc(O)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1C,"[-0.326588, -0.070699, -0.161454, 0.066589, -0.264509, 0.214036, -0.484478, 0.072252, -0.236051, -0.136678, -0.190518, 0.55549, -0.581764, -0.401856, -0.032112, 0.099722, -0.170865, -0.140495, -0.021284, -0.257159, 0.015461, -0.361433, 0.062845, -0.368604, 0.100331, 0.099024, 0.093607, 0.068704, 0.064285, 0.082821, 0.083819, 0.13072, 0.395454, 0.096029, 0.090917, 0.114824, 0.2987, 0.070903, 0.082103, 0.039836, 0.074891, 0.081228, 0.072648, 0.078174, 0.042341, 0.064706, 0.057498, 0.058892, 0.102459, 0.105234, 0.112359, 0.119756, 0.118527, 0.11936]"
CCN(CC)C(=O)C1(O)c2ccccc2NC(=O)N1c1ccccc1,"[-0.360764, 0.007749, -0.142195, 0.037523, -0.359057, 0.386775, -0.526393, 0.325504, -0.532395, -0.128804, -0.095392, -0.131783, -0.072011, -0.201728, 0.236225, -0.454975, 0.65698, -0.593191, -0.34282, 0.197779, -0.139501, -0.093208, -0.100297, -0.095741, -0.158623, 0.115776, 0.105924, 0.105942, 0.086009, 0.06615, 0.072, 0.073891, 0.104188, 0.112094, 0.117549, 0.387072, 0.106854, 0.108023, 0.107614, 0.123373, 0.342166, 0.127021, 0.105077, 0.100185, 0.101771, 0.111666]"
S1C(=NCCN=C2SCCN2C)N(C)CC1,"[-0.140551, 0.273942, -0.435904, 0.015736, 0.019076, -0.438908, 0.278034, -0.141485, -0.141195, -0.012555, -0.147018, -0.211108, -0.142608, -0.214952, -0.010701, -0.144251, 0.061483, 0.060744, 0.060056, 0.061346, 0.114824, 0.103688, 0.064409, 0.083025, 0.11078, 0.092187, 0.105544, 0.109745, 0.106663, 0.093876, 0.063801, 0.081776, 0.115361, 0.105137]"
O=C(Nc1ccccc1F)c1onc2c1CCCC2,"[-0.544634, 0.51621, -0.415093, 0.090682, -0.131333, -0.111653, -0.064639, -0.230217, 0.220281, -0.147241, 0.009828, -0.032368, -0.261367, 0.166126, -0.018332, -0.142813, -0.126737, -0.119689, -0.17411, 0.321125, 0.121579, 0.109843, 0.110403, 0.140584, 0.097007, 0.096068, 0.080196, 0.076452, 0.07958, 0.077216, 0.104336, 0.102709]"
BrCC(O)C(O)C(O)C(O)CBr,"[-0.18986, -0.146961, 0.187582, -0.574902, 0.14744, -0.542759, 0.156899, -0.530086, 0.202462, -0.582516, -0.158356, -0.182829, 0.120694, 0.128648, 0.042935, 0.391891, 0.044997, 0.376896, 0.040852, 0.369548, 0.056634, 0.396469, 0.122753, 0.121571]"
O=C1c2c(cc(O)cc2)OC[C@]1(O)c1c(OC)cc(OC)cc1,"[-0.451008, 0.395295, -0.206445, 0.303485, -0.391594, 0.376192, -0.496393, -0.256069, -0.029052, -0.227844, -0.032954, 0.193251, -0.559759, -0.149725, 0.249474, -0.193325, -0.126164, -0.372696, 0.293922, -0.210828, -0.132967, -0.283802, -0.051537, 0.156609, 0.414664, 0.134298, 0.111808, 0.084379, 0.092132, 0.389917, 0.098072, 0.108716, 0.098371, 0.137352, 0.107913, 0.098407, 0.097193, 0.12027, 0.11044]"
COc1ccnc(NS(=O)(=O)C2=Cc3ccccc3CC2)c1,"[-0.135053, -0.199391, 0.329309, -0.338494, 0.141961, -0.470602, 0.441557, -0.558191, 1.17367, -0.560791, -0.58729, -0.123888, -0.079493, 0.040569, -0.124145, -0.109894, -0.072031, -0.159253, 0.088136, -0.160655, -0.137294, -0.383859, 0.101375, 0.100596, 0.11266, 0.129408, 0.089453, 0.3226, 0.133215, 0.115002, 0.110762, 0.10604, 0.113257, 0.101133, 0.095365, 0.105168, 0.094663, 0.154428]"
COc1cc(N)c2ccnc(NCC(C)O)c2c1OC,"[-0.131594, -0.186746, 0.168337, -0.352372, 0.276727, -0.654765, -0.0097, -0.245527, 0.065207, -0.427526, 0.375137, -0.387505, -0.057186, 0.283723, -0.397621, -0.588799, -0.133685, 0.064593, -0.218233, -0.132132, 0.098904, 0.110425, 0.097262, 0.132485, 0.318072, 0.32871, 0.108463, 0.085514, 0.271046, 0.079414, 0.082663, 0.019233, 0.115467, 0.109469, 0.114847, 0.334939, 0.092588, 0.102222, 0.087943]"
CC(C)(C)c1noc(-c2ccc(=O)n(CC#N)n2)n1,"[-0.384389, 0.208189, -0.378749, -0.378735, 0.291353, -0.258452, -0.085039, 0.331634, 0.088772, -0.054556, -0.191597, 0.462017, -0.5224, 0.068955, -0.087389, 0.309016, -0.425053, -0.20082, -0.455766, 0.113967, 0.119715, 0.112728, 0.120722, 0.117259, 0.114045, 0.11718, 0.113374, 0.120837, 0.141126, 0.162356, 0.157822, 0.151876]"
O=C(C(=C)[C@H](CO[C@@H]1OC[C@@H](C(=O)C)[C@H]1C)C)C,"[-0.485233, 0.52015, 0.009833, -0.359033, 0.009712, 0.040852, -0.329429, 0.317422, -0.334688, 0.047818, -0.168507, 0.542962, -0.502806, -0.4861, -0.013437, -0.361548, -0.355174, -0.47788, 0.142956, 0.141442, 0.072301, 0.061934, 0.065431, 0.026831, 0.076546, 0.062839, 0.100116, 0.136876, 0.158789, 0.147775, 0.086298, 0.11646, 0.110892, 0.118598, 0.111512, 0.111235, 0.105196, 0.149161, 0.13683, 0.14507]"
O=C(c1cc(OC)c(OC)cc1)/C(c1ccc(OC)cc1)=C\NC,"[-0.525562, 0.395203, -0.015067, -0.224293, 0.151661, -0.201643, -0.125861, 0.142368, -0.189025, -0.132959, -0.218262, -0.117456, -0.243685, 0.0584, -0.108135, -0.210645, 0.251401, -0.223174, -0.129922, -0.24462, -0.125169, 0.096421, -0.224648, -0.181806, 0.129935, 0.093954, 0.090009, 0.089168, 0.096565, 0.108003, 0.095892, 0.11981, 0.104413, 0.101396, 0.123993, 0.092962, 0.09269, 0.106784, 0.114287, 0.102411, 0.095601, 0.282348, 0.106206, 0.092353, 0.107701]"
O=C(O)c1ccc2onc(Cn3nnc4ccccc34)c2c1,"[-0.562861, 0.644654, -0.54294, -0.079818, -0.056032, -0.175921, 0.22363, -0.071497, -0.214019, 0.154405, -0.085392, 0.074882, -0.113516, -0.264247, 0.11016, -0.128199, -0.110772, -0.073694, -0.165978, 0.065955, -0.092539, -0.085874, 0.428677, 0.122483, 0.148065, 0.124286, 0.134671, 0.129036, 0.112506, 0.111887, 0.112581, 0.125422]"
O=C(OCC)N1N(C(=O)OCC)c2n(C)ccc2-c2c1n(C)cc2,"[-0.546132, 0.649452, -0.291728, 0.132143, -0.366023, -0.168695, -0.153133, 0.647368, -0.546186, -0.292409, 0.126607, -0.36488, 0.096323, 0.033103, -0.219279, -0.114945, -0.245395, -0.053859, -0.05637, 0.096912, 0.049783, -0.221575, -0.117982, -0.246526, 0.068621, 0.066122, 0.113827, 0.12085, 0.118653, 0.069168, 0.070375, 0.113556, 0.118826, 0.120502, 0.122957, 0.103492, 0.119893, 0.117695, 0.134598, 0.121254, 0.102467, 0.119279, 0.117046, 0.134244]"
O1C2(c3ccc(C#C)cc3)OCC(C(C)(C)C)(C1C#N)CO2,"[-0.375983, 0.596439, -0.042602, -0.092806, -0.120329, 0.118132, -0.018462, -0.356504, -0.119105, -0.099251, -0.36105, 0.029276, -0.047612, 0.232291, -0.393419, -0.393527, -0.39174, 0.132677, 0.271233, -0.420569, 0.034637, -0.370584, 0.116563, 0.11737, 0.247642, 0.118126, 0.123722, 0.080938, 0.083967, 0.108279, 0.115276, 0.121779, 0.113272, 0.113219, 0.12092, 0.109327, 0.110873, 0.12244, 0.100371, 0.07582, 0.088953]"
S1(=O)(=O)N[C@@H](C)COc2c1c(N1[C@H](CO)CCC1)ccc2,"[1.205635, -0.598189, -0.604833, -0.587992, 0.191712, -0.38569, 0.003273, -0.270078, 0.275437, -0.351796, 0.241468, -0.124596, 0.075915, 0.054091, -0.548545, -0.173047, -0.139427, -0.037778, -0.247825, -0.033424, -0.275458, 0.321676, 0.052215, 0.121151, 0.126893, 0.118211, 0.077337, 0.070781, 0.053709, 0.08143, 0.048359, 0.380561, 0.093812, 0.085506, 0.090756, 0.075307, 0.083566, 0.087926, 0.114976, 0.110388, 0.136587]"
CCCCCc1nnc(NC(=O)c2n[nH]c(=O)[nH]2)s1,"[-0.328484, -0.074533, -0.128851, -0.113805, -0.181683, 0.188383, -0.227301, -0.266919, 0.302634, -0.385693, 0.501363, -0.471195, 0.166934, -0.263193, -0.25173, 0.648005, -0.602467, -0.417524, -0.052453, 0.097037, 0.097727, 0.095485, 0.066467, 0.061604, 0.071319, 0.067325, 0.074464, 0.075922, 0.103645, 0.107153, 0.323814, 0.343869, 0.37268]"
Cc1c(-c2cc(C(F)(F)F)c3c(C4CC4)noc3n2)cnn1C,"[-0.392847, 0.180678, -0.177056, 0.284015, -0.19057, -0.069364, 0.764067, -0.237932, -0.246031, -0.245378, -0.144763, 0.176847, -0.061695, -0.224583, -0.216259, -0.232905, -0.10334, 0.354553, -0.387279, -0.034234, -0.338584, 0.166092, -0.245584, 0.128511, 0.136277, 0.134971, 0.132471, 0.104266, 0.120383, 0.118306, 0.121265, 0.118909, 0.126695, 0.121363, 0.118901, 0.139836]"
[s+]1(O)[nH]c(=O)c2c1cc([N+]([O-])=O)cc2[N+]([O-])=O,"[0.841429, -0.498857, -0.513446, 0.571079, -0.396764, -0.078927, -0.037369, -0.077568, 0.11939, 0.572338, -0.334537, -0.347274, -0.101006, 0.111838, 0.562578, -0.318688, -0.319649, 0.480733, 0.406373, 0.171529, 0.186799]"
C=CC(C)(C)c1cc2cc(C[C@H](O)C(C)(C)O)c(OC)cc2oc1=O,"[-0.337002, -0.062635, 0.215848, -0.386103, -0.38527, -0.133765, -0.080658, -0.050407, -0.151746, -0.005372, -0.207687, 0.184616, -0.569498, 0.361429, -0.436184, -0.42928, -0.603288, 0.234245, -0.184067, -0.137346, -0.356956, 0.274644, -0.252573, 0.555024, -0.516654, 0.13498, 0.129139, 0.088082, 0.118126, 0.111015, 0.114162, 0.111505, 0.112219, 0.118819, 0.125903, 0.122891, 0.104131, 0.096399, 0.029339, 0.371307, 0.118159, 0.119852, 0.121653, 0.112286, 0.119283, 0.117125, 0.392065, 0.104794, 0.102337, 0.113533, 0.151579]"
Cn1c(C(F)(F)F)cc(=O)n(-c2cccc(C(F)(F)F)c2)c1=O,"[-0.232858, -0.092271, 0.047307, 0.736401, -0.224677, -0.234346, -0.232273, -0.333507, 0.549986, -0.500512, -0.254408, 0.194481, -0.137117, -0.071232, -0.084768, -0.117656, 0.762176, -0.255365, -0.243462, -0.256179, -0.149139, 0.587072, -0.535303, 0.125933, 0.143703, 0.124764, 0.171496, 0.134982, 0.118834, 0.117652, 0.140286]"
CC(C)Oc1nnc(SCc2ccn(C(C)C)n2)s1,"[-0.399902, 0.305125, -0.414439, -0.230788, 0.305184, -0.307117, -0.217243, 0.094204, -0.042934, -0.176843, 0.19012, -0.291502, -0.08514, 0.150151, 0.18917, -0.391777, -0.393319, -0.377761, -0.032629, 0.123652, 0.121178, 0.129531, 0.043764, 0.113597, 0.134008, 0.132076, 0.129939, 0.128656, 0.15065, 0.13147, 0.070372, 0.12344, 0.11538, 0.119793, 0.115232, 0.124297, 0.120404]"
Fc1ccccc1-c1nnc(C2CCCN2)s1,"[-0.152662, 0.270459, -0.226987, -0.050648, -0.121257, -0.083802, -0.080794, 0.136501, -0.234675, -0.244454, 0.128645, 0.126051, -0.163542, -0.142784, 0.013636, -0.447033, 0.012245, 0.14423, 0.109481, 0.113827, 0.118562, 0.07928, 0.083626, 0.083985, 0.078622, 0.070742, 0.071945, 0.047271, 0.259529]"
s1c(C2=[N+]([O-])C3(N(O)C2(C)C)C(=O)CCCC3)ccc1,"[0.0764, -0.015424, 0.007674, 0.235188, -0.44603, 0.107619, -0.094542, -0.418112, 0.242658, -0.414941, -0.395127, 0.43327, -0.441197, -0.247628, -0.104981, -0.132316, -0.186149, -0.151963, -0.118514, -0.185579, 0.366875, 0.127297, 0.115648, 0.124393, 0.121125, 0.120587, 0.123632, 0.122044, 0.105202, 0.080277, 0.072589, 0.081659, 0.078844, 0.102222, 0.102607, 0.122322, 0.1282, 0.154172]"
Cc1noc(N)c1-c1ccccc1Br,"[-0.376051, 0.247643, -0.342347, -0.128135, 0.410314, -0.658979, -0.29849, 0.078796, -0.126897, -0.100271, -0.075081, -0.145218, 0.065863, -0.128568, 0.132408, 0.133198, 0.139516, 0.351481, 0.359188, 0.118068, 0.109351, 0.110246, 0.123963]"
CC(SC(=O)c1cccs1)C(=O)NCC(=O)O,"[-0.351194, -0.038755, -0.171572, 0.385677, -0.419771, -0.119913, -0.080566, -0.116294, -0.149008, 0.115828, 0.540033, -0.556814, -0.397405, -0.119198, 0.679962, -0.549458, -0.546931, 0.128163, 0.128375, 0.115504, 0.115337, 0.135626, 0.135445, 0.160444, 0.28624, 0.127536, 0.124741, 0.437969]"
CC1(C(=O)C(C#N)c2ccccn2)Cc2ccccc2C(=O)O1,"[-0.435885, 0.242575, 0.413503, -0.379012, -0.186866, 0.307976, -0.432232, 0.238237, -0.169887, -0.027587, -0.142234, 0.102992, -0.372527, -0.267787, 0.125611, -0.150232, -0.061174, -0.106668, -0.068328, -0.133593, 0.589831, -0.51912, -0.312784, 0.143259, 0.141958, 0.136476, 0.15382, 0.128864, 0.11803, 0.120611, 0.088809, 0.122497, 0.124549, 0.121523, 0.111387, 0.114886, 0.118521]"
COc1ccc(F)c(-c2nc(C(=O)O)cs2)c1F,"[-0.135825, -0.20029, 0.114678, -0.137159, -0.224889, 0.277436, -0.146772, -0.19832, 0.190216, -0.32864, 0.057339, 0.63467, -0.53037, -0.563441, -0.184838, 0.107846, 0.180238, -0.114191, 0.105788, 0.103786, 0.094032, 0.139828, 0.150849, 0.431675, 0.176356]"
O=C1C2=C[C@@]3(C)OO[C@@]2(O[C@@H]3c2ccc(OC)cc2)CCC1,"[-0.489825, 0.487246, -0.153978, -0.118908, 0.244723, -0.402807, -0.158926, -0.208489, 0.396279, -0.351749, 0.090431, 0.008639, -0.112528, -0.24561, 0.25853, -0.21809, -0.128852, -0.21239, -0.098921, -0.232683, -0.104655, -0.258829, 0.140952, 0.141977, 0.1391, 0.130096, 0.065971, 0.106958, 0.118105, 0.107749, 0.094164, 0.09445, 0.127732, 0.102591, 0.117433, 0.11896, 0.088358, 0.08317, 0.113457, 0.12017]"
Cc1ccc2c(n1)OCCN2Cc1csc(C2CCCO2)n1,"[-0.398089, 0.305264, -0.225731, -0.130502, 0.020843, 0.320242, -0.464766, -0.261728, 0.038122, -0.084044, -0.149604, -0.075894, 0.200733, -0.282349, 0.059846, 0.133239, 0.167533, -0.179385, -0.152471, 0.074, -0.318993, -0.405458, 0.121456, 0.124833, 0.121555, 0.12097, 0.115992, 0.08908, 0.074681, 0.078424, 0.095551, 0.101706, 0.083221, 0.163265, 0.067435, 0.089355, 0.094573, 0.086565, 0.079958, 0.056626, 0.043947]"
FC(F)(Cl)Oc1cccnc1Br,"[-0.205952, 0.774963, -0.221422, -0.181294, -0.339036, 0.174114, -0.120248, -0.116687, 0.105487, -0.321113, 0.157467, -0.084442, 0.153443, 0.125499, 0.099221]"
S(=O)(=O)(OCc1ccc(COS(=O)(=O)N)cc1)N,"[1.377135, -0.576223, -0.558529, -0.393256, 0.044455, 0.048255, -0.131089, -0.131708, 0.046999, 0.047831, -0.395399, 1.378801, -0.559752, -0.576543, -0.811317, -0.136617, -0.136419, -0.828333, 0.098374, 0.084922, 0.116598, 0.11634, 0.095581, 0.08457, 0.373215, 0.351205, 0.116296, 0.113604, 0.359271, 0.381732]"
O=C(N1CCC(c2cccs2)CC1)C1(c2cccs2)CC1,"[-0.559438, 0.459133, -0.168128, -0.020446, -0.184666, 0.01318, 0.008581, -0.192397, -0.117483, -0.201474, 0.039288, -0.186706, -0.027902, 0.004775, -0.005896, -0.174756, -0.120073, -0.198093, 0.066059, -0.223196, -0.22518, 0.090514, 0.070953, 0.087601, 0.093251, 0.071814, 0.124119, 0.12106, 0.149339, 0.093017, 0.076295, 0.075565, 0.074499, 0.126632, 0.122274, 0.150161, 0.123127, 0.124101, 0.119938, 0.120559]"
O=C(COC(=O)C1(O)CCCC1)N1CCOC2CCCCC12,"[-0.517089, 0.461857, -0.067197, -0.24715, 0.526174, -0.518318, 0.243224, -0.581853, -0.214559, -0.113628, -0.11308, -0.189926, -0.200032, -0.065404, 0.044499, -0.314272, 0.162832, -0.185405, -0.117617, -0.11921, -0.17672, 0.06257, 0.10131, 0.11582, 0.380486, 0.093424, 0.095785, 0.067747, 0.067903, 0.065712, 0.064162, 0.082155, 0.098005, 0.075577, 0.092525, 0.079543, 0.05373, 0.028548, 0.074323, 0.089958, 0.071359, 0.069291, 0.06784, 0.070049, 0.077326, 0.084855, 0.072871]"
O=C1C(=O)C(C(C)C)=CC2=C1[C@]13C(=O)O[C@H]2C[C@H]1C(C)(C)CCC3,"[-0.381541, 0.35136, 0.326411, -0.377049, -0.014389, 0.095955, -0.36086, -0.365739, -0.134135, 0.048599, -0.123088, -0.017039, 0.566702, -0.491933, -0.313599, 0.169699, -0.23332, -0.044457, 0.203773, -0.382554, -0.390446, -0.188872, -0.119205, -0.16671, 0.064154, 0.114734, 0.105649, 0.109319, 0.10411, 0.107434, 0.112977, 0.122602, 0.08513, 0.106404, 0.106332, 0.069029, 0.109644, 0.107373, 0.109383, 0.107178, 0.112241, 0.111067, 0.072949, 0.082582, 0.073261, 0.070152, 0.092977, 0.085757]"
O=C1O[C@@H]2C3=C(C(=O)C4=C(C3=O)[C@@H](C)CO4)[C@@]13[C@H](C(C)(C)CCC3)C2,"[-0.490366, 0.564255, -0.309601, 0.19165, -0.092704, -0.067771, 0.383012, -0.371576, 0.133792, -0.19078, 0.415734, -0.434678, 0.057061, -0.365011, 0.029808, -0.202051, -0.020506, -0.042742, 0.203949, -0.388825, -0.386655, -0.189179, -0.117932, -0.16792, -0.236241, 0.083422, 0.074869, 0.110074, 0.116082, 0.112887, 0.086887, 0.086113, 0.068272, 0.110958, 0.10972, 0.109768, 0.111247, 0.111758, 0.106904, 0.082841, 0.074235, 0.069712, 0.073262, 0.092896, 0.085594, 0.10996, 0.107819]"
[S+](O)(Cc1n2c(nc1C)c(OCc1ccccc1)ccc2)C,"[0.739963, -0.534823, -0.289503, -0.038159, 0.020242, 0.194017, -0.462281, 0.2164, -0.387376, 0.182711, -0.1891, 0.021973, 0.064068, -0.153036, -0.091939, -0.101662, -0.091651, -0.137095, -0.232685, -0.112118, -0.062087, -0.489718, 0.466687, 0.179323, 0.187492, 0.147848, 0.136051, 0.125737, 0.083724, 0.082409, 0.109222, 0.106456, 0.105986, 0.107704, 0.108978, 0.137891, 0.136034, 0.11316, 0.193244, 0.20324, 0.202673]"
Nc1cc(=O)n(C2CC2)c2c1S(=O)(=O)CCC2,"[-0.618303, 0.38593, -0.460277, 0.510204, -0.580148, -0.15445, 0.098997, -0.263894, -0.223656, 0.248034, -0.36531, 1.129287, -0.62407, -0.623312, -0.30379, -0.098765, -0.209447, 0.328545, 0.354454, 0.158944, 0.075424, 0.118393, 0.127625, 0.122567, 0.135177, 0.146343, 0.162458, 0.094225, 0.103936, 0.113798, 0.11108]"
CCc1nn(C)cc1NC(C)c1ncc(-c2ccccc2)o1,"[-0.319454, -0.116346, 0.102187, -0.40649, 0.227463, -0.245206, -0.232302, 0.060722, -0.407495, 0.130906, -0.385204, 0.347461, -0.427049, -0.090777, 0.13829, 0.030784, -0.124773, -0.093584, -0.103002, -0.093954, -0.129695, -0.208842, 0.097885, 0.103902, 0.09754, 0.09009, 0.070659, 0.112335, 0.131259, 0.111091, 0.141964, 0.268538, 0.081695, 0.124984, 0.123099, 0.117989, 0.137353, 0.10628, 0.108686, 0.104294, 0.10731, 0.109406]"
Clc1n(Cc2ccccc2)c2c(cc(OC)cc2)c1CC(=O)NN,"[-0.046148, 0.10669, -0.101737, -0.059747, 0.078464, -0.137408, -0.085966, -0.105293, -0.091163, -0.154514, 0.094626, 0.006395, -0.264871, 0.248255, -0.222738, -0.132816, -0.239034, -0.148806, -0.09145, -0.260737, 0.535906, -0.576619, -0.281442, -0.516264, 0.094488, 0.097575, 0.094894, 0.103941, 0.105163, 0.104943, 0.106524, 0.130534, 0.093629, 0.107023, 0.094553, 0.116528, 0.112883, 0.123857, 0.137458, 0.271608, 0.278636, 0.272179]"
CCn1c(C2CCCN2C(=O)C(O)c2ccccc2)nc2ccccc12,"[-0.357746, 0.019075, -0.079784, 0.253745, 0.058726, -0.156826, -0.131528, -0.0183, -0.15876, 0.426404, -0.539318, 0.104147, -0.534679, 0.034203, -0.125922, -0.095733, -0.103318, -0.095941, -0.137958, -0.482967, 0.145422, -0.163118, -0.12186, -0.107011, -0.182592, 0.076088, 0.111076, 0.116438, 0.111924, 0.086617, 0.084654, 0.072911, 0.094296, 0.085192, 0.083194, 0.076462, 0.07356, 0.068856, 0.078228, 0.37646, 0.103925, 0.105291, 0.104119, 0.103879, 0.10792, 0.117971, 0.100256, 0.100326, 0.111995]"
O=C(NC1CC1)N1CCC2C(CC(Cn3cncn3)N2CC2CC2)C1,"[-0.617592, 0.631405, -0.468951, 0.1474, -0.272518, -0.258743, -0.27977, -0.010517, -0.207381, 0.091298, -0.025601, -0.215471, 0.095153, -0.119077, 0.150299, 0.080863, -0.436218, 0.142096, -0.346209, -0.246727, -0.04236, -0.017432, -0.23102, -0.24331, -0.043912, 0.320969, 0.072769, 0.114172, 0.121436, 0.122872, 0.119206, 0.059006, 0.075072, 0.086025, 0.08714, 0.034737, 0.064629, 0.097075, 0.085622, 0.050269, 0.101544, 0.100279, 0.128505, 0.119442, 0.073114, 0.049134, 0.075344, 0.108432, 0.107678, 0.110718, 0.107007, 0.064368, 0.087732]"
COc1ccc(C(C#N)N(C)C(C)C(O)c2ccccc2)cc1,"[-0.129843, -0.215959, 0.266196, -0.211277, -0.1175, 0.021946, 0.039503, 0.278605, -0.443275, -0.198652, -0.215853, 0.096673, -0.366962, 0.156249, -0.531051, 0.024941, -0.144699, -0.096394, -0.108873, -0.089671, -0.141146, -0.09331, -0.236149, 0.096375, 0.108737, 0.096779, 0.129353, 0.109426, 0.075857, 0.092885, 0.110307, 0.085146, 0.05431, 0.11278, 0.113488, 0.114084, 0.032834, 0.369809, 0.105105, 0.104114, 0.102038, 0.104704, 0.102679, 0.112266, 0.123423]"
CC(Nc1ccc(S(N)(=O)=O)c(C(F)(F)F)c1)C1CCCO1,"[-0.390628, 0.135136, -0.403468, 0.281134, -0.20279, -0.047347, -0.172048, 1.219331, -0.821659, -0.591264, -0.585638, -0.085161, 0.75957, -0.238801, -0.235504, -0.257501, -0.209869, 0.157021, -0.186948, -0.149269, 0.073999, -0.323711, 0.114322, 0.117366, 0.119257, 0.06018, 0.286086, 0.128147, 0.127659, 0.355465, 0.360723, 0.137439, 0.03571, 0.090277, 0.082061, 0.084275, 0.080797, 0.037214, 0.058436]"
NCC(c1ccccn1)N1CCc2sccc2C1,"[-0.681733, 0.022354, 0.004626, 0.215119, -0.172271, -0.037115, -0.157299, 0.094516, -0.380722, -0.240312, -0.024807, -0.175913, -0.010796, 0.025489, -0.198178, -0.172646, 0.004339, -0.056598, 0.278266, 0.285754, 0.067213, 0.064823, 0.045914, 0.117665, 0.112905, 0.116468, 0.084218, 0.069428, 0.071394, 0.100063, 0.087744, 0.147805, 0.130304, 0.086311, 0.075674]"
COc1ccc(Cc2c(Cl)nc3n(c2=O)CCS3)cc1,"[-0.132294, -0.221334, 0.256733, -0.217273, -0.127135, 0.066493, -0.165261, -0.167076, 0.278012, -0.065363, -0.467989, 0.313793, -0.142818, 0.477466, -0.544006, 0.010258, -0.151722, -0.027908, -0.124794, -0.242099, 0.108541, 0.094581, 0.094117, 0.125536, 0.110831, 0.098873, 0.105506, 0.099252, 0.099255, 0.118649, 0.120144, 0.103252, 0.115783]"
CCOc1ncnc2c1sc1nc3c(cc21)COC(C)(C)C3,"[-0.36437, 0.120789, -0.234237, 0.417375, -0.462937, 0.26725, -0.414425, 0.218208, -0.188093, 0.038958, 0.166408, -0.390229, 0.256648, -0.036947, -0.083568, -0.060539, 0.038627, -0.328278, 0.385219, -0.42029, -0.431272, -0.301849, 0.116888, 0.117366, 0.116544, 0.065057, 0.068618, 0.082861, 0.125655, 0.087067, 0.060943, 0.119818, 0.120909, 0.119514, 0.114316, 0.123902, 0.12991, 0.119847, 0.118338]"
O=C(OC)C1=CC(CO)=COc2c1c(=O)c1c(o2)cccc1O,"[-0.533161, 0.573288, -0.251102, -0.117817, -0.037038, -0.114856, -0.013522, 0.093124, -0.547868, 0.040162, -0.230457, 0.419843, -0.267071, 0.431666, -0.454333, -0.253065, 0.273941, -0.204855, -0.253421, -0.01612, -0.284859, 0.353812, -0.458151, 0.100021, 0.10832, 0.106271, 0.120086, 0.064535, 0.065938, 0.388324, 0.109423, 0.140721, 0.114884, 0.133016, 0.400322]"
COc1cc(OC)c(OC)c2c1CCNC2C#CC(=O)O,"[-0.130232, -0.197196, 0.219117, -0.371125, 0.180701, -0.182796, -0.130762, 0.062646, -0.225395, -0.129149, -0.080555, -0.059973, -0.175593, 0.021548, -0.454567, 0.154874, 0.041395, -0.267737, 0.734047, -0.549696, -0.549476, 0.108675, 0.098023, 0.097576, 0.122615, 0.099176, 0.099816, 0.109725, 0.099805, 0.077721, 0.086588, 0.082093, 0.088987, 0.072436, 0.064968, 0.256876, 0.101235, 0.423611]"
S=C(NCc1ccccc1)C(C#N)=Cc1cc(O)c(O)cc1,"[-0.473317, 0.278863, -0.279729, -0.021235, 0.068007, -0.14674, -0.089541, -0.099809, -0.091658, -0.144337, -0.0523, 0.279062, -0.437212, -0.055941, 0.079967, -0.274994, 0.221409, -0.470859, 0.225344, -0.472282, -0.236059, -0.130511, 0.287001, 0.088336, 0.084729, 0.112428, 0.103762, 0.106085, 0.108105, 0.113233, 0.124598, 0.136424, 0.400664, 0.40999, 0.134976, 0.113541]"
O=C(OC(C)C)C(O)Cn1c2ncnc(N)c2nc1,"[-0.509162, 0.545798, -0.321629, 0.304711, -0.401185, -0.407199, 0.099869, -0.523814, -0.09996, -0.048546, 0.256142, -0.475167, 0.275497, -0.508714, 0.440781, -0.630524, -0.056603, -0.40082, 0.122632, 0.041803, 0.116532, 0.122272, 0.119564, 0.120759, 0.12571, 0.120224, 0.088429, 0.359769, 0.110088, 0.112793, 0.080265, 0.348499, 0.346807, 0.124381]"
Cc1cnc(CNC(=O)[C@@]23CCO[C@@H]2CCNC3)cn1,"[-0.408974, 0.273259, 0.002473, -0.30954, 0.164541, -0.052532, -0.403016, 0.520442, -0.567971, -0.030245, -0.205001, 0.080699, -0.323602, 0.17041, -0.229727, 0.027524, -0.437296, -0.016483, -0.002625, -0.329731, 0.134185, 0.135115, 0.132225, 0.105349, 0.09635, 0.09373, 0.295601, 0.093227, 0.094189, 0.039402, 0.057387, 0.053961, 0.096631, 0.083151, 0.067121, 0.043692, 0.246698, 0.04361, 0.057236, 0.108536]"
CCn1cc(C(=O)NCCCC(N)=O)c2ccccc12,"[-0.358818, 0.017604, -0.009862, -0.057987, -0.210307, 0.540631, -0.539396, -0.43575, 0.027312, -0.136203, -0.264264, 0.641816, -0.706442, -0.630944, 0.007483, -0.12687, -0.124336, -0.101425, -0.192888, 0.102913, 0.114904, 0.113347, 0.118852, 0.086934, 0.082113, 0.123829, 0.288934, 0.070503, 0.074252, 0.081814, 0.079963, 0.113715, 0.111147, 0.306815, 0.353168, 0.113698, 0.102806, 0.104181, 0.116758]"
CC(=O)N1CCC(c2ccccc2)C2C1CCCCN2C,"[-0.466242, 0.561682, -0.611302, -0.19462, -0.018406, -0.169198, -0.050351, 0.089338, -0.153975, -0.090354, -0.120009, -0.08989, -0.153789, 0.042051, 0.081141, -0.188032, -0.120045, -0.147542, -0.016783, -0.195016, -0.229449, 0.140774, 0.143819, 0.148462, 0.092457, 0.068186, 0.087893, 0.084002, 0.072332, 0.101584, 0.099009, 0.101722, 0.100737, 0.103157, 0.030734, 0.054575, 0.080983, 0.071923, 0.063138, 0.06759, 0.069437, 0.067665, 0.052242, 0.070246, 0.078412, 0.09813, 0.091582]"
FC(F)(F)c1c2n(C)c(=O)oc2nc(-c2ccccc2)c1,"[-0.250562, 0.773439, -0.250334, -0.236152, -0.148242, 0.048218, -0.110329, -0.205112, 0.640946, -0.521253, -0.269941, 0.341264, -0.381554, 0.21679, 0.0254, -0.118964, -0.090076, -0.098946, -0.09374, -0.132116, -0.192894, 0.122124, 0.122406, 0.134548, 0.108207, 0.106233, 0.106691, 0.107808, 0.110035, 0.136108]"
O=S(=O)(CCn1nnc2ccccc12)n1nnc2ccccc12,"[-0.529063, 1.180493, -0.525551, -0.337555, -0.019818, 0.072783, -0.113521, -0.262042, 0.106951, -0.127067, -0.106353, -0.077058, -0.175743, 0.068318, -0.150112, -0.074874, -0.226848, 0.110241, -0.129745, -0.099748, -0.072413, -0.165978, 0.115019, 0.167419, 0.171974, 0.113413, 0.111683, 0.130617, 0.112356, 0.113584, 0.126976, 0.132654, 0.11134, 0.114854, 0.132814]"
CC(c1ccc(-n2cncn2)cc1)N(C)CC(F)(F)C(F)F,"[-0.388543, 0.119633, 0.052798, -0.107563, -0.15371, 0.144323, 0.113407, 0.100607, -0.422551, 0.150538, -0.322345, -0.16997, -0.128127, -0.166614, -0.232101, -0.187571, 0.424629, -0.213076, -0.220181, 0.30559, -0.192109, -0.198872, 0.125304, 0.114846, 0.119274, 0.039861, 0.11055, 0.123233, 0.129581, 0.124777, 0.119885, 0.113152, 0.085142, 0.107114, 0.100351, 0.109885, 0.116005, 0.052845]"
CN(C)c1nnnn1S(=O)(=O)c1ccccc1,"[-0.228065, -0.126199, -0.216014, 0.373967, -0.348455, -0.057391, -0.128534, -0.181982, 1.137401, -0.526171, -0.512471, -0.123604, -0.05902, -0.082471, -0.043824, -0.085932, -0.064954, 0.099358, 0.113627, 0.11957, 0.114834, 0.09751, 0.115629, 0.123637, 0.122529, 0.115878, 0.122004, 0.129141]"
CC(C)C(=O)N1c2ccccc2CCC1C(C)(C)C(=O)O,"[-0.34382, -0.005353, -0.345912, 0.49608, -0.53718, -0.223548, 0.130991, -0.178013, -0.096309, -0.109504, -0.144535, 0.033148, -0.150938, -0.171335, 0.078793, 0.036816, -0.373833, -0.377566, 0.629307, -0.520256, -0.537493, 0.105461, 0.114107, 0.114604, 0.06593, 0.108126, 0.106129, 0.106894, 0.116793, 0.106701, 0.104111, 0.111184, 0.083795, 0.091344, 0.091853, 0.087613, 0.075311, 0.130214, 0.110829, 0.122729, 0.119893, 0.123334, 0.108922, 0.404583]"
Cc1c(N)c(Br)cc(Br)c1N,"[-0.339444, -0.074801, 0.215776, -0.643114, -0.034731, -0.124866, -0.171982, -0.033242, -0.125511, 0.214201, -0.643325, 0.122998, 0.118384, 0.117582, 0.317816, 0.318065, 0.135234, 0.313077, 0.317882]"
NC1(C(=O)O)Cc2cc(Br)cnc2C1,"[-0.716878, 0.197066, 0.596254, -0.53967, -0.540854, -0.225211, 0.052086, -0.136384, 0.061188, -0.125019, 0.03187, -0.347488, 0.216534, -0.259623, 0.302595, 0.305821, 0.422873, 0.114547, 0.109709, 0.136085, 0.102408, 0.125987, 0.116103]"
C=CCN(Cc1cc(Br)ccc1F)S(=O)(=O)CC#N,"[-0.319235, -0.059804, -0.006846, -0.316886, -0.03552, -0.032024, -0.162575, 0.098149, -0.136493, -0.10361, -0.199859, 0.253733, -0.135738, 1.131858, -0.537914, -0.539177, -0.350407, 0.357148, -0.431858, 0.129705, 0.134463, 0.099216, 0.082219, 0.097804, 0.093442, 0.107216, 0.123978, 0.128304, 0.144744, 0.190457, 0.195512]"
CC(C)(C)OC(=O)N1CCCC(C(=O)CC#N)C1,"[-0.438589, 0.451395, -0.421652, -0.437537, -0.358557, 0.675272, -0.596766, -0.245837, -0.019087, -0.141642, -0.142582, -0.124602, 0.49499, -0.445703, -0.300667, 0.351568, -0.466816, -0.029664, 0.121947, 0.124866, 0.128797, 0.121403, 0.120714, 0.120631, 0.127964, 0.125281, 0.121431, 0.064551, 0.087185, 0.088013, 0.080153, 0.089526, 0.081441, 0.089323, 0.17516, 0.160191, 0.073017, 0.094883]"
O=C(N[C@H](C(=O)NC#N)CC(C)C)c1ccccc1,"[-0.553448, 0.533164, -0.434794, 0.04628, 0.53886, -0.482497, -0.411576, 0.46264, -0.516113, -0.210495, 0.126077, -0.367781, -0.359351, -0.042219, -0.11735, -0.092702, -0.083933, -0.089461, -0.106032, 0.31665, 0.083508, 0.336605, 0.093118, 0.090482, 0.048387, 0.109238, 0.10129, 0.106272, 0.104141, 0.105228, 0.103573, 0.111086, 0.111117, 0.109733, 0.112087, 0.118213]"
CC(C)n1c(-c2ccc3c(c2)CCN3)csc1=O,"[-0.389781, 0.236326, -0.391951, -0.176971, 0.150978, 0.009498, -0.114099, -0.220682, 0.18958, 0.015598, -0.171621, -0.175852, 0.031227, -0.414627, -0.314549, -0.02741, 0.427753, -0.51899, 0.119605, 0.117728, 0.108269, 0.062528, 0.120811, 0.11846, 0.108251, 0.106156, 0.118992, 0.115286, 0.092934, 0.092559, 0.055648, 0.061086, 0.289144, 0.168119]"
CCN1c2ccc(F)cc2C(=O)NC12CCNCC2,"[-0.35801, 0.031579, -0.220817, 0.186947, -0.191988, -0.187329, 0.259787, -0.172602, -0.211518, -0.136013, 0.55448, -0.582503, -0.493266, 0.367074, -0.262564, 0.021187, -0.44292, 0.029795, -0.279716, 0.113977, 0.112547, 0.112823, 0.073992, 0.065169, 0.118357, 0.13835, 0.145652, 0.310721, 0.093759, 0.103829, 0.060631, 0.069179, 0.238735, 0.067166, 0.064226, 0.101301, 0.097984]"
CC(C)Oc1c(Br)cncc1Br,"[-0.40784, 0.299659, -0.39963, -0.280747, 0.211199, -0.028046, -0.06733, 0.053464, -0.301314, 0.057854, -0.038456, -0.059832, 0.125675, 0.113938, 0.118535, 0.030426, 0.122977, 0.127781, 0.110217, 0.106636, 0.104835]"
NC1CCCCC1c1nc(-c2cncs2)no1,"[-0.730099, 0.196388, -0.173711, -0.117325, -0.125362, -0.138068, -0.121714, 0.403329, -0.481286, 0.31434, -0.090046, 0.029977, -0.307247, 0.013819, 0.104905, -0.272428, -0.089701, 0.280369, 0.294589, 0.022901, 0.077629, 0.078131, 0.069471, 0.069453, 0.071226, 0.075103, 0.080744, 0.084118, 0.105566, 0.128049, 0.146882]"
Cc1cccc(CC2(NC(=O)C3CC34CC4)CC2)c1,"[-0.375323, 0.167623, -0.180861, -0.083954, -0.169995, 0.125106, -0.250275, 0.28017, -0.475995, 0.575571, -0.603312, -0.189544, -0.259214, 0.150938, -0.258535, -0.240806, -0.280117, -0.278108, -0.219065, 0.118349, 0.117081, 0.11623, 0.10712, 0.099857, 0.101429, 0.095684, 0.099561, 0.311605, 0.096684, 0.126098, 0.121873, 0.11402, 0.112864, 0.117359, 0.114219, 0.119136, 0.126755, 0.128104, 0.115928, 0.10574]"
COc1cc(C2(C)CCNC2)cc(OC)c1OC,"[-0.13047, -0.19814, 0.180563, -0.30136, 0.093131, 0.142476, -0.379351, -0.208223, 0.012385, -0.442577, -0.035029, -0.306751, 0.179545, -0.200505, -0.129608, -0.007261, -0.212628, -0.144161, 0.100577, 0.096833, 0.089495, 0.122885, 0.107946, 0.107345, 0.109588, 0.079861, 0.08548, 0.068074, 0.049327, 0.236373, 0.056097, 0.069086, 0.125757, 0.097451, 0.085662, 0.101093, 0.095602, 0.096506, 0.106927]"
CN1CCC2(CC1)OC(=S)N(C(C)(C)C)C2=O,"[-0.230573, -0.184419, -0.018543, -0.221915, 0.18528, -0.22204, -0.01487, -0.257878, 0.416279, -0.452221, -0.249937, 0.395562, -0.418031, -0.418889, -0.416804, 0.46037, -0.439097, 0.077904, 0.099951, 0.099467, 0.080192, 0.053788, 0.110409, 0.109195, 0.110222, 0.108472, 0.078387, 0.053349, 0.131272, 0.122326, 0.114723, 0.123422, 0.114642, 0.127051, 0.126194, 0.121547, 0.125212]"
Nc1cnc2ncc(-c3ccccc3Br)cn12,"[-0.700367, 0.244474, -0.103834, -0.464033, 0.405903, -0.381738, 0.086895, -0.051473, 0.026598, -0.12402, -0.092858, -0.079401, -0.137125, 0.068559, -0.123124, 0.023775, -0.067489, 0.323444, 0.318352, 0.140256, 0.098037, 0.120026, 0.111835, 0.115581, 0.124774, 0.116953]"
NC1=Nc2nc3ccccc3n2C(c2cnn(Cc3ccccc3)c2)N1,"[-0.691764, 0.614172, -0.605955, 0.476051, -0.524335, 0.158193, -0.167283, -0.124105, -0.113342, -0.193228, 0.102634, -0.224492, 0.28824, -0.12179, -0.038016, -0.320197, 0.179863, -0.09389, 0.073215, -0.152694, -0.092608, -0.101784, -0.092707, -0.141079, -0.124093, -0.485365, 0.348803, 0.342033, 0.121592, 0.10179, 0.101934, 0.111949, 0.060091, 0.128348, 0.113791, 0.096302, 0.108187, 0.105836, 0.105658, 0.107762, 0.111376, 0.137772, 0.313137]"
Nc1c2c3c(c(Cl)ccc3[nH]c1=O)C(=O)c1ccccc1-2,"[-0.583496, 0.153107, -0.109769, -0.016998, -0.127898, 0.138662, -0.109532, -0.1581, -0.157211, 0.18074, -0.366818, 0.47741, -0.560467, 0.408792, -0.468286, -0.070563, -0.08715, -0.099536, -0.075152, -0.150462, 0.072576, 0.337075, 0.34001, 0.129959, 0.133391, 0.325841, 0.116645, 0.109096, 0.109606, 0.108529]"
CCc1cnc2c(c1N1CCC(C(N)=O)CC1)c(=O)n(C)c(=O)n2C,"[-0.318714, -0.109913, -0.032191, 0.081766, -0.39642, 0.323409, -0.269652, 0.18172, -0.195221, -0.031353, -0.164705, -0.101898, 0.614318, -0.71649, -0.58544, -0.167553, -0.02586, 0.501866, -0.498358, -0.1898, -0.202725, 0.570497, -0.561872, -0.145682, -0.205139, 0.104528, 0.099255, 0.104658, 0.079271, 0.081242, 0.092456, 0.062296, 0.073785, 0.086883, 0.081162, 0.082033, 0.345977, 0.335668, 0.086548, 0.083131, 0.073395, 0.062915, 0.114979, 0.124693, 0.11807, 0.112428, 0.127749, 0.112286]"
C#CCN(C(=O)c1cnc(C2CCCO2)s1)c1nccs1,"[-0.34857, 0.001234, 0.013125, -0.172191, 0.512629, -0.475764, -0.158284, 0.025561, -0.353122, 0.132135, 0.162122, -0.179743, -0.156068, 0.075384, -0.317225, 0.08973, 0.263213, -0.405146, 0.044579, -0.247559, 0.068991, 0.251081, 0.124127, 0.108329, 0.126376, 0.072425, 0.098618, 0.092225, 0.089595, 0.082628, 0.056825, 0.047783, 0.112917, 0.162038]"
CSc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(F)cc1,"[-0.344534, -0.052451, -0.013769, -0.314721, 0.138727, -0.360955, 0.694676, -0.549585, -0.529359, 0.048934, -0.231628, -0.058614, 0.386395, -0.471051, -0.056902, -0.072251, -0.232379, 0.320649, -0.164527, -0.230499, -0.060102, 0.14895, 0.13298, 0.117222, 0.153052, 0.167983, 0.146231, 0.392712, 0.123165, 0.124339, 0.127062, 0.110637, 0.147173, 0.145411, 0.117029]"
Cc1nn2c(S(=O)(=O)Nc3ccccc3)c(C(C)C)nc2s1,"[-0.3952, 0.242639, -0.254521, 0.1273, -0.224665, 1.1833, -0.574321, -0.559303, -0.534103, 0.267524, -0.208752, -0.073485, -0.137328, -0.067984, -0.203017, 0.193577, 0.072243, -0.351215, -0.351433, -0.425518, 0.201432, 0.030144, 0.151715, 0.160302, 0.152752, 0.337808, 0.119304, 0.105336, 0.102352, 0.104883, 0.108862, 0.059907, 0.109678, 0.106534, 0.108507, 0.109505, 0.096495, 0.108748]"
Cc1cc(CN2CC(C)OC(C(N)=O)C2)sc1Br,"[-0.357986, 0.114904, -0.245042, 0.026878, -0.061679, -0.168875, -0.109853, 0.231941, -0.418366, -0.326669, 0.061307, 0.568407, -0.698306, -0.574015, -0.102411, 0.024457, -0.078776, -0.066323, 0.117388, 0.119651, 0.126329, 0.137318, 0.091673, 0.08112, 0.076684, 0.081725, 0.04865, 0.112858, 0.124733, 0.118957, 0.076787, 0.343869, 0.348006, 0.093002, 0.081655]"
O=[N+]([O-])c1ccccc1CNC12OC3C4C5CC(C6C5C3C16)C24,"[-0.399218, 0.590892, -0.41849, -0.007723, -0.118895, -0.092262, -0.055243, -0.12145, 0.068357, -0.029204, -0.466224, 0.368698, -0.423313, 0.145056, -0.085665, -0.022586, -0.199323, -0.020991, -0.048283, -0.063319, -0.089305, -0.140794, -0.127392, 0.132079, 0.123506, 0.12062, 0.113228, 0.072203, 0.104487, 0.275487, 0.065437, 0.078372, 0.063329, 0.07957, 0.082689, 0.061295, 0.069004, 0.067429, 0.075727, 0.092999, 0.079217]"
O=C1NC(N)=N/C1=C1\c2c3c(n(C)c2C(=O)NCC1)cccc3,"[-0.527727, 0.517302, -0.5137, 0.574829, -0.678646, -0.549618, 0.003672, 0.07586, -0.071266, -0.022804, 0.104911, 0.02652, -0.228895, -0.034901, 0.518589, -0.577033, -0.417925, 0.023331, -0.202083, -0.192082, -0.095291, -0.132481, -0.106996, 0.355075, 0.345006, 0.35081, 0.129654, 0.119841, 0.107968, 0.318599, 0.066634, 0.087511, 0.0986, 0.103707, 0.113489, 0.102634, 0.101748, 0.105157]"
O=C1c2c(cccc2)C(=O)C(Nc2ccc(O)cc2)=C1OC,"[-0.444779, 0.329715, -0.033927, -0.059498, -0.078914, -0.089134, -0.068625, -0.095026, 0.37939, -0.433519, 0.042887, -0.31757, 0.183895, -0.161689, -0.256507, 0.318703, -0.516043, -0.218028, -0.116745, -0.001781, -0.178655, -0.133201, 0.112952, 0.113694, 0.11235, 0.117448, 0.30022, 0.122648, 0.126062, 0.408704, 0.134245, 0.118771, 0.087555, 0.10043, 0.093972]"
CC(SC(=S)N(C)Cc1cccs1)C(=O)O,"[-0.343116, -0.078297, -0.072767, 0.192659, -0.483908, 0.002653, -0.220472, -0.055949, -0.019177, -0.170032, -0.107715, -0.18541, 0.064977, 0.657418, -0.502706, -0.547328, 0.115164, 0.115078, 0.127642, 0.100819, 0.11425, 0.122321, 0.120886, 0.11106, 0.109115, 0.129872, 0.1281, 0.151202, 0.423658]"
O=C(O)CSc1nc(C(F)(F)F)cc(=O)n1-c1ccccc1,"[-0.54936, 0.718377, -0.544677, -0.300884, -0.011473, 0.319382, -0.415536, 0.09922, 0.738648, -0.240203, -0.238541, -0.242297, -0.30368, 0.550387, -0.5272, -0.191835, 0.168992, -0.151435, -0.076439, -0.085111, -0.076381, -0.154818, 0.431446, 0.162459, 0.162009, 0.165898, 0.128947, 0.113042, 0.10999, 0.11284, 0.128232]"
O=S(=O)(ON=C1CCc2ccccc21)c1ccc(Cl)cc1,"[-0.54992, 1.162062, -0.550003, -0.252477, -0.229051, 0.210579, -0.188948, -0.161111, 0.087263, -0.161379, -0.082092, -0.108968, -0.104961, -0.028856, -0.122528, -0.046499, -0.151577, 0.181096, -0.117968, -0.147717, -0.047165, 0.110247, 0.111107, 0.096018, 0.095725, 0.115469, 0.106178, 0.109766, 0.113728, 0.134431, 0.143425, 0.139957, 0.134168]"
[O-][n+]1c(N)ccc(NC(=N[C@H]2[C@H]3C[C@@H](C2)CC3)NC#N)c1,"[-0.553882, 0.296763, 0.282195, -0.679129, -0.212116, -0.172357, 0.211485, -0.4191, 0.501737, -0.489492, 0.153161, -0.024352, -0.2007, 0.032145, -0.226876, -0.158126, -0.162194, -0.412988, 0.440392, -0.525452, -0.178718, 0.3229, 0.337001, 0.145221, 0.128457, 0.304899, 0.034904, 0.069145, 0.086245, 0.084664, 0.055902, 0.087268, 0.077011, 0.070889, 0.069004, 0.073763, 0.067525, 0.334468, 0.148339]"
CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)C,"[-0.343688, -0.004644, 0.239818, -0.465815, 0.288846, 0.0117, -0.088001, -0.161403, 0.16468, -0.142705, -0.160849, -0.089267, -0.326745, -0.028087, 0.551407, -0.554035, -0.071385, -0.219594, -0.224368, 0.14486, 0.139695, 0.156232, 0.119922, 0.131585, 0.131849, 0.116303, 0.127593, 0.109727, 0.110552, 0.102143, 0.117723, 0.11595]"
CCN(CCO)c1nc2sc3c(c2c2ncnn12)CC(C)CC3,"[-0.357611, 0.024641, -0.167287, -0.068543, 0.105158, -0.560679, 0.407352, -0.457604, 0.165108, -0.001024, -0.017434, 0.030797, -0.161284, 0.297391, -0.455966, 0.163957, -0.295254, 0.008287, -0.179778, 0.083695, -0.368383, -0.155161, -0.147518, 0.108117, 0.1207, 0.106301, 0.060986, 0.081436, 0.085422, 0.091696, 0.044163, 0.068164, 0.339127, 0.125621, 0.088656, 0.088552, 0.049454, 0.105385, 0.104591, 0.102207, 0.07945, 0.079615, 0.086216, 0.091282]"
O=C1Nc2cc(NC(=O)C(F)(F)F)ccc2N2CCNCC12,"[-0.55139, 0.53075, -0.399862, 0.165581, -0.283662, 0.233589, -0.366377, 0.369736, -0.462574, 0.653205, -0.227049, -0.23285, -0.227084, -0.209465, -0.172664, 0.07701, -0.177372, -0.059611, -0.011845, -0.428733, -0.030271, -0.022779, 0.338642, 0.147112, 0.323852, 0.126436, 0.118334, 0.084503, 0.061836, 0.07307, 0.077632, 0.246209, 0.086863, 0.079156, 0.070071]"
O=C1O/C(C)=C\C(=O)[C@@H](O)[C@@H](O)C/C=C\c2c1c(O)cc(OC)c2,"[-0.50024, 0.610865, -0.28389, 0.391628, -0.440646, -0.374295, 0.471053, -0.484518, 0.068718, -0.567978, 0.228828, -0.563154, -0.219783, -0.05862, -0.173771, 0.174976, -0.305972, 0.366461, -0.481311, -0.380653, 0.313678, -0.1965, -0.132395, -0.305758, 0.146157, 0.150259, 0.149488, 0.149915, 0.066521, 0.36901, 0.045509, 0.380107, 0.09361, 0.090765, 0.099137, 0.110079, 0.385906, 0.152817, 0.101888, 0.10254, 0.113139, 0.136428]"
Nc1nc(Cl)cc2c1ccn2C1CCC(CO)O1,"[-0.658831, 0.44756, -0.521741, 0.318823, -0.164057, -0.361454, 0.182097, -0.156325, -0.23802, -0.047042, -0.100933, 0.298993, -0.213918, -0.183092, 0.167473, 0.049469, -0.552005, -0.339418, 0.342963, 0.343796, 0.143591, 0.132507, 0.116037, 0.0554, 0.109707, 0.098966, 0.08712, 0.098093, 0.033532, 0.053881, 0.077743, 0.379085]"
Clc1c(Cl)ccc(NC(=O)c2c(=S)[nH]c(=O)[nH]c2C)c1,"[-0.099783, 0.107028, 0.071785, -0.11282, -0.119953, -0.189949, 0.269523, -0.420538, 0.56843, -0.502553, -0.303654, 0.31563, -0.469153, -0.394538, 0.698763, -0.582676, -0.419184, 0.381884, -0.426228, -0.248223, 0.131718, 0.132944, 0.298672, 0.34058, 0.354357, 0.158851, 0.146481, 0.161598, 0.151009]"
CCN(CC(C)C(=O)O)c1sc2c(c1C(N)=O)CCC(C)C2,"[-0.362594, 0.035982, -0.146238, -0.051476, -0.099266, -0.343106, 0.660728, -0.558625, -0.556171, 0.102881, -0.036925, -0.048837, 0.022967, -0.26931, 0.646631, -0.712226, -0.572824, -0.142948, -0.155149, 0.091177, -0.366387, -0.17422, 0.117438, 0.104166, 0.113942, 0.05864, 0.075702, 0.076824, 0.091116, 0.095112, 0.119996, 0.117754, 0.117783, 0.418973, 0.346037, 0.347475, 0.082784, 0.076396, 0.074069, 0.075822, 0.049842, 0.102358, 0.10323, 0.10213, 0.081537, 0.086812]"
CC(=O)C1CCCN1C(=O)c1nonc1C(=O)O,"[-0.47428, 0.500006, -0.461614, -0.006969, -0.150428, -0.139617, -0.0056, -0.172804, 0.458034, -0.51688, 0.042934, -0.161899, 0.085861, -0.161266, 0.028293, 0.667277, -0.508858, -0.521125, 0.152182, 0.142176, 0.163301, 0.07899, 0.094239, 0.094301, 0.085619, 0.093356, 0.075436, 0.084667, 0.434669]"
O=C1O[C@]2(O)C(=O)C3=C[C@](C=C)(C)CC[C@]3(O)[C@@]13[C@@H]2C(C)(C)CCC3,"[-0.488235, 0.570528, -0.356653, 0.374925, -0.507547, 0.332639, -0.43316, -0.133622, -0.035599, 0.171591, -0.075528, -0.33105, -0.376042, -0.159513, -0.232141, 0.295087, -0.544802, -0.093631, -0.179092, 0.226873, -0.384763, -0.379668, -0.190618, -0.117614, -0.154845, 0.394324, 0.111869, 0.096485, 0.135318, 0.134914, 0.119087, 0.11738, 0.117074, 0.089141, 0.078705, 0.097699, 0.099935, 0.377312, 0.103235, 0.105218, 0.114423, 0.113642, 0.095591, 0.111611, 0.111463, 0.086052, 0.077493, 0.07776, 0.074471, 0.088299, 0.073979]"
COc1nc(N)nc(CCSc2ccccc2)n1,"[-0.128278, -0.221592, 0.612866, -0.625495, 0.64936, -0.663319, -0.587696, 0.500021, -0.212369, -0.119527, -0.147939, 0.069286, -0.136371, -0.087264, -0.106517, -0.086871, -0.135106, -0.584373, 0.111881, 0.105352, 0.105574, 0.363622, 0.356753, 0.113737, 0.111015, 0.103876, 0.096046, 0.112627, 0.107517, 0.105563, 0.107464, 0.110158]"
C=C1CC[C@H]2C[C@@H]1[C@]2(CO)C[C@H](O)/C=C(\C)C(=O)O,"[-0.455522, 0.151465, -0.174568, -0.142449, -0.025888, -0.211754, -0.06521, 0.050739, 0.071999, -0.58534, -0.237697, 0.257721, -0.542277, -0.17435, -0.0072, -0.352368, 0.653609, -0.586499, -0.556085, 0.13715, 0.134792, 0.087941, 0.08994, 0.07106, 0.079125, 0.053865, 0.09331, 0.092005, 0.077607, 0.03878, 0.058875, 0.335689, 0.107984, 0.09624, 0.045002, 0.40136, 0.122194, 0.129431, 0.11937, 0.129137, 0.430816]"
S(=O)(=O)(c1c(C)c(C)ccc1)C1C(=O)CCCCC1,"[1.06168, -0.5718, -0.565549, -0.170661, 0.116703, -0.392667, 0.107664, -0.371575, -0.134339, -0.098032, -0.098248, -0.264463, 0.50898, -0.458352, -0.251937, -0.103508, -0.132395, -0.118498, -0.124857, 0.125521, 0.122787, 0.137906, 0.121069, 0.121605, 0.118907, 0.110547, 0.11269, 0.122161, 0.12024, 0.105488, 0.114442, 0.082551, 0.073943, 0.069055, 0.071584, 0.067756, 0.081458, 0.085579, 0.096564]"
s1cc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)cc1,"[0.07383, -0.254385, 0.073463, 0.003519, -0.237979, 0.299859, -0.51205, 0.339475, -0.649898, -0.075905, -0.011138, -0.251577, -0.262842, 0.185941, -0.203662, 0.45678, -0.490724, -0.312955, 0.253387, -0.388894, -0.388788, -0.255329, -0.162036, -0.19138, 0.142842, 0.08945, 0.344116, 0.322977, 0.109192, 0.123313, 0.098289, 0.118386, 0.098951, 0.124427, 0.112876, 0.118911, 0.110876, 0.108733, 0.116235, 0.118057, 0.104607, 0.113341, 0.110535, 0.091915, 0.134641, 0.150618]"
CC(C)(C)Oc1cncc(S(N)(=O)=O)c1OC1CC1,"[-0.439875, 0.432307, -0.417108, -0.441702, -0.298377, 0.128975, 0.017411, -0.314629, 0.095939, -0.24437, 1.255309, -0.798071, -0.581277, -0.580131, 0.200856, -0.244958, 0.15585, -0.258058, -0.276316, 0.120741, 0.123635, 0.131983, 0.121034, 0.122175, 0.122978, 0.123629, 0.117269, 0.132513, 0.117593, 0.092489, 0.3557, 0.363128, 0.074633, 0.12565, 0.116148, 0.126371, 0.120556]"
COc1cc(C(C)N(C)C)c2c(c1)oc(=O)c1ccccc21,"[-0.129863, -0.209892, 0.297018, -0.312186, 0.084798, 0.116885, -0.387122, -0.162216, -0.229088, -0.219619, -0.146012, 0.26439, -0.35433, -0.263297, 0.585559, -0.557025, -0.131801, -0.075573, -0.110116, -0.05811, -0.13311, 0.093764, 0.104722, 0.112044, 0.107045, 0.108299, 0.057943, 0.110997, 0.11961, 0.117851, 0.098999, 0.079728, 0.104353, 0.082101, 0.099971, 0.097096, 0.163256, 0.118964, 0.120141, 0.118957, 0.114872]"
CCCN1C(=O)C2(CCCCC2)NC12CCN(S(C)(=O)=O)CC2,"[-0.320802, -0.106033, 0.002199, -0.244711, 0.449644, -0.532169, 0.160296, -0.183781, -0.126493, -0.121468, -0.122716, -0.179361, -0.542744, 0.346831, -0.251398, 0.007472, -0.337487, 1.219044, -0.530705, -0.608458, -0.598773, 0.001663, -0.244864, 0.099349, 0.097056, 0.103677, 0.081697, 0.074903, 0.072794, 0.066399, 0.081488, 0.082847, 0.065101, 0.07519, 0.066076, 0.061717, 0.077788, 0.064495, 0.084673, 0.079546, 0.256516, 0.108992, 0.098745, 0.091669, 0.06503, 0.183891, 0.18436, 0.193192, 0.075005, 0.055858, 0.107456, 0.109307]"
COc1c(C)cc(S(=O)(=O)NC2CCCC2)c(C)c1N,"[-0.131869, -0.232108, 0.082611, 0.075214, -0.357658, -0.188208, -0.159569, 1.184332, -0.59861, -0.585127, -0.581053, 0.19349, -0.194799, -0.11485, -0.114128, -0.174667, 0.060015, -0.370537, 0.142845, -0.64824, 0.106292, 0.092675, 0.09119, 0.124677, 0.118796, 0.118047, 0.107595, 0.315332, 0.054709, 0.083057, 0.080619, 0.063469, 0.065821, 0.063284, 0.063303, 0.079177, 0.075851, 0.126808, 0.129427, 0.122369, 0.319227, 0.311193]"
COc1ccc2c(c1)c1nc(N(C)C)nc3c1n2CCN3C,"[-0.130957, -0.220811, 0.235441, -0.226319, -0.165931, 0.115067, -0.039547, -0.222018, 0.171447, -0.49718, 0.45815, -0.111843, -0.213131, -0.216855, -0.516638, 0.302274, -0.081279, -0.121676, -0.043988, -0.051148, -0.123357, -0.215387, 0.107765, 0.092722, 0.092471, 0.117954, 0.123529, 0.136976, 0.088878, 0.102459, 0.102329, 0.102002, 0.091393, 0.102669, 0.093522, 0.078228, 0.094349, 0.073744, 0.104981, 0.114305, 0.095408]"
[P@@]1(O)(=NC2CCCC2)OC[C@@]([N+]([O-])=O)(C)CO1,"[1.306572, -0.656465, -0.881749, 0.269769, -0.167762, -0.118899, -0.116469, -0.190217, -0.426248, 0.030219, 0.102614, 0.561831, -0.368821, -0.368618, -0.399128, 0.02521, -0.408203, 0.448369, 0.024857, 0.079216, 0.066084, 0.056826, 0.059331, 0.059611, 0.063718, 0.065044, 0.082625, 0.097585, 0.088451, 0.146651, 0.140289, 0.14004, 0.09792, 0.089747]"
Clc1cc(N2CCN(c3[n+](C)cccc3)CC2)c(C)cc1,"[-0.131151, 0.159024, -0.270055, 0.129398, -0.182012, -0.058517, -0.049177, -0.168257, 0.282397, 0.033284, -0.237558, 0.048253, -0.136081, 0.02984, -0.196515, -0.064853, -0.048349, 0.071655, -0.368403, -0.117199, -0.177066, 0.113299, 0.085714, 0.082148, 0.097472, 0.101533, 0.146329, 0.145346, 0.137218, 0.138234, 0.147603, 0.133728, 0.138108, 0.089114, 0.09072, 0.101189, 0.087199, 0.11763, 0.118893, 0.128812, 0.121183, 0.129873]"
Nc1ccc(-c2c3c(=O)[nH][nH]c(=O)c3c3n2CCC3)cc1,"[-0.671739, 0.308907, -0.237526, -0.107821, -0.015977, 0.10991, -0.199208, 0.515816, -0.57766, -0.29661, -0.301096, 0.521914, -0.595048, -0.206918, 0.154958, -0.028475, -0.01894, -0.129792, -0.176181, -0.078207, -0.232676, 0.329851, 0.320709, 0.119273, 0.100378, 0.301615, 0.312742, 0.084788, 0.080915, 0.087268, 0.086948, 0.102372, 0.103935, 0.110034, 0.121541]"
Brc1cc(C[S+](O)c2nc(Cl)cc(N)n2)ccc1,"[-0.105655, 0.127518, -0.191937, 0.105537, -0.298931, 0.692499, -0.496642, 0.275711, -0.449638, 0.366016, -0.047009, -0.348164, 0.534797, -0.60925, -0.460705, -0.142642, -0.049689, -0.124109, 0.134104, 0.172325, 0.184935, 0.445789, 0.184106, 0.363429, 0.362137, 0.121432, 0.121035, 0.132999]"
O=S1(=O)CC2(N3CCOCC3)CCCCCCC12,"[-0.585291, 1.115645, -0.604371, -0.396694, 0.226912, -0.257407, -0.076549, 0.044755, -0.295973, 0.044718, -0.07934, -0.200511, -0.110621, -0.125837, -0.121572, -0.113208, -0.119635, -0.206098, 0.159347, 0.159821, 0.086301, 0.059243, 0.07595, 0.052582, 0.051315, 0.077976, 0.061977, 0.085935, 0.083901, 0.089297, 0.070421, 0.06663, 0.064799, 0.06841, 0.067287, 0.066787, 0.071133, 0.055725, 0.082759, 0.082487, 0.120995]"
Cn1c(Br)c(Br)c(=O)n(C)c1=O,"[-0.221491, -0.093899, 0.176914, -0.016751, -0.191489, -0.046257, 0.496843, -0.512142, -0.167021, -0.205444, 0.571725, -0.550599, 0.12118, 0.142519, 0.121095, 0.129976, 0.125047, 0.119791]"
Clc1cc(N2CN=C3SCC(=O)N3C2)ccc1,"[-0.140717, 0.178802, -0.269413, 0.213959, -0.224925, 0.135291, -0.450136, 0.292893, -0.042089, -0.286163, 0.563213, -0.51505, -0.217075, 0.097583, -0.224309, -0.044079, -0.204603, 0.135963, 0.067126, 0.086931, 0.160862, 0.16199, 0.100182, 0.070688, 0.116041, 0.10975, 0.127287]"
N#Cc1c(C(F)(F)F)c2cc3c(cc2oc1=O)OCO3,"[-0.404491, 0.287822, -0.115205, -0.067872, 0.761292, -0.232622, -0.23176, -0.224034, -0.03993, -0.221268, 0.155768, 0.222474, -0.302415, 0.279925, -0.221051, 0.571556, -0.498141, -0.215813, 0.214758, -0.230691, 0.148655, 0.18042, 0.091996, 0.090625]"
COCc1ncn(Cc2nc(-c3ccc(OC)c(C)c3C)oc2C)n1,"[-0.132142, -0.246964, -0.015836, 0.281635, -0.461058, 0.093505, 0.139434, -0.073294, 0.040908, -0.477116, 0.357417, -0.108182, -0.081245, -0.25165, 0.208933, -0.193021, -0.133006, -0.009262, -0.355221, 0.101681, -0.371312, -0.204126, 0.206473, -0.392307, -0.373399, 0.079938, 0.079744, 0.099396, 0.076684, 0.092589, 0.132657, 0.116429, 0.116607, 0.110345, 0.123012, 0.097627, 0.109244, 0.097523, 0.117991, 0.118003, 0.116045, 0.114948, 0.122111, 0.121507, 0.131783, 0.134228, 0.140745]"
C=CCN1C(=O)[C@@H](C)NC12CCN(C(=O)CC(C)C)CC2,"[-0.30784, -0.054152, -0.000982, -0.255887, 0.468444, -0.548584, 0.095707, -0.36969, -0.514806, 0.344902, -0.249194, -0.002389, -0.18583, 0.513216, -0.570151, -0.299477, 0.145884, -0.369431, -0.36522, -0.009477, -0.249368, 0.139426, 0.130396, 0.08762, 0.072961, 0.094105, 0.077523, 0.11655, 0.112132, 0.114744, 0.267421, 0.100702, 0.110208, 0.084211, 0.068771, 0.105856, 0.111174, 0.049688, 0.099745, 0.10326, 0.101485, 0.105031, 0.101989, 0.098234, 0.051113, 0.081166, 0.097557, 0.101254]"
NS(=O)(=O)c1ccc(Cl)cc1Sc1ccccc1C(=O)O,"[-0.822318, 1.244404, -0.598473, -0.588375, -0.160045, -0.036784, -0.159263, 0.186469, -0.109495, -0.206254, 0.094612, -0.042752, 0.056887, -0.127339, -0.057474, -0.097804, -0.074331, -0.106332, 0.646506, -0.534457, -0.535865, 0.347536, 0.369275, 0.133473, 0.13725, 0.136784, 0.122244, 0.117125, 0.11668, 0.12239, 0.425726]"
O=C(O)C(c1ccccc1Br)C1CCOC1,"[-0.548129, 0.65804, -0.544185, -0.181451, 0.050878, -0.129077, -0.093901, -0.081126, -0.134652, 0.05767, -0.096283, -0.005981, -0.193943, 0.077343, -0.310844, 0.038629, 0.423482, 0.114568, 0.113294, 0.109292, 0.113483, 0.121283, 0.058369, 0.097944, 0.084214, 0.050119, 0.04418, 0.059994, 0.04679]"
CCn1ncc(NC(=O)Cn2ncc(N3CCN(C)CC3)cc2=O)n1,"[-0.348903, -0.015841, 0.272, -0.287184, -0.164459, 0.290938, -0.428386, 0.583558, -0.537553, -0.19958, 0.054492, -0.199916, -0.074617, 0.203166, -0.132321, -0.053056, -0.059275, -0.173451, -0.230531, -0.056706, -0.053744, -0.375467, 0.474392, -0.570528, -0.377355, 0.114564, 0.116663, 0.122287, 0.098837, 0.09904, 0.151374, 0.342145, 0.130545, 0.129616, 0.111639, 0.08182, 0.070367, 0.085155, 0.067652, 0.100794, 0.071813, 0.101489, 0.081455, 0.063071, 0.093319, 0.080861, 0.145824]"
CCCN(CCC)C(=O)c1c(Cl)cccc1S(C)(=O)=O,"[-0.317612, -0.105876, -0.027667, -0.188252, -0.011729, -0.105508, -0.320939, 0.445006, -0.538264, -0.086882, 0.127531, -0.074348, -0.131535, -0.057266, -0.08807, -0.099127, 1.152891, -0.527763, -0.609454, -0.590967, 0.105949, 0.101744, 0.100728, 0.075419, 0.062207, 0.071896, 0.073304, 0.078863, 0.077617, 0.078796, 0.067998, 0.103589, 0.096992, 0.104359, 0.133731, 0.123503, 0.130095, 0.187306, 0.201318, 0.180416]"
CCOc1nc(NC(CO)c2ccco2)ncc1Br,"[-0.365104, 0.123194, -0.23579, 0.42487, -0.546704, 0.544036, -0.422827, 0.050906, 0.065101, -0.535222, 0.142799, -0.234121, -0.197579, 0.017266, -0.162469, -0.452707, 0.116705, -0.1394, -0.097086, 0.117687, 0.11795, 0.116623, 0.066464, 0.068359, 0.303999, 0.090045, 0.05466, 0.085436, 0.362508, 0.154507, 0.142925, 0.11548, 0.107489]"
s1c(C2NN(Cc3ccccc3)C3C(=O)NC(=O)C23)ccc1,"[0.051733, -0.03098, 0.113002, -0.386767, -0.075688, -0.111284, 0.082833, -0.131918, -0.097696, -0.105273, -0.091081, -0.139459, -0.048683, 0.556772, -0.510816, -0.474642, 0.580423, -0.520715, -0.191238, -0.168269, -0.103802, -0.194752, 0.07853, 0.244538, 0.093386, 0.053339, 0.110406, 0.105877, 0.104376, 0.101131, 0.097395, 0.117195, 0.362854, 0.126647, 0.129779, 0.12219, 0.150659]"
O=C1C=C2C(C)(C34OC3CC3(C)C(O)(C)CCC3C4CC2)CC1,"[-0.523303, 0.501749, -0.33676, 0.168182, 0.072221, -0.374012, 0.150469, -0.316455, 0.089029, -0.211362, 0.08784, -0.372523, 0.345871, -0.580046, -0.443571, -0.22448, -0.151216, -0.04604, -0.063999, -0.154102, -0.174298, -0.163007, -0.250987, 0.128862, 0.116801, 0.11479, 0.113356, 0.060647, 0.094964, 0.090033, 0.111987, 0.106719, 0.102636, 0.377145, 0.118589, 0.118769, 0.121509, 0.082223, 0.084157, 0.074758, 0.071407, 0.053982, 0.078284, 0.087631, 0.077157, 0.102215, 0.095296, 0.07949, 0.085105, 0.112685, 0.109603]"
Cn1ccc(C(O)CN2CCN(CCN)CC2)c1,"[-0.230755, 0.109743, -0.119425, -0.253834, -0.058215, 0.227234, -0.580902, -0.107129, -0.214475, -0.046291, -0.048542, -0.219791, -0.059094, 0.05627, -0.693782, -0.049744, -0.05095, -0.174278, 0.105479, 0.113411, 0.123304, 0.114956, 0.132037, 0.061287, 0.365516, 0.045952, 0.071506, 0.052205, 0.05917, 0.060865, 0.079289, 0.073259, 0.045781, 0.028431, 0.057933, 0.278102, 0.278365, 0.057025, 0.051978, 0.062063, 0.080091, 0.115953]"
O=C(Nc1ccccc1)c1c2n(c3c([nH]2)cccc3)ccc1=O,"[-0.566982, 0.561329, -0.411501, 0.246969, -0.20333, -0.085376, -0.133671, -0.082532, -0.197103, -0.367068, 0.330739, -0.03859, 0.075312, 0.159254, -0.337352, -0.181706, -0.093599, -0.106892, -0.167955, 0.045558, -0.282244, 0.432313, -0.547169, 0.292875, 0.122615, 0.103323, 0.101104, 0.100375, 0.122964, 0.341531, 0.136429, 0.111928, 0.113566, 0.131485, 0.123895, 0.149504]"
FCCN1CCC2(CC1)CC(NCC1CCOC1)c1ccccc1O2,"[-0.219507, 0.10729, -0.085795, -0.226065, -0.014451, -0.229069, 0.311966, -0.25205, -0.019551, -0.279152, 0.141924, -0.447549, -0.022162, -0.006123, -0.191609, 0.074115, -0.316527, 0.035859, -0.091562, -0.114012, -0.139844, -0.088725, -0.216884, 0.233226, -0.294796, 0.051024, 0.058177, 0.079369, 0.066581, 0.046329, 0.060616, 0.099964, 0.099616, 0.094717, 0.103751, 0.061261, 0.07716, 0.103455, 0.100127, 0.053695, 0.233792, 0.039587, 0.064645, 0.057907, 0.083613, 0.080277, 0.036943, 0.057829, 0.047718, 0.061309, 0.100219, 0.100182, 0.1045, 0.126693]"
O=c1[nH]cnc2c(CN[C@@H](CO)CCP(=O)(O)O)c[nH]c12,"[-0.619372, 0.497323, -0.367392, 0.250977, -0.444863, 0.123878, -0.087316, 0.014909, -0.452841, 0.103752, 0.071323, -0.563687, -0.12406, -0.433531, 1.402929, -0.858566, -0.699149, -0.70302, -0.013675, -0.209931, -0.068967, 0.350801, 0.100761, 0.060595, 0.071367, 0.244562, 0.04185, 0.072133, 0.048863, 0.355506, 0.084753, 0.08365, 0.146207, 0.144339, 0.457526, 0.457622, 0.131074, 0.329667]"
CCN(C(=O)CS(=O)(=O)c1c(C)c(C)c(C)c(C)c1C)C1CC1,"[-0.351552, 0.030632, -0.203889, 0.545669, -0.532058, -0.445209, 1.119833, -0.576803, -0.578521, -0.256866, 0.110169, -0.371531, 0.031367, -0.36096, 0.068483, -0.37167, 0.032293, -0.359763, 0.111882, -0.377198, 0.107608, -0.263708, -0.243561, 0.113985, 0.115333, 0.110399, 0.071451, 0.059026, 0.154495, 0.155836, 0.136218, 0.11135, 0.115856, 0.117394, 0.12028, 0.116895, 0.122713, 0.12233, 0.121433, 0.119969, 0.115823, 0.117054, 0.113761, 0.116552, 0.138028, 0.064511, 0.113015, 0.118872, 0.119773, 0.132997]"
O=C(O)C1(C2NCCc3cc(F)cc(F)c32)CCC1,"[-0.550095, 0.650234, -0.537009, -0.031659, 0.119044, -0.458782, 0.024946, -0.209808, 0.13834, -0.321281, 0.339175, -0.1601, -0.376781, 0.290485, -0.147566, -0.142134, -0.174952, -0.128628, -0.173446, 0.417687, 0.047163, 0.232982, 0.075096, 0.057936, 0.099881, 0.093104, 0.146084, 0.174562, 0.082911, 0.093203, 0.078603, 0.079819, 0.081611, 0.089378]"
O=C(NC(C1CC1)C1CC1)c1cncc(Br)c1,"[-0.558006, 0.528106, -0.443877, 0.146224, -0.052412, -0.234746, -0.241967, -0.051487, -0.237337, -0.239156, -0.058264, 0.080742, -0.300588, 0.050646, 0.069437, -0.107439, -0.1141, 0.295196, 0.070805, 0.085608, 0.113148, 0.112827, 0.109796, 0.110179, 0.085865, 0.107767, 0.111583, 0.110093, 0.111628, 0.101054, 0.106337, 0.132339]"
N#Cc1c(N)nc2c(c1-c1ccc(C3CCCCO3)s1)COCC2,"[-0.457489, 0.291039, -0.172744, 0.440833, -0.658426, -0.472039, 0.273969, -0.114658, 0.079954, -0.020379, -0.147644, -0.165498, -0.019615, 0.17355, -0.202479, -0.113563, -0.171375, 0.062858, -0.299006, 0.031024, 0.043172, -0.287023, 0.064785, -0.245592, 0.351004, 0.349475, 0.133106, 0.132093, 0.045385, 0.086272, 0.089807, 0.07523, 0.066881, 0.080708, 0.079386, 0.044787, 0.067073, 0.051638, 0.079623, 0.074935, 0.05201, 0.113203, 0.113729]"
COCC(C)NC(=O)C1CC(C)Nc2ccccc21,"[-0.130561, -0.248345, -0.005324, 0.189674, -0.388063, -0.458805, 0.541511, -0.565563, -0.117999, -0.197247, 0.216685, -0.390477, -0.430036, 0.19883, -0.226432, -0.088434, -0.154981, -0.131633, -0.0245, 0.098752, 0.079327, 0.075717, 0.052456, 0.05808, 0.067888, 0.116562, 0.121818, 0.110546, 0.301246, 0.078018, 0.097036, 0.092376, 0.024092, 0.114612, 0.11581, 0.110236, 0.285713, 0.114218, 0.101775, 0.099426, 0.095995]"
ClN(Cl)C(CS(=O)(=O)NC(=O)C)(C)C,"[-0.053221, -0.066096, -0.049971, 0.322028, -0.39629, 1.25555, -0.565269, -0.570198, -0.614801, 0.672692, -0.556995, -0.488786, -0.425112, -0.423328, 0.174977, 0.156526, 0.352316, 0.155797, 0.154279, 0.157187, 0.12697, 0.143742, 0.134181, 0.133462, 0.125133, 0.145225]"
O=c1n2n(c(O)c1C(=O)C)-c1c(cccc1)C2(C)C,"[-0.4994, 0.496847, -0.203687, -0.125635, 0.404769, -0.427868, -0.396354, 0.575758, -0.494698, -0.474239, 0.12283, -0.034694, -0.105408, -0.109617, -0.074349, -0.188554, 0.297098, -0.41632, -0.410529, 0.406836, 0.144899, 0.138948, 0.146189, 0.119619, 0.111023, 0.110157, 0.118383, 0.12601, 0.135922, 0.130346, 0.123048, 0.1218, 0.130869]"
N#CCn1nnc(CN)c1COc1ccc(Cl)cc1Cl,"[-0.409783, 0.29522, -0.082033, 0.094476, -0.150087, -0.253847, 0.066055, 0.031691, -0.668321, -0.007396, 0.013117, -0.256416, 0.172654, -0.155926, -0.137687, 0.161345, -0.122162, -0.210086, 0.050651, -0.060483, 0.168137, 0.122294, 0.08532, 0.07892, 0.287508, 0.282489, 0.065758, 0.111324, 0.143516, 0.133732, 0.15002]"
CC(C)(C)OC(=O)N1C(C(=O)O)CSC1c1ccccc1,"[-0.431463, 0.455573, -0.437103, -0.419011, -0.344648, 0.687268, -0.5802, -0.276739, 0.010848, 0.636708, -0.551955, -0.517366, -0.170099, -0.133173, 0.087011, 0.05133, -0.134057, -0.083418, -0.109409, -0.086175, -0.133434, 0.125838, 0.128018, 0.121062, 0.127469, 0.124749, 0.123539, 0.116624, 0.121047, 0.120223, 0.116307, 0.42972, 0.115364, 0.128396, 0.065612, 0.108194, 0.098254, 0.101859, 0.101581, 0.105658]"
COc1cc(C)c(C2=CCCNCC2)cc1C(C)C,"[-0.138581, -0.183471, 0.20858, -0.310753, 0.128417, -0.364499, -0.025038, 0.065526, -0.170646, -0.131991, 0.024221, -0.441717, 0.02464, -0.17907, -0.193408, -0.036887, 0.113618, -0.364871, -0.365149, 0.095385, 0.095149, 0.106167, 0.114092, 0.116982, 0.116685, 0.110174, 0.090089, 0.075588, 0.07702, 0.032892, 0.057908, 0.242973, 0.037912, 0.062318, 0.080728, 0.082531, 0.095609, 0.050946, 0.10341, 0.097783, 0.098674, 0.103836, 0.098166, 0.098062]"
C#CCNc1c(C(C)=O)nnn1-c1ccc(OC)cc1,"[-0.372026, 0.00137, 0.047531, -0.357814, 0.244326, -0.135886, 0.513825, -0.458929, -0.505436, -0.212056, -0.143978, 0.003068, 0.104062, -0.132959, -0.195927, 0.269851, -0.207791, -0.132226, -0.225483, -0.121602, 0.251014, 0.117408, 0.099069, 0.279137, 0.14491, 0.146358, 0.140491, 0.125926, 0.136658, 0.100099, 0.098415, 0.113122, 0.128645, 0.136827]"
CCC(C#N)S(=O)(=O)N(C)C(C)C1Cc2ccccc2O1,"[-0.325465, -0.089036, -0.169824, 0.315562, -0.418268, 1.099115, -0.552238, -0.564788, -0.294666, -0.214457, 0.110034, -0.38648, 0.166781, -0.222697, -0.008055, -0.131041, -0.143212, -0.084654, -0.227643, 0.219321, -0.268454, 0.109425, 0.111313, 0.120156, 0.09678, 0.088302, 0.151457, 0.128024, 0.106757, 0.105727, 0.074199, 0.128773, 0.125663, 0.117936, 0.056419, 0.107583, 0.108905, 0.113844, 0.102675, 0.104297, 0.131933]"
S1CN(C(=O)CCCCCC)[C@H](C(=O)N2CCCC2)C1,"[-0.130831, -0.035765, -0.20353, 0.53412, -0.536665, -0.266267, -0.105398, -0.13205, -0.12631, -0.077459, -0.32987, 0.011163, 0.426843, -0.526441, -0.169812, -0.014361, -0.143979, -0.135152, -0.019856, -0.175359, 0.110064, 0.089353, 0.104809, 0.114505, 0.076723, 0.075123, 0.066044, 0.066743, 0.067191, 0.068121, 0.060107, 0.060234, 0.097374, 0.093253, 0.097329, 0.077132, 0.08267, 0.064459, 0.084977, 0.079276, 0.07827, 0.083969, 0.063244, 0.069881, 0.114033, 0.112097]"
O=C1c2c(cccc2)C(=O)C1c1nccc2c1cccc2,"[-0.443601, 0.442006, -0.051042, -0.047799, -0.078691, -0.069085, -0.066767, -0.075496, 0.443672, -0.441212, -0.289667, 0.239097, -0.368623, 0.077129, -0.195856, 0.107194, -0.024237, -0.11529, -0.091512, -0.078702, -0.146184, 0.12256, 0.116048, 0.115821, 0.122859, 0.140802, 0.088621, 0.124587, 0.106197, 0.110962, 0.110752, 0.115457]"
COc1ccc2c(c1)oc1c(-c3ccncc3)c(C#N)c(N)c(C#N)c21,"[-0.133545, -0.19804, 0.293217, -0.253706, -0.053634, -0.083145, 0.252508, -0.325518, -0.1925, 0.124221, -0.006255, 0.111418, -0.177716, 0.107311, -0.344665, 0.101647, -0.177193, -0.125684, 0.285431, -0.445436, 0.27802, -0.626407, -0.112353, 0.296415, -0.446502, -0.004315, 0.101973, 0.112935, 0.101379, 0.126022, 0.116633, 0.167089, 0.130733, 0.087711, 0.091793, 0.127657, 0.351448, 0.341053]"
O=C(OCC)C(=O)Nc1c(=O)c(NC)cccc1,"[-0.494063, 0.485716, -0.256314, 0.119682, -0.361721, 0.43439, -0.486325, -0.382873, 0.113033, 0.329565, -0.474577, 0.132887, -0.30734, -0.17028, -0.21722, -0.065982, -0.124358, -0.131912, 0.072262, 0.070511, 0.117136, 0.11872, 0.118159, 0.314698, 0.286843, 0.113551, 0.101301, 0.090562, 0.113181, 0.102744, 0.104841, 0.133182]"
CCCCCn1c(=NC(C)=O)c(C#N)cc2c(=O)n3ccccc3nc12,"[-0.330249, -0.076104, -0.120116, -0.155289, -0.023626, -0.092077, 0.347073, -0.50995, 0.66317, -0.478774, -0.547956, -0.089587, 0.289724, -0.43445, -0.014945, -0.227987, 0.484678, -0.51035, -0.103523, 0.05393, -0.162883, -0.010023, -0.198446, 0.373341, -0.496811, 0.351623, 0.098011, 0.097104, 0.095991, 0.066082, 0.062786, 0.070694, 0.07209, 0.077324, 0.078753, 0.085887, 0.089301, 0.149493, 0.14315, 0.150306, 0.140908, 0.128282, 0.139622, 0.127764, 0.14606]"
COc1ccc2[nH]c(-c3ccc(OC)c(F)c3)c(Cl)c(=O)c2c1,"[-0.137262, -0.209405, 0.246543, -0.20133, -0.166397, 0.185637, -0.309039, 0.175777, 0.016644, -0.114874, -0.210236, 0.150187, -0.190705, -0.129373, 0.198778, -0.137909, -0.248231, -0.110128, -0.094989, 0.364148, -0.512748, -0.084406, -0.207863, 0.11226, 0.096502, 0.096487, 0.1244, 0.125173, 0.313395, 0.119135, 0.131765, 0.10067, 0.114197, 0.100169, 0.151231, 0.141794]"
Clc1ccc2scnc2c1NCc1cnccn1,"[-0.079715, 0.02939, -0.140659, -0.154238, -0.004159, 0.017315, 0.040777, -0.329995, 0.080934, 0.121323, -0.339658, -0.053903, 0.183717, 0.004442, -0.285681, 0.024386, 0.058443, -0.344498, 0.127941, 0.130157, 0.143225, 0.279994, 0.111097, 0.087551, 0.099681, 0.096523, 0.095607]"
CC(c1ccccc1)n1c(C(=O)N2CCOCC2)cc2ccsc12,"[-0.384148, 0.127352, 0.037843, -0.137353, -0.094351, -0.103958, -0.092807, -0.132582, -0.047297, -0.005247, 0.443542, -0.547303, -0.145757, -0.080311, 0.033448, -0.297268, 0.034143, -0.069972, -0.260524, 0.001113, -0.146654, -0.203911, 0.022737, 0.031624, 0.127408, 0.112438, 0.124342, 0.081836, 0.101332, 0.102353, 0.103418, 0.105455, 0.11019, 0.081889, 0.08796, 0.082616, 0.054378, 0.058914, 0.081776, 0.082348, 0.100854, 0.136072, 0.13281, 0.149251]"
N#CC1(c2ccc(Cl)cc2Cl)CCNCC1,"[-0.458291, 0.260037, 0.105357, -0.017452, -0.100433, -0.163446, 0.17284, -0.122155, -0.217658, 0.123177, -0.075157, -0.197111, 0.032335, -0.451417, 0.015724, -0.211656, 0.118421, 0.136311, 0.149446, 0.10544, 0.105994, 0.045615, 0.059571, 0.250143, 0.080942, 0.06231, 0.098761, 0.09235]"
Cc1ccc(N)c(S(=O)(=O)NCC(C)O)c1C,"[-0.36381, 0.05847, -0.109151, -0.235705, 0.330271, -0.653074, -0.327239, 1.188886, -0.604676, -0.569455, -0.553502, -0.042525, 0.282627, -0.395163, -0.578269, 0.13389, -0.383684, 0.116711, 0.114043, 0.111835, 0.110579, 0.125544, 0.326186, 0.325531, 0.311702, 0.061421, 0.092687, 0.023842, 0.122534, 0.119137, 0.117002, 0.371795, 0.113868, 0.122409, 0.135284]"
O=C(O)c1sc2c(c1Br)OCCC2,"[-0.521828, 0.655159, -0.532476, -0.225872, 0.063861, -0.059257, 0.143117, 0.019242, -0.029265, -0.233544, 0.063723, -0.166735, -0.133297, 0.403522, 0.085359, 0.071496, 0.094725, 0.103324, 0.095774, 0.102971]"
C#CCN(CC(O)COc1cccc2ccccc12)C(C)C,"[-0.397554, 0.027553, -0.006644, -0.209923, -0.099303, 0.203693, -0.566753, -0.022696, -0.236668, 0.226382, -0.25855, -0.069188, -0.189273, 0.083692, -0.145666, -0.097408, -0.104238, -0.125932, -0.034338, 0.202421, -0.387324, -0.384164, 0.245087, 0.083907, 0.097442, 0.06754, 0.085238, 0.040492, 0.373525, 0.076592, 0.069155, 0.122726, 0.106759, 0.10797, 0.108992, 0.103768, 0.105661, 0.10568, 0.021019, 0.112886, 0.105251, 0.115395, 0.115725, 0.1165, 0.10457]"
Cc1noc(C)c1-c1nc(C)c(C(C)C)c(Cl)n1,"[-0.385915, 0.27035, -0.305916, -0.086144, 0.318778, -0.416447, -0.260735, 0.417909, -0.436055, 0.326935, -0.401737, -0.132721, 0.113884, -0.361099, -0.366334, 0.277299, -0.109009, -0.418713, 0.137437, 0.134828, 0.137965, 0.145235, 0.148879, 0.143458, 0.139048, 0.133635, 0.128368, 0.051337, 0.11215, 0.10826, 0.103944, 0.107844, 0.106779, 0.116506]"
CC(C)(CN1CCNCC1)c1ccc(Br)s1,"[-0.373614, 0.186509, -0.388432, -0.085805, -0.196747, -0.053548, -0.004648, -0.434535, -0.003682, -0.050687, 0.005887, -0.163163, -0.164273, 0.000894, -0.071514, 0.032728, 0.110188, 0.118976, 0.106836, 0.111294, 0.117984, 0.115579, 0.050784, 0.075346, 0.071807, 0.048656, 0.038151, 0.069481, 0.244046, 0.070887, 0.038396, 0.042526, 0.065805, 0.128771, 0.13912]"
COCc1oc(-c2cc(C)ccc2F)cc1CC#N,"[-0.142376, -0.238364, -0.00527, 0.140216, -0.185237, 0.198457, -0.093848, -0.164273, 0.143139, -0.374528, -0.135702, -0.227223, 0.255868, -0.152742, -0.300113, -0.014724, -0.166278, 0.337628, -0.480981, 0.084957, 0.082465, 0.103112, 0.084744, 0.077532, 0.116772, 0.119651, 0.119663, 0.117665, 0.113993, 0.141065, 0.161682, 0.14437, 0.138681]"
CCOC(=O)c1sc(=N)n(-c2ccc(OC)cc2)c1C,"[-0.361979, 0.121592, -0.279434, 0.583282, -0.56163, -0.288805, -0.033114, 0.368904, -0.703603, -0.157382, 0.152214, -0.129485, -0.201967, 0.268045, -0.21279, -0.131537, -0.231782, -0.124923, 0.28239, -0.396027, 0.113037, 0.11383, 0.114491, 0.065811, 0.065048, 0.334651, 0.127111, 0.132893, 0.111893, 0.098123, 0.096432, 0.122004, 0.130576, 0.14414, 0.142948, 0.125044]"
NCC1(c2ccc(Br)o2)CCOCC1,"[-0.668129, 0.020713, 0.076567, 0.18197, -0.237479, -0.237248, 0.186795, -0.085654, -0.188612, -0.213751, 0.080981, -0.304708, 0.070459, -0.212769, 0.274337, 0.282875, 0.065025, 0.045905, 0.150374, 0.159639, 0.084991, 0.09272, 0.03871, 0.065989, 0.055119, 0.042578, 0.080113, 0.092489]"
COc1ccc(Cn2ncc(I)c2N)cc1C,"[-0.13112, -0.198245, 0.194767, -0.233575, -0.132473, 0.04884, -0.072132, 0.062781, -0.336121, -0.020707, -0.213685, -0.063617, 0.285277, -0.651596, -0.197049, 0.060427, -0.356629, 0.096079, 0.108923, 0.095473, 0.118447, 0.09798, 0.10716, 0.093668, 0.129919, 0.327067, 0.315753, 0.113178, 0.114916, 0.118738, 0.117557]"
C#CC1CN(Cc2ccccc2)CC(C#C)N1Cc1ccccc1,"[-0.374057, 0.006809, 0.107761, -0.082976, -0.198165, -0.075747, 0.086277, -0.152234, -0.094024, -0.112649, -0.094057, -0.138201, -0.07442, 0.120634, -0.00313, -0.370808, -0.22755, -0.079009, 0.081427, -0.157647, -0.098216, -0.110503, -0.092899, -0.126893, 0.24346, 0.086325, 0.068456, 0.093516, 0.054054, 0.079918, 0.105894, 0.10153, 0.102725, 0.099759, 0.104901, 0.066353, 0.077294, 0.067252, 0.2469, 0.088331, 0.060996, 0.105843, 0.102424, 0.101891, 0.101446, 0.101007]"
Cc1cc2c(cc1I)NCC2,"[-0.363223, 0.094971, -0.193673, 0.017249, 0.19303, -0.253227, 0.011097, -0.118846, -0.41141, 0.030147, -0.174838, 0.119563, 0.11262, 0.111906, 0.114847, 0.130074, 0.278984, 0.055926, 0.060707, 0.092122, 0.091974]"
[S@@+]1(O)C(C)(C)[C@H](C(=O)OC(C)(C)C)N2C(=O)/C(=C\C(=O)C)[C@@H]12,"[0.577817, -0.45923, 0.158616, -0.410089, -0.413891, -0.081486, 0.576431, -0.495115, -0.317448, 0.448478, -0.4382, -0.436501, -0.425364, -0.206258, 0.479029, -0.416897, -0.093491, -0.135982, 0.575183, -0.44744, -0.486732, -0.030247, 0.453893, 0.160989, 0.140772, 0.153055, 0.150702, 0.135675, 0.165469, 0.142284, 0.129687, 0.1284, 0.139914, 0.125049, 0.137397, 0.127071, 0.125684, 0.127794, 0.131343, 0.165429, 0.152215, 0.15809, 0.165801, 0.162106]"
[P@]1(=O)(O)OC[C@H](Cn2c(=O)nc(N)nc2)OC1,"[1.290204, -0.776742, -0.68485, -0.418694, 0.025191, 0.134876, -0.107307, -0.159201, 0.654778, -0.583671, -0.647783, 0.648606, -0.648848, -0.535035, 0.278973, -0.248983, -0.254275, 0.454541, 0.075566, 0.103796, 0.078153, 0.122662, 0.098719, 0.359217, 0.364322, 0.101405, 0.155233, 0.119145]"
Cc1cc(C)c(CN(CCN)C(C)(C)C)c(C)c1,"[-0.369241, 0.163742, -0.249067, 0.128609, -0.371879, -0.042656, -0.047755, -0.234335, -0.050171, 0.054072, -0.692945, 0.340445, -0.401797, -0.401129, -0.418677, 0.113911, -0.372604, -0.248918, 0.113458, 0.11386, 0.1129, 0.105118, 0.114915, 0.106342, 0.10997, 0.071618, 0.054331, 0.056126, 0.067651, 0.050039, 0.031996, 0.276369, 0.271092, 0.106652, 0.113471, 0.114489, 0.105494, 0.113984, 0.109866, 0.104546, 0.118569, 0.110846, 0.109143, 0.115668, 0.117998, 0.103881]"
CN1C(=O)C(N)N=C(c2ccccc2)c2ccccc21,"[-0.213106, -0.123939, 0.444285, -0.507856, 0.2114, -0.718593, -0.409782, 0.210817, 0.026004, -0.120571, -0.094728, -0.094072, -0.095888, -0.117677, -0.071126, -0.096215, -0.109768, -0.068846, -0.181194, 0.144729, 0.123921, 0.108235, 0.115394, 0.05951, 0.299656, 0.287724, 0.10494, 0.106355, 0.105326, 0.10868, 0.109572, 0.109106, 0.111794, 0.111811, 0.124104]"
OCC(O)C(O)C(O)c1cnn(Cc2ccccc2)n1,"[-0.551601, 0.036615, 0.157457, -0.568848, 0.142628, -0.537244, 0.13348, -0.543166, 0.082177, -0.079133, -0.306383, 0.284702, -0.110257, 0.076921, -0.140779, -0.091889, -0.100562, -0.091955, -0.139985, -0.347839, 0.385998, 0.056857, 0.057743, 0.048496, 0.367289, 0.07446, 0.372169, 0.048956, 0.378314, 0.143818, 0.113045, 0.118933, 0.104041, 0.105778, 0.105042, 0.106292, 0.108428]"
CC(C)(C(=O)O)n1c(C(F)(F)F)nc2cc(Cl)cnc12,"[-0.405604, 0.203669, -0.405338, 0.596884, -0.524745, -0.525551, -0.118048, 0.106681, 0.734153, -0.235257, -0.220549, -0.227933, -0.395272, 0.134785, -0.157718, 0.093887, -0.114864, 0.033387, -0.321448, 0.232486, 0.139484, 0.129963, 0.138191, 0.129212, 0.138103, 0.139142, 0.438251, 0.156283, 0.107765]"
CSc1c(OC2CC2)ccnc1C(=O)N(C)C,"[-0.346685, -0.052088, -0.129893, 0.282195, -0.221154, 0.157627, -0.257772, -0.270414, -0.285763, 0.134591, -0.378291, 0.115914, 0.428142, -0.553135, -0.065197, -0.220207, -0.224034, 0.130056, 0.149136, 0.13683, 0.079387, 0.133027, 0.120437, 0.132433, 0.125161, 0.135292, 0.090341, 0.102932, 0.12228, 0.104843, 0.100727, 0.110313, 0.112969]"
CCN(C)c1nc(-c2cccc(F)c2)c2c(N)n(C)nc2n1,"[-0.35115, 0.026109, -0.14742, -0.210263, 0.473995, -0.476951, 0.282601, 0.064825, -0.154319, -0.049527, -0.235988, 0.312416, -0.165233, -0.27371, -0.3114, 0.307719, -0.654879, 0.1316, -0.233292, -0.463434, 0.338717, -0.521403, 0.110754, 0.10825, 0.105641, 0.064623, 0.066678, 0.105946, 0.104998, 0.095098, 0.119058, 0.110601, 0.140977, 0.150513, 0.323524, 0.331516, 0.140807, 0.114278, 0.117724]"
Clc1ccc(C2N=C(c3n(C)nc(CC)c3)OC2)cc1,"[-0.147671, 0.148574, -0.156103, -0.112608, 0.047951, 0.104688, -0.484955, 0.382106, -0.004457, 0.209224, -0.249299, -0.372002, 0.190886, -0.121883, -0.319686, -0.292444, -0.268508, 0.01186, -0.131342, -0.157958, 0.127529, 0.113845, 0.073116, 0.129703, 0.119145, 0.119525, 0.088557, 0.086566, 0.102383, 0.103752, 0.104025, 0.155105, 0.076678, 0.081993, 0.113795, 0.127909]"
O=C(NNc1[nH]c(-c2ccccc2)cc1C#N)CC,"[-0.532575, 0.559309, -0.329181, -0.272257, 0.281425, -0.324098, 0.127901, 0.040411, -0.142641, -0.0963, -0.106085, -0.092499, -0.136423, -0.254325, -0.141336, 0.306161, -0.48834, -0.216348, -0.307773, 0.291127, 0.2756, 0.317131, 0.107771, 0.107116, 0.105111, 0.108047, 0.11031, 0.15166, 0.104433, 0.116859, 0.114229, 0.102615, 0.112964]"
CCCC1COC(Cn2cncn2)(c2ccc(C)cc2)O1,"[-0.324879, -0.070086, -0.201584, 0.181275, 0.00311, -0.317201, 0.403697, -0.189388, 0.162843, 0.092337, -0.439299, 0.14258, -0.347354, -0.048972, -0.116011, -0.166242, 0.161172, -0.373121, -0.154487, -0.112695, -0.359907, 0.098905, 0.100174, 0.096485, 0.061492, 0.063569, 0.089258, 0.086532, 0.048931, 0.065531, 0.088001, 0.115125, 0.127495, 0.123227, 0.119128, 0.109832, 0.107409, 0.118234, 0.117366, 0.115047, 0.109338, 0.113132]"
O=c1nc(N)ccn1[C@@H]1O[C@](C#C)(CO)[C@@H](O)[C@H]1O,"[-0.589664, 0.647064, -0.617487, 0.531141, -0.652536, -0.370497, 0.111215, -0.181572, 0.219385, -0.337351, 0.214388, -0.053532, -0.32023, 0.029204, -0.521562, 0.101804, -0.544081, 0.131728, -0.52625, 0.349101, 0.355131, 0.15083, 0.099594, 0.076316, 0.250128, 0.076033, 0.085004, 0.368341, 0.066606, 0.395961, 0.073427, 0.382359]"
S=C1N(C=C(C(=O)OCC)C(=O)OCC)CCN1,"[-0.55525, 0.364711, -0.047497, 0.089367, -0.327666, 0.607415, -0.542169, -0.28983, 0.125031, -0.361836, 0.590268, -0.544208, -0.287681, 0.124464, -0.364109, -0.045418, 0.016261, -0.325766, 0.104245, 0.062602, 0.070784, 0.115138, 0.120309, 0.11413, 0.065477, 0.06557, 0.116156, 0.115382, 0.114776, 0.099447, 0.107283, 0.08346, 0.089195, 0.329958]"
O=C(N1[C@H](C)CN(c2ncccc2)CC1)[C@@]12[C@H]3[C@H]4[C@@H]1[C@H]1[C@@H]2[C@@H]3[C@@H]41,"[-0.561411, 0.47548, -0.21168, 0.15255, -0.38955, -0.07995, -0.182356, 0.335334, -0.413272, 0.104404, -0.200416, -0.027528, -0.252295, -0.049969, -0.042244, -0.032927, -0.085997, -0.071739, -0.071331, -0.058636, -0.062738, -0.059418, -0.061797, 0.038006, 0.122838, 0.113527, 0.117983, 0.08993, 0.067178, 0.080521, 0.114024, 0.111178, 0.125636, 0.095388, 0.071853, 0.086924, 0.068243, 0.080219, 0.076845, 0.08276, 0.074553, 0.083317, 0.074848, 0.071713]"
Cc1nn(-c2ccccc2)c(Cn2cc(Cl)c(=O)[nH]c2=O)c1C#N,"[-0.390807, 0.253541, -0.345095, 0.101105, 0.140264, -0.167466, -0.070868, -0.093516, -0.072248, -0.154775, 0.086488, -0.078269, -0.111626, 0.008328, -0.082588, -0.072639, 0.539413, -0.518955, -0.469615, 0.627014, -0.565557, -0.180133, 0.310773, -0.446281, 0.143254, 0.141014, 0.140802, 0.115949, 0.11519, 0.112569, 0.116089, 0.129885, 0.106665, 0.139021, 0.128792, 0.364283]"
Cc1n[nH]c(C)c1NC(=O)CSc1ncc(C(C)(C)C)s1,"[-0.36728, 0.163592, -0.365518, -0.178433, 0.168888, -0.385046, -0.017101, -0.378086, 0.566276, -0.563018, -0.274118, -0.008697, 0.108231, -0.344343, -0.030947, -0.043835, 0.251987, -0.387317, -0.386169, -0.382236, 0.03785, 0.119672, 0.12351, 0.132459, 0.325987, 0.125775, 0.137574, 0.128822, 0.271515, 0.160202, 0.141457, 0.12271, 0.113748, 0.118816, 0.112693, 0.112708, 0.111789, 0.115705, 0.116945, 0.112658, 0.110574]"
Cc1nc(C2C=CCN2)n(-c2ccc(Cl)cc2C)n1,"[-0.406604, 0.397124, -0.538701, 0.242604, 0.096891, -0.180912, -0.116439, 0.015615, -0.423336, 0.076489, 0.07277, -0.128632, -0.164738, 0.167298, -0.140588, -0.221944, 0.141052, -0.369722, -0.411868, 0.138045, 0.137968, 0.135834, 0.080348, 0.130841, 0.122536, 0.071731, 0.053796, 0.261728, 0.132983, 0.134827, 0.132344, 0.126652, 0.10983, 0.124178]"
O=c1onc(-c2ncccn2)n1CC=Cc1ccccc1,"[-0.534932, 0.626268, -0.145867, -0.245098, 0.200558, 0.324199, -0.348115, 0.151964, -0.174521, 0.156421, -0.363748, -0.19596, 0.005601, -0.13405, -0.129611, 0.103034, -0.14526, -0.094021, -0.10404, -0.097297, -0.144794, 0.103363, 0.141297, 0.104898, 0.105542, 0.097133, 0.093312, 0.11403, 0.112133, 0.103573, 0.103108, 0.104775, 0.106105]"
CN1C(=O)C(CC(=O)NCCF)(Cc2ccccc2)c2ccccc21,"[-0.202646, -0.112062, 0.437954, -0.507613, 0.038488, -0.295772, 0.57889, -0.596483, -0.408834, -0.038724, 0.081574, -0.204542, -0.21404, 0.103717, -0.140085, -0.09223, -0.114027, -0.096507, -0.147768, -0.041159, -0.103789, -0.131152, -0.081133, -0.194113, 0.129891, 0.110956, 0.123368, 0.109226, 0.10528, 0.132896, 0.308778, 0.083207, 0.099385, 0.063295, 0.058827, 0.104261, 0.106243, 0.099023, 0.098142, 0.100515, 0.100618, 0.109767, 0.110134, 0.103945, 0.106069, 0.118232]"
Cn1cnnc1SC=C(O)N1CCCCCC1,"[-0.222339, 0.019449, 0.039245, -0.274796, -0.308723, 0.169953, 0.008036, -0.429929, 0.395546, -0.50241, -0.232251, -0.011171, -0.142177, -0.125534, -0.128675, -0.142101, -0.00308, 0.117912, 0.131685, 0.120685, 0.137043, 0.150222, 0.409267, 0.067474, 0.05152, 0.082604, 0.07753, 0.064317, 0.066204, 0.066996, 0.064964, 0.07738, 0.080584, 0.069681, 0.054888]"
S(=O)(=O)(N)c1scc(C(O)CCCCCC)c1,"[1.257394, -0.583247, -0.59126, -0.810297, -0.223765, 0.151328, -0.214219, 0.021258, 0.234586, -0.555121, -0.214417, -0.121166, -0.123638, -0.128729, -0.072363, -0.326525, -0.13011, 0.356267, 0.35773, 0.160424, 0.061258, 0.373376, 0.085226, 0.091046, 0.066798, 0.069958, 0.066451, 0.067418, 0.062683, 0.065347, 0.0589, 0.055487, 0.096467, 0.094573, 0.096313, 0.14457]"
Cc1cccc(C(=O)Nc2noc3nc(C)cc(C)c23)c1,"[-0.378794, 0.175298, -0.162224, -0.081282, -0.139001, -0.044692, 0.556945, -0.489312, -0.423358, 0.330774, -0.278842, -0.099284, 0.362652, -0.449294, 0.356489, -0.410882, -0.298921, 0.223837, -0.3816, -0.242739, -0.17772, 0.124083, 0.119045, 0.121189, 0.112701, 0.108575, 0.113152, 0.293886, 0.133372, 0.134227, 0.133761, 0.13389, 0.133301, 0.136463, 0.131298, 0.123004]"
Cc1c(Br)ncn1C(=O)c1ccccc1,"[-0.380081, 0.134216, 0.078066, -0.077873, -0.392991, 0.147923, -0.146827, 0.523934, -0.470373, -0.044632, -0.103417, -0.08641, -0.080834, -0.087531, -0.104215, 0.130064, 0.136679, 0.126398, 0.125499, 0.116585, 0.113323, 0.10854, 0.113697, 0.12026]"
S(SC1(C(=O)ON2C(=O)CCC2=O)CC1)c1ncccc1,"[-0.06912, -0.022295, -0.020765, 0.546271, -0.465626, -0.178257, -0.095752, 0.517577, -0.481908, -0.257801, -0.255962, 0.516455, -0.484352, -0.206901, -0.214958, 0.21037, -0.339242, 0.102183, -0.163183, -0.026847, -0.174462, 0.141135, 0.140137, 0.139664, 0.14186, 0.128771, 0.13442, 0.137475, 0.136033, 0.092328, 0.121962, 0.118379, 0.132407]"
CCC(CC)C(=O)n1ccn(S(=O)(=O)c2ccc(C)cc2)c1=O,"[-0.330375, -0.090358, -0.102812, -0.095348, -0.322554, 0.523988, -0.479298, -0.196462, -0.113148, -0.050469, -0.322771, 1.154794, -0.547481, -0.537328, -0.139865, -0.064637, -0.155184, 0.200159, -0.384377, -0.153077, -0.038594, 0.617191, -0.539144, 0.105138, 0.103038, 0.095895, 0.074092, 0.078862, 0.079901, 0.083698, 0.066981, 0.106993, 0.102338, 0.105945, 0.139726, 0.148381, 0.122798, 0.12283, 0.125499, 0.12538, 0.131006, 0.125107, 0.12354]"
CC[C@H]1O[C@@]2(C)OC3=NC(=N)[C@](C#N)([C@H]2c2ccccc2)[C@]13C#N,"[-0.316646, -0.146466, 0.180469, -0.303478, 0.482034, -0.446619, -0.326741, 0.457627, -0.465197, 0.40762, -0.59774, -0.01867, 0.265596, -0.385902, -0.179442, 0.078987, -0.138387, -0.079679, -0.089203, -0.082103, -0.136718, -0.105151, 0.27918, -0.38321, 0.110601, 0.105907, 0.107813, 0.093901, 0.098784, 0.068593, 0.153944, 0.157895, 0.161382, 0.334912, 0.120849, 0.104127, 0.106569, 0.105424, 0.106899, 0.112234]"
S(c1ccccc1)C1=CC2C(C=C1)NC(NC(=O)OC)=N2,"[-0.117642, 0.070012, -0.138524, -0.089006, -0.107252, -0.084971, -0.135899, 0.050718, -0.176952, 0.149859, 0.127378, -0.132442, -0.156419, -0.489512, 0.536288, -0.498463, 0.729581, -0.567102, -0.28019, -0.121209, -0.582394, 0.11364, 0.10838, 0.102512, 0.107641, 0.111628, 0.133728, 0.061319, 0.056068, 0.123977, 0.111501, 0.308214, 0.350158, 0.115159, 0.104994, 0.105221]"
O=C(O)CCN(C(=O)c1cccs1)c1nc[nH]n1,"[-0.56734, 0.717811, -0.556611, -0.312788, 0.002629, -0.263178, 0.51835, -0.473945, -0.140774, -0.096985, -0.112764, -0.166224, 0.123761, 0.41288, -0.477102, 0.165747, -0.128839, -0.365218, 0.418756, 0.128844, 0.137206, 0.093092, 0.075122, 0.136705, 0.129407, 0.156923, 0.124524, 0.320011]"
CC(C)C1COCCc2c1cn(C)c2Br,"[-0.364644, 0.102042, -0.362054, -0.057847, 0.033397, -0.293501, 0.076159, -0.172013, -0.061008, -0.049064, -0.166203, 0.043523, -0.221157, 0.024415, -0.098019, 0.100864, 0.105021, 0.105206, 0.045349, 0.101643, 0.095598, 0.104478, 0.06192, 0.043844, 0.064926, 0.05063, 0.058236, 0.081526, 0.080037, 0.117037, 0.129282, 0.110369, 0.11001]"
O=C(O)C1CCCC(=O)N1c1cc(Cl)ccc1Cl,"[-0.524764, 0.630261, -0.54621, -0.010315, -0.167119, -0.092012, -0.258544, 0.545801, -0.54782, -0.226681, 0.153667, -0.201904, 0.165161, -0.135452, -0.147528, -0.123501, 0.065159, -0.093694, 0.42879, 0.081963, 0.100142, 0.096049, 0.082228, 0.077864, 0.117799, 0.121025, 0.147635, 0.131451, 0.130548]"
O=C1OCc2c(c(O)c(O)c3c2C(C)CCC3)C1(O)C,"[-0.527117, 0.532757, -0.262995, 0.046713, -0.05572, -0.133122, 0.190237, -0.447714, 0.122219, -0.484318, -0.058349, -0.021663, 0.053109, -0.362679, -0.145066, -0.120096, -0.146468, 0.252872, -0.543157, -0.423304, 0.070361, 0.084448, 0.390057, 0.391523, 0.049029, 0.108438, 0.107669, 0.099454, 0.069924, 0.072611, 0.077307, 0.07327, 0.075685, 0.085099, 0.380453, 0.140172, 0.129703, 0.128657]"
OC1COCC1Nc1cc(C(F)(F)F)ccc1F,"[-0.566729, 0.187858, -0.01768, -0.295241, 0.008972, 0.071899, -0.383059, 0.137958, -0.189558, -0.134405, 0.769478, -0.256381, -0.26144, -0.252205, -0.110762, -0.20285, 0.198955, -0.141434, 0.383268, 0.045812, 0.071112, 0.062401, 0.060117, 0.063262, 0.070772, 0.279678, 0.134253, 0.11913, 0.146817]"
COC(=O)CCC1=C(C)C(=Cc2[nH]cc(CCN)c2C)N=C1,"[-0.12612, -0.262567, 0.624226, -0.549314, -0.278499, -0.123448, -0.050043, 0.029308, -0.353455, 0.110979, -0.149154, 0.088592, -0.245878, -0.038469, -0.052639, -0.168636, 0.074061, -0.695437, 0.01779, -0.350661, -0.429653, 0.051466, 0.10891, 0.103715, 0.100914, 0.119172, 0.115625, 0.083382, 0.090804, 0.114608, 0.11635, 0.11676, 0.121942, 0.296216, 0.123349, 0.083829, 0.086379, 0.055321, 0.031987, 0.277587, 0.277573, 0.118762, 0.11802, 0.119985, 0.096359]"
O(c1c(OC)cc(Cc2nc3c([nH]2)c(O)ccc3C)cc1OC)C,"[-0.207472, 0.008992, 0.185985, -0.192745, -0.12679, -0.297312, 0.137952, -0.254321, 0.379854, -0.502963, 0.097055, 0.02718, -0.330334, 0.233472, -0.493777, -0.279681, -0.158952, 0.067769, -0.350992, -0.292207, 0.174833, -0.222482, -0.135763, -0.140293, 0.094809, 0.100795, 0.09322, 0.135209, 0.121658, 0.127102, 0.312388, 0.398343, 0.125238, 0.1064, 0.114553, 0.11146, 0.111109, 0.137377, 0.091369, 0.09244, 0.105167, 0.09024, 0.096814, 0.107302]"
Br/C=C1\OC(=O)C(C(O)CCCCC)=C1,"[-0.031324, -0.187769, 0.234319, -0.276222, 0.561056, -0.475718, -0.107663, 0.240915, -0.560666, -0.187725, -0.122658, -0.126975, -0.072692, -0.331392, -0.155939, 0.170926, 0.041754, 0.372009, 0.082499, 0.089304, 0.066137, 0.074375, 0.064881, 0.068501, 0.062577, 0.060198, 0.094777, 0.097358, 0.095686, 0.159472]"
Cc1oc(Br)cc1C1CNCCN1C,"[-0.401406, 0.243868, -0.197374, 0.188032, -0.08386, -0.287603, -0.075693, 0.092341, -0.034158, -0.436729, -0.017647, -0.049738, -0.208296, -0.228599, 0.145038, 0.130574, 0.125835, 0.167137, 0.057527, 0.057471, 0.055221, 0.241153, 0.060618, 0.079239, 0.053153, 0.056376, 0.070515, 0.103659, 0.093346]"
CCNC(=O)c1c(C)oc2c1C1=NC(CC)CN1C=N2,"[-0.355827, 0.084739, -0.400347, 0.541693, -0.580329, -0.202855, 0.304833, -0.42255, -0.195482, 0.354783, -0.188112, 0.329672, -0.502087, 0.158748, -0.128185, -0.327204, -0.088757, -0.084754, 0.215309, -0.470038, 0.109993, 0.104123, 0.108936, 0.07475, 0.054627, 0.254358, 0.142785, 0.143918, 0.15076, 0.055577, 0.076827, 0.079165, 0.105687, 0.102075, 0.097966, 0.092774, 0.095236, 0.107189]"
O=C(NC)/C(NC(=O)c1occc1)=C\c1occc1,"[-0.546256, 0.493266, -0.363327, -0.155362, 0.101252, -0.393393, 0.512667, -0.537722, 0.060872, -0.125234, 0.053737, -0.201478, -0.170421, -0.27285, 0.22366, -0.156003, 0.02824, -0.205988, -0.244287, 0.285006, 0.098922, 0.114654, 0.092176, 0.330491, 0.127456, 0.150082, 0.156695, 0.13166, 0.116383, 0.144107, 0.150992]"
Cc1ccc(N2CC(C)N3C(=O)c4ccccc4C23)cc1,"[-0.369598, 0.126043, -0.145114, -0.206893, 0.176983, -0.20252, -0.080736, 0.184605, -0.39102, -0.274477, 0.487928, -0.526196, -0.085505, -0.079192, -0.103005, -0.068731, -0.125454, 0.020244, 0.154727, -0.201828, -0.144984, 0.111565, 0.11363, 0.113107, 0.109106, 0.104515, 0.07259, 0.083645, 0.066074, 0.116289, 0.118809, 0.117427, 0.118265, 0.110408, 0.108595, 0.110634, 0.057395, 0.11491, 0.107759]"
Cc1cc(C)c(C)c(-c2nnc(CCN)s2)c1C,"[-0.369217, 0.096304, -0.22573, 0.096117, -0.366804, 0.065294, -0.370415, -0.103082, 0.171559, -0.262376, -0.25624, 0.195315, -0.215867, 0.091298, -0.704934, 0.007916, 0.065537, -0.367154, 0.119064, 0.119641, 0.121652, 0.113365, 0.120889, 0.119109, 0.117654, 0.120845, 0.118482, 0.123782, 0.121639, 0.122219, 0.043726, 0.060343, 0.292388, 0.257327, 0.116542, 0.122544, 0.121268]"
O=C1N(C)C(=O)CC(C[C@@H](O)[C@@H]2[C@@H](O)CCCC2)C1,"[-0.534384, 0.543086, -0.183623, -0.2119, 0.545761, -0.528942, -0.315786, 0.07129, -0.24103, 0.229422, -0.562128, -0.133992, 0.235596, -0.5803, -0.208484, -0.121872, -0.121212, -0.144215, -0.31012, 0.117907, 0.118975, 0.112198, 0.128948, 0.12783, 0.058886, 0.0856, 0.092864, 0.045662, 0.382715, 0.070007, 0.040213, 0.360909, 0.08269, 0.081427, 0.072551, 0.061715, 0.070162, 0.060869, 0.071597, 0.075043, 0.125181, 0.128882]"
O=C(O[C@H]1[C@H]2[C@H]3[C@](O)(CO[C@H]3O[C@H](O)C2)C1)c1ccc(O)cc1,"[-0.541332, 0.570427, -0.313114, 0.210996, -0.02888, -0.180579, 0.332992, -0.597345, -0.035721, -0.338857, 0.358361, -0.390682, 0.447088, -0.608697, -0.267938, -0.308471, -0.112952, -0.061623, -0.225925, 0.350566, -0.493972, -0.257869, -0.053717, 0.04949, 0.079634, 0.109266, 0.390894, 0.067231, 0.074359, 0.027281, 0.009568, 0.389127, 0.102063, 0.115955, 0.104892, 0.119328, 0.113738, 0.138783, 0.405535, 0.133154, 0.116947]"
BrC/C=C/CC1(C(=O)OCC)C(=O)c2c(cccc2)C1,"[-0.209612, -0.067143, -0.109454, -0.071248, -0.163197, -0.080596, 0.574044, -0.535167, -0.270903, 0.121193, -0.361929, 0.416759, -0.447035, -0.104366, 0.120759, -0.15406, -0.055611, -0.113792, -0.069853, -0.221322, 0.119106, 0.117114, 0.10682, 0.100712, 0.098323, 0.100278, 0.069365, 0.06375, 0.116884, 0.114159, 0.117152, 0.120636, 0.108027, 0.112387, 0.115744, 0.106427, 0.115649]"
Cc1ccsc1C1(C(=O)N2CCC(O)(C(=O)O)CC2)CC1(C)C,"[-0.359798, 0.097975, -0.183801, -0.196836, 0.057805, -0.071882, -0.054013, 0.463992, -0.533118, -0.190528, -0.005849, -0.241007, 0.22375, -0.562491, 0.599151, -0.5438, -0.525574, -0.22357, -0.019004, -0.306067, 0.227286, -0.375903, -0.376906, 0.11293, 0.122892, 0.119898, 0.12725, 0.149665, 0.07498, 0.091644, 0.103395, 0.109366, 0.387576, 0.422065, 0.090452, 0.112091, 0.072765, 0.084041, 0.127011, 0.128425, 0.112273, 0.114029, 0.104978, 0.11031, 0.112715, 0.109436]"
C=C(C)CN1CCN(CC(=O)[C@](O)(c2ccccc2)C2CCC2)CC1,"[-0.426749, 0.201817, -0.373613, -0.086377, -0.20481, -0.049219, -0.050446, -0.192408, -0.172453, 0.399347, -0.398769, 0.163596, -0.549967, 0.026519, -0.140446, -0.093469, -0.107407, -0.094491, -0.146799, -0.016866, -0.162754, -0.126112, -0.172856, -0.047155, -0.048749, 0.134925, 0.133908, 0.115181, 0.111415, 0.116304, 0.049519, 0.078798, 0.06128, 0.049076, 0.083162, 0.065823, 0.082787, 0.098238, 0.372472, 0.111602, 0.104688, 0.102321, 0.104477, 0.105312, 0.072301, 0.081135, 0.078851, 0.070766, 0.073398, 0.079193, 0.081132, 0.054395, 0.064728, 0.073938, 0.05951]"
NC(C(=O)O)c1c(F)cc(F)c(C(F)(F)F)c1F,"[-0.682195, 0.076024, 0.616091, -0.539421, -0.545651, -0.201673, 0.332237, -0.128258, -0.364448, 0.370094, -0.128769, -0.397733, 0.812435, -0.243983, -0.25036, -0.253454, 0.323335, -0.111122, 0.296179, 0.304085, 0.105865, 0.427384, 0.183339]"
COc1ccc(C2N(C)c3ccccc3-c3nc4ccccc4n32)cc1,"[-0.132055, -0.215288, 0.270663, -0.24249, -0.095444, -0.007992, 0.183869, -0.212781, -0.213685, 0.156947, -0.180173, -0.075743, -0.116309, -0.088776, -0.075567, 0.287075, -0.486179, 0.15032, -0.163748, -0.120457, -0.10805, -0.178579, 0.100753, -0.158965, -0.08641, -0.210869, 0.09658, 0.112228, 0.097007, 0.121959, 0.111775, 0.052614, 0.102449, 0.089471, 0.112107, 0.123431, 0.103904, 0.108892, 0.112088, 0.120725, 0.102577, 0.104158, 0.106963, 0.109041, 0.131963]"
Ic1[nH]nnc1-c1ccccc1,"[0.004629, 0.026233, -0.151924, -0.083696, -0.242338, 0.064472, 0.056448, -0.136783, -0.090442, -0.094881, -0.095219, -0.122855, 0.329215, 0.103762, 0.106448, 0.105131, 0.109092, 0.11271]"
CC1c2cccn2CCN1c1nc(C(C)(C)C)nc2c1cnn2C,"[-0.392308, 0.136961, 0.064143, -0.262682, -0.212435, -0.116965, -0.00507, -0.050109, -0.038588, -0.157505, 0.354629, -0.495443, 0.380399, 0.191113, -0.372387, -0.37501, -0.375831, -0.489635, 0.260923, -0.226772, -0.018558, -0.315329, 0.134299, -0.238438, 0.114155, 0.120269, 0.122739, 0.067715, 0.134964, 0.125524, 0.119485, 0.082717, 0.110775, 0.094077, 0.078382, 0.110217, 0.110865, 0.108603, 0.107951, 0.107624, 0.102614, 0.101842, 0.106226, 0.107005, 0.116271, 0.118675, 0.121834, 0.130067]"
CCn1ccnc(N2CCOCC2)c1=Nc1ccc(OC)cc1,"[-0.35395, 0.025625, -0.082402, -0.093244, -0.050262, -0.394648, 0.239315, -0.152495, -0.072167, 0.048026, -0.313734, 0.048082, -0.066158, 0.253909, -0.427148, 0.199347, -0.158608, -0.20568, 0.243915, -0.221809, -0.132013, -0.235017, -0.152762, 0.116286, 0.107353, 0.119788, 0.077152, 0.07319, 0.112321, 0.099281, 0.094316, 0.066032, 0.076159, 0.050381, 0.052028, 0.072451, 0.090569, 0.07023, 0.116642, 0.126549, 0.094268, 0.094011, 0.109739, 0.118316, 0.116815]"
COc1c(Br)cc(C(C)O)c(OC)c1OC,"[-0.132733, -0.215158, 0.109283, 0.002582, -0.119339, -0.178447, -0.074176, 0.287794, -0.421391, -0.562139, 0.126214, -0.173171, -0.133713, 0.035773, -0.203252, -0.139489, 0.091718, 0.109569, 0.094182, 0.116789, 0.052786, 0.118162, 0.122208, 0.117085, 0.374168, 0.103179, 0.097388, 0.09614, 0.107008, 0.091609, 0.09937]"
NC1(c2c(F)c(F)c(F)c(F)c2F)CCCC1,"[-0.732117, 0.325954, -0.169592, 0.171347, -0.117629, 0.057311, -0.097083, 0.102638, -0.093701, 0.054639, -0.099976, 0.158031, -0.101657, -0.216761, -0.1131, -0.111935, -0.195145, 0.291464, 0.288721, 0.081152, 0.083256, 0.064925, 0.060018, 0.065179, 0.068186, 0.090991, 0.084883]"
O=c1n([C@@H]2O[C@H](CO)[C@@H](O)C2)cc(CN=[N+]=[N-])c(=O)[nH]1,"[-0.556518, 0.636387, -0.195722, 0.310799, -0.342735, 0.131884, 0.074345, -0.565528, 0.213714, -0.579107, -0.29965, 0.039609, -0.163455, -0.001384, -0.280151, 0.393448, -0.258709, 0.549662, -0.553624, -0.478044, 0.066395, 0.075443, 0.044556, 0.056464, 0.371843, 0.044028, 0.378813, 0.115134, 0.116164, 0.114828, 0.094138, 0.095424, 0.351551]"
O=C(O[C@@H]1[C@H]2OC=C[C@H]2OC1)NCc1ccccc1,"[-0.600027, 0.714388, -0.360876, 0.145066, 0.096577, -0.251684, 0.083678, -0.336739, 0.172382, -0.311544, -0.014175, -0.461469, 0.006528, 0.068692, -0.151788, -0.096971, -0.099578, -0.096334, -0.145607, 0.070548, 0.084692, 0.11469, 0.149245, 0.056055, 0.090702, 0.064785, 0.313689, 0.088768, 0.069034, 0.108836, 0.106937, 0.101757, 0.107133, 0.112608]"
CC(C)CN(C)c1ncc(Br)cc1N,"[-0.367578, 0.109611, -0.365493, -0.055852, -0.1949, -0.219119, 0.203595, -0.345965, -0.009717, 0.07391, -0.13263, -0.228745, 0.20987, -0.630733, 0.097508, 0.10488, 0.101125, 0.043624, 0.106512, 0.101507, 0.102274, 0.073751, 0.055051, 0.104077, 0.089946, 0.101804, 0.097374, 0.140697, 0.326025, 0.307588]"
NC(c1cccc2ncn(-c3ccccc3)c12)C1CC1,"[-0.681801, 0.163358, -0.037405, -0.15308, -0.113612, -0.168314, 0.145969, -0.445752, 0.135329, -0.083904, 0.163814, -0.165729, -0.07022, -0.095088, -0.072759, -0.163048, 0.037207, -0.052968, -0.232363, -0.236164, 0.266067, 0.278644, 0.039239, 0.105867, 0.104075, 0.122386, 0.118264, 0.124518, 0.108808, 0.1078, 0.108533, 0.128007, 0.083645, 0.105314, 0.10513, 0.110394, 0.10984]"
s1c([C@@H](O)CO)c(C)[n+](Cc2c(N)nc(C)cc2)c1,"[0.26194, -0.116004, 0.216347, -0.552163, 0.032414, -0.519246, 0.190021, -0.397755, 0.063879, -0.049854, -0.119136, 0.39823, -0.668838, -0.470861, 0.353257, -0.410217, -0.236005, -0.060774, -0.049246, 0.069924, 0.403856, 0.073415, 0.065116, 0.382399, 0.152848, 0.152492, 0.135589, 0.117362, 0.123052, 0.333075, 0.320003, 0.13696, 0.132626, 0.134549, 0.130672, 0.110941, 0.159132]"
CCC(C)NC(=O)c1c(Cl)nc(C)c(Cl)c1C,"[-0.318674, -0.134295, 0.21609, -0.391968, -0.449551, 0.545287, -0.554182, -0.196201, 0.271668, -0.115912, -0.39953, 0.286997, -0.402402, -0.025093, -0.08131, 0.157634, -0.372123, 0.097484, 0.103085, 0.104211, 0.076135, 0.07595, 0.059347, 0.116184, 0.118236, 0.111929, 0.294697, 0.132225, 0.140452, 0.133168, 0.133025, 0.124613, 0.142824]"
CC1(C)Cc2nc(C3(N)CC3)sc2C(C)(C)N1,"[-0.413541, 0.35033, -0.401173, -0.263583, 0.179913, -0.403704, 0.131622, 0.269507, -0.709671, -0.278752, -0.260554, -0.002949, -0.148704, 0.344511, -0.408028, -0.405009, -0.51264, 0.113464, 0.120094, 0.113134, 0.11033, 0.114595, 0.115981, 0.096838, 0.105367, 0.301066, 0.301803, 0.125293, 0.119162, 0.125522, 0.127791, 0.116534, 0.119822, 0.122107, 0.111237, 0.114094, 0.111934, 0.246257]"
Cc1c(CC(=O)O)c2ccsc2n1S(=O)(=O)c1ccccc1,"[-0.391184, 0.169486, -0.050121, -0.317365, 0.711896, -0.563567, -0.580977, -0.053843, -0.14606, -0.201068, 0.030631, 0.034156, -0.254498, 1.142695, -0.535862, -0.54816, -0.129634, -0.076711, -0.083345, -0.057149, -0.080782, -0.073063, 0.132271, 0.129066, 0.137636, 0.147447, 0.151537, 0.434142, 0.141798, 0.158464, 0.123169, 0.127095, 0.122884, 0.124047, 0.124969]"
O=C(ON(c1ccc(OCC)cc1)C(=O)C)C(C)(C)C,"[-0.508588, 0.552096, -0.198292, -0.086795, 0.101449, -0.120217, -0.232856, 0.266306, -0.25068, 0.117678, -0.366561, -0.201604, -0.134471, 0.565949, -0.519514, -0.474706, 0.148639, -0.37346, -0.376129, -0.370042, 0.125745, 0.120388, 0.057412, 0.061731, 0.118149, 0.114735, 0.116819, 0.130924, 0.126283, 0.15117, 0.15768, 0.151717, 0.118368, 0.1159, 0.115433, 0.106293, 0.114554, 0.111117, 0.115816, 0.113812, 0.11775]"
NC(=O)c1noc(CN2CCCC2c2nc(-c3ccccc3)no2)n1,"[-0.664842, 0.574661, -0.547044, 0.195583, -0.211794, -0.071716, 0.40843, -0.13658, -0.197137, -0.02499, -0.132745, -0.160644, 0.04487, 0.356417, -0.474169, 0.295429, 0.017744, -0.105864, -0.099066, -0.083952, -0.096217, -0.108296, -0.272377, -0.082929, -0.460921, 0.359484, 0.340714, 0.105274, 0.122184, 0.058759, 0.067672, 0.088839, 0.077331, 0.096614, 0.092908, 0.075123, 0.110496, 0.110845, 0.107443, 0.11166, 0.112803]"
CNCC(C)(O)Cc1cccc(Br)c1,"[-0.176947, -0.380237, -0.092133, 0.373772, -0.410523, -0.574793, -0.281763, 0.144448, -0.152324, -0.067706, -0.156899, 0.123185, -0.14755, -0.2034, 0.063169, 0.092095, 0.094279, 0.228551, 0.047269, 0.071568, 0.12063, 0.119271, 0.12386, 0.374652, 0.097992, 0.102709, 0.110752, 0.108354, 0.124157, 0.123561]"
NC12CCCN1C=Nc1c2ncn1C1CC(O)C(CO)O1,"[-0.75271, 0.3804, -0.210013, -0.132415, -0.017856, -0.159822, 0.193041, -0.490328, 0.193772, -0.043069, -0.430792, 0.084306, -0.122234, 0.315342, -0.302423, 0.223555, -0.559963, 0.105366, 0.072212, -0.551567, -0.34202, 0.290156, 0.299759, 0.09799, 0.091854, 0.085337, 0.078188, 0.064712, 0.08245, 0.092052, 0.106693, 0.057691, 0.116661, 0.117702, 0.037362, 0.381412, 0.047511, 0.074548, 0.056024, 0.369116]"
CC1=C(C(=O)NCc2snnc2C(C)C)C(C)NC(=O)N1,"[-0.40167, 0.282507, -0.29755, 0.557267, -0.558469, -0.414141, 0.017313, -0.065059, 0.147718, -0.195787, -0.136157, 0.080789, 0.090653, -0.358644, -0.360154, 0.237282, -0.400544, -0.471948, 0.687805, -0.651714, -0.460368, 0.136566, 0.134205, 0.132154, 0.285886, 0.104423, 0.09487, 0.056188, 0.111658, 0.110479, 0.109531, 0.097753, 0.118398, 0.111474, 0.05633, 0.114366, 0.117921, 0.12225, 0.321713, 0.334708]"
O=C1NCC([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CN1,"[-0.682472, 0.668607, -0.470393, 0.015351, -0.072516, 0.114753, -0.308561, 0.086483, 0.075283, -0.568463, 0.127336, -0.545952, 0.105044, -0.566927, 0.109929, -0.538235, 0.016185, -0.475283, 0.319268, 0.054413, 0.075074, 0.078549, 0.052356, 0.057802, 0.046453, 0.073562, 0.361377, 0.059794, 0.392026, 0.060621, 0.389864, 0.060377, 0.375016, 0.057571, 0.078102, 0.317605]"
O1[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1n1c2nc(NN=CC)nc(N)c2nc1,"[-0.331535, 0.093187, 0.048719, -0.539743, 0.14099, -0.545227, 0.105966, -0.523428, 0.232562, -0.168868, 0.294622, -0.572899, 0.514891, -0.240294, -0.228654, 0.120296, -0.369674, -0.539812, 0.445917, -0.641095, -0.086775, -0.38599, 0.131561, 0.067586, 0.057934, 0.076593, 0.371822, 0.050772, 0.36886, 0.073869, 0.367107, 0.078816, 0.295812, 0.065077, 0.115958, 0.119164, 0.118048, 0.356298, 0.349513, 0.112057]"
O=c1oc2c(cccc2)c(NC2CCCCC2)c1N,"[-0.557533, 0.502805, -0.257012, 0.254816, -0.100561, -0.092818, -0.126766, -0.06081, -0.208125, 0.182543, -0.381259, 0.157385, -0.186049, -0.118752, -0.128884, -0.118284, -0.186004, -0.047051, -0.643475, 0.108148, 0.110352, 0.107643, 0.140638, 0.261718, 0.049361, 0.084888, 0.077086, 0.068537, 0.068144, 0.066056, 0.068512, 0.069083, 0.068918, 0.080298, 0.082385, 0.302121, 0.301947]"
COC(=O)CN(Cc1ccccc1)Cn1nnc2ccccc12,"[-0.120503, -0.234863, 0.595502, -0.535622, -0.17846, -0.158315, -0.073304, 0.073577, -0.137069, -0.08663, -0.112787, -0.098507, -0.161154, 0.047319, -0.003238, -0.099172, -0.262506, 0.102139, -0.133878, -0.107917, -0.076443, -0.149099, 0.085814, 0.110674, 0.10162, 0.100321, 0.093438, 0.124693, 0.082427, 0.072642, 0.087863, 0.098783, 0.098863, 0.100495, 0.105683, 0.100824, 0.089881, 0.126473, 0.108756, 0.1076, 0.114079]"
S1C(=NC(=O)[C@@H](NC(=O)C)Cc2ccccc2)N(C)CC1,"[-0.072628, 0.334357, -0.579194, 0.551766, -0.528452, 0.053124, -0.441936, 0.633111, -0.620907, -0.475647, -0.22006, 0.106575, -0.146283, -0.088176, -0.112993, -0.094755, -0.153393, -0.033454, -0.217247, -0.009977, -0.15837, 0.077491, 0.301481, 0.15024, 0.146978, 0.13002, 0.098446, 0.104997, 0.107847, 0.104774, 0.1036, 0.102028, 0.105316, 0.111086, 0.124295, 0.110733, 0.085489, 0.081603, 0.115844, 0.112269]"
O=C(NCc1ccco1)C1CC12C(=O)N(CC1CC1)c1ccccc12,"[-0.554097, 0.564799, -0.421666, -0.048082, 0.181053, -0.247587, -0.202723, 0.017888, -0.162012, -0.157893, -0.236336, 0.00089, 0.469651, -0.529869, -0.165001, -0.024719, -0.03028, -0.237671, -0.238194, 0.132524, -0.203153, -0.089427, -0.1352, -0.097343, -0.027582, 0.304585, 0.098026, 0.104112, 0.148023, 0.142655, 0.114459, 0.128954, 0.130844, 0.133916, 0.091425, 0.082807, 0.07927, 0.11026, 0.11301, 0.109915, 0.116184, 0.118338, 0.101454, 0.103104, 0.110687]"
NC1=NC(OC[C@@H]2C[P@@](=O)(O)CO2)=C[C@H](N)N1O,"[-0.660796, 0.531783, -0.631841, 0.410368, -0.250392, 0.009792, 0.211208, -0.492631, 1.186159, -0.797196, -0.680022, -0.224047, -0.287516, -0.514279, 0.316761, -0.72253, -0.096134, -0.438378, 0.356181, 0.364667, 0.081201, 0.079046, 0.047755, 0.156135, 0.170415, 0.454914, 0.122107, 0.130297, 0.144532, 0.059326, 0.308808, 0.309354, 0.344951]"
Cc1cccc(NC(=O)CC(C)c2c(C)n[nH]c2C)c1O,"[-0.368283, 0.032877, -0.15533, -0.122104, -0.17764, 0.114275, -0.41652, 0.590962, -0.583337, -0.308898, 0.109471, -0.363317, -0.181581, 0.191359, -0.375578, -0.373397, -0.170633, 0.18419, -0.382634, 0.171223, -0.47117, 0.116262, 0.114775, 0.134418, 0.107492, 0.105581, 0.124152, 0.308354, 0.122811, 0.095813, 0.059904, 0.109442, 0.110017, 0.102948, 0.121782, 0.121868, 0.128645, 0.304181, 0.126473, 0.122641, 0.128006, 0.3905]"
S(=O)(OCC(=O)Nc1ccc(C)cc1)c1ccc(C)cc1,"[0.662925, -0.55292, -0.337964, -0.059562, 0.543745, -0.533482, -0.404969, 0.2385, -0.194629, -0.1513, 0.140425, -0.37506, -0.147769, -0.205182, -0.094736, -0.08837, -0.156404, 0.179126, -0.378985, -0.15287, -0.080398, 0.109287, 0.094739, 0.296017, 0.126278, 0.109989, 0.116564, 0.115194, 0.116427, 0.108862, 0.120645, 0.113823, 0.116984, 0.125199, 0.123613, 0.120578, 0.119558, 0.116119]"
NCCc1csc2nnc(C=Cc3ccccc3)n12,"[-0.700944, 0.090071, -0.234009, 0.20629, -0.291406, 0.087487, 0.18406, -0.306101, -0.298277, 0.264857, -0.185416, -0.087547, 0.094247, -0.128865, -0.084973, -0.099732, -0.093655, -0.142164, -0.112867, 0.291538, 0.285409, 0.060561, 0.061265, 0.089915, 0.101413, 0.173387, 0.129642, 0.111181, 0.110419, 0.108552, 0.10491, 0.105071, 0.105682]"
O=C(NNc1nc2c(c(C)c1)cccc2)[C@@H]1O[C@H]1c1ccc(OC)cc1,"[-0.526646, 0.499699, -0.303653, -0.282423, 0.368194, -0.472976, 0.230649, -0.052265, 0.187285, -0.377932, -0.296918, -0.123921, -0.111176, -0.079402, -0.172725, -0.035073, -0.283255, 0.093336, 0.012626, -0.117366, -0.214195, 0.262432, -0.216386, -0.134084, -0.242326, -0.104375, 0.288404, 0.27713, 0.128664, 0.12549, 0.128454, 0.123621, 0.100644, 0.106058, 0.107232, 0.119066, 0.121014, 0.083288, 0.115672, 0.132365, 0.0968, 0.096924, 0.111114, 0.122518, 0.10842]"
NC(c1c(F)cccc1F)c1c(F)cc(F)cc1F,"[-0.690941, 0.212956, -0.225539, 0.279363, -0.14292, -0.254563, -0.035142, -0.25288, 0.280876, -0.150872, -0.221593, 0.323795, -0.138416, -0.393159, 0.35988, -0.15363, -0.386356, 0.30415, -0.134195, 0.298507, 0.293734, 0.076373, 0.140884, 0.115672, 0.139073, 0.176706, 0.178237]"
CC(O)(C#Cc1ccccc1)CNCC(=O)NCC(=O)O,"[-0.427878, 0.405118, -0.575233, -0.152813, -0.127781, 0.136097, -0.136478, -0.096542, -0.100029, -0.090865, -0.131792, -0.095702, -0.380424, -0.138611, 0.533586, -0.544479, -0.391416, -0.132032, 0.658267, -0.552787, -0.541604, 0.133745, 0.122147, 0.120279, 0.362262, 0.114497, 0.109013, 0.106314, 0.105778, 0.115251, 0.093352, 0.073004, 0.257444, 0.115141, 0.102387, 0.326004, 0.115674, 0.126118, 0.38499]"
O=C(Cn1cccn1)Nc1c(F)cc(Cl)cc1Cl,"[-0.538512, 0.559591, -0.196166, 0.190861, -0.07576, -0.245024, -0.008, -0.343431, -0.42937, 0.027952, 0.265514, -0.125633, -0.286632, 0.203424, -0.097105, -0.236815, 0.111666, -0.068145, 0.140449, 0.10957, 0.130427, 0.141603, 0.119756, 0.328247, 0.167277, 0.154258]"
Cc1n[nH]c2c1c(OCCCN)nc1ccc(Cl)cc21,"[-0.382581, 0.249026, -0.322915, -0.144322, 0.15012, -0.242785, 0.428367, -0.244361, 0.07018, -0.191339, 0.080092, -0.697148, -0.492585, 0.217192, -0.142623, -0.152455, 0.147607, -0.145439, -0.190112, -0.043379, 0.130778, 0.131587, 0.131341, 0.314525, 0.064787, 0.072471, 0.086668, 0.083778, 0.03046, 0.055783, 0.279348, 0.282297, 0.125093, 0.131344, 0.1292]"
Cn1cc(C(=O)c2ccsc2)c(=O)n(C)c1=O,"[-0.221124, -0.078173, 0.110109, -0.290378, 0.447183, -0.495763, -0.039478, -0.135026, -0.198708, 0.116299, -0.164456, 0.498294, -0.499763, -0.18236, -0.204113, 0.569774, -0.551386, 0.122756, 0.122034, 0.13586, 0.130302, 0.134553, 0.155476, 0.154407, 0.118155, 0.118945, 0.126581]"
S(=O)(=O)(N1C(c2ccc(C)cc2)c2[nH]c3c(cccc3)c2CC1)C,"[1.219612, -0.590867, -0.585338, -0.346019, 0.045348, 0.040175, -0.136562, -0.163661, 0.155207, -0.372121, -0.157564, -0.133344, 0.092642, -0.335102, 0.16934, -0.037755, -0.131653, -0.140063, -0.110469, -0.2049, -0.078085, -0.167789, -0.004008, -0.521283, 0.088399, 0.106398, 0.107901, 0.116372, 0.117154, 0.117156, 0.111602, 0.099844, 0.317205, 0.104327, 0.100084, 0.099236, 0.120515, 0.096226, 0.088515, 0.082457, 0.076967, 0.18124, 0.183886, 0.178776]"
CCC1(CC)Cc2ccccc2C2=NC(NCCO)=NC(=O)C12,"[-0.32298, -0.140405, 0.145718, -0.129504, -0.332546, -0.2415, 0.102875, -0.157332, -0.061958, -0.110786, -0.092148, -0.042716, 0.320508, -0.467848, 0.556682, -0.367157, -0.03217, 0.084394, -0.557051, -0.654961, 0.586295, -0.481085, -0.257108, 0.104536, 0.099102, 0.102754, 0.079566, 0.062132, 0.075306, 0.063611, 0.109125, 0.103485, 0.101004, 0.100476, 0.105154, 0.115143, 0.103879, 0.107314, 0.110407, 0.305223, 0.08998, 0.081078, 0.072227, 0.053166, 0.37905, 0.129063]"
CC(C(N)=O)N(C)C(=O)CCc1cc(F)ccc1Br,"[-0.37306, 0.037722, 0.584714, -0.701565, -0.57533, -0.158125, -0.21408, 0.512058, -0.560334, -0.254723, -0.14975, 0.101801, -0.271953, 0.305072, -0.162979, -0.223581, -0.102866, 0.032953, -0.119146, 0.121218, 0.127491, 0.112615, 0.083893, 0.336995, 0.345221, 0.101835, 0.122027, 0.113904, 0.119597, 0.09864, 0.088838, 0.09977, 0.147795, 0.148848, 0.124486]"
NCc1ccc(-c2ccc3c(c2)OCCCO3)[nH]c1=O,"[-0.703447, 0.061543, -0.095477, -0.043721, -0.267233, 0.228455, 0.004906, -0.123687, -0.197692, 0.165677, 0.141919, -0.2276, -0.271289, 0.069901, -0.215535, 0.068245, -0.239707, -0.361795, 0.499982, -0.604663, 0.281042, 0.289896, 0.061611, 0.048776, 0.111185, 0.129085, 0.11258, 0.13639, 0.139206, 0.071586, 0.058465, 0.095377, 0.103185, 0.072657, 0.075753, 0.324422]"
CCC(C#N)CC(=O)Nc1ccccc1OC(C)C,"[-0.327021, -0.102815, 0.017032, 0.290678, -0.452887, -0.292887, 0.585737, -0.578604, -0.42595, 0.103762, -0.157312, -0.135081, -0.073132, -0.232639, 0.197209, -0.258429, 0.295663, -0.399586, -0.416082, 0.103085, 0.112245, 0.108314, 0.083417, 0.084239, 0.10517, 0.109441, 0.134172, 0.31319, 0.119973, 0.104936, 0.107231, 0.123787, 0.03102, 0.125949, 0.115025, 0.11834, 0.126619, 0.11214, 0.124049]"
O=C1NC(O)(C(F)(F)F)CC1c1cccs1,"[-0.541804, 0.56398, -0.478934, 0.310288, -0.577598, 0.659811, -0.22616, -0.236143, -0.238685, -0.265906, -0.099515, 0.01019, -0.179351, -0.113649, -0.191205, 0.066394, 0.342876, 0.412383, 0.120153, 0.131658, 0.123624, 0.131095, 0.123627, 0.15287]"
COc1ccc(-c2cnc(C(N)C(C)C)o2)c(OC)c1,"[-0.132317, -0.207104, 0.291611, -0.25499, -0.075862, -0.129266, 0.165614, -0.114142, -0.435595, 0.333131, 0.080681, -0.695448, 0.092709, -0.372424, -0.366593, -0.210232, 0.26395, -0.182723, -0.132915, -0.385818, 0.111295, 0.099418, 0.098568, 0.130951, 0.110308, 0.129742, 0.075142, 0.290769, 0.283067, 0.054405, 0.105843, 0.106086, 0.103672, 0.111064, 0.107599, 0.107253, 0.10178, 0.112491, 0.102006, 0.126271]"
NC1NCc2[nH]c3cc(Br)cc(Cl)c3c21,"[-0.73302, 0.325754, -0.479099, -0.042752, 0.16457, -0.316869, 0.193416, -0.25297, 0.129699, -0.140487, -0.241997, 0.133984, -0.103949, -0.07955, -0.182515, 0.290535, 0.283336, 0.033645, 0.250516, 0.072892, 0.081791, 0.329748, 0.143055, 0.140266]"
CCCCS(=O)(=O)N1CC(CN)OCC1(C)C,"[-0.326245, -0.070057, -0.112812, -0.317641, 1.143897, -0.576102, -0.583415, -0.356323, -0.088494, 0.154043, 0.015879, -0.695322, -0.304988, -0.020435, 0.301773, -0.423436, -0.420018, 0.10051, 0.101071, 0.100571, 0.070788, 0.066442, 0.073449, 0.086156, 0.147707, 0.129467, 0.105733, 0.066959, 0.044248, 0.076128, 0.042878, 0.282987, 0.290551, 0.066354, 0.091358, 0.117565, 0.12741, 0.117216, 0.124626, 0.1197, 0.129824]"
COc1cccc2nc(C)cc(CC(C)(C)CN)c12,"[-0.13458, -0.179828, 0.23779, -0.272294, -0.048974, -0.21459, 0.225056, -0.448441, 0.34023, -0.4053, -0.277399, 0.162493, -0.239681, 0.201425, -0.381245, -0.381242, 0.021237, -0.682458, -0.137379, 0.109122, 0.098254, 0.097918, 0.120702, 0.105381, 0.114905, 0.127721, 0.125162, 0.128087, 0.115978, 0.094582, 0.099447, 0.113612, 0.10191, 0.109441, 0.098495, 0.105463, 0.103459, 0.059395, 0.029206, 0.279283, 0.277655]"
CCC1Oc2c(Cl)c(N)cc(Cl)c2NC1=O,"[-0.319014, -0.124451, 0.0894, -0.227158, 0.134748, -0.081314, -0.079454, 0.271219, -0.6411, -0.308953, 0.088808, -0.09989, 0.02901, -0.378841, 0.512379, -0.548027, 0.100723, 0.106374, 0.100756, 0.087628, 0.091751, 0.079455, 0.333573, 0.322213, 0.145143, 0.315022]"
O=C1C=C2[C@@]3([C@@H]4[C@H]([C@H]5[C@@](C)([C@@H](C(=O)CO)CC5)CC4)C[C@H]2OC3)CC1,"[-0.504848, 0.516897, -0.307208, 0.065626, 0.043021, -0.052233, -0.027153, -0.044329, 0.14986, -0.389131, -0.154862, 0.444125, -0.469174, -0.021176, -0.529134, -0.148235, -0.156215, -0.18263, -0.150007, -0.225743, 0.157735, -0.317178, 0.00437, -0.149061, -0.257736, 0.144056, 0.061394, 0.060815, 0.060068, 0.119452, 0.113338, 0.115464, 0.095885, 0.090342, 0.092246, 0.356701, 0.070178, 0.080874, 0.07799, 0.077063, 0.08222, 0.077724, 0.077722, 0.073302, 0.091051, 0.092232, 0.064503, 0.068942, 0.070373, 0.086198, 0.089724, 0.107191, 0.107375]"
O=C1C(OC)=C[C@@]2(CC=C)C(=O)[C@@H]1[C@H](c1ccc(OC)cc1)[C@@H]2C,"[-0.438286, 0.406779, 0.101878, -0.177863, -0.131321, -0.238662, 0.019104, -0.174961, -0.017461, -0.343932, 0.431173, -0.427328, -0.246079, -0.037135, 0.050279, -0.110481, -0.21036, 0.258853, -0.217087, -0.133121, -0.246785, -0.116141, 0.008852, -0.358706, 0.101451, 0.111444, 0.099661, 0.123448, 0.099003, 0.096232, 0.090182, 0.140171, 0.130414, 0.126013, 0.07087, 0.103387, 0.128647, 0.095712, 0.096113, 0.109086, 0.120497, 0.108993, 0.062096, 0.108797, 0.115995, 0.110577]"
CC1=C(C(=O)NCc2ccccc2)C(c2cccn2C)n2nnnc2N1,"[-0.399686, 0.285708, -0.28032, 0.55194, -0.546422, -0.41292, -0.003786, 0.073538, -0.15834, -0.096784, -0.1054, -0.095408, -0.141066, 0.0839, 0.029724, -0.218287, -0.211359, -0.095668, 0.048299, -0.225076, -0.011093, -0.147093, -0.080165, -0.389891, 0.393226, -0.374367, 0.146519, 0.136164, 0.13483, 0.29165, 0.077541, 0.092841, 0.103932, 0.103244, 0.100635, 0.103685, 0.111798, 0.076048, 0.129544, 0.127137, 0.115523, 0.100839, 0.108021, 0.130933, 0.335911]"
O1C2(CNO)OCC3OC(C)(C)OC3C2OC1(C)C,"[-0.373148, 0.367606, -0.154386, -0.218014, -0.44426, -0.332659, 0.013301, 0.106476, -0.36834, 0.551436, -0.466576, -0.468555, -0.362263, 0.082835, 0.042211, -0.353803, 0.555871, -0.474477, -0.457844, 0.11896, 0.075456, 0.231492, 0.359663, 0.09626, 0.066866, 0.046969, 0.131917, 0.133538, 0.135604, 0.13592, 0.134502, 0.134137, 0.065382, 0.088169, 0.132413, 0.132915, 0.132358, 0.134331, 0.134232, 0.133503]"
CC1CCCCN1C(=O)C1(C)Sc2ccccc2NC1=O,"[-0.392918, 0.173785, -0.181168, -0.115579, -0.151371, -0.000619, -0.189779, 0.451052, -0.552091, -0.030412, -0.379181, -0.081678, -0.029208, -0.121181, -0.119015, -0.087661, -0.19428, 0.195385, -0.416088, 0.544649, -0.524258, 0.113709, 0.116544, 0.117437, 0.034632, 0.089734, 0.079026, 0.071086, 0.066635, 0.073477, 0.087539, 0.084415, 0.069389, 0.132545, 0.127577, 0.137432, 0.11982, 0.110869, 0.108942, 0.126311, 0.334497]"
CCOc1ccc(S(=O)(=O)NCC2N=c3ccccc3=N2)cc1C,"[-0.363986, 0.113653, -0.219743, 0.215954, -0.231418, -0.054427, -0.143328, 1.169124, -0.588718, -0.592425, -0.542262, -0.002022, 0.228529, -0.420206, 0.2069, -0.154501, -0.063108, -0.059188, -0.156233, 0.205957, -0.418389, -0.136552, 0.064056, -0.359097, 0.117612, 0.115126, 0.117265, 0.061723, 0.06132, 0.127114, 0.114408, 0.3187, 0.095244, 0.101146, 0.098952, 0.125724, 0.116888, 0.115403, 0.125672, 0.125124, 0.119853, 0.12332, 0.120835]"
C[C@@H]1N(C)CCc2cc(Cl)c(O)cc2[C@@]1(C)c1ccccc1,"[-0.381807, 0.123548, -0.200748, -0.227451, -0.029633, -0.173478, 0.043701, -0.202277, 0.002123, -0.124438, 0.257021, -0.480415, -0.253069, 0.040094, 0.063269, -0.372549, 0.074041, -0.145672, -0.102372, -0.1143, -0.105201, -0.130161, 0.119126, 0.111993, 0.107852, 0.045211, 0.094595, 0.077551, 0.106808, 0.056309, 0.050266, 0.091369, 0.094516, 0.122685, 0.390599, 0.129091, 0.116756, 0.110971, 0.109255, 0.102503, 0.102597, 0.101702, 0.102644, 0.095375]"
O=C1[C@]2(C)C=C[C@]3([C@H]([C@@]4(C)[C@@H](C(C)(C)[C@H](O)[C@@H](O)C4)CC3)C1)C2,"[-0.482633, 0.468657, 0.089642, -0.371382, -0.162752, -0.141964, 0.121031, -0.053622, 0.139999, -0.379281, -0.073171, 0.151481, -0.366007, -0.386151, 0.117427, -0.556131, 0.184061, -0.572426, -0.240992, -0.150279, -0.173039, -0.290263, -0.232259, 0.11187, 0.11148, 0.10961, 0.120672, 0.110195, 0.056184, 0.10714, 0.110086, 0.1093, 0.053091, 0.099085, 0.112355, 0.107437, 0.105472, 0.107597, 0.103423, 0.044997, 0.375189, 0.040767, 0.368301, 0.09009, 0.090439, 0.070728, 0.077345, 0.078888, 0.076209, 0.111328, 0.108366, 0.094413, 0.097998]"
O=C(OCC)C1=C(C)N(NC(=O)N)C2(O)C1(C)C(=O)CCC2,"[-0.543916, 0.594688, -0.296852, 0.124461, -0.365414, -0.267984, 0.225697, -0.399115, -0.113686, -0.396358, 0.716166, -0.583241, -0.756729, 0.365887, -0.554081, 0.001197, -0.349699, 0.477906, -0.465863, -0.261422, -0.10055, -0.254323, 0.057005, 0.063799, 0.114757, 0.112009, 0.11562, 0.144818, 0.134891, 0.135721, 0.287327, 0.353876, 0.354316, 0.373189, 0.124391, 0.11107, 0.123893, 0.115729, 0.119784, 0.070942, 0.082052, 0.104315, 0.103728]"
O=C(OCc1nccn1Cc1ccccc1)C1CC1(Cl)Cl,"[-0.526063, 0.611005, -0.269876, -0.007785, 0.223831, -0.450613, -0.040786, -0.126545, -0.008283, -0.076078, 0.070813, -0.150224, -0.071241, -0.109784, -0.088771, -0.151238, -0.226053, -0.281586, 0.25197, -0.098295, -0.121317, 0.102222, 0.113327, 0.117698, 0.132589, 0.096314, 0.102092, 0.100146, 0.098236, 0.102622, 0.101592, 0.10482, 0.150298, 0.162462, 0.162498]"
N1=C(N)N2[C@@H](C[C@@H]1c1ccccc1)CC[C@@H]2CCC,"[-0.589099, 0.517823, -0.710464, -0.2825, 0.151418, -0.255457, 0.149944, 0.064077, -0.142745, -0.098579, -0.121191, -0.099687, -0.15984, -0.173071, -0.176551, 0.140479, -0.192626, -0.071171, -0.326367, 0.329493, 0.315463, 0.040467, 0.095468, 0.094072, 0.047457, 0.103888, 0.100021, 0.099841, 0.100334, 0.103648, 0.092127, 0.076069, 0.087495, 0.07969, 0.041204, 0.069749, 0.081065, 0.064064, 0.062084, 0.09503, 0.098815, 0.098062]"
CC1=CC=C2NC3=C(C(C4=CC5=CC=NC5C=C4)CC(=O)NC3)N2C1,"[-0.359409, 0.031579, -0.151156, -0.441782, 0.314013, -0.359242, 0.048063, 0.010331, -0.016362, 0.093265, -0.21065, 0.089392, -0.228864, 0.126796, -0.412695, 0.104388, -0.095286, -0.167742, -0.286124, 0.578331, -0.616882, -0.418784, -0.00725, -0.097396, -0.007487, 0.099624, 0.112895, 0.096684, 0.102484, 0.122119, 0.326337, 0.080927, 0.124552, 0.13597, 0.099913, 0.113186, 0.118259, 0.111296, 0.123677, 0.125375, 0.311318, 0.067082, 0.105756, 0.053435, 0.050063]"
NCC(=O)c1cc2cc(Br)ccc2o1,"[-0.673292, -0.055299, 0.377109, -0.445795, 0.094847, -0.22303, 0.024053, -0.16097, 0.097296, -0.135929, -0.120073, -0.169151, 0.213538, -0.173217, 0.293646, 0.288851, 0.09579, 0.095678, 0.164309, 0.136871, 0.128412, 0.146356]"
COc1ccc(-n2ccnc2C2CC(=O)Nc3nc(N)ccc32)cc1,"[-0.132933, -0.211679, 0.264491, -0.197616, -0.141902, 0.132355, -0.070271, -0.12819, -0.0466, -0.433555, 0.253701, -0.034138, -0.291015, 0.604123, -0.563747, -0.436538, 0.363322, -0.530269, 0.4687, -0.690912, -0.307397, -0.052058, -0.111239, -0.130947, -0.227777, 0.097798, 0.098327, 0.111503, 0.134057, 0.129968, 0.131337, 0.11679, 0.076607, 0.131236, 0.132353, 0.326318, 0.338932, 0.345592, 0.130479, 0.102221, 0.123697, 0.124875]"
N#Cc1nc(Cl)c2cc(Br)ccc2n1,"[-0.364586, 0.236561, 0.374717, -0.405287, 0.317713, -0.057347, -0.045969, -0.146246, 0.12847, -0.090651, -0.089845, -0.121354, 0.245422, -0.389506, 0.130077, 0.135779, 0.14205]"
CC1(C)C2CC=C(C3NC(=O)c4ccccc4N3)C1C2,"[-0.384658, 0.18388, -0.384251, -0.024984, -0.144031, -0.136414, -0.025784, 0.296356, -0.47227, 0.549608, -0.588888, -0.177414, -0.068552, -0.161597, -0.053435, -0.230523, 0.251897, -0.435245, -0.065063, -0.210242, 0.107956, 0.09431, 0.110079, 0.107786, 0.107505, 0.107261, 0.062242, 0.087174, 0.08373, 0.104015, 0.017309, 0.310852, 0.112469, 0.107156, 0.10143, 0.121841, 0.301009, 0.069528, 0.085712, 0.082242]"
COc1c[nH]c(C(=O)N(C)C(C)c2nc(C)cs2)cc1=O,"[-0.13825, -0.167271, 0.074621, -0.096904, -0.218481, 0.129028, 0.435723, -0.514923, -0.154949, -0.224405, 0.135395, -0.383976, 0.13786, -0.410383, 0.279562, -0.383705, -0.304018, 0.070319, -0.330916, 0.369166, -0.546392, 0.116421, 0.095241, 0.096676, 0.121093, 0.315606, 0.120508, 0.108357, 0.116607, 0.085167, 0.122982, 0.123827, 0.125447, 0.127334, 0.127843, 0.127528, 0.168045, 0.144217]"
COc1ccc2ncc(NC(C)CCCN)c(C)c2c1,"[-0.132473, -0.209039, 0.264182, -0.199853, -0.133015, 0.165024, -0.376276, 0.012182, 0.110986, -0.439403, 0.203164, -0.397338, -0.187889, -0.162468, 0.074858, -0.703553, 0.049111, -0.358865, 0.01096, -0.302423, 0.110071, 0.098062, 0.097996, 0.129135, 0.118328, 0.087626, 0.254332, 0.047956, 0.110662, 0.116344, 0.111456, 0.075345, 0.072156, 0.070155, 0.070431, 0.055098, 0.056062, 0.276994, 0.280521, 0.120075, 0.123095, 0.119778, 0.110448]"
COc1ccc(Cl)cc1S(=O)(=O)Oc1ccccn1,"[-0.133011, -0.180662, 0.27686, -0.212619, -0.092634, 0.130512, -0.131654, -0.116193, -0.212407, 1.228911, -0.537729, -0.541419, -0.378285, 0.454464, -0.255459, -0.01578, -0.193076, 0.122586, -0.422021, 0.119556, 0.102123, 0.103545, 0.137085, 0.133535, 0.143459, 0.143961, 0.115589, 0.120403, 0.090363]"
Clc1c(C(=O)NN2Cc3c(cccc3)C2)cc([N+]([O-])=O)cc1,"[-0.088762, 0.149074, -0.083139, 0.500272, -0.520484, -0.359714, -0.055139, -0.096325, 0.043726, 0.038654, -0.150765, -0.10615, -0.105694, -0.144059, -0.088869, -0.104209, 0.050324, 0.58068, -0.383459, -0.389817, -0.086628, -0.136894, 0.290026, 0.08891, 0.105761, 0.113491, 0.104881, 0.104404, 0.115841, 0.088329, 0.101207, 0.143842, 0.138653, 0.142035]"
CCOC(=O)c1cnc(NC2CCCCO2)s1,"[-0.377129, 0.128951, -0.305196, 0.586659, -0.541738, -0.226469, 0.087262, -0.439865, 0.341788, -0.441406, 0.33742, -0.220334, -0.10716, -0.172666, 0.075955, -0.341117, 0.042385, 0.114821, 0.118515, 0.117806, 0.066281, 0.062319, 0.120371, 0.306037, 0.045532, 0.093202, 0.09801, 0.078627, 0.075932, 0.087133, 0.073419, 0.045053, 0.069602]"
CCOC(=O)COc1ncc(Cl)c(N)c1Cl,"[-0.363754, 0.125155, -0.301308, 0.598113, -0.522067, -0.081812, -0.222959, 0.356991, -0.428497, 0.049794, -0.040072, -0.105078, 0.246571, -0.610433, -0.127941, -0.063004, 0.115943, 0.115852, 0.115496, 0.068271, 0.065109, 0.114779, 0.115908, 0.108001, 0.33951, 0.331431]"
CSc1c(C#N)c(=O)[nH]c2sc(C#N)c(N)c12,"[-0.35419, 0.007573, 0.103141, -0.166346, 0.286256, -0.42602, 0.538249, -0.535345, -0.32652, 0.198715, 0.072913, -0.21929, 0.292858, -0.465626, 0.298303, -0.585321, -0.160886, 0.164766, 0.141402, 0.145135, 0.349271, 0.343116, 0.297846]"
Cc1cc2c(N)nc(=O)n(CCN3CCOCC3)c2s1,"[-0.35891, 0.091972, -0.213634, -0.176392, 0.490665, -0.632808, -0.621036, 0.641828, -0.597125, -0.161042, -0.037757, -0.056506, -0.210107, -0.072907, 0.038348, -0.298356, 0.044122, -0.076589, 0.138155, 0.002195, 0.125674, 0.136992, 0.123849, 0.136063, 0.347946, 0.35169, 0.096778, 0.084758, 0.070849, 0.068298, 0.059407, 0.083629, 0.075165, 0.049382, 0.07192, 0.047545, 0.056338, 0.079599]"
CC1Oc2ccc(-c3csc4ncc(CN)n34)cc2N(C)C1=O,"[-0.397096, 0.127268, -0.259082, 0.176897, -0.193317, -0.128617, 0.03308, 0.150754, -0.276628, 0.058393, 0.212186, -0.476111, -0.093319, 0.074853, 0.031673, -0.684039, -0.077468, -0.205648, 0.067414, -0.08567, -0.21308, 0.452041, -0.563211, 0.136505, 0.124867, 0.13699, 0.093538, 0.145777, 0.123977, 0.186126, 0.125293, 0.069873, 0.053691, 0.279005, 0.296718, 0.127857, 0.119972, 0.119893, 0.128645]"
Cc1cc(C(=N)N)c2ccc(Cl)c(Cl)c2n1,"[-0.41218, 0.354185, -0.229368, 0.017709, 0.512602, -0.766894, -0.698679, -0.001976, -0.102289, -0.1421, 0.099399, -0.097746, 0.017335, -0.085124, 0.164055, -0.405423, 0.13514, 0.133071, 0.132517, 0.133304, 0.319798, 0.335157, 0.341062, 0.112677, 0.133771]"
O=C1Cc2c(I)cc(Cl)nc2N1,"[-0.527243, 0.603927, -0.304687, -0.057077, 0.077762, -0.037193, -0.269067, 0.320366, -0.113556, -0.447074, 0.378443, -0.43742, 0.154195, 0.154442, 0.149771, 0.354412]"
COC(=O)c1c2oc3c(C(=O)OC)cccc3nc-2cc(N)c1=O,"[-0.125008, -0.245822, 0.625192, -0.517216, -0.3157, 0.224907, -0.124059, 0.178909, -0.1485, 0.587279, -0.510682, -0.250617, -0.126595, -0.080095, -0.100111, -0.125239, 0.124648, -0.350805, 0.208997, -0.342694, 0.231991, -0.581279, 0.369606, -0.457206, 0.105144, 0.107176, 0.113373, 0.108073, 0.112593, 0.105066, 0.12119, 0.119044, 0.128821, 0.14413, 0.344407, 0.341082]"
CCOC(=O)C1OCCN1C(=O)OCc1ccccc1,"[-0.374331, 0.1251, -0.287477, 0.534052, -0.508254, 0.155731, -0.297326, 0.0515, -0.042278, -0.264981, 0.668041, -0.591828, -0.299814, 0.039752, 0.06555, -0.151553, -0.09434, -0.106002, -0.092875, -0.135971, 0.116554, 0.118619, 0.121372, 0.073083, 0.066099, 0.091792, 0.079152, 0.064964, 0.094281, 0.082577, 0.085107, 0.082784, 0.110059, 0.105105, 0.104535, 0.102624, 0.108599]"
Fc1ccc(C2SC3(CCNCC3)c3ccccc32)cc1,"[-0.171145, 0.295339, -0.225792, -0.11477, 0.05118, -0.035048, -0.209016, 0.142255, -0.207043, 0.033639, -0.453554, 0.017784, -0.215648, 0.006763, -0.13555, -0.101551, -0.103106, -0.134342, 0.037036, -0.103401, -0.227067, 0.139284, 0.112329, 0.093859, 0.095357, 0.090922, 0.05105, 0.043891, 0.244172, 0.070931, 0.060466, 0.083343, 0.086733, 0.104595, 0.106892, 0.106545, 0.113891, 0.107415, 0.141364]"
COc1cc(C)c(Cl)c(C)c1C(N)C1CCCN1,"[-0.127069, -0.199619, 0.209918, -0.309565, 0.125921, -0.364105, -0.005283, -0.131754, 0.096639, -0.375192, -0.112729, 0.137469, -0.672656, 0.12418, -0.177949, -0.144441, 0.007429, -0.455843, 0.094891, 0.093969, 0.107084, 0.121278, 0.122216, 0.117291, 0.117115, 0.113766, 0.116203, 0.109232, 0.036439, 0.276601, 0.260689, 0.050245, 0.072385, 0.073032, 0.070399, 0.065152, 0.050153, 0.065686, 0.240824]"
P(=O)(OCC)(OCC)c1c(=O)oc2c(cc(O)cc2)c1,"[1.230988, -0.766695, -0.450231, 0.16122, -0.380564, -0.420265, 0.136454, -0.358105, -0.387548, 0.599443, -0.510117, -0.248826, 0.238188, -0.012771, -0.23718, 0.309869, -0.507113, -0.192732, -0.177631, 0.040763, 0.072712, 0.062, 0.117251, 0.122449, 0.11839, 0.068883, 0.055978, 0.108472, 0.125219, 0.113652, 0.142916, 0.408776, 0.134942, 0.146347, 0.134869]"
CC(C)NCC(O)COc1cccc2c1CC=CC2,"[-0.385881, 0.251482, -0.387479, -0.458089, -0.06791, 0.204282, -0.557205, -0.018561, -0.225217, 0.210171, -0.258991, -0.074802, -0.203745, 0.07689, -0.049173, -0.127714, -0.123321, -0.121666, -0.143251, 0.106052, 0.108823, 0.105679, 0.010043, 0.107043, 0.113102, 0.111299, 0.228152, 0.044655, 0.073479, 0.065197, 0.373919, 0.075327, 0.068453, 0.117201, 0.101747, 0.106005, 0.087869, 0.091472, 0.09345, 0.091874, 0.090074, 0.089264]"
CC(C)(C)S(=O)(=O)c1ccsc1S(C)(=O)=O,"[-0.391184, 0.149773, -0.382051, -0.389169, 1.019281, -0.563491, -0.573687, -0.073295, -0.11712, -0.150393, 0.179533, -0.197068, 1.163452, -0.529355, -0.559194, -0.587186, 0.133299, 0.129345, 0.111894, 0.1289, 0.126506, 0.135042, 0.114388, 0.131318, 0.129226, 0.130693, 0.171153, 0.179765, 0.202221, 0.177403]"
COc1ccc(C(C)(C#N)N2CCOCC2)c(OC)c1,"[-0.132707, -0.208893, 0.295148, -0.257566, -0.081002, -0.134537, 0.231745, -0.420962, 0.269083, -0.453242, -0.236994, -0.069666, 0.041305, -0.299488, 0.043964, -0.079969, 0.257584, -0.175186, -0.128945, -0.384205, 0.112515, 0.098029, 0.099156, 0.129481, 0.104531, 0.122298, 0.132626, 0.132538, 0.082076, 0.063977, 0.077661, 0.054164, 0.077379, 0.052946, 0.088276, 0.060908, 0.109013, 0.102245, 0.099731, 0.124984]"
COc1cc2nn(-c3ccccc3)nc2c2nonc12,"[-0.13425, -0.171734, 0.23111, -0.298078, 0.165251, -0.317464, 0.262858, 0.130241, -0.156514, -0.074409, -0.100641, -0.074541, -0.159207, -0.271398, 0.055806, 0.106233, -0.202549, 0.085029, -0.185982, 0.051183, 0.103012, 0.104881, 0.119501, 0.153644, 0.122483, 0.113813, 0.109412, 0.111447, 0.120863]"
CN(C)C(=O)c1cc2c(s1)C(O)=NS2(=O)=O,"[-0.239036, -0.04352, -0.225843, 0.457388, -0.550179, -0.08021, -0.108006, -0.120237, -0.153427, 0.21384, 0.534441, -0.447879, -0.613755, 1.196186, -0.548552, -0.544993, 0.110679, 0.101599, 0.124446, 0.124604, 0.111354, 0.107464, 0.16009, 0.433546]"
O=C(Nc1ccc(Cl)cc1)N1CCCN2CCCN=C12,"[-0.565701, 0.638767, -0.441273, 0.252435, -0.184849, -0.150773, 0.132358, -0.15897, -0.148349, -0.181668, -0.276287, -0.00704, -0.182772, -0.023361, -0.189915, -0.01221, -0.192103, 0.044837, -0.505743, 0.414084, 0.274883, 0.129369, 0.126272, 0.129988, 0.129966, 0.066861, 0.097718, 0.093783, 0.099986, 0.060401, 0.077894, 0.065684, 0.081294, 0.085352, 0.093065, 0.065454, 0.060564]"
O=C(c1cccs1)c1conc1C(=O)c1ccco1,"[-0.452024, 0.436739, -0.138349, -0.094939, -0.111453, -0.157862, 0.130076, -0.184603, 0.086615, -0.011867, -0.197244, 0.075783, 0.338834, -0.417742, 0.067554, -0.148833, -0.196316, 0.080881, -0.120166, 0.129906, 0.132247, 0.158313, 0.150155, 0.155099, 0.157358, 0.131838]"
O=C1NC(=O)C(c2ccccc2)(N2CCCCC2)N1,"[-0.584807, 0.705441, -0.488524, 0.521246, -0.485594, 0.185122, 0.013666, -0.123809, -0.089508, -0.095698, -0.093444, -0.124682, -0.259538, -0.021249, -0.147901, -0.116456, -0.137466, -0.017543, -0.533926, 0.363932, 0.105681, 0.105973, 0.100388, 0.105927, 0.105679, 0.062896, 0.069504, 0.076676, 0.06616, 0.066701, 0.064718, 0.072793, 0.081073, 0.063044, 0.055629, 0.327898]"
CCC(CC)(CN)N1CCC(N2CCOCC2)C1,"[-0.316564, -0.155308, 0.162584, -0.138095, -0.322813, 0.00025, -0.678117, -0.247858, -0.016078, -0.199051, 0.11478, -0.242299, -0.073122, 0.040891, -0.296226, 0.043244, -0.074568, -0.079364, 0.104772, 0.097921, 0.102148, 0.073247, 0.070668, 0.071818, 0.066948, 0.099031, 0.102133, 0.100001, 0.058831, 0.066644, 0.273342, 0.267578, 0.046455, 0.060752, 0.085333, 0.082755, 0.030139, 0.052667, 0.081026, 0.047605, 0.073588, 0.047199, 0.073662, 0.052311, 0.078564, 0.056973, 0.053602]"
COC1CC(NC(C)=O)C(OC(=O)c2ccccc2)C(CO)O1,"[-0.126361, -0.296175, 0.360357, -0.289318, 0.117359, -0.460505, 0.638115, -0.481991, -0.619404, 0.09029, -0.300728, 0.57158, -0.523981, -0.067702, -0.091285, -0.100411, -0.070327, -0.097486, -0.088283, 0.097054, 0.052206, -0.536353, -0.356888, 0.079683, 0.086298, 0.106624, 0.031843, 0.116056, 0.117187, 0.078732, 0.300532, 0.150597, 0.152264, 0.148328, 0.068471, 0.116419, 0.111847, 0.108396, 0.111745, 0.115242, 0.064577, 0.08674, 0.067243, 0.361415]"
O=c1oc(-c2nc3c(n2C)cccc3)nn1C(=O)C,"[-0.490068, 0.659785, -0.260619, 0.309749, 0.179262, -0.427724, 0.145923, 0.088806, -0.002431, -0.216087, -0.187044, -0.083752, -0.112564, -0.147828, -0.305964, -0.129231, 0.620816, -0.485598, -0.482527, 0.117049, 0.116997, 0.130852, 0.121699, 0.10882, 0.110021, 0.129819, 0.162665, 0.166086, 0.163086]"
CC(C)n1ncn(-c2ccc(Br)cc2)c1=O,"[-0.382729, 0.215161, -0.389387, -0.05974, -0.28982, 0.084067, -0.164961, 0.202186, -0.173152, -0.120155, 0.1019, -0.142191, -0.119912, -0.157592, 0.523463, -0.556697, 0.116945, 0.114952, 0.122785, 0.060848, 0.122837, 0.117088, 0.119356, 0.134377, 0.128911, 0.128189, 0.129101, 0.134168]"
O=c1cc(O)n(-c2ccccc2)c(=O)n1-c1ccccc1,"[-0.534449, 0.569087, -0.543144, 0.483117, -0.470558, -0.240996, 0.187921, -0.158357, -0.086183, -0.098717, -0.089679, -0.16185, 0.603788, -0.538399, -0.276724, 0.190443, -0.1623, -0.091441, -0.101372, -0.092351, -0.15898, 0.181612, 0.42755, 0.133204, 0.109916, 0.10522, 0.108867, 0.126214, 0.129144, 0.107292, 0.104259, 0.107779, 0.130089]"
CC(=O)Oc1cc2c(cc1OC(C)=O)C1C=CC2C1,"[-0.500011, 0.70226, -0.542963, -0.296171, 0.154174, -0.239486, 0.048547, 0.044011, -0.233897, 0.155105, -0.292053, 0.70159, -0.501049, -0.535892, -0.003728, -0.153993, -0.154173, -0.007075, -0.183356, 0.166658, 0.15933, 0.154016, 0.1414, 0.143213, 0.162674, 0.155152, 0.165296, 0.085955, 0.121004, 0.120206, 0.086405, 0.087263, 0.089588]"
COc1ccc(CCn2cnnc2CN)cc1OC,"[-0.13056, -0.198969, 0.147541, -0.218971, -0.161643, 0.096318, -0.190638, -0.024175, -0.043736, 0.058853, -0.286571, -0.327586, 0.206719, 0.000344, -0.66982, -0.295231, 0.164493, -0.197847, -0.128175, 0.096948, 0.109757, 0.096101, 0.119584, 0.108247, 0.093918, 0.099405, 0.082637, 0.094711, 0.126994, 0.082309, 0.089958, 0.291359, 0.287546, 0.119076, 0.095618, 0.09437, 0.111114]"
COc1cc2c(c(OC)c1OC(C)C)CNC(C)C2,"[-0.135759, -0.184687, 0.17216, -0.311953, 0.092707, -0.100716, 0.106241, -0.220225, -0.131099, 0.042355, -0.279804, 0.294475, -0.412318, -0.393119, 0.007214, -0.457731, 0.208144, -0.386538, -0.21477, 0.097482, 0.095958, 0.107445, 0.11728, 0.085254, 0.101055, 0.093748, 0.021374, 0.120141, 0.10688, 0.120839, 0.114388, 0.111815, 0.119217, 0.074745, 0.042211, 0.249352, 0.015307, 0.109909, 0.107157, 0.112337, 0.090213, 0.091312]"
CC(=O)c1oc2cc(C)nc(C)c2c1Br,"[-0.466947, 0.487945, -0.468572, 0.031776, -0.159332, 0.274383, -0.319213, 0.344895, -0.405739, -0.450008, 0.333735, -0.412823, -0.164792, 0.00052, -0.009264, 0.14384, 0.150109, 0.143192, 0.162684, 0.130557, 0.130195, 0.129765, 0.129087, 0.135548, 0.128459]"
CCOC(=O)C1C(=O)OC2(CCCCC2)C1C(=O)OCC,"[-0.366199, 0.119879, -0.28077, 0.619688, -0.523824, -0.273208, 0.617547, -0.511582, -0.298369, 0.298325, -0.231446, -0.1115, -0.128362, -0.115058, -0.220184, -0.218474, 0.601004, -0.521562, -0.286509, 0.119446, -0.363833, 0.119034, 0.116733, 0.118609, 0.068568, 0.070675, 0.150594, 0.100432, 0.093214, 0.075622, 0.072704, 0.070657, 0.067618, 0.075463, 0.071622, 0.095778, 0.098334, 0.122091, 0.071316, 0.06439, 0.119449, 0.117366, 0.11472]"
s1c2n(Cc3ccccc3)c(=O)n(O)c(=O)c2c(C)c1,"[0.081744, 0.116705, -0.161946, -0.051839, 0.068909, -0.154805, -0.089776, -0.103089, -0.08808, -0.139726, 0.550867, -0.538886, -0.069333, -0.375732, 0.483382, -0.50176, -0.238475, 0.17621, -0.362069, -0.28776, 0.095415, 0.117182, 0.10503, 0.106105, 0.105899, 0.107, 0.113048, 0.38995, 0.128627, 0.127794, 0.120454, 0.168955]"
O=C1C(Nc2ccccc2I)CCN1C1CC1,"[-0.551656, 0.460888, 0.050902, -0.400695, 0.212578, -0.205835, -0.07538, -0.133365, -0.105569, -0.052324, -0.089733, -0.206087, -0.018641, -0.160031, 0.101958, -0.243282, -0.265057, 0.083226, 0.25791, 0.116971, 0.108099, 0.107956, 0.115093, 0.09405, 0.100163, 0.067882, 0.072863, 0.066054, 0.132214, 0.120426, 0.122296, 0.116128]"
CC(C)C(C)n1c(C(F)(F)F)nc2cc(N)ccc12,"[-0.362799, 0.069913, -0.363691, 0.135832, -0.382528, -0.086994, 0.067607, 0.727653, -0.245703, -0.222254, -0.243447, -0.432759, 0.171938, -0.306394, 0.296002, -0.681981, -0.215584, -0.149089, 0.0712, 0.105112, 0.113411, 0.102481, 0.053888, 0.111004, 0.10789, 0.106178, 0.053968, 0.1272, 0.128579, 0.115954, 0.140338, 0.321906, 0.328112, 0.123663, 0.113393]"
C=CC[C@@H](N)c1nc(-c2c(O)cc(O)cc2O)cs1,"[-0.358127, -0.023532, -0.181121, 0.159566, -0.699563, 0.165045, -0.395393, 0.218168, -0.266414, 0.353918, -0.49608, -0.449051, 0.381595, -0.510082, -0.444747, 0.336552, -0.476634, -0.283876, 0.045416, 0.141102, 0.1347, 0.093028, 0.10041, 0.099242, 0.061304, 0.294842, 0.303116, 0.359052, 0.158206, 0.424989, 0.158724, 0.426147, 0.169498]"
Cn1c(C2(C)CCNC2)nc2cccc(Cl)c12,"[-0.225803, -0.021718, 0.263849, 0.105028, -0.388028, -0.211881, 0.021156, -0.441215, -0.035961, -0.48054, 0.1609, -0.170746, -0.093743, -0.188407, 0.082541, -0.11963, 0.003673, 0.112929, 0.112638, 0.122765, 0.10909, 0.120678, 0.118292, 0.089311, 0.084791, 0.051969, 0.068916, 0.239815, 0.079323, 0.067835, 0.123135, 0.109847, 0.129193]"
COc1cc2ccnc(CC(C)(C)CN)c2cc1OC,"[-0.137322, -0.225477, 0.170667, -0.249087, 0.106369, -0.20767, 0.068089, -0.377259, 0.242155, -0.258167, 0.203898, -0.384085, -0.387326, 0.008734, -0.693371, -0.019687, -0.219365, 0.148551, -0.229478, -0.130861, 0.094279, 0.107621, 0.093209, 0.138106, 0.123538, 0.083895, 0.090848, 0.09846, 0.106663, 0.106321, 0.10318, 0.107647, 0.102616, 0.109809, 0.059369, 0.057272, 0.284713, 0.280252, 0.13115, 0.10676, 0.092873, 0.09211]"
Clc1c(Cl)cc2n([C@@H]3O[C@H](CO)[C@@H](O)C3)c(Cl)nc2c1,"[-0.107116, 0.083419, 0.09469, -0.102715, -0.223613, 0.110947, -0.174962, 0.315525, -0.34454, 0.085684, 0.052938, -0.543929, 0.210232, -0.565769, -0.312968, 0.332671, -0.022823, -0.466686, 0.173434, -0.19844, 0.142381, 0.068347, 0.064803, 0.050904, 0.072133, 0.374789, 0.056475, 0.378129, 0.127791, 0.114596, 0.153673]"
N=C(N)CCOc1c(F)cc(F)cc1Br,"[-0.799423, 0.550389, -0.682267, -0.279506, 0.083911, -0.242555, 0.058797, 0.24074, -0.122456, -0.346687, 0.335345, -0.150937, -0.285308, 0.056959, -0.058811, 0.307378, 0.328497, 0.296878, 0.104043, 0.118378, 0.078468, 0.066877, 0.181192, 0.160095]"
COc1ncc(C2CNCCCO2)c(C2CC2)n1,"[-0.127852, -0.235423, 0.550158, -0.475711, 0.125046, -0.14356, 0.162626, -0.059812, -0.428452, 0.024162, -0.194956, 0.065239, -0.305912, 0.268336, -0.076536, -0.210925, -0.217718, -0.486353, 0.100513, 0.109563, 0.100262, 0.101104, 0.050979, 0.05807, 0.072417, 0.242652, 0.045639, 0.064299, 0.073796, 0.085388, 0.04474, 0.062953, 0.095827, 0.113205, 0.116979, 0.116199, 0.113061]"
CC1(C)CC1(C(=O)O)c1ccccc1Br,"[-0.384368, 0.238238, -0.381783, -0.305882, -0.102121, 0.649695, -0.561487, -0.537875, 0.032955, -0.106833, -0.097674, -0.078937, -0.14139, 0.066222, -0.117733, 0.117519, 0.11375, 0.115234, 0.120084, 0.116069, 0.112633, 0.135717, 0.128159, 0.418138, 0.112667, 0.108426, 0.109219, 0.121355]"
COCCN1C=NC2C(=O)NC(Nc3ccc(Cl)cc3)=NC(=O)C12,"[-0.132295, -0.253454, 0.029855, -0.064092, -0.144537, 0.195908, -0.458015, 0.013743, 0.565814, -0.496914, -0.496259, 0.571459, -0.434393, 0.204629, -0.142268, -0.142293, 0.155137, -0.129738, -0.135691, -0.162219, -0.601806, 0.560538, -0.4968, -0.043619, 0.078227, 0.09983, 0.077608, 0.050736, 0.051204, 0.076746, 0.099535, 0.114816, 0.108397, 0.318296, 0.326373, 0.130642, 0.136491, 0.13361, 0.140067, 0.094732]"
CCn1c(C2NC(=O)c3cccc(C)c3N2)nc2ccccc12,"[-0.358376, 0.034129, -0.085733, 0.220912, 0.234406, -0.455234, 0.556804, -0.574218, -0.157676, -0.080091, -0.140293, -0.127849, 0.05386, -0.360924, 0.17614, -0.437255, -0.459769, 0.14792, -0.151415, -0.115022, -0.097315, -0.180896, 0.079628, 0.121287, 0.114121, 0.120601, 0.074133, 0.088366, 0.03357, 0.312034, 0.114966, 0.109409, 0.109082, 0.120146, 0.126515, 0.111044, 0.277289, 0.123261, 0.103434, 0.104528, 0.114479]"
COc1nc(SC)nc(C)c1I,"[-0.113277, -0.209111, 0.439597, -0.479844, 0.361803, -0.044999, -0.347323, -0.4408, 0.357681, -0.403978, -0.236671, -0.041884, 0.104312, 0.109884, 0.10441, 0.138733, 0.155179, 0.138175, 0.137866, 0.135229, 0.135018]"
Nc1c(S(=O)(=O)O)cc2c(N)cccc2c1O,"[-0.635449, 0.217528, -0.242253, 1.288297, -0.603642, -0.584745, -0.64897, -0.111904, -0.047305, 0.289821, -0.648718, -0.278751, -0.042527, -0.223097, -0.006686, 0.138142, -0.473421, 0.329838, 0.33687, 0.459871, 0.111823, 0.325416, 0.337925, 0.121548, 0.104478, 0.094646, 0.391264]"
CC(Nc1ccc(Cl)cc1)(C(N)=O)C1CCCC1,"[-0.404237, 0.156046, -0.475234, 0.240371, -0.172486, -0.145824, 0.135537, -0.160906, -0.154113, -0.167935, 0.567458, -0.685693, -0.583576, -0.030595, -0.1586, -0.113927, -0.112539, -0.145712, 0.126644, 0.116009, 0.121718, 0.257368, 0.12155, 0.12413, 0.128591, 0.123413, 0.341225, 0.361351, 0.065442, 0.074275, 0.067348, 0.063807, 0.06203, 0.06307, 0.061268, 0.06755, 0.065176]"
Cc1n[nH]c(=O)nc1SCC(=O)NC(C)c1ccccc1,"[-0.398309, 0.175516, -0.162823, -0.229216, 0.644509, -0.579771, -0.449237, 0.178153, 0.02697, -0.281145, 0.570281, -0.575947, -0.435402, 0.18058, -0.383774, 0.047837, -0.150928, -0.092983, -0.11005, -0.089802, -0.139195, 0.134597, 0.136517, 0.142938, 0.326589, 0.147809, 0.162854, 0.262745, 0.069215, 0.114144, 0.120357, 0.117292, 0.109227, 0.103252, 0.102196, 0.105976, 0.099028]"
FC(F)(F)c1c([N+]([O-])=O)cc2c([nH]c(C(O)(O)O)c2)c1,"[-0.252375, 0.767654, -0.246219, -0.249893, -0.158523, 0.030596, 0.572179, -0.402938, -0.368284, -0.131405, 0.03595, 0.189422, -0.293805, 0.066834, 0.752346, -0.653905, -0.642153, -0.650949, -0.265655, -0.162812, 0.144833, 0.335426, 0.429167, 0.425899, 0.42731, 0.158965, 0.142335]"
Clc1ccc(C2c3c(cccc3)Cc3nnnn3C2)cc1,"[-0.140506, 0.15554, -0.151353, -0.124163, 0.069752, -0.058778, 0.015941, 0.060086, -0.144423, -0.097365, -0.094666, -0.135743, -0.238962, 0.270938, -0.338262, -0.086405, -0.166976, 0.072126, -0.066696, -0.123135, -0.152297, 0.129098, 0.120936, 0.082016, 0.113107, 0.108323, 0.109257, 0.100005, 0.13621, 0.126261, 0.098942, 0.105177, 0.117425, 0.128593]"
S(c1nc(/C=C/c2ccccc2)ccn1)CC#N,"[-0.039857, 0.346261, -0.428245, 0.316543, -0.179762, -0.082387, 0.091751, -0.138027, -0.092168, -0.09741, -0.095019, -0.140132, -0.251883, 0.162525, -0.39986, -0.19117, 0.349627, -0.450424, 0.121891, 0.108241, 0.110653, 0.107027, 0.107526, 0.106753, 0.110404, 0.138169, 0.096608, 0.157284, 0.155082]"
COc1cc(C(=O)C(C#N)C#N)cc(OC)c1OC,"[-0.13301, -0.221815, 0.173526, -0.221797, -0.02164, 0.438789, -0.400216, -0.132645, 0.313423, -0.400723, 0.303295, -0.393088, -0.238793, 0.189005, -0.182358, -0.129766, 0.044341, -0.196032, -0.145615, 0.092802, 0.109843, 0.096847, 0.144443, 0.172691, 0.129599, 0.102931, 0.09537, 0.100526, 0.10161, 0.09608, 0.112377]"
COc1ccccc1Cc1noc(NC(C)(C)C)n1,"[-0.128862, -0.203487, 0.206193, -0.243095, -0.078606, -0.139004, -0.125849, 0.008993, -0.222512, 0.369088, -0.342851, -0.118929, 0.544492, -0.458843, 0.406982, -0.414255, -0.42406, -0.426803, -0.595437, 0.093739, 0.108783, 0.096653, 0.115993, 0.104409, 0.103737, 0.105468, 0.118433, 0.124296, 0.322232, 0.119371, 0.12913, 0.120462, 0.122613, 0.120393, 0.119034, 0.119462, 0.1183, 0.124335]"
C[C@H]1N(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@]1(C)O,"[-0.375152, 0.0818, -0.159886, 0.117438, -0.297119, 0.161123, -0.115055, -0.201738, 0.189668, -0.136063, 0.406688, -0.517612, -0.289997, 0.675248, -0.560877, -0.579056, 0.070014, -0.022457, 0.075663, -0.248657, -0.24413, -0.118266, 0.349535, -0.438678, -0.592818, 0.114252, 0.115357, 0.111843, 0.065041, 0.116416, 0.145529, 0.416642, 0.112344, 0.085315, 0.129686, 0.133438, 0.125071, 0.133483, 0.101027, 0.089377, 0.123944, 0.131227, 0.129053, 0.391337]"
COc1ccccc1Oc1ncnc(-c2ccccc2)c1N,"[-0.12958, -0.192677, 0.158173, -0.22071, -0.091192, -0.111859, -0.185675, 0.150651, -0.231138, 0.34531, -0.446977, 0.235265, -0.41743, 0.143056, 0.043703, -0.132887, -0.093466, -0.099855, -0.093324, -0.125625, 0.077421, -0.616352, 0.100938, 0.111041, 0.09758, 0.123818, 0.107998, 0.104231, 0.137056, 0.078614, 0.109954, 0.10642, 0.104817, 0.106439, 0.109429, 0.318972, 0.317859]"
COc1c(Br)c(C(=O)N2CC(C)CC(C)C2)nn1C,"[-0.128495, -0.219933, 0.214508, -0.167656, -0.036208, 0.027751, 0.469257, -0.564329, -0.162416, -0.062946, 0.063029, -0.361266, -0.195748, 0.064674, -0.361426, -0.047687, -0.327474, 0.131532, -0.236758, 0.116296, 0.096301, 0.100219, 0.072146, 0.07802, 0.049968, 0.105911, 0.103573, 0.109257, 0.076649, 0.077017, 0.054322, 0.105396, 0.104527, 0.10782, 0.087559, 0.073249, 0.120817, 0.141619, 0.120923]"
s1c(-c2nc(C3CCCCC3)c(=O)n3c2CCC3)ncc1,"[0.058582, 0.138934, 0.013567, -0.299886, 0.104789, -0.020801, -0.146641, -0.122561, -0.123725, -0.125626, -0.145393, 0.401776, -0.537934, -0.07849, 0.171559, -0.182181, -0.131289, -0.014324, -0.35257, 0.028701, -0.236972, 0.067594, 0.070961, 0.07151, 0.067785, 0.06525, 0.067913, 0.062583, 0.066183, 0.068197, 0.0738, 0.071466, 0.109127, 0.109447, 0.089858, 0.089272, 0.087668, 0.088895, 0.111339, 0.161638]"
Cc1[nH]ccc1C(=O)NCC1(N(C)CCO)CCCCC1,"[-0.39969, 0.246319, -0.269291, -0.048169, -0.237555, -0.214482, 0.548411, -0.587116, -0.403687, -0.055598, 0.18866, -0.203211, -0.228412, -0.080438, 0.093994, -0.559986, -0.196061, -0.115153, -0.119692, -0.113257, -0.198912, 0.122072, 0.119153, 0.14048, 0.311549, 0.109561, 0.127016, 0.259676, 0.086549, 0.067699, 0.077451, 0.101699, 0.101819, 0.070838, 0.061067, 0.042076, 0.066698, 0.368853, 0.082914, 0.082704, 0.067333, 0.071699, 0.061378, 0.061405, 0.066983, 0.061705, 0.080646, 0.082301]"
O=C(c1ccco1)N(c1ccccc1)S(=O)(=O)c1ccccc1,"[-0.515392, 0.489042, 0.061661, -0.158181, -0.196169, 0.056409, -0.117688, -0.38224, 0.176862, -0.15999, -0.07803, -0.094217, -0.077137, -0.138995, 1.155299, -0.544426, -0.547947, -0.119821, -0.071885, -0.086374, -0.059933, -0.084273, -0.067127, 0.154549, 0.149276, 0.119564, 0.124002, 0.103335, 0.102337, 0.102375, 0.118858, 0.123911, 0.115464, 0.11172, 0.116082, 0.119078]"
CC(=O)N[C@@H](C(=O)N(C)C(C)C)[C@H]1C[C@@H](C(=O)O)C[C@H]1N=C(N)N,"[-0.471683, 0.635025, -0.611971, -0.454879, 0.043476, 0.430065, -0.601276, -0.131859, -0.218603, 0.204989, -0.389649, -0.388866, -0.047239, -0.175599, -0.101367, 0.656295, -0.524572, -0.564757, -0.211673, 0.166875, -0.55852, 0.629142, -0.724899, -0.712295, 0.147329, 0.141687, 0.149265, 0.274233, 0.069321, 0.106414, 0.098171, 0.108398, 0.06453, 0.107487, 0.118165, 0.114807, 0.114374, 0.120829, 0.107964, 0.072833, 0.090281, 0.083193, 0.095975, 0.415252, 0.077393, 0.089292, 0.035988, 0.326723, 0.325225, 0.336655, 0.332054]"
O=S(=O)(Nc1ccon1)c1ccc(Br)c(Cl)c1,"[-0.557466, 1.191665, -0.528066, -0.543151, 0.36666, -0.33217, 0.072831, -0.038381, -0.330047, -0.099248, -0.063107, -0.104579, 0.066322, -0.072991, 0.112919, -0.082356, -0.126009, 0.341325, 0.172942, 0.134273, 0.133263, 0.138787, 0.146587]"
CSc1nc(=NC(=O)c2cccnc2)ss1,"[-0.345212, 0.069234, 0.169415, -0.362348, 0.400151, -0.468658, 0.564808, -0.499289, -0.097029, -0.035556, -0.147984, 0.112366, -0.340877, 0.103208, -0.037161, 0.019229, 0.151401, 0.16501, 0.149795, 0.119395, 0.12459, 0.089698, 0.095815]"
O=C(C1C(O)(C)CC2=NN=C(C)C2C1c1ccc(OC)cc1)C,"[-0.482303, 0.543876, -0.223983, 0.39879, -0.579874, -0.448624, -0.305747, 0.252439, -0.299189, -0.306927, 0.292046, -0.402506, -0.169541, -0.007582, 0.03469, -0.103906, -0.19926, 0.258516, -0.216575, -0.132959, -0.238649, -0.119712, -0.485222, 0.100087, 0.391727, 0.130575, 0.129394, 0.126516, 0.127897, 0.127947, 0.138637, 0.137014, 0.127631, 0.129346, 0.062939, 0.110229, 0.130054, 0.096766, 0.110076, 0.095296, 0.11835, 0.106766, 0.155818, 0.156659, 0.132478]"
CCN1CCc2nc3cc(C)cc(C)c3c(CN)c2C1,"[-0.351137, 0.023167, -0.224935, -0.023163, -0.228368, 0.247133, -0.435868, 0.213446, -0.251647, 0.175512, -0.369915, -0.233215, 0.130765, -0.37271, -0.091536, 0.031377, 0.015018, -0.665159, -0.076783, -0.071204, 0.108806, 0.102973, 0.105703, 0.066315, 0.04092, 0.067315, 0.070374, 0.096664, 0.105463, 0.118725, 0.117289, 0.118272, 0.119051, 0.111364, 0.118394, 0.120185, 0.12257, 0.073795, 0.068112, 0.280453, 0.272476, 0.078175, 0.075829]"
COc1cn(-c2ccccc2)nc1C(=O)N1CCC2(CC1)CC(=O)N2,"[-0.127818, -0.17861, 0.136676, -0.244146, 0.159837, 0.152798, -0.185277, -0.078176, -0.118408, -0.076721, -0.165715, -0.289568, -0.043571, 0.479611, -0.564453, -0.157008, -0.011459, -0.23217, 0.297758, -0.23302, -0.017244, -0.370525, 0.588581, -0.574053, -0.500527, 0.111938, 0.098294, 0.101579, 0.14384, 0.119623, 0.109464, 0.106413, 0.111404, 0.11895, 0.094008, 0.071026, 0.098628, 0.108474, 0.105524, 0.100341, 0.063925, 0.083135, 0.137339, 0.139314, 0.329988]"
S(=O)(=O)(NCC(F)(F)C)c1ccc(N)cc1,"[1.167377, -0.594978, -0.583196, -0.537814, -0.122639, 0.570668, -0.240661, -0.249509, -0.510371, -0.173242, -0.044981, -0.233247, 0.335129, -0.666526, -0.232263, -0.055445, 0.32592, 0.112986, 0.109389, 0.148163, 0.151842, 0.149278, 0.116231, 0.128736, 0.336467, 0.343472, 0.129276, 0.119937]"
O=C1O[C@@H](CNC(=O)C)CN1c1cc2c(cc1)N(C=O)[C@H](C)CC2,"[-0.549153, 0.66235, -0.335013, 0.175154, -0.049044, -0.43457, 0.629975, -0.604137, -0.479066, -0.082727, -0.221654, 0.203194, -0.262334, 0.050023, 0.113948, -0.150696, -0.195365, -0.165041, 0.364479, -0.496933, 0.160638, -0.397462, -0.174546, -0.158442, 0.068089, 0.100216, 0.088052, 0.306885, 0.153849, 0.149533, 0.144878, 0.096811, 0.092242, 0.115352, 0.133055, 0.130857, 0.055313, 0.043589, 0.109483, 0.120918, 0.121529, 0.08696, 0.094456, 0.093946, 0.090407]"
COc1cccc(OC)c1-c1cc(C#N)c(=O)[nH]n1,"[-0.129366, -0.203126, 0.253843, -0.279236, -0.026564, -0.27969, 0.253281, -0.203717, -0.127757, -0.222673, 0.187991, -0.089142, -0.055051, 0.296999, -0.416276, 0.485073, -0.544934, -0.174883, -0.171777, 0.100856, 0.111603, 0.098278, 0.121534, 0.110298, 0.12206, 0.111711, 0.098062, 0.100182, 0.152967, 0.319454]"
OC1Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1,"[-0.594574, 0.435055, -0.272182, 0.007327, 0.039433, -0.196599, -0.145513, -0.064404, 0.294677, -0.238161, -0.019385, -0.19334, -0.078235, 0.086759, -0.157211, -0.095051, -0.108845, -0.09715, -0.140582, -0.020113, -0.215962, -0.395526, 0.396749, 0.026881, 0.111615, 0.116157, 0.150411, 0.111803, 0.100436, 0.091757, 0.043462, 0.072554, 0.052606, 0.079367, 0.104171, 0.098979, 0.098695, 0.102353, 0.105251, 0.070261, 0.041313, 0.095769, 0.09899]"
O=C1CCC2(C(=O)NCC3COCCO3)Sc3ccccc3N12,"[-0.526669, 0.555824, -0.254788, -0.172418, 0.104702, 0.47308, -0.524802, -0.399911, -0.043175, 0.129603, -0.01269, -0.279509, 0.026275, 0.028525, -0.304616, -0.094706, -0.004255, -0.129029, -0.107375, -0.09558, -0.162206, 0.155828, -0.217626, 0.134982, 0.12969, 0.102484, 0.105565, 0.295959, 0.094568, 0.081147, 0.051952, 0.071811, 0.063957, 0.067314, 0.050513, 0.048984, 0.083151, 0.121885, 0.109425, 0.108866, 0.133267]"
CCc1cc(NCC(C)(O)CN2CCOCC2)ncn1,"[-0.315407, -0.149087, 0.325825, -0.360939, 0.425027, -0.373065, -0.061173, 0.334633, -0.433453, -0.577538, -0.14398, -0.18899, -0.068542, 0.046103, -0.307745, 0.047316, -0.087663, -0.495313, 0.282594, -0.481439, 0.106985, 0.105554, 0.099884, 0.09051, 0.089644, 0.138865, 0.286481, 0.088883, 0.090779, 0.117125, 0.11734, 0.121841, 0.368703, 0.084314, 0.072585, 0.071114, 0.064813, 0.049069, 0.074243, 0.047754, 0.06606, 0.065294, 0.090649, 0.074346]"
N#Cc1cc(C(Cl)(Cl)Cl)cnc1Cl,"[-0.403822, 0.282363, -0.029636, -0.048424, -0.062165, 0.298592, -0.111222, -0.089897, -0.111188, 0.129587, -0.320668, 0.276665, -0.063642, 0.143063, 0.110393]"
CNCC1c2ccccc2CSc2c(OC)cccc21,"[-0.177196, -0.397773, -0.011127, -0.058505, 0.034462, -0.150349, -0.10337, -0.112011, -0.153208, 0.057752, -0.174275, -0.117984, -0.109532, 0.222173, -0.214158, -0.126041, -0.246567, -0.080207, -0.19164, 0.059966, 0.093807, 0.069735, 0.093724, 0.246913, 0.049581, 0.068243, 0.083277, 0.10971, 0.109687, 0.109032, 0.114173, 0.108551, 0.135513, 0.099886, 0.102628, 0.112451, 0.12545, 0.109307, 0.107918]"
CNc1nnc(-c2cc(-c3ccccn3)oc2C(C)C)s1,"[-0.170008, -0.324762, 0.281181, -0.334669, -0.205022, 0.138094, -0.099536, -0.221399, 0.129887, 0.180834, -0.176589, -0.037723, -0.162788, 0.098319, -0.356083, -0.165861, 0.182014, 0.057123, -0.357045, -0.356953, -0.050473, 0.101998, 0.094483, 0.11643, 0.314476, 0.15249, 0.124171, 0.114221, 0.117655, 0.084811, 0.06411, 0.112529, 0.111641, 0.112034, 0.101721, 0.115692, 0.112995]"
CCOC(=O)N(C)CC(=O)n1ncc(C#N)c1N,"[-0.367884, 0.12816, -0.300852, 0.651358, -0.600669, -0.178416, -0.219024, -0.16442, 0.532077, -0.468762, -0.057635, -0.30451, 0.043714, -0.217805, 0.307541, -0.479412, 0.380052, -0.606408, 0.115934, 0.116799, 0.116706, 0.066219, 0.068602, 0.114833, 0.099733, 0.111295, 0.132162, 0.130225, 0.140598, 0.350479, 0.359309]"
O1C(O)C(C)C2C3(C)C(=CC(O)CC3C)CCC12,"[-0.380344, 0.389818, -0.5896, -0.049062, -0.342209, -0.108591, 0.105095, -0.368829, 0.06211, -0.284947, 0.269611, -0.584094, -0.247965, 0.041037, -0.364036, -0.156223, -0.200574, 0.189177, 0.034888, 0.374824, 0.062163, 0.098893, 0.107252, 0.102337, 0.05976, 0.105344, 0.109928, 0.111892, 0.107949, 0.044741, 0.370519, 0.086396, 0.087488, 0.047795, 0.109905, 0.108317, 0.106372, 0.084445, 0.088117, 0.092727, 0.072081, 0.045491]"
[S+](O)(Cc1nc2c([n+]([O-])c1C(=O)C)cccc2)C,"[0.751914, -0.524818, -0.332533, 0.258179, -0.391504, 0.196176, 0.030754, 0.350986, -0.373944, -0.117164, 0.521114, -0.449876, -0.477142, -0.120594, -0.063204, -0.041579, -0.153921, -0.472021, 0.462523, 0.179052, 0.179118, 0.150127, 0.154909, 0.167977, 0.1352, 0.130212, 0.120248, 0.136484, 0.199739, 0.19521, 0.198379]"
CCC(O)C(=O)N1CCc2c(nc(C)nc2N(C)C)C1,"[-0.320148, -0.141618, 0.128431, -0.552337, 0.436552, -0.544019, -0.176851, -0.032629, -0.170027, -0.118389, 0.236476, -0.483639, 0.485386, -0.43444, -0.485274, 0.324308, -0.142343, -0.217614, -0.213141, -0.084417, 0.105443, 0.098164, 0.103361, 0.090681, 0.076009, 0.066618, 0.376982, 0.08535, 0.084968, 0.097924, 0.095305, 0.13614, 0.14127, 0.134387, 0.102199, 0.097244, 0.106798, 0.10308, 0.082851, 0.108535, 0.096253, 0.116171]"
Cc1nc(C#N)c(-n2cc(C(=O)c3cc(F)ccc3O)cn2)o1,"[-0.448444, 0.484557, -0.428732, 0.027307, 0.282329, -0.409544, 0.240429, 0.126253, -0.041515, -0.124304, 0.435871, -0.474841, -0.159014, -0.220171, 0.268466, -0.165643, -0.167974, -0.189107, 0.326892, -0.48269, 0.017677, -0.261816, -0.22551, 0.162506, 0.16404, 0.166647, 0.152602, 0.13383, 0.143833, 0.143828, 0.38365, 0.138588]"
CC(C)Nc1nc(Cc2cccc(Cl)c2)no1,"[-0.404041, 0.265678, -0.393078, -0.440837, 0.534922, -0.585587, 0.366486, -0.23819, 0.141732, -0.155729, -0.064557, -0.172844, 0.166031, -0.145803, -0.224526, -0.334056, -0.132309, 0.115729, 0.116563, 0.122923, 0.053665, 0.115995, 0.124701, 0.11735, 0.319335, 0.130059, 0.12373, 0.109004, 0.108961, 0.126475, 0.132217]"
CC(C)(C)OC(=O)N1CC(O)C(NCc2ccccc2)C1,"[-0.42139, 0.453357, -0.434925, -0.440164, -0.354156, 0.665193, -0.602649, -0.229478, -0.092317, 0.192009, -0.543732, 0.069968, -0.443029, -0.023608, 0.084303, -0.156933, -0.094826, -0.11024, -0.096474, -0.14239, -0.072863, 0.119991, 0.119833, 0.121992, 0.124864, 0.12277, 0.126961, 0.12405, 0.121714, 0.127698, 0.077304, 0.08958, 0.053625, 0.371805, 0.067216, 0.23375, 0.071583, 0.052096, 0.105623, 0.100525, 0.101196, 0.102605, 0.103047, 0.076495, 0.078022]"
COc1ccc(Cc2c(CO)nnn2C)cc1OC,"[-0.135113, -0.190658, 0.133482, -0.215068, -0.165689, 0.102655, -0.208419, 0.059573, 0.013253, 0.097359, -0.543108, -0.293239, -0.178312, 0.144165, -0.236829, -0.274039, 0.161404, -0.196623, -0.131426, 0.10906, 0.097398, 0.096769, 0.121501, 0.108712, 0.109288, 0.114766, 0.075095, 0.065866, 0.370838, 0.120537, 0.134242, 0.119676, 0.130854, 0.094118, 0.091702, 0.096211]"
ClC1=CC2(C=C(Cl)C1=O)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C2,"[-0.079791, 0.041638, -0.180757, 0.326176, -0.187695, 0.042719, -0.081063, 0.383226, -0.41022, -0.296227, 0.573119, -0.487614, 0.074864, -0.499919, 0.734582, -0.574869, -0.370851, 0.45075, -0.437284, -0.420525, -0.440975, -0.272802, 0.156122, 0.163243, 0.095588, 0.3182, 0.122528, 0.127558, 0.125584, 0.120973, 0.122849, 0.121714, 0.123842, 0.129338, 0.126078, 0.129955, 0.129944]"
C=CCN(Cc1cccc(C#N)c1)Cn1cc(Br)cn1,"[-0.315292, -0.04775, -0.033564, -0.182696, -0.082866, 0.088037, -0.107264, -0.073979, -0.106805, 0.05724, 0.274492, -0.445355, -0.168865, 0.044065, 0.148856, -0.123214, -0.01485, -0.101488, -0.058354, -0.324098, 0.134087, 0.135806, 0.09278, 0.057955, 0.080926, 0.095129, 0.068302, 0.115714, 0.115343, 0.12407, 0.127618, 0.083482, 0.088289, 0.120297, 0.133954]"
CN(C)CCNCc1nn2c3ccccc3c(=O)c3c(N)ccc1c23,"[-0.225612, -0.136866, -0.228299, -0.066198, -0.012577, -0.427319, -0.041632, 0.153247, -0.34803, 0.081151, 0.153056, -0.176342, -0.056282, -0.120414, -0.07987, -0.115696, 0.397521, -0.514173, -0.231485, 0.345761, -0.593779, -0.249272, -0.040943, -0.12367, 0.103179, 0.095651, 0.071818, 0.098155, 0.095801, 0.099297, 0.073825, 0.065875, 0.043393, 0.061832, 0.075054, 0.236777, 0.093541, 0.082886, 0.123846, 0.112299, 0.110774, 0.113899, 0.335319, 0.329086, 0.122724, 0.112691]"
N#Cc1cc(Br)c(C2CC2)nc1Cl,"[-0.415989, 0.281467, -0.036906, -0.073405, 0.006221, -0.057059, 0.249593, -0.064389, -0.214794, -0.217595, -0.372144, 0.277598, -0.080331, 0.145918, 0.105481, 0.125481, 0.106681, 0.108822, 0.12535]"
CSc1[nH]c(-c2ccc(Cl)cc2Cl)nc(=O)c1C#N,"[-0.346356, -0.007908, 0.219779, -0.353699, 0.419682, -0.089576, -0.051754, -0.154467, 0.181947, -0.104328, -0.216659, 0.14503, -0.082081, -0.483066, 0.564397, -0.506591, -0.216974, 0.309147, -0.433457, 0.155848, 0.141095, 0.163239, 0.325213, 0.130129, 0.137161, 0.154248]"
CSc1ncnc(Nc2cnn(Cc3ccccc3F)c2)c1C#N,"[-0.346644, -0.005444, 0.222383, -0.416704, 0.294866, -0.419237, 0.402762, -0.322301, 0.138314, -0.110572, -0.311805, 0.184766, -0.076511, -0.052661, -0.105583, -0.118271, -0.06305, -0.229808, 0.246593, -0.158178, -0.206802, -0.209787, 0.290524, -0.439762, 0.161377, 0.142113, 0.141104, 0.089963, 0.311003, 0.123516, 0.115532, 0.10354, 0.111885, 0.110671, 0.111078, 0.141176, 0.149954]"
O=C1COC(=O)C1c1ccccc1Oc1ccccc1,"[-0.421469, 0.472128, -0.082421, -0.268066, 0.594022, -0.503508, -0.276993, 0.012198, -0.130816, -0.101644, -0.071948, -0.191476, 0.212965, -0.256559, 0.264286, -0.213881, -0.073518, -0.134911, -0.065706, -0.223487, 0.12938, 0.122942, 0.167259, 0.112526, 0.110405, 0.112484, 0.136572, 0.132696, 0.103553, 0.102695, 0.10874, 0.121554]"
O=C(NCCS(=O)c1ccccc1F)C(O)c1ccccc1,"[-0.5646, 0.494331, -0.412036, 0.04093, -0.283207, 0.56512, -0.581305, -0.177957, -0.087067, -0.113498, -0.051548, -0.222514, 0.296228, -0.140592, 0.096155, -0.531092, 0.035466, -0.131785, -0.091237, -0.105706, -0.087947, -0.14776, 0.320068, 0.076366, 0.091586, 0.119613, 0.128812, 0.114302, 0.114676, 0.114862, 0.143985, 0.0789, 0.37439, 0.10809, 0.103481, 0.102868, 0.105403, 0.104222]"
O=C1O[C@H](/C=C(/[C@@H](O)CC[C@H](C2=CC(=O)C(C)(C)O2)C)C)CC(C)=C1,"[-0.551938, 0.632577, -0.326614, 0.23057, -0.261114, 0.081203, 0.211535, -0.548658, -0.210831, -0.142403, -0.000679, 0.327768, -0.452798, 0.403039, -0.496522, 0.281561, -0.404774, -0.40879, -0.286069, -0.349362, -0.368909, -0.270243, 0.260603, -0.387323, -0.386623, 0.04532, 0.116591, 0.059084, 0.369823, 0.086779, 0.085396, 0.08266, 0.073479, 0.081078, 0.173814, 0.125945, 0.132882, 0.126337, 0.126874, 0.133958, 0.127681, 0.111418, 0.112669, 0.113843, 0.117022, 0.121825, 0.117022, 0.115502, 0.118834, 0.126267, 0.134628, 0.133381, 0.154682]"
N#Cc1ncnc(C(F)(F)F)c1Br,"[-0.347494, 0.247651, 0.215294, -0.315473, 0.274017, -0.290551, 0.061603, 0.740707, -0.239843, -0.222327, -0.239086, -0.005994, 0.013974, 0.107522]"
O=C(Cn1c(=O)nc2n1C(=O)N(c1ccccc1)C2)N1CCOCC1,"[-0.558474, 0.495938, -0.171492, -0.10655, 0.610622, -0.485616, -0.496802, 0.388387, -0.189856, 0.5689, -0.468022, -0.192911, 0.195222, -0.201786, -0.076417, -0.120302, -0.072357, -0.185223, -0.11406, -0.184545, -0.057253, 0.040471, -0.309703, 0.049624, -0.072403, 0.119685, 0.132867, 0.115887, 0.11032, 0.10767, 0.109954, 0.123876, 0.143567, 0.142688, 0.07645, 0.103854, 0.074763, 0.063097, 0.077027, 0.052856, 0.092081, 0.067963]"
O=NN(C(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C,"[-0.296241, 0.099004, -0.013983, 0.599038, -0.553298, -0.452001, 0.033544, 0.336797, -0.399402, 0.150448, -0.538974, 0.112933, -0.552771, 0.160851, -0.563827, 0.035194, -0.561165, -0.252499, 0.293291, 0.093405, 0.05842, 0.052554, 0.384369, 0.067063, 0.362235, 0.052169, 0.392123, 0.059355, 0.063601, 0.389874, 0.129851, 0.129905, 0.128137]"
CSc1nc(C2CC2)cc(C(=O)Nc2nc3ccccc3[nH]2)c1C#N,"[-0.342432, -0.020924, 0.190696, -0.374725, 0.295807, -0.0796, -0.218437, -0.220818, -0.237675, 0.002571, 0.549997, -0.472017, -0.449937, 0.50708, -0.506306, 0.146802, -0.159877, -0.119655, -0.108235, -0.198933, 0.145741, -0.395356, -0.078084, 0.272052, -0.417986, 0.138127, 0.14008, 0.160013, 0.107228, 0.125207, 0.120951, 0.115994, 0.124309, 0.14153, 0.330586, 0.123831, 0.102661, 0.103549, 0.122213, 0.33397]"
O=C(OC)c1[nH]c(C=O)c(C(=O)OC)c1C(C)C,"[-0.529332, 0.540849, -0.208844, -0.132562, -0.023139, -0.234912, 0.10435, 0.279802, -0.414439, -0.227214, 0.591178, -0.53651, -0.22731, -0.132085, 0.046845, 0.093349, -0.370365, -0.362093, 0.114033, 0.10844, 0.108471, 0.332707, 0.077272, 0.105755, 0.105977, 0.112268, 0.059653, 0.102067, 0.101738, 0.106831, 0.105584, 0.100045, 0.101591]"
Cc1nc(OCC(F)(F)F)c2oc3ccccc3c2n1,"[-0.436163, 0.477695, -0.492924, 0.368278, -0.199135, -0.152385, 0.765082, -0.243934, -0.251263, -0.244607, 0.004905, -0.159645, 0.221128, -0.197573, -0.064503, -0.124808, -0.080515, -0.07994, 0.164044, -0.446348, 0.13997, 0.138831, 0.144036, 0.132977, 0.132937, 0.141211, 0.112253, 0.111653, 0.118747]"
Cc1nc(S(C)(=O)=O)c2scc(CC(=O)O)n12,"[-0.421425, 0.349218, -0.418933, -0.108892, 1.154832, -0.527597, -0.588621, -0.619683, 0.038904, 0.115283, -0.280171, 0.200746, -0.327828, 0.719367, -0.54654, -0.553057, -0.076221, 0.159359, 0.138145, 0.138523, 0.186999, 0.171189, 0.179653, 0.18656, 0.152006, 0.147735, 0.430447]"
O=c1cc(N2CCN(Cc3ccccc3)CC2)c(-c2ccccc2)n[nH]1,"[-0.59984, 0.532102, -0.363805, 0.170427, -0.153733, -0.041145, -0.045272, -0.208663, -0.074739, 0.083833, -0.156999, -0.094022, -0.112758, -0.096375, -0.13797, -0.055626, -0.05181, 0.070141, 0.04388, -0.131641, -0.093076, -0.098536, -0.092892, -0.128206, -0.194849, -0.207648, 0.149336, 0.068067, 0.075384, 0.078496, 0.054754, 0.080024, 0.054043, 0.104258, 0.102167, 0.103047, 0.103613, 0.103884, 0.084958, 0.062896, 0.095431, 0.076205, 0.10908, 0.107151, 0.103812, 0.106602, 0.109484, 0.306524]"
CCc1nc(N)nc(N)c1-c1ccc(N2CCNCC2)c(N=[N+]=[N-])c1,"[-0.311645, -0.13879, 0.29257, -0.567047, 0.603334, -0.692789, -0.628144, 0.463621, -0.658086, -0.267735, 0.081886, -0.132454, -0.193124, 0.10863, -0.149732, -0.046268, -0.013926, -0.457385, 0.011517, -0.052809, 0.088248, -0.277493, 0.401082, -0.267894, -0.21565, 0.096223, 0.095546, 0.10092, 0.091323, 0.092151, 0.349375, 0.347681, 0.350095, 0.337384, 0.115702, 0.119504, 0.062525, 0.075578, 0.087566, 0.064498, 0.248998, 0.055037, 0.061041, 0.055591, 0.085964, 0.127381]"
Nc1[nH]c(=O)[nH]c(=O)c1C(c1ccccc1)c1c(N)[nH]c(=O)[nH]c1=O,"[-0.626558, 0.468387, -0.476591, 0.705638, -0.622083, -0.487499, 0.534402, -0.579504, -0.354013, 0.038738, 0.073548, -0.126862, -0.098528, -0.117231, -0.10068, -0.147148, -0.350419, 0.462363, -0.635285, -0.472867, 0.706183, -0.623597, -0.498579, 0.534875, -0.555907, 0.347409, 0.331113, 0.354764, 0.346636, 0.088694, 0.09689, 0.102285, 0.100636, 0.101351, 0.094561, 0.345453, 0.328624, 0.354519, 0.356282]"
Cn1c(Cl)c(C(=O)O)c2cccc(C(=O)O)c12,"[-0.224057, 0.009666, 0.164979, -0.0416, -0.297126, 0.680521, -0.532754, -0.55646, 0.027567, -0.096805, -0.111809, -0.097912, -0.134059, 0.655913, -0.558319, -0.542414, 0.099126, 0.13065, 0.114903, 0.128996, 0.404446, 0.120371, 0.114914, 0.117948, 0.423316]"
COc1ccccc1NS(=O)(=O)c1ccc2oc(SC)nc2c1,"[-0.128052, -0.203227, 0.154216, -0.224936, -0.112912, -0.115445, -0.197914, 0.165113, -0.531413, 1.167908, -0.550051, -0.56657, -0.119054, -0.084419, -0.173775, 0.199097, -0.205202, 0.330441, 0.024042, -0.351317, -0.447146, 0.146236, -0.133904, 0.095839, 0.098765, 0.108391, 0.12135, 0.106106, 0.105789, 0.114025, 0.324083, 0.128067, 0.147076, 0.164758, 0.148326, 0.146849, 0.148861]"
C#CCN(CCC(=O)O)c1ccc(C)cc1Br,"[-0.364649, 0.012011, -0.005749, -0.206528, -0.007055, -0.330916, 0.699847, -0.545704, -0.540186, 0.112646, -0.150499, -0.152665, 0.169226, -0.374339, -0.199855, 0.045615, -0.127396, 0.248452, 0.100824, 0.111154, 0.069301, 0.075732, 0.120676, 0.12828, 0.394669, 0.113252, 0.114336, 0.121402, 0.121471, 0.120602, 0.126045]"
Cc1cc(S(=O)(=O)N(Cc2nccn2C)C2CC2)c(C)s1,"[-0.363119, 0.109381, -0.20556, -0.210645, 1.122981, -0.575236, -0.578016, -0.318657, -0.083059, 0.247104, -0.483191, -0.05004, -0.138136, 0.039968, -0.226444, 0.085541, -0.239443, -0.243616, 0.120045, -0.377521, 0.026325, 0.131463, 0.1315, 0.140075, 0.136515, 0.113634, 0.076901, 0.118768, 0.139174, 0.120715, 0.1355, 0.113367, 0.060636, 0.121774, 0.124349, 0.131013, 0.124539, 0.144863, 0.139891, 0.136661]"
Cc1c(-c2ccc(OCC(F)(F)F)nc2)[nH]n(C)c1=O,"[-0.324832, -0.107888, 0.124104, -0.031869, -0.04229, -0.243875, 0.421178, -0.225156, -0.151554, 0.758807, -0.244055, -0.249085, -0.244319, -0.412786, 0.089034, -0.312871, -0.062443, -0.233992, 0.427022, -0.53984, 0.115895, 0.124089, 0.118363, 0.121371, 0.154544, 0.130194, 0.129852, 0.094544, 0.279046, 0.122376, 0.110908, 0.105526]"
COc1cc(NC(=O)c2ccccc2)c(C)cc1[N+]#N,"[-0.127562, -0.171989, 0.275101, -0.326051, 0.297338, -0.378479, 0.553051, -0.463346, -0.066383, -0.115696, -0.083491, -0.073851, -0.083222, -0.100207, 0.065124, -0.372877, -0.148407, -0.000851, 0.316739, 0.030755, 0.121849, 0.121251, 0.127013, 0.154278, 0.296706, 0.112558, 0.116064, 0.116002, 0.118017, 0.121007, 0.133269, 0.1468, 0.135896, 0.153597]"
CNc1nnc(SCc2ccc(Cl)cc2Cl)n1C,"[-0.165978, -0.405522, 0.361018, -0.373481, -0.299405, 0.176975, -0.079816, -0.167513, 0.047565, -0.096408, -0.166404, 0.176765, -0.124279, -0.221674, 0.123305, -0.101776, -0.065875, -0.207873, 0.105441, 0.086777, 0.097842, 0.287526, 0.115018, 0.123016, 0.125763, 0.133062, 0.14982, 0.115212, 0.125644, 0.125256]"
CCOP(=O)(NN=Cc1cccc[n+]1[O-])OCC,"[-0.359435, 0.149366, -0.44817, 1.353688, -0.780205, -0.492323, -0.168473, 0.013616, 0.08376, -0.150141, -0.082449, -0.104909, -0.060909, 0.340655, -0.555136, -0.449104, 0.146578, -0.362823, 0.112609, 0.110638, 0.113047, 0.070512, 0.074018, 0.274776, 0.108674, 0.145228, 0.131406, 0.144172, 0.144981, 0.072999, 0.07262, 0.113709, 0.117691, 0.119337]"
OCC1C=CC(NC2CCN(CCc3ccc(F)cc3)CC2)C1,"[-0.535897, 0.090363, -0.010793, -0.129813, -0.191799, 0.163219, -0.489892, 0.173914, -0.2129, -0.010808, -0.228336, -0.033219, -0.203365, 0.089627, -0.125403, -0.232289, 0.290648, -0.172258, -0.231858, -0.123984, -0.019729, -0.205801, -0.216811, 0.331332, 0.040871, 0.05993, 0.068282, 0.109281, 0.114947, 0.049171, 0.216713, 0.04786, 0.084335, 0.084121, 0.061142, 0.039739, 0.065361, 0.062156, 0.082322, 0.086451, 0.113894, 0.138348, 0.13857, 0.114031, 0.070288, 0.048153, 0.077127, 0.082742, 0.087689, 0.092327]"
C#CCNc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1,"[-0.363971, 0.00271, 0.060708, -0.375038, 0.265168, -0.223839, -0.0504, -0.160317, 1.108679, -0.578622, -0.575631, -0.317502, -0.083978, 0.237689, -0.398227, -0.34549, 0.237244, -0.398555, -0.097181, -0.062254, -0.211102, 0.253865, 0.092246, 0.092595, 0.287136, 0.120155, 0.122008, 0.081594, 0.078218, 0.02912, 0.116004, 0.122793, 0.119609, 0.03066, 0.120398, 0.116532, 0.115309, 0.108098, 0.076863, 0.120639, 0.126067]"
NC1=NC(Cc2c(F)cccc2Cl)(c2cccs2)C(=O)N1,"[-0.683336, 0.582953, -0.604607, 0.157497, -0.189153, -0.075183, 0.272433, -0.151722, -0.234351, -0.047089, -0.189741, 0.11985, -0.098063, -0.029528, -0.155693, -0.120973, -0.204873, 0.075556, 0.51646, -0.491884, -0.499122, 0.351493, 0.346657, 0.104862, 0.114587, 0.141025, 0.115845, 0.127865, 0.129176, 0.123179, 0.150653, 0.345228]"
S(=O)(=O)(n1nccc1C(Oc1ccccc1)C)c1ccccc1,"[1.122423, -0.518389, -0.54615, -0.102603, -0.292469, 0.027419, -0.271329, 0.126864, 0.197143, -0.265058, 0.270162, -0.218266, -0.074541, -0.148842, -0.066993, -0.249049, -0.403968, -0.112102, -0.067563, -0.089231, -0.055931, -0.085298, -0.063229, 0.124441, 0.159844, 0.059037, 0.126052, 0.105013, 0.102579, 0.105535, 0.126515, 0.124321, 0.129932, 0.127168, 0.121454, 0.119883, 0.115252, 0.121286, 0.118688]"
Cc1ccccc1CNC(P(=O)(O)O)P(=O)(O)O,"[-0.373679, 0.11802, -0.169874, -0.108867, -0.11718, -0.152312, 0.01759, -0.028729, -0.344384, -0.400746, 1.338791, -0.806888, -0.677779, -0.68288, 1.370546, -0.799774, -0.687282, -0.682469, 0.120189, 0.107323, 0.118436, 0.110597, 0.108307, 0.108296, 0.109549, 0.059543, 0.07583, 0.250263, 0.174317, 0.456324, 0.464169, 0.464456, 0.460297]"
CN1CCN(c2c(N3CCN(C)CC3)c(=O)c2=O)CC1,"[-0.234758, -0.181245, -0.053563, -0.048151, -0.017205, 0.019018, -0.01268, -0.174317, -0.047921, -0.052715, -0.176408, -0.22575, -0.052152, -0.049848, 0.243523, -0.461236, 0.283153, -0.398648, -0.05261, -0.056727, 0.104804, 0.100915, 0.073416, 0.061799, 0.078389, 0.106602, 0.082598, 0.08196, 0.064678, 0.047297, 0.080028, 0.099804, 0.073504, 0.099103, 0.045723, 0.080378, 0.066757, 0.080605, 0.08711, 0.076532, 0.066219, 0.09202]"
O=C1C=C2[C@](O)(C=C1)[C@H]1[C@@H]([C@H]3[C@@](C)(C(=O)CC3)CC1)CC2,"[-0.492183, 0.483772, -0.306038, 0.088128, 0.25997, -0.547655, -0.113992, -0.219379, -0.069081, -0.018777, -0.036977, 0.040014, -0.369612, 0.463672, -0.480242, -0.267753, -0.154858, -0.158962, -0.148162, -0.152725, -0.164603, 0.135814, 0.377448, 0.115555, 0.130861, 0.075901, 0.053151, 0.062203, 0.113254, 0.120844, 0.118157, 0.120146, 0.118464, 0.083733, 0.075599, 0.080684, 0.077176, 0.073884, 0.085169, 0.078022, 0.081655, 0.094925, 0.092799]"
CCOC1COCC1n1ccnc1-c1cc(F)ccc1-n1cccn1,"[-0.35783, 0.115861, -0.298007, 0.128335, -0.000477, -0.290772, 0.02407, 0.02709, -0.057387, -0.09736, -0.041452, -0.441239, 0.215553, -0.015373, -0.243271, 0.306851, -0.159492, -0.206396, -0.11432, 0.087376, 0.130592, -0.058178, -0.234795, 0.002519, -0.323087, 0.110865, 0.113007, 0.107952, 0.048428, 0.041181, 0.052628, 0.067386, 0.076659, 0.058822, 0.071911, 0.075581, 0.128978, 0.116223, 0.152971, 0.151188, 0.131895, 0.133013, 0.142888, 0.119617]"
O=C(OC)[C@]1(C)[C@H]2C=Cc3c(cc(O)c(O)c3)[C@@]2(C)CCC1,"[-0.518754, 0.559159, -0.252136, -0.124572, 0.041918, -0.375963, -0.045042, -0.119249, -0.161508, 0.056624, 0.019768, -0.286821, 0.207286, -0.481194, 0.205767, -0.477838, -0.293775, 0.143485, -0.382869, -0.179507, -0.105453, -0.178181, 0.109067, 0.100848, 0.101725, 0.111366, 0.113434, 0.117913, 0.069318, 0.093665, 0.108259, 0.119418, 0.403944, 0.396249, 0.127085, 0.111433, 0.108852, 0.112244, 0.073359, 0.076605, 0.069542, 0.071031, 0.072453, 0.081046]"
NC(c1ccc(I)cc1Cl)C(F)(F)F,"[-0.674145, -0.00507, -0.019527, -0.10228, -0.123178, 0.080384, -0.086255, -0.183488, 0.120194, -0.081193, 0.737207, -0.245007, -0.254989, -0.252988, 0.285951, 0.309455, 0.108121, 0.123189, 0.122971, 0.140647]"
Cn1c(Cl)cnc1CNc1cc(F)cc(F)c1F,"[-0.220218, -0.0205, 0.09803, -0.078342, -0.113462, -0.421398, 0.24451, -0.052144, -0.337597, 0.18101, -0.363798, 0.336003, -0.158028, -0.399615, 0.22776, -0.132129, 0.030464, -0.12302, 0.1342, 0.120116, 0.120258, 0.138383, 0.089786, 0.085574, 0.274585, 0.162276, 0.177295]"
COc1cc(OC)c(C(C#N)NC2CCCC2)c(OC)c1,"[-0.124349, -0.205592, 0.323611, -0.421103, 0.269114, -0.195715, -0.125746, -0.225196, 0.125528, 0.292157, -0.476236, -0.478777, 0.175141, -0.175708, -0.116289, -0.110349, -0.196379, 0.274717, -0.176494, -0.127922, -0.405149, 0.109128, 0.098925, 0.095196, 0.125405, 0.108613, 0.098968, 0.100745, 0.07644, 0.249662, 0.046099, 0.077789, 0.073766, 0.060596, 0.061386, 0.058455, 0.060818, 0.071233, 0.075831, 0.099248, 0.100424, 0.111363, 0.140646]"
O(c1ccc(C2Nc3c(N4CCCCC4)nc(N)nc3NC2)cc1)C,"[-0.217253, 0.256568, -0.21495, -0.106475, 0.016389, 0.093121, -0.401725, -0.08399, 0.282486, -0.21621, -0.013516, -0.150269, -0.120804, -0.148859, -0.021419, -0.574799, 0.599032, -0.697535, -0.598038, 0.353569, -0.378465, -0.021939, -0.119483, -0.244204, -0.128891, 0.128279, 0.102012, 0.045025, 0.249786, 0.047863, 0.074384, 0.073104, 0.076084, 0.068304, 0.067713, 0.074002, 0.075482, 0.056739, 0.067574, 0.338887, 0.3394, 0.293572, 0.083455, 0.069684, 0.109202, 0.119804, 0.095015, 0.094407, 0.107884]"
O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@@H]1CCCCN1[C@H]3O,"[-0.588082, 0.521415, -0.258506, -0.105434, -0.190987, 0.127119, -0.125178, -0.184735, -0.040583, -0.045415, -0.225326, 0.104618, -0.188403, -0.116189, -0.146049, -0.0243, -0.27256, 0.316486, -0.568368, 0.121976, 0.098318, 0.077623, 0.079672, 0.08, 0.084994, 0.043801, 0.085033, 0.07609, 0.078453, 0.073751, 0.063367, 0.089594, 0.048819, 0.06933, 0.07432, 0.064653, 0.068668, 0.069014, 0.075651, 0.071511, 0.050051, 0.018957, 0.34683]"
O=C(O)CC(O)c1ccsc1Br,"[-0.567316, 0.716766, -0.559311, -0.367928, 0.251343, -0.548713, -0.029932, -0.149606, -0.179289, 0.091549, -0.05273, -0.035847, 0.424284, 0.141447, 0.134743, 0.064047, 0.379137, 0.127921, 0.159436]"
Nc1nc2c(ncn2OC(/C=C/P(=O)(O)O)CO)c(=O)[nH]1,"[-0.677662, 0.625196, -0.547675, 0.236327, -0.107158, -0.395138, 0.079626, 0.082343, -0.180804, 0.112939, -0.007382, -0.430754, 1.402287, -0.832381, -0.700702, -0.683574, 0.046394, -0.541781, 0.53914, -0.587345, -0.466771, 0.364782, 0.36836, 0.146343, 0.077769, 0.124206, 0.183873, 0.462347, 0.448747, 0.06644, 0.094945, 0.332336, 0.364729]"
COC(C)(C)c1noc(-c2sc3ccc(F)cc3c2C)n1,"[-0.12227, -0.296137, 0.32051, -0.428556, -0.423972, 0.269437, -0.259384, -0.077294, 0.380903, -0.146933, 0.037856, -0.00349, -0.095276, -0.212404, 0.298596, -0.163885, -0.261867, 0.03432, 0.121784, -0.365456, -0.463959, 0.103786, 0.083479, 0.082799, 0.135311, 0.129089, 0.125047, 0.130329, 0.125727, 0.132027, 0.127029, 0.146176, 0.143638, 0.133016, 0.133889, 0.126136]"
NCc1csc2nc(-c3ccc4c(c3)OCO4)cn12,"[-0.667745, 0.021628, 0.128599, -0.305554, 0.064324, 0.212001, -0.457845, 0.138065, 0.038426, -0.15252, -0.200659, 0.153471, 0.156105, -0.2273, -0.254408, 0.222091, -0.259249, -0.186072, -0.014793, 0.286045, 0.29141, 0.08755, 0.087999, 0.169332, 0.109784, 0.136101, 0.13925, 0.074873, 0.075227, 0.133864]"
CC(N)c1c(Cl)ccc(Br)c1F,"[-0.386098, 0.250898, -0.690198, -0.106777, 0.140269, -0.116652, -0.167825, -0.096869, -0.018782, -0.096881, 0.213977, -0.137024, 0.118702, 0.113341, 0.116007, 0.028278, 0.285548, 0.284718, 0.132834, 0.132534]"
Nc1c(N2CCC(=O)C2)[nH]c(=O)n1Cc1ccccc1,"[-0.646797, 0.206103, 0.031592, -0.191978, -0.015721, -0.296572, 0.514234, -0.490788, -0.174482, -0.459669, 0.610539, -0.629348, -0.229679, -0.035822, 0.073758, -0.148634, -0.09366, -0.107331, -0.093995, -0.140063, 0.311715, 0.326815, 0.082558, 0.061618, 0.128106, 0.1325, 0.122799, 0.109637, 0.332737, 0.101313, 0.088644, 0.097196, 0.102873, 0.103411, 0.103739, 0.112652]"
Cc1ccc(C)c(C(OCCN)c2ccccc2)c1,"[-0.375337, 0.154877, -0.169641, -0.161579, 0.121252, -0.37775, -0.01771, 0.127243, -0.281139, 0.034382, 0.035466, -0.700217, 0.050018, -0.134413, -0.098684, -0.11282, -0.093466, -0.143329, -0.206114, 0.11512, 0.116033, 0.115886, 0.104232, 0.105218, 0.114558, 0.111085, 0.112395, 0.051026, 0.049418, 0.066572, 0.059259, 0.043521, 0.28339, 0.287546, 0.104166, 0.101881, 0.100312, 0.099705, 0.102347, 0.105289]"
CC(C)(C)CCOc1ccc(F)cc1C#CCN,"[-0.386128, 0.264551, -0.386806, -0.380021, -0.215954, 0.079112, -0.242887, 0.206041, -0.201678, -0.202922, 0.272942, -0.17084, -0.255072, 0.0622, -0.135372, -0.126445, 0.115348, -0.679413, 0.103967, 0.101062, 0.109584, 0.105726, 0.103967, 0.106108, 0.094635, 0.107394, 0.10466, 0.091312, 0.076608, 0.06165, 0.059552, 0.13086, 0.141387, 0.14902, 0.084299, 0.08305, 0.282922, 0.285579]"
Cc1nc(C)c(C2N=c3ccc(C(=O)O)cc3=N2)s1,"[-0.395411, 0.275398, -0.429029, 0.244436, -0.383544, -0.131819, 0.226408, -0.401159, 0.207784, -0.140036, -0.074973, -0.030899, 0.642, -0.55463, -0.538926, -0.112372, 0.199601, -0.379012, -0.004989, 0.140288, 0.14102, 0.147119, 0.126805, 0.137511, 0.127079, 0.119322, 0.131812, 0.127438, 0.438653, 0.144126]"
Cc1cc(C)c(S(=O)(=O)N(C)C(=O)c2cccn2C)c(C)c1,"[-0.380238, 0.210183, -0.23848, 0.195724, -0.391905, -0.264735, 1.154118, -0.552921, -0.548779, -0.305917, -0.208032, 0.484038, -0.519801, -0.043243, -0.191921, -0.210949, -0.071206, 0.078858, -0.228863, 0.200977, -0.390391, -0.239875, 0.128612, 0.123381, 0.123078, 0.122543, 0.142022, 0.116221, 0.123455, 0.096162, 0.128447, 0.113685, 0.12982, 0.1314, 0.121615, 0.119858, 0.119578, 0.120293, 0.136267, 0.118712, 0.127, 0.121211]"
Cn1c(=O)c2ccc(-c3cccs3)nc2n1CC(=O)NC(C)(C)C,"[-0.231491, -0.095233, 0.457872, -0.525395, -0.185749, 0.007845, -0.209209, 0.255925, -0.061322, -0.142073, -0.117484, -0.183042, 0.111173, -0.401696, 0.291911, -0.06894, -0.171337, 0.561454, -0.584194, -0.471538, 0.397948, -0.421531, -0.40946, -0.415349, 0.118899, 0.112952, 0.115935, 0.123594, 0.129054, 0.133032, 0.12819, 0.15479, 0.126695, 0.103651, 0.306378, 0.117877, 0.098143, 0.120079, 0.11835, 0.126133, 0.118911, 0.120005, 0.116547, 0.121699]"
CC(C)(CO)Nc1nc2nonc2nc1N1CCCCCC1,"[-0.411985, 0.320704, -0.421695, 0.032876, -0.532844, -0.390181, 0.311646, -0.403743, 0.228755, -0.27909, 0.082577, -0.249584, 0.214387, -0.358359, 0.263051, -0.22973, -0.017623, -0.145635, -0.126119, -0.125411, -0.139259, -0.013253, 0.122436, 0.126832, 0.119237, 0.119909, 0.117045, 0.127302, 0.059498, 0.0721, 0.376983, 0.279121, 0.062358, 0.076078, 0.082267, 0.085261, 0.066463, 0.069183, 0.071218, 0.067519, 0.082019, 0.079602, 0.057343, 0.070741]"
COc1ccccc1N(C(F)F)S(=O)(=O)c1cccs1,"[-0.129972, -0.19441, 0.190022, -0.232894, -0.066016, -0.128241, -0.13441, 0.066482, -0.423744, 0.563658, -0.229594, -0.247208, 1.148104, -0.535008, -0.548249, -0.225706, -0.069616, -0.109399, -0.160117, 0.188459, 0.096353, 0.100244, 0.113458, 0.12355, 0.108669, 0.108131, 0.131092, 0.056174, 0.138607, 0.13387, 0.167714]"
Cn1cc(C(CN)c2ccccc2)c2cccc(Cl)c12,"[-0.224945, 0.050287, -0.132691, -0.058554, -0.067114, 0.039512, -0.686285, 0.083546, -0.149266, -0.091207, -0.114108, -0.092363, -0.151118, -0.015627, -0.132093, -0.107557, -0.181425, 0.07429, -0.126188, 0.034829, 0.120406, 0.106576, 0.106862, 0.128809, 0.073388, 0.061244, 0.065077, 0.268111, 0.281845, 0.103004, 0.100436, 0.102166, 0.100465, 0.107383, 0.09586, 0.104968, 0.121476]"
CCOC(=O)c1coc2cc(CN(C)C)c(O)c(Cl)c12,"[-0.36344, 0.12766, -0.290604, 0.601529, -0.548363, -0.182729, 0.072688, -0.149195, 0.189798, -0.222537, 0.002146, -0.050429, -0.130621, -0.233322, -0.224036, 0.19764, -0.465793, -0.023795, -0.073554, -0.059495, 0.108763, 0.116449, 0.11907, 0.068494, 0.065621, 0.13327, 0.141843, 0.082743, 0.066412, 0.101108, 0.074841, 0.096027, 0.098912, 0.095804, 0.075585, 0.381507]"
CCn1c(NC(=O)c2ccoc2)nc2cc(Br)ccc12,"[-0.362324, 0.040377, -0.14057, 0.452498, -0.450333, 0.570931, -0.486543, -0.145472, -0.201977, 0.033299, -0.108019, 0.028623, -0.503272, 0.168998, -0.209691, 0.105817, -0.156613, -0.155898, -0.168797, 0.078634, 0.119944, 0.113669, 0.121944, 0.090831, 0.075365, 0.292091, 0.158968, 0.127359, 0.120859, 0.14527, 0.121303, 0.122731]"
OC1(C)C2C(O)C3(C4(C)C(C(CO)(C)CC(O)C4)CCC3C2)CC1,"[-0.593386, 0.372578, -0.437544, -0.127006, 0.185669, -0.537656, -0.006859, 0.135336, -0.382749, -0.065834, 0.122798, 0.06284, -0.537135, -0.381193, -0.239298, 0.274046, -0.590817, -0.274123, -0.152622, -0.14495, -0.01075, -0.188431, -0.159776, -0.22478, 0.373597, 0.116304, 0.118243, 0.121633, 0.076998, 0.049059, 0.363464, 0.104897, 0.110213, 0.110345, 0.049517, 0.065461, 0.037348, 0.356137, 0.104416, 0.105123, 0.109121, 0.073315, 0.090445, 0.010503, 0.374582, 0.076832, 0.092631, 0.068318, 0.072847, 0.07208, 0.074061, 0.043327, 0.072843, 0.087027, 0.078788, 0.074728, 0.080093, 0.087347]"
c1ccc2c(c1)c1ccccc1c1nn3nnnc3nc21,"[-0.063567, -0.092336, -0.086787, -0.018838, 0.042904, -0.13543, 0.034078, -0.1329, -0.066046, -0.089224, -0.103884, -0.002129, 0.121474, -0.178958, 0.176603, -0.168175, -0.032835, -0.335011, 0.355382, -0.330242, 0.195858, 0.114257, 0.116383, 0.111802, 0.114218, 0.114226, 0.110021, 0.116037, 0.113121]"
S=C1N=C(N)C(Cc2cc(OC)c(OC)c(OC)c2)(C)C(=O)N1,"[-0.492238, 0.458061, -0.538102, 0.481659, -0.592395, -0.024213, -0.198477, 0.132058, -0.308591, 0.185958, -0.189517, -0.128027, -0.00046, -0.21569, -0.140286, 0.177455, -0.198213, -0.131505, -0.291756, -0.367404, 0.55511, -0.521307, -0.426236, 0.331752, 0.355119, 0.106862, 0.112582, 0.132907, 0.093267, 0.097981, 0.100714, 0.098298, 0.094802, 0.110875, 0.102007, 0.10118, 0.089517, 0.134128, 0.13349, 0.118091, 0.130736, 0.329808]"
Cc1cc2c(n1-c1ccc3c(c1)OCO3)CC(C)CC2=O,"[-0.387029, 0.186754, -0.284718, -0.184227, 0.147882, -0.101308, 0.170711, -0.181787, -0.186621, 0.15406, 0.171383, -0.266823, -0.251768, 0.227746, -0.251787, -0.227023, 0.10908, -0.361738, -0.292525, 0.467476, -0.530024, 0.121377, 0.138784, 0.117977, 0.140854, 0.131329, 0.140977, 0.155689, 0.074871, 0.078831, 0.09912, 0.091682, 0.050178, 0.106136, 0.103705, 0.103902, 0.109903, 0.106973]"
CC1=CC(C)(C)N=C(Nc2nc3ccccc3o2)N1,"[-0.402379, 0.274256, -0.357937, 0.38562, -0.399996, -0.399233, -0.505682, 0.515646, -0.457423, 0.560915, -0.555784, 0.147448, -0.167943, -0.117007, -0.109322, -0.187991, 0.16473, -0.220928, -0.453405, 0.122694, 0.123944, 0.135236, 0.122441, 0.110802, 0.109424, 0.115089, 0.108178, 0.116892, 0.11049, 0.339297, 0.125711, 0.105246, 0.105549, 0.132328, 0.303093]"
COc1ccc(OC)c(CC(N)Cc2ccco2)c1,"[-0.124379, -0.226613, 0.233393, -0.211618, -0.220684, 0.168829, -0.20928, -0.132064, 0.038787, -0.2086, 0.231301, -0.701629, -0.277504, 0.234013, -0.266169, -0.20548, 0.005271, -0.168427, -0.276957, 0.093394, 0.103839, 0.093316, 0.128015, 0.116558, 0.093524, 0.093506, 0.105635, 0.083505, 0.089243, 0.035173, 0.280585, 0.282522, 0.109529, 0.106474, 0.147822, 0.138615, 0.113359, 0.103197]"
OCC(Cc1ccccn1)c1cccc(Br)c1,"[-0.549875, 0.091605, -0.048175, -0.233844, 0.263285, -0.194184, -0.030424, -0.163491, 0.09453, -0.383637, 0.09867, -0.156831, -0.065502, -0.157389, 0.126967, -0.146037, -0.194006, 0.379931, 0.068082, 0.042502, 0.069046, 0.099424, 0.097269, 0.11945, 0.10876, 0.116994, 0.084416, 0.108441, 0.108032, 0.122537, 0.123453]"
Cn1nc(C(N)CO)c2cc(Br)ccc12,"[-0.232648, 0.131783, -0.324485, 0.088264, 0.140354, -0.702594, 0.051131, -0.544731, -0.056786, -0.150134, 0.097963, -0.149957, -0.130672, -0.151337, 0.088877, 0.112707, 0.119151, 0.13434, 0.068489, 0.288973, 0.276783, 0.048035, 0.046861, 0.372325, 0.129902, 0.123223, 0.12418]"
O=C1N(CC(=O)OCC)[C@H](C)[C@@H](C(=O)C)[C@H](c2ccccc2)N1,"[-0.628203, 0.624632, -0.232666, -0.182717, 0.585819, -0.513046, -0.291948, 0.120854, -0.364708, 0.172814, -0.38728, -0.235697, 0.539735, -0.485241, -0.472362, 0.134007, 0.038912, -0.146001, -0.08974, -0.105015, -0.089175, -0.133483, -0.472539, 0.136399, 0.123616, 0.063943, 0.068552, 0.117891, 0.116295, 0.116019, 0.052757, 0.118795, 0.132995, 0.124977, 0.096611, 0.147601, 0.141027, 0.153805, 0.052283, 0.110932, 0.104537, 0.104196, 0.104571, 0.110164, 0.315084]"
[O-][N+](=O)c1nc(C)n(Cc2ccccc2)c1N1CCOCC1,"[-0.389733, 0.589007, -0.417077, 0.02381, -0.460616, 0.366021, -0.412918, -0.088614, -0.052949, 0.0736, -0.142036, -0.082875, -0.105295, -0.085575, -0.153466, 0.162776, -0.203388, -0.079244, 0.041974, -0.28824, 0.042024, -0.077869, 0.133817, 0.155437, 0.142742, 0.096346, 0.097808, 0.101402, 0.10572, 0.108021, 0.104484, 0.109608, 0.077278, 0.084266, 0.08044, 0.048168, 0.04857, 0.079469, 0.09028, 0.076826]"
SCC1OC(n2c(=O)[nH]c(=O)c(C)c2)CC1O,"[-0.240018, -0.17044, 0.126634, -0.333785, 0.301697, -0.204087, 0.641143, -0.594525, -0.479818, 0.541569, -0.545188, -0.081238, -0.341836, 0.020027, -0.27523, 0.202533, -0.560069, 0.147034, 0.120995, 0.122198, 0.050983, 0.067179, 0.343929, 0.121601, 0.119036, 0.121994, 0.111376, 0.119261, 0.130787, 0.043463, 0.372796]"
CC(C)(N)c1c(F)cc(Br)cc1F,"[-0.41951, 0.400392, -0.411915, -0.735404, -0.214268, 0.30442, -0.134983, -0.305233, 0.168595, -0.116058, -0.307926, 0.29703, -0.135324, 0.121126, 0.117885, 0.119324, 0.120644, 0.114571, 0.121367, 0.288106, 0.288965, 0.15859, 0.159607]"
CC(O)(c1cncnc1)c1ccc(Cl)cc1Cl,"[-0.437238, 0.336422, -0.569773, -0.063888, 0.11656, -0.377079, 0.246214, -0.373436, 0.096803, -0.078918, -0.089605, -0.169211, 0.175869, -0.124812, -0.220041, 0.137554, -0.08613, 0.130129, 0.128012, 0.139933, 0.393623, 0.104377, 0.082568, 0.09546, 0.122351, 0.135319, 0.148938]"
CCOC(=O)c1c(C(F)(F)F)[nH]c2cccc(OC)c2c1=O,"[-0.366184, 0.121788, -0.267341, 0.592543, -0.541079, -0.264334, 0.063789, 0.733398, -0.221695, -0.244677, -0.225237, -0.283327, 0.236783, -0.246541, -0.025337, -0.268423, 0.281434, -0.167726, -0.136007, -0.218822, 0.431219, -0.486273, 0.114327, 0.119566, 0.115191, 0.065344, 0.069174, 0.331044, 0.130275, 0.116706, 0.126108, 0.100465, 0.09875, 0.115097]"
Cc1nn(C)c(C)c1C(O)C(Cl)(Cl)Cl,"[-0.388541, 0.221837, -0.411072, 0.164931, -0.239227, 0.1271, -0.385591, -0.225569, 0.159331, -0.499128, 0.250374, -0.118978, -0.084593, -0.149676, 0.116744, 0.124089, 0.129859, 0.11345, 0.115902, 0.133815, 0.127951, 0.132602, 0.1306, 0.07431, 0.379479]"
CCc1cc(C)n(Cc2ccccc2C(=O)OC)c1C#N,"[-0.322867, -0.099312, 0.056193, -0.344795, 0.216068, -0.393533, -0.044511, -0.081007, 0.085685, -0.148387, -0.054632, -0.108517, -0.086331, -0.118539, 0.568665, -0.517606, -0.251563, -0.124878, -0.039385, 0.259515, -0.46357, 0.101974, 0.102851, 0.102744, 0.085424, 0.079998, 0.148331, 0.142934, 0.132277, 0.128792, 0.110852, 0.112012, 0.107558, 0.110149, 0.113467, 0.114771, 0.102402, 0.104789, 0.111983]"
O=S(=O)(O)c1ccc2c3c(ccc(Cl)c13)CC2,"[-0.599431, 1.274569, -0.613708, -0.625178, -0.160907, -0.059374, -0.162199, 0.113719, -0.01766, 0.084812, -0.144002, -0.141042, 0.086092, -0.089014, 0.025836, -0.165466, -0.167358, 0.459736, 0.129037, 0.123122, 0.121324, 0.130325, 0.096598, 0.097751, 0.101157, 0.101259]"
O=C(N1CCOCC1)c1nc(-c2c(OC)cccc2)c2n1ccnc2,"[-0.545141, 0.410085, -0.139338, -0.072522, 0.035701, -0.301258, 0.037837, -0.081941, 0.109524, -0.372775, 0.112442, -0.065688, 0.223483, -0.204044, -0.134855, -0.24039, -0.068844, -0.139474, -0.101184, 0.020833, 0.056277, -0.04227, 0.008997, -0.325983, 0.08133, 0.101112, 0.083121, 0.057292, 0.081688, 0.0534, 0.08187, 0.093547, 0.081153, 0.101234, 0.09925, 0.11275, 0.12109, 0.106916, 0.106983, 0.111036, 0.134776, 0.108194, 0.103788]"
O=S(=O)(Cc1ccccc1)N1CCc2ccccc2C1CO,"[-0.561425, 1.146117, -0.561764, -0.353345, 0.117252, -0.146338, -0.09144, -0.097178, -0.091854, -0.144858, -0.353631, 0.000857, -0.184415, 0.072845, -0.158177, -0.100418, -0.105713, -0.141443, 0.006677, 0.061161, 0.068891, -0.563921, 0.155873, 0.159009, 0.112522, 0.105835, 0.1063, 0.108763, 0.115774, 0.058422, 0.081855, 0.093077, 0.107995, 0.108684, 0.101647, 0.105053, 0.110875, 0.070219, 0.051052, 0.068997, 0.360168]"
CN(C)C1CCC2(CCN(CC3CCOC3)CC2)c2ccccc21,"[-0.231227, -0.15035, -0.222584, 0.077909, -0.183918, -0.176679, 0.116608, -0.193065, -0.026337, -0.209756, -0.066649, -0.017623, -0.192244, 0.079556, -0.318945, 0.038658, -0.024137, -0.199552, 0.012779, -0.145502, -0.10543, -0.114023, -0.131292, 0.010218, 0.097835, 0.074599, 0.095547, 0.095629, 0.073168, 0.095526, 0.053115, 0.08155, 0.076366, 0.077298, 0.080808, 0.086215, 0.081311, 0.047558, 0.058835, 0.075753, 0.047717, 0.059831, 0.079908, 0.081204, 0.040858, 0.045226, 0.039418, 0.058586, 0.051128, 0.071234, 0.079407, 0.085194, 0.091365, 0.098991, 0.100142, 0.092265]"
O(N=C(c1ccc(OCC)cc1)CC=NOC)C,"[-0.110444, -0.256474, 0.187157, -0.007712, -0.084927, -0.24871, 0.268172, -0.252346, 0.117924, -0.367912, -0.219415, -0.09216, -0.229495, 0.083318, -0.196289, -0.139157, -0.159133, -0.158119, 0.100375, 0.120648, 0.057355, 0.059559, 0.116441, 0.115063, 0.116519, 0.132802, 0.109664, 0.113473, 0.119322, 0.096388, 0.096287, 0.113046, 0.096286, 0.111248, 0.095638, 0.09561]"
CNc1scnc1S(=O)(=O)c1ccc(C)cc1,"[-0.169672, -0.26621, 0.169202, 0.010158, -0.008306, -0.278194, -0.165831, 1.054407, -0.591194, -0.613175, -0.105304, -0.06824, -0.155766, 0.189387, -0.383373, -0.160458, -0.072909, 0.120863, 0.095596, 0.102798, 0.303818, 0.143618, 0.11751, 0.120513, 0.123945, 0.121891, 0.127392, 0.118128, 0.119408]"
Cc1nc(C(=O)O)c(CC(C)(C)C)c(C(F)(F)F)n1,"[-0.439219, 0.487678, -0.390586, 0.107381, 0.635863, -0.520554, -0.53076, 0.038546, -0.237041, 0.276865, -0.39923, -0.393038, -0.386828, 0.040403, 0.736216, -0.237573, -0.24266, -0.235061, -0.386965, 0.144729, 0.145182, 0.151832, 0.435972, 0.107001, 0.09638, 0.107546, 0.117194, 0.108029, 0.103015, 0.113338, 0.112811, 0.109884, 0.111482, 0.112167]"
S1C2=N/C(=C\c3occc3)C(=O)N2c2nc[nH]c(=O)c21,"[0.102776, 0.265517, -0.422075, 0.070576, -0.168198, 0.214109, -0.130787, 0.059878, -0.204355, -0.197961, 0.480923, -0.464223, -0.21203, 0.369142, -0.429872, 0.283178, -0.366917, 0.54259, -0.552788, -0.2755, 0.145243, 0.128081, 0.148705, 0.15318, 0.112093, 0.348718]"
C[C@H]1CCC(=NNc2nnn[nH]2)c2ncc(C(=O)O)c(=O)n21,"[-0.38771, 0.168868, -0.182901, -0.187722, 0.115113, -0.173841, -0.211983, 0.408707, -0.374442, -0.071977, -0.106774, -0.229245, 0.316243, -0.416054, 0.185849, -0.298081, 0.662927, -0.5591, -0.537776, 0.496909, -0.533412, -0.144977, 0.13074, 0.118496, 0.13148, 0.080711, 0.099334, 0.111395, 0.106155, 0.118997, 0.2992, 0.355941, 0.114966, 0.393963]"
CCCNS(=O)(=O)c1ccc2c(c1)NCC(C(C)C)O2,"[-0.325738, -0.100925, 0.047609, -0.56581, 1.168656, -0.583098, -0.597509, -0.12553, -0.10255, -0.193939, 0.184726, 0.126926, -0.185302, -0.384599, -0.056133, 0.134817, 0.066279, -0.356716, -0.36505, -0.250816, 0.100469, 0.101396, 0.098931, 0.07039, 0.070249, 0.075362, 0.052193, 0.314822, 0.118085, 0.136841, 0.133897, 0.279984, 0.071366, 0.091536, 0.056375, 0.057319, 0.104966, 0.104428, 0.104514, 0.107505, 0.11182, 0.102252]"
Brc1c(C)c2c(c(C)c1)C(=NNC(=S)N)CC2,"[-0.129501, 0.065309, 0.050189, -0.3621, 0.035083, -0.090922, 0.170317, -0.373421, -0.223971, 0.186373, -0.196072, -0.236372, 0.464842, -0.565084, -0.645362, -0.199114, -0.153473, 0.12098, 0.120758, 0.119881, 0.118324, 0.117587, 0.117764, 0.125689, 0.276097, 0.339506, 0.349034, 0.102512, 0.10437, 0.095448, 0.095327]"
COc1cc(Br)c(Br)c(CO)c1O,"[-0.125887, -0.203238, 0.144662, -0.252962, 0.062341, -0.115662, 0.011326, -0.089095, -0.056, 0.111315, -0.548837, 0.174927, -0.462477, 0.10456, 0.105502, 0.112673, 0.136381, 0.045937, 0.072672, 0.37637, 0.395491]"
Oc1ccccc1SCc1nnsc1Cl,"[-0.477236, 0.298257, -0.218075, -0.055434, -0.135186, -0.09947, -0.100668, -0.094407, -0.19092, 0.103212, -0.126432, -0.160559, 0.157506, -0.021602, 0.00893, 0.366721, 0.139415, 0.107074, 0.109665, 0.112301, 0.150728, 0.12618]"
CNCC1=C(F)C=C2C(=O)C(C(=O)O)=CN3C(C)COC1C23,"[-0.17496, -0.391934, -0.004844, -0.120335, 0.233797, -0.144294, -0.187954, -0.050474, 0.420298, -0.485579, -0.337477, 0.668682, -0.571517, -0.583161, 0.100126, -0.061012, 0.117072, -0.395278, 0.004138, -0.281033, 0.149672, 0.059466, 0.092407, 0.067913, 0.094892, 0.237464, 0.081184, 0.048686, 0.14989, 0.417415, 0.116774, 0.066763, 0.128611, 0.121491, 0.124471, 0.068653, 0.096415, 0.044444, 0.079128]"
c1ccc([C@H]2CN3CCC[C@H]3c3ccsc32)cc1,"[-0.10773, -0.092676, -0.147053, 0.07645, -0.042531, -0.051176, -0.255758, -0.02968, -0.142013, -0.173616, 0.108335, -0.013485, -0.159017, -0.1975, 0.038506, -0.04363, -0.149617, -0.093897, 0.100057, 0.104092, 0.101222, 0.079128, 0.055215, 0.077118, 0.056115, 0.074963, 0.072351, 0.070179, 0.078243, 0.075636, 0.051596, 0.124196, 0.149213, 0.104587, 0.102179]"
S1C(NCc2ccccc2)=NC2(OCCCC2)CC1,"[-0.124437, 0.356918, -0.423493, -0.024351, 0.064939, -0.130883, -0.091702, -0.11013, -0.09615, -0.150098, -0.504353, 0.424469, -0.345009, 0.075626, -0.174412, -0.112613, -0.231111, -0.252, -0.109222, 0.279474, 0.091238, 0.070704, 0.106563, 0.100515, 0.10082, 0.101961, 0.098597, 0.063936, 0.039217, 0.080545, 0.081534, 0.065262, 0.075024, 0.093358, 0.091974, 0.102379, 0.098228, 0.120499, 0.096183]"
CC1=CCC2(CC1)COC(C)(CC1=NCCN1)OC2,"[-0.376748, 0.124274, -0.194382, -0.159082, 0.068197, -0.172162, -0.160847, 0.016458, -0.343627, 0.510248, -0.479971, -0.333301, 0.4203, -0.502034, 0.003945, 0.000143, -0.44526, -0.356426, 0.028609, 0.111537, 0.108786, 0.110699, 0.094799, 0.087298, 0.080487, 0.080722, 0.072194, 0.084301, 0.0776, 0.049531, 0.078452, 0.13375, 0.129056, 0.139226, 0.130167, 0.121126, 0.068119, 0.069362, 0.063568, 0.056675, 0.279834, 0.074288, 0.050086]"
O=C(O)CCCc1ccc2c(c1Br)C=CC2,"[-0.568302, 0.706383, -0.570659, -0.279799, -0.103436, -0.164626, 0.064953, -0.147233, -0.15402, 0.074929, 0.011698, 0.002369, -0.123887, -0.162417, -0.087536, -0.180412, 0.419332, 0.127593, 0.128563, 0.080216, 0.080392, 0.084155, 0.084354, 0.104568, 0.114215, 0.115426, 0.113208, 0.114862, 0.11511]"
CC(CC1CCCC1)c1nc(-c2ccc(C#N)cn2)no1,"[-0.350228, -0.013268, -0.196248, 0.057014, -0.159715, -0.121889, -0.117322, -0.153079, 0.394602, -0.487561, 0.26021, 0.199017, -0.134655, -0.048245, 0.00963, 0.275578, -0.426771, 0.081849, -0.31753, -0.243644, -0.077221, 0.116627, 0.115611, 0.116903, 0.093834, 0.086375, 0.079663, 0.044032, 0.073464, 0.069242, 0.062932, 0.063109, 0.061254, 0.06195, 0.068934, 0.062625, 0.135796, 0.139909, 0.117214]"
O=C(NC1CCC1)C1=NOC2(CCN(Cc3ccco3)C2)C1,"[-0.603826, 0.525559, -0.42223, 0.177619, -0.202423, -0.126712, -0.191947, 0.08941, -0.206813, -0.186481, 0.290797, -0.237322, -0.020386, -0.217161, -0.112611, 0.200043, -0.260779, -0.20951, 0.013128, -0.172443, -0.127884, -0.274086, 0.317055, 0.053981, 0.082285, 0.089132, 0.075318, 0.075231, 0.088788, 0.093013, 0.104899, 0.104636, 0.071951, 0.063641, 0.076239, 0.098493, 0.157963, 0.145359, 0.119083, 0.107468, 0.086503, 0.134067, 0.130955]"
CC(C)(C)OC(=O)N1C[C@H]2COC[C@@H](C1)NC2=O,"[-0.420047, 0.457641, -0.433572, -0.441695, -0.36311, 0.655971, -0.590237, -0.227878, -0.039955, -0.154929, 0.045747, -0.280918, 0.000181, 0.116039, -0.089309, -0.451449, 0.55895, -0.606121, 0.122565, 0.120585, 0.122452, 0.122768, 0.128895, 0.12533, 0.128797, 0.130554, 0.121052, 0.084821, 0.099577, 0.112522, 0.081699, 0.058911, 0.074958, 0.055871, 0.078265, 0.095637, 0.082446, 0.316988]"
O=C1OC(C)C/C=C\C(=O)c2c(O)cc(O)cc2C1,"[-0.539799, 0.638958, -0.302285, 0.25844, -0.396281, -0.20268, -0.04503, -0.229708, 0.497145, -0.478399, -0.254899, 0.345365, -0.475582, -0.393135, 0.379944, -0.491589, -0.352921, 0.175033, -0.329559, 0.046161, 0.12308, 0.117398, 0.120316, 0.093077, 0.100066, 0.090271, 0.12721, 0.404673, 0.158208, 0.405003, 0.136311, 0.132704, 0.142502]"
O=C(Nc1cccnc1)c1ccc(-n2ncc3ccccc23)o1,"[-0.499402, 0.492721, -0.407372, 0.204309, -0.146903, -0.130214, 0.061048, -0.329844, -0.02115, 0.037486, -0.157626, -0.289439, 0.312028, 0.043244, -0.251946, -0.018851, -0.021409, -0.104997, -0.117518, -0.073188, -0.172261, 0.109702, -0.16076, 0.298598, 0.135923, 0.121413, 0.082029, 0.099672, 0.154069, 0.159723, 0.135536, 0.117334, 0.110377, 0.109842, 0.117827]"
CC(=O)N(C)c1nc(C=Cc2nc(-c3ccccc3)cs2)cs1,"[-0.476526, 0.576843, -0.518729, -0.125271, -0.208517, 0.259691, -0.440411, 0.218727, -0.116702, -0.154233, 0.188048, -0.383366, 0.178634, 0.041833, -0.121812, -0.095208, -0.107323, -0.093697, -0.136201, -0.263891, 0.054423, -0.28179, 0.071687, 0.158871, 0.154131, 0.155601, 0.113226, 0.12537, 0.114824, 0.121639, 0.134274, 0.104991, 0.106664, 0.10422, 0.104305, 0.106476, 0.164626, 0.164578]"
O=C(NCc1occc1)C1(C)Oc2nccc(-c3ccccc3)c2C1,"[-0.567479, 0.484837, -0.395181, -0.0468, 0.184956, -0.161431, 0.015812, -0.203022, -0.247303, 0.245969, -0.416252, -0.279042, 0.369168, -0.427391, 0.098562, -0.231516, 0.081113, 0.062727, -0.13856, -0.093647, -0.103423, -0.092664, -0.131098, -0.082436, -0.232662, 0.307114, 0.089272, 0.099695, 0.119747, 0.141784, 0.151274, 0.14096, 0.140424, 0.131209, 0.091283, 0.120171, 0.110322, 0.106796, 0.105998, 0.10726, 0.110255, 0.113907, 0.119291]"
S(=O)(=O)(c1ccc(C2=C(c3ccccc3)C(C)N(C)O2)cc1)C,"[1.139912, -0.602169, -0.60193, -0.116444, -0.077477, -0.111514, 0.065746, 0.1252, -0.141996, 0.09556, -0.142146, -0.090452, -0.103757, -0.091951, -0.138653, 0.127377, -0.378715, -0.045673, -0.264135, -0.209477, -0.116701, -0.0776, -0.528055, 0.124212, 0.10819, 0.109954, 0.106084, 0.105248, 0.10271, 0.104553, 0.046063, 0.120396, 0.113975, 0.124393, 0.120135, 0.117423, 0.094698, 0.123623, 0.123703, 0.186276, 0.176587, 0.176829]"
CC(C)(C)OC(=O)N1Cc2[nH]n(C3CCOCC3)c(=O)c2C1,"[-0.436692, 0.451299, -0.422036, -0.435596, -0.357218, 0.669686, -0.589289, -0.243258, -0.068056, 0.186783, -0.275021, -0.128356, 0.126633, -0.236238, 0.070079, -0.309216, 0.072437, -0.22584, 0.440327, -0.541384, -0.210603, 0.009048, 0.123992, 0.121092, 0.129821, 0.12013, 0.120653, 0.121939, 0.128833, 0.122991, 0.126894, 0.099987, 0.10458, 0.296415, 0.048618, 0.105513, 0.089911, 0.071108, 0.044031, 0.04654, 0.071668, 0.09359, 0.088829, 0.082649, 0.092721]"
Nc1c(C(=O)N2CCCC2)nsc1C(=O)NCc1cccs1,"[-0.591311, 0.266462, 0.046879, 0.439956, -0.561031, -0.13297, -0.01426, -0.137736, -0.135622, -0.00995, -0.325232, 0.170281, -0.302216, 0.544014, -0.559424, -0.41771, 0.014498, -0.004417, -0.171356, -0.117425, -0.192716, 0.047825, 0.330495, 0.328142, 0.076825, 0.066303, 0.084, 0.076743, 0.081905, 0.077211, 0.074607, 0.070859, 0.283561, 0.099173, 0.079052, 0.135306, 0.126906, 0.152372]"
O=C(O)c1cccnc1SNCc1cc(F)cc(F)c1,"[-0.548005, 0.662617, -0.537082, -0.137245, -0.030545, -0.15602, 0.126409, -0.33984, 0.177591, 0.003105, -0.389504, -0.018212, 0.155709, -0.303608, 0.343494, -0.159757, -0.374987, 0.343099, -0.161356, -0.315183, 0.437039, 0.130794, 0.124908, 0.093445, 0.255319, 0.091844, 0.066859, 0.141729, 0.172976, 0.144408]"
NC(=O)c1c(CNC(c2c[nH]cn2)C2CCNCC2)no[n+]1[O-],"[-0.666339, 0.621233, -0.544796, -0.148302, 0.154579, -0.032793, -0.440448, 0.080081, 0.101408, -0.119421, -0.235954, 0.12762, -0.404624, -0.017299, -0.184416, 0.023453, -0.445756, 0.025471, -0.184464, -0.222952, -0.038155, 0.414138, -0.386641, 0.325216, 0.357783, 0.099032, 0.099984, 0.248445, 0.061737, 0.134021, 0.314854, 0.107877, 0.030459, 0.083644, 0.066959, 0.031733, 0.064567, 0.248985, 0.061301, 0.030255, 0.079318, 0.078207]"
NCCC1CCCSc2c(Br)cccc21,"[-0.698161, 0.077101, -0.185102, 0.006801, -0.159492, -0.12292, -0.134586, -0.091916, -0.027671, 0.07617, -0.13666, -0.146176, -0.086846, -0.151926, 0.05362, 0.282696, 0.282397, 0.028776, 0.055116, 0.079456, 0.074777, 0.059479, 0.072035, 0.074983, 0.075126, 0.079631, 0.115034, 0.101196, 0.124673, 0.111876, 0.110514]"
O=C(O)C1(c2ccccc2)Cc2cc(F)cc(F)c2C1,"[-0.552965, 0.640911, -0.536772, -0.000773, 0.064976, -0.139891, -0.088527, -0.106559, -0.089011, -0.152281, -0.203543, 0.12563, -0.30842, 0.330842, -0.162626, -0.378718, 0.286134, -0.148606, -0.095379, -0.187229, 0.429462, 0.104778, 0.104656, 0.105301, 0.105672, 0.106009, 0.106606, 0.108664, 0.149956, 0.172593, 0.107585, 0.101523]"
CN(Cc1ccc(CN)cc1)c1nnc(O)[nH]c1=O,"[-0.219979, -0.103484, -0.079642, 0.07389, -0.133653, -0.151501, 0.057202, 0.030048, -0.69, -0.152562, -0.14917, 0.116739, -0.19371, -0.429722, 0.5811, -0.507593, -0.420128, 0.490609, -0.508666, 0.094203, 0.109081, 0.108004, 0.076411, 0.097691, 0.109122, 0.10582, 0.065176, 0.066963, 0.282099, 0.281087, 0.104554, 0.103717, 0.432244, 0.354052]"
N=C(N)NCC=C(c1ccccc1)c1ccccc1,"[-0.844484, 0.647132, -0.733379, -0.456368, 0.053162, -0.171098, 0.001816, 0.068647, -0.122898, -0.085719, -0.105212, -0.090445, -0.146451, 0.06535, -0.146833, -0.092065, -0.111195, -0.0922, -0.141738, 0.308632, 0.324215, 0.331984, 0.256888, 0.065642, 0.069214, 0.104361, 0.107162, 0.103824, 0.101829, 0.102916, 0.106518, 0.103913, 0.103043, 0.102946, 0.104602, 0.106288]"
CC1Cc2cc(-c3ccc(CN)c(F)c3)ccc2O1,"[-0.410581, 0.271771, -0.231305, 0.004037, -0.177208, 0.028615, 0.093635, -0.173361, -0.100414, -0.051287, 0.049681, -0.686568, 0.246054, -0.16082, -0.279211, -0.129079, -0.215704, 0.210179, -0.287742, 0.121155, 0.122245, 0.119566, 0.03937, 0.106113, 0.103142, 0.115889, 0.11086, 0.103922, 0.068668, 0.046444, 0.281949, 0.286957, 0.136565, 0.107171, 0.129292]"
Clc1ccc(N=c2sn(C)c(SCC)n2)cc1,"[-0.154221, 0.136318, -0.149428, -0.168535, 0.239878, -0.42411, 0.355164, -0.029189, -0.097592, -0.2092, 0.29916, -0.064038, -0.070247, -0.319263, -0.475865, -0.171362, -0.146529, 0.130906, 0.127233, 0.112963, 0.135207, 0.124292, 0.105399, 0.105442, 0.112647, 0.112785, 0.125664, 0.129823, 0.126699]"
Cc1nc2occn2c1-c1csc(Br)n1,"[-0.381443, 0.221132, -0.542466, 0.435162, -0.167646, -0.018109, -0.089401, -0.055611, -0.057131, 0.199436, -0.276212, 0.111067, 0.154617, -0.036172, -0.350143, 0.14104, 0.126448, 0.126027, 0.143316, 0.153558, 0.162531]"
CC(=O)Oc1c(C(=O)c2nnc(C)o2)c(=O)n(C)c2ccccc12,"[-0.506226, 0.718436, -0.50638, -0.299162, 0.328974, -0.310029, 0.404197, -0.401962, 0.267016, -0.288575, -0.32913, 0.44846, -0.441029, -0.221474, 0.483456, -0.50928, -0.08406, -0.222037, 0.188316, -0.203334, -0.029658, -0.125827, -0.070708, -0.107639, 0.162386, 0.163442, 0.181905, 0.158323, 0.159213, 0.160417, 0.132606, 0.11661, 0.117381, 0.122424, 0.111224, 0.117049, 0.114675]"
O=C1CCS(=O)(=O)N1c1ccc(Cl)cc1C(F)(F)F,"[-0.499637, 0.547233, -0.242449, -0.283064, 1.189059, -0.561137, -0.548023, -0.379925, 0.210217, -0.140543, -0.119031, 0.161583, -0.113666, -0.136105, -0.170039, 0.77618, -0.254437, -0.236964, -0.241432, 0.145619, 0.145431, 0.16327, 0.163313, 0.143108, 0.140438, 0.141001]"
Clc1n(C)c(/C=C/C(=O)c2ccc(O)cc2)nc1,"[-0.072969, 0.111905, -0.016283, -0.21985, 0.253948, -0.119654, -0.194808, 0.432486, -0.495653, -0.080802, -0.056671, -0.258332, 0.3498, -0.494912, -0.224195, -0.0733, -0.400088, -0.09761, 0.136323, 0.12146, 0.119532, 0.120212, 0.123766, 0.114883, 0.133162, 0.403999, 0.135745, 0.109222, 0.138684]"
NCc1noc(C(=O)NC2CCCc3ccccc32)n1,"[-0.660012, -0.001645, 0.31168, -0.269199, -0.045793, 0.26671, 0.47022, -0.5177, -0.410615, 0.146144, -0.184231, -0.116238, -0.169453, 0.073315, -0.159497, -0.098723, -0.106947, -0.140132, -0.014033, -0.447617, 0.288251, 0.287552, 0.100404, 0.100363, 0.299135, 0.074082, 0.089716, 0.087218, 0.076919, 0.076407, 0.087265, 0.083423, 0.108541, 0.103721, 0.104817, 0.105953]"
Fc1c(N2C(=O)c3c(cccc3)/C(=C/Nn3cnnc3)C2=O)cccc1,"[-0.134659, 0.233992, 0.073553, -0.231008, 0.4951, -0.496715, -0.104811, 0.087132, -0.154586, -0.061312, -0.109841, -0.068616, -0.204779, 0.088324, -0.22437, 0.093172, 0.038567, -0.251845, -0.262794, 0.047822, 0.503741, -0.513238, -0.132008, -0.112892, -0.066485, -0.219273, 0.111936, 0.111763, 0.113929, 0.114993, 0.126331, 0.302547, 0.155194, 0.15426, 0.131578, 0.111147, 0.112899, 0.141249]"
N#Cc1ccc(-c2nc3ccc(Cl)cc3c(=O)n2O)cc1,"[-0.437211, 0.275054, 0.052133, -0.098313, -0.098109, 0.030511, 0.294479, -0.449788, 0.223566, -0.127609, -0.122445, 0.150271, -0.120812, -0.145095, -0.104144, 0.434854, -0.521731, 0.034459, -0.374445, -0.09428, -0.102453, 0.128973, 0.127372, 0.132151, 0.132951, 0.138586, 0.383809, 0.124712, 0.132553]"
O=C(NN=Cc1c2nc3ncccc3cc2ccc1)C[N+](C)(C)C,"[-0.508623, 0.525112, -0.271587, -0.158095, 0.054062, -0.016341, 0.188982, -0.416344, 0.346693, -0.402632, 0.151068, -0.152759, -0.062551, -0.008152, -0.104014, 0.026609, -0.108413, -0.093928, -0.084521, -0.20975, 0.284043, -0.272224, -0.274356, -0.273695, 0.298984, 0.090884, 0.08911, 0.127701, 0.118922, 0.128398, 0.116524, 0.120468, 0.116698, 0.140966, 0.141542, 0.145889, 0.146158, 0.157715, 0.157931, 0.146921, 0.146958, 0.150796, 0.149713, 0.149138]"
ICCN1c2c(cccc2)C(=O)C1=O,"[-0.121146, -0.167524, 0.005473, -0.179377, 0.173721, -0.145754, -0.038302, -0.138959, -0.029719, -0.197474, 0.340137, -0.381551, 0.391357, -0.44336, 0.13689, 0.115598, 0.095974, 0.107523, 0.122658, 0.113702, 0.114257, 0.125876]"
FC(F)(F)c1cc(CCCC2(C(=O)OCC)OC2)ccc1,"[-0.258836, 0.763493, -0.249017, -0.257063, -0.131022, -0.148773, 0.121177, -0.173621, -0.107184, -0.195547, 0.121901, 0.545023, -0.514173, -0.282781, 0.124309, -0.365115, -0.26929, -0.090099, -0.139686, -0.080716, -0.10423, 0.117187, 0.08827, 0.089812, 0.070723, 0.077661, 0.098731, 0.097132, 0.065995, 0.068138, 0.116141, 0.118132, 0.11551, 0.110992, 0.113088, 0.115536, 0.11113, 0.117071]"
Fc1c(F)c(F)c2c([nH]c(O)c([N+]([O-])=O)c2=O)c1F,"[-0.085164, 0.120634, 0.059913, -0.09123, 0.21235, -0.094226, -0.216082, 0.144301, -0.362855, 0.527697, -0.535801, -0.241784, 0.576753, -0.408599, -0.292229, 0.422645, -0.449671, 0.079984, -0.101179, 0.347892, 0.38665]"
Cn1c(=O)n(C)c2nc(Cl)c(CC(=O)c3ccccc3)n2c1=O,"[-0.202148, -0.215408, 0.579195, -0.533853, -0.162982, -0.19288, 0.403445, -0.489495, 0.144869, -0.054253, 0.068257, -0.318103, 0.487408, -0.453549, -0.031408, -0.115462, -0.078898, -0.096836, -0.093038, -0.114177, -0.218477, 0.60175, -0.507699, 0.128568, 0.131878, 0.119284, 0.131534, 0.128788, 0.119356, 0.139752, 0.159441, 0.103689, 0.106603, 0.104227, 0.107363, 0.11326]"
CCCN1CCCC12c1ccccc1-c1[nH]c(=O)c3nccn3c12,"[-0.331035, -0.088109, -0.023802, -0.22448, -0.020787, -0.129253, -0.179979, 0.145277, -0.005475, -0.120561, -0.100884, -0.100088, -0.135566, -0.005097, 0.104936, -0.356634, 0.477612, -0.550693, 0.105073, -0.383272, -0.013506, -0.111887, 0.058293, -0.032434, 0.099562, 0.092668, 0.09992, 0.070466, 0.067531, 0.06369, 0.045289, 0.059254, 0.05062, 0.076644, 0.081676, 0.09733, 0.086949, 0.110285, 0.104236, 0.107758, 0.113148, 0.336702, 0.124487, 0.134137]"
COc1ccc2ccccc2c1C(N)C(F)(F)F,"[-0.131401, -0.186492, 0.223448, -0.217193, -0.110105, 0.049674, -0.135758, -0.11503, -0.087691, -0.159545, 0.047188, -0.119988, 0.008514, -0.670013, 0.747286, -0.269299, -0.255675, -0.247791, 0.099565, 0.099133, 0.113917, 0.123112, 0.115286, 0.108812, 0.104181, 0.105766, 0.105587, 0.065072, 0.29586, 0.29358]"
CN(Cc1ccccc1)c1oc(-c2ccco2)nc1C#N,"[-0.219193, -0.095386, -0.065725, 0.074745, -0.138034, -0.091015, -0.103754, -0.090302, -0.155062, 0.282663, -0.216505, 0.308514, 0.106542, -0.18805, -0.197254, 0.045234, -0.137997, -0.40281, -0.035999, 0.277076, -0.460495, 0.119447, 0.109933, 0.122065, 0.103417, 0.08484, 0.108551, 0.107213, 0.103895, 0.106313, 0.109118, 0.156957, 0.150254, 0.120802]"
COC1=CCC2=C(C1)C1(C)CCCC(C)(CO)C1CC2,"[-0.128727, -0.222199, 0.234929, -0.323482, -0.110529, 0.022774, -0.023859, -0.225479, 0.138515, -0.384657, -0.174302, -0.119437, -0.170007, 0.135436, -0.382947, 0.063522, -0.547113, -0.068859, -0.159374, -0.157786, 0.089918, 0.104252, 0.088981, 0.109848, 0.077342, 0.074357, 0.093528, 0.098139, 0.108871, 0.106339, 0.105574, 0.068806, 0.07514, 0.068824, 0.070148, 0.067713, 0.07562, 0.109248, 0.101951, 0.104127, 0.041772, 0.041451, 0.376496, 0.054912, 0.06759, 0.074094, 0.074454, 0.074087]"
Cc1nn(C)c(C)c1OCC(=O)N(C)c1c(Cl)cccc1Cl,"[-0.364111, 0.139518, -0.405583, 0.130674, -0.231786, 0.072008, -0.371173, -0.006679, -0.207205, -0.0638, 0.47744, -0.52979, -0.162115, -0.228146, 0.060427, 0.103173, -0.092431, -0.159106, -0.051992, -0.162673, 0.08608, -0.06204, 0.133209, 0.113446, 0.126574, 0.109192, 0.13226, 0.113772, 0.124484, 0.120313, 0.144094, 0.083065, 0.114644, 0.132848, 0.088597, 0.113891, 0.130411, 0.117527, 0.130987]"
COc1ccc(C2(C)Nc3ccccc3C(=O)N2C(C)C)cc1,"[-0.133366, -0.21325, 0.26628, -0.215662, -0.081021, -0.044426, 0.377487, -0.452464, -0.451392, 0.248672, -0.227261, -0.059709, -0.15706, -0.073656, -0.162944, 0.491842, -0.574373, -0.277733, 0.22981, -0.389241, -0.390722, -0.090662, -0.249029, 0.097053, 0.096609, 0.111247, 0.130034, 0.108283, 0.125527, 0.125735, 0.133456, 0.294929, 0.121005, 0.103612, 0.104839, 0.112691, 0.063764, 0.100652, 0.11394, 0.120771, 0.104107, 0.110998, 0.116836, 0.112937, 0.120857]"
COc1ccccc1CC(C#N)C(=O)N(C)c1ccccc1,"[-0.133453, -0.195395, 0.208134, -0.238542, -0.072484, -0.141349, -0.133259, -0.011959, -0.165511, -0.112297, 0.303624, -0.444736, 0.484799, -0.509282, -0.154579, -0.219627, 0.180277, -0.187397, -0.089391, -0.112363, -0.084979, -0.167702, 0.096896, 0.098113, 0.111234, 0.11958, 0.103169, 0.103575, 0.106933, 0.106615, 0.108332, 0.124612, 0.12974, 0.105262, 0.111733, 0.121908, 0.107152, 0.104919, 0.107813, 0.129883]"
CCC(C)n1c(N)nc2c(=O)n(C)c(=O)n(C)c12,"[-0.319226, -0.138675, 0.188857, -0.397841, -0.190674, 0.472912, -0.685839, -0.49319, -0.101419, 0.473473, -0.52966, -0.189057, -0.203577, 0.565549, -0.577829, -0.140351, -0.207578, 0.189347, 0.110208, 0.103915, 0.104885, 0.076695, 0.088547, 0.059163, 0.116325, 0.124481, 0.118662, 0.346282, 0.326298, 0.121286, 0.121269, 0.112469, 0.116742, 0.104228, 0.133319]"
[S+]1(O)Cn2c(c(COC(=O)NC)c(COC(=O)NC)c2C)C1,"[0.737783, -0.502329, -0.135208, -0.060739, 0.047347, -0.082164, 0.067768, -0.324385, 0.701284, -0.599399, -0.42704, -0.151091, -0.1233, 0.073182, -0.346843, 0.705521, -0.613986, -0.420457, -0.149801, 0.155399, -0.383662, -0.288487, 0.466678, 0.163564, 0.151535, 0.086728, 0.089982, 0.31344, 0.092052, 0.103176, 0.119773, 0.080876, 0.084545, 0.306382, 0.0884, 0.100947, 0.116232, 0.148922, 0.128807, 0.130998, 0.168034, 0.179541]"
CC(C)(CC1Cc2ccccc2C1)NC(=O)c1cn2c(n1)CNCC2,"[-0.41626, 0.36425, -0.410923, -0.24385, 0.055848, -0.196753, 0.058878, -0.160124, -0.110668, -0.116011, -0.156444, 0.062286, -0.199133, -0.454133, 0.52097, -0.565294, 0.00028, -0.127014, -0.007146, 0.256208, -0.469555, -0.068929, -0.420367, -0.013805, -0.063056, 0.110761, 0.120795, 0.114968, 0.114358, 0.112503, 0.122397, 0.08188, 0.09377, 0.049222, 0.08651, 0.086711, 0.107054, 0.099575, 0.098681, 0.108319, 0.085453, 0.084472, 0.277174, 0.14019, 0.107718, 0.089587, 0.250136, 0.085132, 0.076543, 0.082057, 0.094779]"
CCCCn1c(SCC2=NC3=CC=C(C)CN3C(=O)C2)n[nH]c1=O,"[-0.325527, -0.070238, -0.154468, -0.011624, -0.179019, 0.187272, -0.019709, -0.21549, 0.331487, -0.449212, 0.285891, -0.231327, -0.178275, 0.133523, -0.377849, -0.037364, -0.1717, 0.538748, -0.557028, -0.353017, -0.312312, -0.278584, 0.583459, -0.593768, 0.097505, 0.10057, 0.100162, 0.068291, 0.066669, 0.08539, 0.070572, 0.082772, 0.093203, 0.146526, 0.134946, 0.134634, 0.117468, 0.122152, 0.122327, 0.120866, 0.085093, 0.082286, 0.140949, 0.149714, 0.334033]"
O(c1cc(OC)ccc1)CC#Cc1ncccc1C,"[-0.242633, 0.286208, -0.347231, 0.286914, -0.21537, -0.130584, -0.285164, -0.030071, -0.291781, 0.104825, -0.08034, -0.142492, 0.216065, -0.36537, 0.085821, -0.141237, -0.107715, 0.096494, -0.368611, 0.152386, 0.108633, 0.09627, 0.095673, 0.118054, 0.104798, 0.1172, 0.092719, 0.091585, 0.08726, 0.119453, 0.115607, 0.127072, 0.124401, 0.121161]"
COc1c(N)c(C)cc2sc(Br)nc12,"[-0.12735, -0.175951, 0.088708, 0.117748, -0.646657, 0.064804, -0.355246, -0.222846, -0.021376, 0.013457, 0.162036, -0.046216, -0.334914, 0.070942, 0.100746, 0.099036, 0.102258, 0.311213, 0.317813, 0.115399, 0.123262, 0.116641, 0.126493]"
O=P(O)(O)OP(=O)(O)OCCBr,"[-0.853112, 1.631697, -0.702017, -0.706303, -0.655656, 1.560319, -0.827398, -0.691143, -0.444699, 0.112915, -0.116646, -0.201257, 0.463985, 0.484862, 0.470872, 0.089967, 0.10343, 0.138435, 0.14175]"
NC(=O)c1onc(S(=O)(=O)c2cc(F)ccc2F)c1N,"[-0.688091, 0.573704, -0.581585, -0.088348, -0.015666, -0.155239, -0.097974, 1.078535, -0.552898, -0.548669, -0.200388, -0.182093, 0.286475, -0.154654, -0.146502, -0.176174, 0.296066, -0.138097, 0.226704, -0.590728, 0.338245, 0.363254, 0.163638, 0.15017, 0.156271, 0.342319, 0.341721]"
COc1cc(F)c(-c2ccc(CN)c(F)c2)c(F)c1,"[-0.133086, -0.200877, 0.321472, -0.403867, 0.314023, -0.143177, -0.222906, 0.124213, -0.168261, -0.098185, -0.041753, 0.055133, -0.684573, 0.248146, -0.160472, -0.270148, 0.305113, -0.14335, -0.380446, 0.112807, 0.100883, 0.100819, 0.154729, 0.116064, 0.104559, 0.044618, 0.071624, 0.284978, 0.285005, 0.142107, 0.164806]"
S=c1n(C2C3OC(OC3)C(=O)C2)nc(-c2occc2)n1C,"[-0.523305, 0.236476, 0.061468, 0.085114, 0.110015, -0.313877, 0.220956, -0.303566, -0.014207, 0.433455, -0.452626, -0.308707, -0.338001, 0.197168, 0.123442, -0.13627, 0.050223, -0.196262, -0.205995, -0.026015, -0.210075, 0.086667, 0.093583, 0.087259, 0.088393, 0.085072, 0.136104, 0.136187, 0.122099, 0.149437, 0.160954, 0.122553, 0.119683, 0.122595]"
S(/C(F)=C(\C(=O)OC)C(F)(F)F)CC(=O)C,"[0.030692, 0.288982, -0.094802, -0.454188, 0.624053, -0.504889, -0.247114, -0.122996, 0.804929, -0.255805, -0.23003, -0.252551, -0.292652, 0.563349, -0.475687, -0.483834, 0.11488, 0.10956, 0.107367, 0.158881, 0.150729, 0.150027, 0.152824, 0.158272]"
Cc1ccccc1Cc1nc(CS(=O)c2cccc(F)c2)no1,"[-0.377909, 0.109837, -0.159133, -0.097275, -0.10552, -0.146588, 0.050632, -0.264992, 0.436696, -0.494872, 0.360703, -0.325397, 0.55933, -0.576231, -0.011903, -0.126678, -0.047265, -0.218899, 0.316188, -0.162325, -0.257185, -0.289834, -0.085145, 0.121783, 0.118817, 0.117662, 0.107413, 0.102318, 0.105699, 0.107974, 0.139918, 0.134016, 0.156236, 0.167504, 0.124356, 0.118824, 0.142864, 0.148379]"
CC(=O)[C@@]1(c2ccccc2)CC2(CCN(C)CC2)O[C@H]1C,"[-0.477252, 0.509615, -0.459311, -0.070201, 0.065735, -0.154886, -0.089603, -0.108161, -0.092345, -0.141082, -0.255339, 0.321153, -0.243167, -0.012703, -0.197694, -0.233341, -0.018705, -0.241642, -0.351082, 0.230275, -0.407315, 0.129774, 0.147864, 0.159578, 0.105271, 0.104309, 0.104269, 0.104532, 0.113477, 0.101578, 0.09322, 0.088784, 0.102892, 0.056534, 0.046839, 0.092404, 0.099708, 0.072165, 0.069913, 0.052766, 0.090656, 0.089493, 0.0337, 0.124941, 0.126644, 0.11574]"
Cc1cc(C)c(-n2cc(CO)c(C(=O)O)n2)c(C)c1,"[-0.376452, 0.181565, -0.23737, 0.121624, -0.36971, -0.01241, 0.155655, -0.138319, -0.041243, 0.104178, -0.543716, -0.044359, 0.643222, -0.56001, -0.536096, -0.276966, 0.121947, -0.36888, -0.234438, 0.122906, 0.120244, 0.118688, 0.114427, 0.127788, 0.118446, 0.125515, 0.143926, 0.059586, 0.080997, 0.36927, 0.423327, 0.124042, 0.118847, 0.126132, 0.117634]"
O=C(N(c1nn2c(n1)cccc2-c1ccc(OC)cc1)C)C1CC1,"[-0.501711, 0.53332, -0.187139, 0.422505, -0.412166, 0.11822, 0.295823, -0.537378, -0.211142, -0.051648, -0.22349, 0.140593, -0.004105, -0.094616, -0.210011, 0.268872, -0.212733, -0.13247, -0.244376, -0.094459, -0.205891, -0.151162, -0.21061, -0.205992, 0.146284, 0.118052, 0.130549, 0.115395, 0.131748, 0.097732, 0.110531, 0.097517, 0.123622, 0.112119, 0.115916, 0.113316, 0.107736, 0.114814, 0.120299, 0.119102, 0.120054, 0.11698]"
O=c1c(-c2ccc(OC)cc2)c1-c1ccc(OC)cc1,"[-0.129685, 0.163416, -0.140392, 0.104132, -0.100583, -0.211394, 0.264496, -0.213965, -0.130247, -0.241162, -0.097924, -0.148946, 0.102626, -0.099842, -0.214661, 0.266587, -0.213406, -0.130331, -0.243095, -0.100523, 0.076972, 0.132428, 0.095866, 0.109649, 0.096489, 0.120407, 0.112507, 0.099413, 0.131162, 0.109231, 0.096924, 0.096007, 0.121272, 0.11657]"
CN(C)c1cnn(CCOc2ccc(Cl)cc2)c(=O)c1Cl,"[-0.2249, -0.014858, -0.230741, 0.128128, -0.072743, -0.208276, 0.053464, -0.072986, 0.051969, -0.250576, 0.261464, -0.224561, -0.132635, 0.125593, -0.157687, -0.139081, -0.191817, 0.393888, -0.547913, -0.124032, -0.062275, 0.116463, 0.108794, 0.096816, 0.102825, 0.112824, 0.122097, 0.109252, 0.112477, 0.098032, 0.073521, 0.071941, 0.129834, 0.127197, 0.125625, 0.132877]"
S1C2(SCC1)c1c(c(N)c3nc(N)[nH]c3c1)CC2,"[-0.150713, 0.115976, -0.154164, -0.130178, -0.12609, -0.013155, -0.052837, 0.158813, -0.672339, 0.075731, -0.572903, 0.554483, -0.696613, -0.398626, 0.142319, -0.246922, -0.147562, -0.184408, 0.118343, 0.094622, 0.117079, 0.09413, 0.29087, 0.291758, 0.347875, 0.342845, 0.331499, 0.118914, 0.083413, 0.085103, 0.088317, 0.09442]"
O=C(Nc1ccc(F)cc1F)C1=C(O)Nc2ccccc2O1,"[-0.569403, 0.483417, -0.390659, 0.099711, -0.135334, -0.243905, 0.317128, -0.159692, -0.353423, 0.250116, -0.124725, -0.197882, 0.411128, -0.484747, -0.392804, 0.134631, -0.193577, -0.108516, -0.107602, -0.201908, 0.168784, -0.186606, 0.306477, 0.133009, 0.145049, 0.177001, 0.39779, 0.342433, 0.130096, 0.108183, 0.109244, 0.136584]"
CC(C)(ONC(=O)Nc1ccccc1Cl)C(=O)O,"[-0.42017, 0.237067, -0.410871, -0.18098, -0.310842, 0.670604, -0.610396, -0.471447, 0.179652, -0.17751, -0.089607, -0.098261, -0.156343, 0.06235, -0.123441, 0.614229, -0.528388, -0.534306, 0.142495, 0.127728, 0.142238, 0.134732, 0.129628, 0.13186, 0.301375, 0.322335, 0.117317, 0.11571, 0.117905, 0.131884, 0.433451]"
S1C(c2ccc(OC(F)(F)F)cc2)=NC(C(=O)NO)C1,"[-0.091783, 0.214775, 0.022809, -0.096339, -0.179937, 0.270235, -0.405102, 0.965503, -0.263732, -0.262534, -0.249581, -0.183397, -0.086054, -0.392597, 0.064725, 0.498584, -0.525078, -0.250946, -0.397146, -0.171506, 0.121784, 0.14463, 0.145782, 0.121774, 0.100554, 0.303316, 0.343782, 0.117365, 0.120113]"
NC(C(=O)O)C(N)C(=O)OCC1c2ccccc2-c2ccccc21,"[-0.667091, 0.014567, 0.63319, -0.54925, -0.519821, 0.020606, -0.67576, 0.55398, -0.524965, -0.273063, 0.053161, -0.091451, 0.035851, -0.138499, -0.101187, -0.101279, -0.133143, 0.015363, 0.01216, -0.131957, -0.103517, -0.100464, -0.141969, 0.039631, 0.302047, 0.285764, 0.10446, 0.388612, 0.106956, 0.305187, 0.280222, 0.081179, 0.086923, 0.101946, 0.081789, 0.103743, 0.103307, 0.112131, 0.108345, 0.106183, 0.104199, 0.111916]"
Nc1nc(CN2CCOCC23CCCC3)nc2ccccc12,"[-0.647618, 0.459392, -0.530948, 0.415217, -0.119301, -0.238103, -0.067333, 0.051979, -0.302547, -0.009675, 0.1922, -0.197404, -0.119061, -0.113657, -0.197477, -0.494433, 0.246369, -0.160987, -0.06973, -0.109019, -0.105267, -0.124741, 0.33869, 0.347648, 0.086554, 0.068768, 0.078849, 0.051597, 0.045361, 0.067128, 0.076579, 0.052863, 0.082549, 0.091957, 0.06896, 0.060238, 0.065125, 0.061455, 0.075967, 0.07585, 0.119825, 0.109877, 0.110118, 0.106186]"
Cc1ccc(-c2nnnn2CS(=O)(=O)c2ccccc2)cc1,"[-0.381911, 0.173579, -0.154755, -0.084061, -0.008963, 0.234992, -0.313684, -0.072191, -0.152543, 0.098056, -0.23242, 1.052499, -0.546631, -0.555887, -0.112104, -0.08461, -0.084787, -0.064909, -0.081325, -0.080659, -0.117919, -0.15177, 0.120701, 0.119826, 0.126684, 0.116641, 0.12891, 0.169302, 0.14616, 0.124445, 0.117007, 0.114014, 0.111402, 0.095034, 0.119348, 0.11253]"
C=C(C)Cn1nnc(C#N)c1Cc1ccc(OC)cc1,"[-0.405521, 0.192635, -0.381584, -0.098145, 0.104822, -0.1292, -0.224129, 0.003504, 0.287454, -0.427264, 0.107558, -0.216664, 0.069353, -0.117486, -0.23369, 0.258605, -0.215978, -0.129324, -0.206503, -0.122206, 0.141093, 0.146834, 0.126304, 0.126306, 0.112291, 0.096174, 0.121726, 0.123487, 0.11389, 0.113458, 0.122876, 0.109026, 0.095609, 0.097211, 0.128065, 0.109412]"
OC1CN(C2CCCCC2)CC1C1(O)CCN(C2CCCCC2)C1,"[-0.545388, 0.238469, -0.108327, -0.238714, 0.116352, -0.17605, -0.123431, -0.126445, -0.119466, -0.176716, -0.052052, -0.145437, 0.340515, -0.598796, -0.238572, -0.017688, -0.247495, 0.119473, -0.175979, -0.114071, -0.124991, -0.116324, -0.17666, -0.104942, 0.377981, 0.0257, 0.066394, 0.057663, 0.023154, 0.075813, 0.075934, 0.066393, 0.066032, 0.063025, 0.068076, 0.065442, 0.065264, 0.070483, 0.078137, 0.058791, 0.05496, 0.077426, 0.362115, 0.09618, 0.087, 0.045665, 0.056096, 0.020817, 0.067471, 0.076324, 0.065347, 0.063729, 0.061752, 0.063965, 0.060472, 0.06339, 0.073712, 0.073179, 0.065115, 0.07374]"
CC(C)(C)OC(=O)N1CCN2C(CN)COCC2C1,"[-0.440106, 0.455529, -0.424059, -0.439959, -0.353847, 0.671267, -0.621882, -0.235977, -0.018486, -0.05213, -0.262845, 0.038688, 0.022896, -0.710232, 0.021684, -0.314343, 0.009352, 0.06735, -0.064271, 0.126614, 0.123493, 0.123381, 0.124017, 0.122538, 0.122016, 0.130665, 0.124371, 0.124137, 0.0655, 0.07908, 0.089448, 0.063587, 0.044155, 0.063457, 0.065844, 0.283158, 0.296339, 0.072831, 0.055006, 0.082441, 0.054944, 0.048001, 0.070882, 0.095467]"
Cc1nnc(C)n1N1CN(n2cnnc2)c2nc3ccccc3n2C1,"[-0.412045, 0.296978, -0.321282, -0.335574, 0.31597, -0.415637, -0.073388, -0.099302, 0.007091, -0.120977, 0.060386, 0.061257, -0.261891, -0.243004, 0.045373, 0.337349, -0.49292, 0.160909, -0.159278, -0.1131, -0.102361, -0.181574, 0.087837, -0.130052, 0.051295, 0.163009, 0.136697, 0.140229, 0.143318, 0.160415, 0.143489, 0.073156, 0.117108, 0.157656, 0.146647, 0.129946, 0.108123, 0.10742, 0.118902, 0.118361, 0.073467]"
O=S1(=O)CCN2C(=N1)Sc1cc(F)c(F)c(F)c12,"[-0.584782, 1.221455, -0.569904, -0.347785, 0.010248, -0.092614, 0.329055, -0.580162, 0.054194, -0.000352, -0.24015, 0.197491, -0.119853, 0.063046, -0.100289, 0.126269, -0.10619, 0.025082, 0.172703, 0.160259, 0.097384, 0.116782, 0.168113]"
S=C(NC(=O)C(C)C)/C=C1/N(C)c2c(cccc2)C1(C)C,"[-0.385507, 0.369614, -0.378395, 0.569628, -0.533507, 0.013323, -0.352341, -0.354935, -0.383792, 0.14543, -0.066678, -0.210773, 0.126714, -0.04288, -0.119953, -0.14179, -0.090053, -0.2093, 0.165214, -0.371251, -0.373672, 0.305674, 0.082402, 0.109934, 0.119102, 0.093252, 0.116644, 0.105257, 0.107987, 0.134517, 0.123546, 0.106723, 0.106386, 0.109677, 0.102411, 0.10577, 0.115165, 0.102897, 0.118413, 0.11755, 0.117038, 0.105889, 0.118671]"
CCc1c(O)nc(SCC(N)=O)n(-c2ccccc2F)c1=O,"[-0.333379, -0.075439, -0.274988, 0.452002, -0.467981, -0.482915, 0.321318, -0.02793, -0.27914, 0.645343, -0.695916, -0.593041, -0.19471, 0.049453, -0.122035, -0.106504, -0.050098, -0.218046, 0.237288, -0.13736, 0.499431, -0.526079, 0.109735, 0.095201, 0.113225, 0.070068, 0.097391, 0.407696, 0.159794, 0.147318, 0.317702, 0.350686, 0.13234, 0.115391, 0.115675, 0.148504]"
IC1=C(OC)C(=O)c2c(nc(C#N)cc2)C1=O,"[0.011744, -0.194814, 0.149295, -0.140951, -0.131121, 0.37547, -0.382458, -0.076302, 0.140406, -0.310953, 0.225356, 0.251887, -0.38469, -0.132623, -0.013515, 0.397031, -0.397144, 0.1116, 0.109088, 0.109812, 0.1466, 0.136282]"
N#Cc1ncc(C(F)(F)F)cc1OCc1cccnc1,"[-0.396032, 0.269909, 0.106865, -0.28836, 0.069899, -0.121019, 0.762272, -0.240681, -0.246619, -0.245691, -0.170252, 0.221548, -0.205854, 0.027328, 0.020237, -0.075241, -0.138112, 0.090601, -0.339041, 0.039592, 0.113751, 0.142577, 0.089855, 0.088702, 0.118036, 0.124292, 0.091282, 0.090153]"
COC(=O)C(NC(=O)CCc1nc2ccccc2oc1=O)C(C)C,"[-0.127787, -0.24411, 0.555451, -0.532073, -0.011758, -0.429991, 0.577928, -0.553772, -0.25326, -0.165466, 0.156892, -0.315233, 0.100547, -0.135335, -0.11451, -0.065223, -0.202769, 0.207155, -0.227247, 0.519516, -0.491261, 0.077923, -0.36703, -0.357721, 0.106068, 0.11449, 0.109288, 0.090129, 0.305838, 0.126834, 0.110194, 0.11522, 0.107326, 0.122379, 0.111941, 0.111836, 0.143574, 0.059955, 0.106161, 0.114651, 0.11626, 0.111766, 0.108889, 0.106339]"
O=C(O)c1cn(-c2cnco2)c(Br)n1,"[-0.536095, 0.627157, -0.513856, -0.005698, -0.04592, -0.043413, 0.244631, -0.116042, -0.349508, 0.229279, -0.183365, 0.276111, -0.016789, -0.415615, 0.405305, 0.157644, 0.155605, 0.130569]"
N#CC1COCCN1S(=O)(=O)Cc1ccc(F)cc1F,"[-0.424748, 0.274664, 0.068848, 0.008704, -0.268455, 0.032024, -0.055083, -0.352019, 1.151088, -0.547894, -0.566175, -0.331672, -0.027482, -0.079631, -0.246463, 0.337552, -0.156343, -0.358499, 0.288233, -0.141306, 0.100038, 0.106453, 0.074144, 0.093422, 0.064541, 0.101303, 0.084282, 0.152374, 0.163808, 0.128279, 0.146325, 0.179689]"
COc1ccc(Nc2nc3[nH]nc(C)c(=O)n3n2)cc1,"[-0.128746, -0.220083, 0.245517, -0.204073, -0.152786, 0.205108, -0.394366, 0.489072, -0.54912, 0.40666, -0.189722, -0.194796, 0.125367, -0.386053, 0.414114, -0.471042, -0.01416, -0.430531, -0.17865, -0.227315, 0.094382, 0.094433, 0.107972, 0.133619, 0.11883, 0.317014, 0.333807, 0.138007, 0.135834, 0.138445, 0.124344, 0.118918]"
CC(C)(C)OC(=O)NC1(C(=O)O)CCc2ccccc21,"[-0.436153, 0.458411, -0.419615, -0.438627, -0.348613, 0.74254, -0.615244, -0.512578, 0.132237, 0.62151, -0.532033, -0.525197, -0.190003, -0.160211, 0.087243, -0.146627, -0.096528, -0.104942, -0.120544, -0.027787, 0.127302, 0.126298, 0.119846, 0.115531, 0.118587, 0.120456, 0.125189, 0.121706, 0.128038, 0.309385, 0.428505, 0.092901, 0.098487, 0.088201, 0.090613, 0.108968, 0.101837, 0.102262, 0.108649]"
C[C@@H](CF)NC[C@H](O)COc1cccc2[nH]c(=O)[nH]c12,"[-0.391301, 0.149106, 0.056171, -0.194876, -0.460689, -0.058604, 0.200221, -0.565485, -0.023071, -0.227843, 0.183286, -0.263557, -0.079309, -0.232429, 0.165187, -0.432666, 0.672552, -0.628503, -0.41347, 0.0289, 0.111431, 0.112822, 0.107906, 0.062925, 0.050643, 0.051453, 0.245005, 0.051326, 0.082044, 0.063695, 0.377839, 0.082884, 0.077666, 0.121375, 0.106018, 0.128075, 0.346885, 0.336387]"
CC1(C)C(=O)Nc2ccc(C(N)C3CCCN3)cc21,"[-0.364568, 0.095877, -0.364806, 0.527, -0.550221, -0.426775, 0.178837, -0.204047, -0.124485, 0.033169, 0.108275, -0.68688, 0.102438, -0.173795, -0.14403, 0.015845, -0.469108, -0.167405, -0.040818, 0.117621, 0.119629, 0.117917, 0.118288, 0.115574, 0.118802, 0.339397, 0.121134, 0.10062, 0.051227, 0.280863, 0.268379, 0.040584, 0.065777, 0.078303, 0.068423, 0.071221, 0.064137, 0.040027, 0.247157, 0.11042]"
Cc1cccn(C(C)(C)C(=O)N(C)CCC(=O)O)c1=O,"[-0.356245, 0.008758, -0.095685, -0.194339, 0.011373, -0.129034, 0.211301, -0.39331, -0.401672, 0.411843, -0.513811, -0.121313, -0.22369, -0.004409, -0.316129, 0.692383, -0.57042, -0.557876, 0.430242, -0.541067, 0.122469, 0.119915, 0.119325, 0.121333, 0.125334, 0.112541, 0.13851, 0.12259, 0.124723, 0.133883, 0.134486, 0.11985, 0.117979, 0.120645, 0.101707, 0.096249, 0.089831, 0.12766, 0.127534, 0.376534]"
CNc1c(NS(=O)(=O)c2ccccc2F)c(=O)oc2ccccc12,"[-0.179747, -0.241085, 0.197376, -0.125842, -0.492427, 1.171825, -0.563474, -0.574413, -0.250911, -0.038024, -0.108865, -0.028134, -0.218882, 0.305675, -0.137474, 0.513424, -0.538378, -0.259745, 0.257594, -0.201907, -0.05789, -0.121009, -0.102748, -0.116673, 0.107694, 0.11245, 0.108438, 0.279175, 0.319644, 0.130601, 0.120131, 0.117666, 0.145732, 0.137276, 0.110842, 0.111553, 0.110532]"
S1(=O)(=O)N(Cc2ccccc2)C2(c3c1cccc3)C(=O)NC(=O)C2,"[1.135343, -0.548518, -0.56951, -0.345646, -0.038534, 0.068545, -0.148177, -0.088887, -0.098677, -0.088161, -0.12775, 0.096446, 0.04031, -0.130931, -0.064114, -0.087225, -0.059548, -0.120892, 0.512452, -0.477732, -0.475033, 0.604859, -0.518718, -0.350766, 0.103958, 0.073387, 0.10974, 0.106512, 0.105368, 0.10836, 0.117322, 0.13009, 0.120533, 0.118052, 0.127071, 0.352836, 0.151626, 0.156009]"
O=C(OC)C[C@@H]1[C@@H]2c3c(cc(O)cc3)CC[C@H]2[C@H]2[C@@](C)([C@@H](O)CC2)C1,"[-0.543971, 0.630221, -0.264835, -0.129376, -0.323748, 0.042474, -0.059133, -0.010822, 0.091836, -0.320306, 0.321997, -0.511885, -0.24375, -0.122262, -0.159278, -0.151247, -0.016982, -0.050826, 0.103144, -0.365228, 0.213286, -0.56297, -0.212002, -0.147601, -0.20557, 0.100037, 0.101876, 0.109559, 0.115594, 0.119985, 0.045135, 0.063313, 0.124276, 0.394961, 0.129311, 0.104083, 0.079269, 0.085804, 0.071525, 0.072762, 0.05339, 0.05743, 0.1144, 0.101772, 0.104236, 0.019457, 0.370502, 0.082206, 0.074893, 0.071958, 0.070202, 0.081012, 0.079885]"
O=C1C(c2ccc(F)cc2)=COC12CCN(Cc1ccccc1)CC2,"[-0.45681, 0.353417, -0.19878, 0.076432, -0.105187, -0.228462, 0.297373, -0.170798, -0.228705, -0.115081, 0.126086, -0.230295, 0.201078, -0.214966, -0.01276, -0.208935, -0.077646, 0.086092, -0.139838, -0.096353, -0.115637, -0.093382, -0.158242, -0.021612, -0.224074, 0.117297, 0.141875, 0.138558, 0.109434, 0.123753, 0.105863, 0.106193, 0.055761, 0.062781, 0.083989, 0.055664, 0.101579, 0.102229, 0.101728, 0.100078, 0.104748, 0.075487, 0.059897, 0.098261, 0.111908]"
CCCCCCS(=O)(=O)c1nsnc1C1=CCCN(C)C1,"[-0.335998, -0.07037, -0.124727, -0.118871, -0.1027, -0.315763, 1.09272, -0.563704, -0.570985, -0.010555, -0.309269, 0.37342, -0.372697, 0.196226, -0.01293, -0.108257, -0.151426, -0.034077, -0.175334, -0.227791, -0.070531, 0.103117, 0.098501, 0.100134, 0.06311, 0.054824, 0.072788, 0.064218, 0.06976, 0.071176, 0.087474, 0.070104, 0.1536, 0.127043, 0.107596, 0.086798, 0.089931, 0.075458, 0.058785, 0.102403, 0.101998, 0.075994, 0.084408, 0.094397]"
FC(F)(F)c1nc(N)n(N=Cc2cc(O)ccc2)c(=O)c1,"[-0.245117, 0.744403, -0.243614, -0.240144, 0.110785, -0.512091, 0.548683, -0.644669, -0.077289, -0.204332, 0.081009, 0.076204, -0.261995, 0.337972, -0.510005, -0.255438, -0.054654, -0.175414, 0.518402, -0.51745, -0.359824, 0.369276, 0.344024, 0.115184, 0.139173, 0.409576, 0.129431, 0.107733, 0.107864, 0.162317]"
O1c2c(ccc(N(C)C)c2)C(c2nc(C)ccc2)C(C#N)=C1N,"[-0.227762, 0.226765, -0.070735, -0.090239, -0.22597, 0.198871, -0.087056, -0.221747, -0.222, -0.324724, -0.042438, 0.237229, -0.430023, 0.325564, -0.40887, -0.21977, -0.02488, -0.206532, -0.274664, 0.309276, -0.50479, 0.451505, -0.670111, 0.114622, 0.113543, 0.090245, 0.111895, 0.101883, 0.09033, 0.111496, 0.103064, 0.137592, 0.089496, 0.12494, 0.129054, 0.126854, 0.12222, 0.105566, 0.118405, 0.352812, 0.359082]"
P(=O)(N1CCOCC1)(N1CCOCC1)C(C)(C)C,"[0.97713, -0.73289, -0.369427, -0.052612, 0.038696, -0.298022, 0.038971, -0.052089, -0.371243, -0.050359, 0.040549, -0.299073, 0.038927, -0.053685, 0.06035, -0.370739, -0.361622, -0.361458, 0.080284, 0.069627, 0.054579, 0.073854, 0.057308, 0.075227, 0.068777, 0.104024, 0.081634, 0.067608, 0.073654, 0.055239, 0.058689, 0.074376, 0.06595, 0.102972, 0.104804, 0.106482, 0.11691, 0.115355, 0.118883, 0.109409, 0.118779, 0.109227, 0.114946]"
CN1CCc2c(oc(N)c2C(=O)c2ccccc2F)C1,"[-0.229754, -0.177403, -0.035717, -0.165747, -0.033363, 0.107416, -0.234044, 0.482155, -0.638262, -0.337755, 0.440563, -0.52881, -0.123739, -0.091731, -0.12146, -0.065805, -0.229871, 0.269074, -0.154266, -0.087961, 0.076204, 0.1022, 0.098768, 0.074064, 0.068988, 0.078125, 0.090225, 0.358276, 0.360083, 0.116994, 0.108229, 0.10997, 0.141419, 0.076059, 0.096876]"
CCc1nc2cc(NC(=O)C3Oc4ccccc4O3)ccc2n1C,"[-0.313178, -0.165867, 0.31971, -0.51798, 0.164782, -0.247037, 0.194407, -0.427008, 0.479871, -0.532233, 0.241188, -0.256948, 0.156559, -0.195536, -0.11489, -0.112105, -0.196183, 0.160687, -0.249313, -0.188311, -0.160743, 0.063767, -0.048362, -0.216638, 0.111208, 0.110807, 0.10127, 0.096326, 0.114036, 0.143502, 0.329715, 0.071172, 0.135677, 0.104513, 0.106895, 0.139949, 0.120284, 0.121561, 0.119605, 0.11092, 0.123922]"
Cc1ccc(-c2ccccc2C2=[N+](C)C(C)(C)CO2)s1,"[-0.365262, 0.106765, -0.195435, -0.151363, -0.052311, 0.071407, -0.116835, -0.052767, -0.079741, -0.084687, -0.093316, 0.400365, -0.090242, -0.210689, 0.295139, -0.426631, -0.42051, -0.016408, -0.19494, 0.016087, 0.139813, 0.125154, 0.132448, 0.137506, 0.134931, 0.129836, 0.123071, 0.124907, 0.127441, 0.131502, 0.141478, 0.137543, 0.137246, 0.151224, 0.136295, 0.122274, 0.139035, 0.150121, 0.11642, 0.123129]"
CCCn1c(=O)c(-c2cccs2)nc2cc(S(N)(=O)=O)ccc12,"[-0.323166, -0.10002, -0.034504, -0.104253, 0.429226, -0.495593, 0.128382, -0.044141, -0.12192, -0.120611, -0.16298, 0.0821, -0.329364, 0.141646, -0.118461, -0.132096, 1.23412, -0.825661, -0.594305, -0.590281, -0.062378, -0.180552, 0.133497, 0.101488, 0.107631, 0.106209, 0.073116, 0.082638, 0.082145, 0.099398, 0.133582, 0.129134, 0.15505, 0.138001, 0.362901, 0.36085, 0.129276, 0.129896]"
COc1ccc(-c2nc(CN3C(C)C=CC3C)co2)cc1,"[-0.131213, -0.210625, 0.271953, -0.240577, -0.07049, -0.047427, 0.348655, -0.475029, 0.144628, -0.065012, -0.252701, 0.171184, -0.38156, -0.16766, -0.170646, 0.17449, -0.385338, -0.065209, -0.179213, -0.088953, -0.217663, 0.098007, 0.110786, 0.098001, 0.123806, 0.114146, 0.068669, 0.084885, 0.028459, 0.110173, 0.11513, 0.110295, 0.120035, 0.117281, 0.0316, 0.106681, 0.108709, 0.107016, 0.133782, 0.115731, 0.135213]"
S1(=O)(=O)N(c2ccccc2)C[C@@H](OC)[C@@]12CN(C(=O)OC)CC2,"[1.117587, -0.551187, -0.564745, -0.296771, 0.215481, -0.20084, -0.079341, -0.136765, -0.071319, -0.207272, -0.079298, 0.13733, -0.258132, -0.134155, -0.055651, -0.065229, -0.215334, 0.644151, -0.582564, -0.281141, -0.117057, -0.014472, -0.194181, 0.115158, 0.106353, 0.103901, 0.106044, 0.125597, 0.106902, 0.077268, 0.068178, 0.087866, 0.107264, 0.082981, 0.093674, 0.113375, 0.09811, 0.110443, 0.102382, 0.07682, 0.096145, 0.113697, 0.098745]"
S(C1=NN(c2ccccc2)CN(c2ccccc2)N1C)C,"[-0.083389, 0.194953, -0.321429, -0.038378, 0.167405, -0.210259, -0.082523, -0.134441, -0.079128, -0.18528, 0.018049, -0.16044, 0.14745, -0.170317, -0.085548, -0.110929, -0.082007, -0.171504, -0.062893, -0.243857, -0.332088, 0.114296, 0.104039, 0.098358, 0.101797, 0.112315, 0.071215, 0.094038, 0.121304, 0.107441, 0.103569, 0.108227, 0.117518, 0.122434, 0.118095, 0.104903, 0.135632, 0.155043, 0.136332]"
Cn1cc(-c2cnn3c(N)c(CCO)c(C4CCCNC4)nc23)cn1,"[-0.255954, 0.223173, -0.166353, -0.017063, -0.130115, -0.019569, -0.345206, 0.027217, 0.358747, -0.635166, -0.1977, -0.189897, 0.121948, -0.554698, 0.220946, -0.060497, -0.140268, -0.139205, 0.029019, -0.45504, -0.013477, -0.421376, 0.23954, -0.056842, -0.352075, 0.120654, 0.128329, 0.121866, 0.131632, 0.125479, 0.348117, 0.351912, 0.083999, 0.094352, 0.067844, 0.039964, 0.370034, 0.059536, 0.079051, 0.067764, 0.07824, 0.077552, 0.04346, 0.041344, 0.245151, 0.064474, 0.072731, 0.116422]"
CCCNC1CCCSc2c(F)ccc(F)c21,"[-0.324137, -0.115862, 0.019868, -0.458692, 0.150976, -0.195477, -0.122013, -0.140124, -0.07688, -0.085072, 0.232878, -0.155108, -0.200659, -0.212452, 0.240586, -0.14761, -0.088786, 0.098985, 0.097438, 0.096842, 0.069309, 0.069054, 0.059724, 0.054863, 0.248321, 0.059822, 0.083318, 0.077105, 0.077365, 0.07822, 0.105009, 0.115644, 0.145275, 0.142269]"
FC(F)(F)c1cc([N+]([O-])=O)c(C#N)c([N+]([O-])=O)c1,"[-0.240542, 0.758314, -0.23583, -0.236395, -0.044265, -0.10409, 0.074861, 0.568755, -0.337048, -0.333939, 0.004505, 0.259942, -0.335462, 0.074312, 0.568829, -0.334953, -0.335268, -0.098018, 0.166537, 0.159755]"
CC(=NNc1ccc(Cl)c(C(=O)O)c1)c1cc2ccccc2o1,"[-0.393005, 0.170103, -0.210133, -0.213102, 0.202971, -0.151936, -0.133439, 0.114316, -0.120379, -0.095468, 0.669873, -0.552213, -0.536854, -0.194411, 0.159431, -0.288441, 0.013681, -0.132502, -0.126457, -0.094062, -0.205368, 0.21139, -0.20262, 0.131828, 0.133867, 0.139297, 0.26707, 0.123372, 0.136961, 0.424311, 0.130734, 0.156328, 0.11465, 0.105049, 0.106484, 0.138674]"
CCC1CCc2c(sc3c2C(=O)NC(c2ccccn2)N3)C1,"[-0.329028, -0.107371, 0.038748, -0.154267, -0.148833, 0.05076, -0.049627, -0.025329, 0.180107, -0.270232, 0.559353, -0.579808, -0.487426, 0.244959, 0.16477, -0.165867, -0.029944, -0.153683, 0.098086, -0.382056, -0.387705, -0.18265, 0.09842, 0.097215, 0.098693, 0.063664, 0.066153, 0.052062, 0.075078, 0.073866, 0.083193, 0.093419, 0.329757, 0.069291, 0.115477, 0.11295, 0.11907, 0.084457, 0.313541, 0.086765, 0.083972]"
CSc1cc(OC2CC2)cnc1NS(C)(=O)=O,"[-0.351566, -0.05184, -0.057707, -0.210041, 0.198771, -0.252588, 0.162924, -0.260528, -0.273765, 0.005846, -0.358843, 0.340843, -0.568804, 1.295926, -0.529024, -0.613022, -0.593617, 0.154139, 0.13171, 0.138961, 0.126749, 0.072496, 0.11961, 0.132905, 0.129479, 0.121865, 0.109367, 0.309195, 0.19827, 0.190889, 0.181399]"
CCC1CNCC2CN(Cc3ccccc3)CCN12,"[-0.321225, -0.137735, 0.086645, -0.045583, -0.433215, -0.048619, 0.083966, -0.077508, -0.197325, -0.073183, 0.083226, -0.15531, -0.097772, -0.108262, -0.099455, -0.136937, -0.053954, -0.047561, -0.24277, 0.095723, 0.099893, 0.094571, 0.062958, 0.072347, 0.041985, 0.071608, 0.069964, 0.233802, 0.068718, 0.057824, 0.037885, 0.071303, 0.053607, 0.081378, 0.054217, 0.104115, 0.100839, 0.097407, 0.102421, 0.103273, 0.053173, 0.076799, 0.069667, 0.047099]"
Cc1nn(-c2ccccc2)cc1C1NC(=O)c2ccccc2N1,"[-0.382976, 0.217038, -0.363947, 0.144808, 0.148555, -0.169418, -0.076627, -0.116477, -0.075147, -0.185085, -0.108752, -0.173565, 0.325011, -0.480016, 0.550599, -0.585019, -0.174144, -0.069266, -0.154595, -0.056334, -0.223479, 0.247194, -0.443336, 0.129131, 0.136589, 0.129371, 0.120399, 0.111941, 0.107252, 0.109789, 0.122645, 0.142504, 0.026693, 0.320315, 0.113054, 0.107988, 0.105926, 0.123783, 0.2976]"
CCC(C)NC(=O)c1nc(CCS(=O)(=O)c2ccccc2)no1,"[-0.32194, -0.138229, 0.21786, -0.390836, -0.412452, 0.474125, -0.519544, 0.27706, -0.437487, 0.357394, -0.170299, -0.295188, 1.084491, -0.594234, -0.592008, -0.109868, -0.080937, -0.08859, -0.065622, -0.088368, -0.081017, -0.263299, -0.076059, 0.10462, 0.104801, 0.098786, 0.07972, 0.075799, 0.065878, 0.118214, 0.120102, 0.114282, 0.301757, 0.12922, 0.131515, 0.144198, 0.136405, 0.123808, 0.116238, 0.113174, 0.114475, 0.122053]"
CCc1nnsc1C(=O)Nc1nc2cc(Cl)ccc2n1C,"[-0.316079, -0.138965, 0.172893, -0.138725, -0.157999, 0.189465, -0.200367, 0.567383, -0.4937, -0.456589, 0.434062, -0.524109, 0.174408, -0.227896, 0.148401, -0.147725, -0.168963, -0.154189, 0.067475, -0.053111, -0.209867, 0.115371, 0.103156, 0.113808, 0.110537, 0.094986, 0.330334, 0.146902, 0.127112, 0.126203, 0.123698, 0.120792, 0.121298]"
O=C(Nc1nc2ccccc2[nH]1)C1CC2C=CC1C2,"[-0.497023, 0.567105, -0.473756, 0.512485, -0.519715, 0.1463, -0.163737, -0.123974, -0.110497, -0.202536, 0.144162, -0.403527, -0.140263, -0.177607, 0.034476, -0.156935, -0.153531, 0.013008, -0.197377, 0.329344, 0.122639, 0.101752, 0.100548, 0.120659, 0.330939, 0.089011, 0.083333, 0.080223, 0.068076, 0.109235, 0.111447, 0.077207, 0.087897, 0.090633]"
O=C(Nc1nnc(CC2=CCCCC2)s1)c1cccs1,"[-0.495912, 0.540637, -0.396447, 0.307452, -0.328223, -0.213362, 0.165912, -0.221624, 0.093667, -0.180341, -0.109149, -0.122671, -0.113764, -0.168426, -0.007747, -0.155503, -0.08029, -0.117118, -0.152613, 0.111747, 0.327526, 0.109049, 0.112078, 0.093128, 0.071172, 0.073142, 0.067228, 0.063662, 0.070781, 0.064206, 0.076015, 0.081534, 0.136895, 0.137309, 0.16005]"
N#CC(CCOc1ccccc1F)C(=O)N1CCCCCC1,"[-0.45143, 0.305724, -0.124559, -0.169887, 0.062927, -0.22978, 0.141946, -0.219125, -0.089792, -0.106813, -0.217618, 0.18709, -0.141943, 0.47561, -0.529552, -0.178175, -0.025255, -0.140028, -0.127114, -0.120443, -0.154589, -0.028771, 0.118316, 0.114375, 0.108429, 0.078702, 0.069538, 0.126978, 0.107271, 0.109928, 0.140927, 0.084711, 0.070497, 0.083599, 0.081272, 0.060707, 0.070001, 0.06643, 0.06889, 0.07436, 0.083771, 0.070094, 0.09278]"
Clc1cc2c(cc1)NS(=O)(=O)NC2(C#CCC)C(C)C,"[-0.148823, 0.127134, -0.168298, -0.080884, 0.230425, -0.187678, -0.141418, -0.560541, 1.318084, -0.582075, -0.564785, -0.568213, 0.281841, -0.196228, -0.036303, -0.039862, -0.321675, 0.055878, -0.353795, -0.35765, 0.118209, 0.129481, 0.130456, 0.352374, 0.333625, 0.099556, 0.098464, 0.108921, 0.108047, 0.109521, 0.06593, 0.113206, 0.104424, 0.10419, 0.112881, 0.102218, 0.103362]"
CS(=O)(=O)c1ccc(N)c(Br)n1,"[-0.5178, 1.140848, -0.622246, -0.616716, 0.022305, -0.102934, -0.160071, 0.248269, -0.617327, 0.136749, -0.113775, -0.309782, 0.182926, 0.180002, 0.198933, 0.138973, 0.142481, 0.342153, 0.327012]"
O=C1N=C(Nc2ccccc2)C(CC)(CC)C(=O)N1,"[-0.570214, 0.724869, -0.620973, 0.431028, -0.384037, 0.215681, -0.164026, -0.07523, -0.100334, -0.077605, -0.16894, -0.069199, -0.103148, -0.328404, -0.107847, -0.324497, 0.564134, -0.519595, -0.521892, 0.314348, 0.125241, 0.108851, 0.111153, 0.110915, 0.123744, 0.085274, 0.079469, 0.11286, 0.107847, 0.11057, 0.075941, 0.089211, 0.07998, 0.110316, 0.10742, 0.34709]"
NC1=Nc2nc3ccccc3n2C(c2ccc(F)c(F)c2F)N1,"[-0.680594, 0.625406, -0.62633, 0.481317, -0.536481, 0.158789, -0.16664, -0.122678, -0.118165, -0.191441, 0.100426, -0.225309, 0.298433, -0.127375, -0.093223, -0.21461, 0.214946, -0.125471, 0.060155, -0.09729, 0.176623, -0.100182, -0.485367, 0.359908, 0.34976, 0.120069, 0.099078, 0.100986, 0.106019, 0.052594, 0.124523, 0.151098, 0.331024]"
Cn1c(=O)oc2c(Cl)c(Cl)c(Br)cc12,"[-0.195248, -0.120071, 0.639574, -0.532892, -0.24828, 0.120042, 0.018577, -0.039117, 0.032557, -0.07175, 0.062046, -0.08274, -0.209647, 0.104958, 0.134322, 0.120528, 0.120851, 0.146289]"
Cc1nc(CN)cc(NCC2(c3ccccc3)CC2(C)C)n1,"[-0.429258, 0.49239, -0.517741, 0.280632, 0.000849, -0.676196, -0.388814, 0.435334, -0.379959, -0.007419, 0.011066, 0.064043, -0.153227, -0.09149, -0.110615, -0.095296, -0.134654, -0.331926, 0.208611, -0.375111, -0.37791, -0.528788, 0.129913, 0.132972, 0.136176, 0.077057, 0.080272, 0.27861, 0.279775, 0.140483, 0.288564, 0.068232, 0.067998, 0.101957, 0.099945, 0.103195, 0.103695, 0.109292, 0.121225, 0.125504, 0.111536, 0.111156, 0.11068, 0.109137, 0.107084, 0.111023]"
O=C(NC1CCCC1)c1nnc2oc3ccccc3n12,"[-0.561041, 0.488239, -0.427654, 0.180235, -0.186156, -0.118137, -0.110636, -0.184608, 0.117839, -0.203338, -0.348367, 0.420845, -0.185797, 0.171847, -0.180171, -0.080482, -0.0992, -0.142627, 0.099625, -0.105605, 0.308728, 0.0477, 0.081839, 0.082234, 0.068463, 0.067797, 0.065713, 0.061118, 0.07146, 0.079102, 0.14678, 0.112928, 0.118473, 0.142853]"
O=C1c2c3c(oc2=C(C)C(=O)C1(C)C)=C(C(=O)C)c1c(cccc1)O3,"[-0.455291, 0.437425, -0.257648, 0.22141, 0.143301, -0.15788, 0.192992, -0.091776, -0.335327, 0.384237, -0.46129, 0.017564, -0.362204, -0.357561, -0.141047, 0.532256, -0.457868, -0.476831, -0.004368, 0.205844, -0.198038, -0.068341, -0.102751, -0.118185, -0.124309, 0.120584, 0.125021, 0.126318, 0.115223, 0.120018, 0.117746, 0.11405, 0.123304, 0.124499, 0.147522, 0.147238, 0.155685, 0.145791, 0.114199, 0.114617, 0.123874]"
CC(C)NC(=O)C1CN(C)CC12Cc1ccccc1C2N,"[-0.3936, 0.245577, -0.393066, -0.442923, 0.545019, -0.62144, -0.156375, -0.045617, -0.160125, -0.224609, -0.083763, 0.087772, -0.242453, 0.078615, -0.151553, -0.108936, -0.110339, -0.139339, -0.019747, 0.137245, -0.693129, 0.115203, 0.109916, 0.116018, 0.040256, 0.110637, 0.114083, 0.117719, 0.305269, 0.093584, 0.06391, 0.061911, 0.099258, 0.075627, 0.100695, 0.073071, 0.060255, 0.096186, 0.098104, 0.107443, 0.101513, 0.100229, 0.101048, 0.065448, 0.288488, 0.276913]"
O=NN1C(C(C)(C)C)C(C(=O)OCC)C(=O)CC1C(C)(C)C,"[-0.350555, 0.115988, -0.005964, 0.019187, 0.223896, -0.38948, -0.383978, -0.384981, -0.289906, 0.60402, -0.519572, -0.295616, 0.12456, -0.367452, 0.519189, -0.452877, -0.323133, 0.047785, 0.232879, -0.391596, -0.387388, -0.394558, 0.079636, 0.103789, 0.125081, 0.107912, 0.113138, 0.116046, 0.107509, 0.105611, 0.119576, 0.118856, 0.130784, 0.070238, 0.065858, 0.11979, 0.116116, 0.118023, 0.141598, 0.141516, 0.061171, 0.092977, 0.117087, 0.108526, 0.110985, 0.118925, 0.109186, 0.107828, 0.103681, 0.118112]"
CC(C)N(C(C)C)C1CC2(OCCO2)c2ccccc21,"[-0.392119, 0.227274, -0.391627, -0.294011, 0.220287, -0.383117, -0.398244, 0.092638, -0.322504, 0.439173, -0.346067, 0.042349, 0.042819, -0.342817, -0.079198, -0.108706, -0.106588, -0.101449, -0.120606, 0.025765, 0.106024, 0.101473, 0.10133, 0.041858, 0.113935, 0.10739, 0.106654, 0.028264, 0.104804, 0.110364, 0.108676, 0.106246, 0.109059, 0.108658, 0.056273, 0.111087, 0.111342, 0.056409, 0.071868, 0.072117, 0.056854, 0.099782, 0.100875, 0.101752, 0.103658]"
O=C(c1nnc2sc(-c3ccccc3F)nn12)N1CCCCC1,"[-0.535237, 0.444516, 0.109274, -0.244469, -0.282304, 0.162974, 0.065316, 0.161985, -0.097884, -0.076929, -0.116043, -0.038803, -0.224158, 0.280063, -0.14979, -0.219128, 0.086319, -0.158047, -0.022191, -0.145954, -0.120634, -0.145751, -0.016467, 0.128036, 0.11836, 0.116367, 0.149901, 0.074883, 0.069467, 0.089719, 0.076021, 0.069354, 0.067761, 0.079586, 0.083943, 0.089996, 0.069952]"
CN1CC(C(=O)N2CCCC(n3nnc4cc(F)ccc34)C2)CC1=O,"[-0.212417, -0.128692, -0.047517, -0.090209, 0.484362, -0.533335, -0.192942, -0.021291, -0.143338, -0.178615, 0.084002, 0.042943, -0.089738, -0.279321, 0.133822, -0.274633, 0.29283, -0.162376, -0.207381, -0.130362, 0.051334, -0.074393, -0.286498, 0.519207, -0.572456, 0.101036, 0.114584, 0.10455, 0.077296, 0.072202, 0.091939, 0.071059, 0.075936, 0.068575, 0.09437, 0.099613, 0.091414, 0.075452, 0.164092, 0.14582, 0.12989, 0.099528, 0.090885, 0.12446, 0.124315]"
Cc1nccnc1SCC1CCN(C(=O)OC(C)(C)C)CC1,"[-0.400328, 0.24557, -0.330579, 0.021012, 0.037266, -0.304456, 0.106153, -0.090086, -0.170358, 0.044541, -0.179563, -0.015232, -0.244715, 0.672323, -0.594997, -0.360642, 0.449798, -0.436564, -0.436752, -0.419855, -0.009811, -0.184671, 0.131496, 0.134364, 0.131471, 0.095395, 0.100768, 0.10463, 0.100694, 0.058829, 0.089424, 0.08648, 0.06115, 0.085726, 0.125399, 0.126466, 0.121376, 0.122703, 0.12618, 0.120231, 0.119267, 0.120052, 0.119405, 0.063237, 0.086196, 0.088802, 0.082202]"
CCOC(=O)c1c(-c2ccc(OC)cc2)ccn1C,"[-0.364178, 0.124885, -0.28576, 0.542005, -0.534866, -0.125176, 0.015754, 0.043381, -0.09035, -0.220343, 0.260399, -0.220837, -0.132484, -0.2515, -0.110103, -0.265316, -0.075559, 0.097026, -0.233596, 0.114974, 0.114011, 0.113024, 0.064151, 0.063291, 0.109187, 0.126341, 0.094843, 0.094284, 0.108116, 0.115956, 0.104106, 0.136044, 0.124574, 0.111098, 0.114752, 0.117866]"
CCN(C(=O)Cc1ccc(Cl)cc1Cl)c1ccc(C)nn1,"[-0.358666, 0.040572, -0.228921, 0.54794, -0.53067, -0.307896, 0.058685, -0.100578, -0.163875, 0.171054, -0.12787, -0.228556, 0.112943, -0.086384, 0.273987, -0.161864, -0.122669, 0.258721, -0.401177, -0.222885, -0.245651, 0.107004, 0.116903, 0.118782, 0.085064, 0.078425, 0.138018, 0.115426, 0.126729, 0.130677, 0.144408, 0.133708, 0.131547, 0.133273, 0.130899, 0.132898]"
Cc1csc(C(NCc2ncc(C)o2)C2CC2)n1,"[-0.389691, 0.27979, -0.316145, 0.019313, 0.159017, 0.088497, -0.41123, -0.093901, 0.351999, -0.430822, -0.140448, 0.257315, -0.405164, -0.23422, -0.05358, -0.229206, -0.227601, -0.411743, 0.126048, 0.126899, 0.12724, 0.165722, 0.077179, 0.256441, 0.110179, 0.110241, 0.141238, 0.134772, 0.145676, 0.137382, 0.088703, 0.115214, 0.112428, 0.10057, 0.111891]"
CC(C)(C)N1CC(N2c3ccccc3Sc3ccccc32)C1,"[-0.411506, 0.338549, -0.400731, -0.400987, -0.259636, -0.090373, 0.095226, -0.178385, 0.146806, -0.185834, -0.087685, -0.11857, -0.124845, -0.022124, -0.059271, -0.019946, -0.126082, -0.123357, -0.091659, -0.182181, 0.146272, -0.090983, 0.117481, 0.107779, 0.107313, 0.1121, 0.115387, 0.109336, 0.111952, 0.109842, 0.115161, 0.07689, 0.074316, 0.048908, 0.119819, 0.10281, 0.105039, 0.114469, 0.115837, 0.108382, 0.10607, 0.116924, 0.07425, 0.077238]"
Cc1ccc(-n2nc(C)cc2OS(C)(=O)=O)cc1,"[-0.376134, 0.149136, -0.143897, -0.164772, 0.153328, 0.030661, -0.371111, 0.274059, -0.384248, -0.40274, 0.306928, -0.372897, 1.302013, -0.53311, -0.560655, -0.551639, -0.17739, -0.146209, 0.117348, 0.1181, 0.119567, 0.115275, 0.119944, 0.129117, 0.131605, 0.128046, 0.178928, 0.197592, 0.198341, 0.178614, 0.12415, 0.11205]"
Nc1ncc(N=Nc2cc(C(=O)O)ccc2Cl)s1,"[-0.598826, 0.414858, -0.453485, 0.05169, 0.024944, -0.141427, -0.18637, 0.10358, -0.146111, -0.066916, 0.653321, -0.582209, -0.553078, -0.079632, -0.142605, 0.097699, -0.097718, -0.03742, 0.383058, 0.372893, 0.13262, 0.137493, 0.444628, 0.129169, 0.139842]"
Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CN1CCC[C@H](C)C1,"[-0.383589, 0.169625, -0.190911, 0.310796, -0.489857, 0.305692, -0.496538, 0.159181, -0.167602, -0.109416, -0.118674, -0.170813, 0.103068, -0.157822, 0.489327, -0.556618, -0.27763, 0.133114, 0.071566, -0.045467, -0.147068, -0.162216, 0.063244, -0.363772, -0.094381, 0.134848, 0.119837, 0.143678, 0.122006, 0.103412, 0.104413, 0.122672, 0.121319, 0.105534, 0.092201, 0.103113, 0.087121, 0.080701, 0.083004, 0.056596, 0.108534, 0.110453, 0.118032, 0.106726, 0.10256]"
S(C(=O)NCC)CC(=O)c1ccc(OC)cc1,"[-0.129005, 0.488997, -0.549438, -0.419596, 0.084184, -0.353841, -0.259103, 0.463516, -0.463721, -0.088966, -0.060677, -0.219672, 0.286559, -0.202539, -0.136293, -0.241677, -0.068263, 0.317765, 0.059206, 0.059367, 0.121606, 0.112616, 0.11311, 0.141288, 0.140212, 0.113941, 0.136753, 0.100561, 0.113185, 0.100555, 0.12314, 0.116231]"
C=CCn1c(=NC(=O)CC)n(CC=C)c2ccccc12,"[-0.318404, -0.054838, -0.020638, -0.12481, 0.437838, -0.62412, 0.617775, -0.586927, -0.211017, -0.301888, -0.128253, -0.007406, -0.050351, -0.33872, 0.091803, -0.175159, -0.107353, -0.106147, -0.173815, 0.088355, 0.132129, 0.140946, 0.098884, 0.105584, 0.095216, 0.090585, 0.096587, 0.100703, 0.101833, 0.095842, 0.093009, 0.100924, 0.104723, 0.138341, 0.140962, 0.120001, 0.109148, 0.105337, 0.123321]"
NC1CC(c2ccc(Br)s2)OC1=O,"[-0.692682, 0.097691, -0.244959, 0.200048, -0.036954, -0.142487, -0.156571, 0.003461, -0.060758, 0.052006, -0.296859, 0.577255, -0.523141, 0.297877, 0.294066, 0.061842, 0.108629, 0.111109, 0.06942, 0.135979, 0.14503]"
CS(=O)(=O)c1cc(Br)cc(Br)c1O,"[-0.526795, 1.179245, -0.604383, -0.606151, -0.192658, -0.104279, 0.102066, -0.108253, -0.135029, -0.012623, -0.06611, 0.286583, -0.459443, 0.183593, 0.194692, 0.182876, 0.14112, 0.145073, 0.400476]"
Cc1ccccc1-n1cnnc1S(=O)(=O)C(C)C(N)=O,"[-0.374168, 0.104565, -0.151389, -0.081641, -0.090438, -0.144349, 0.074932, -0.005611, 0.090672, -0.239867, -0.234256, 0.046833, 1.04324, -0.528758, -0.571777, -0.208141, -0.346514, 0.626367, -0.701373, -0.542295, 0.117757, 0.131225, 0.1307, 0.11633, 0.110563, 0.113766, 0.127999, 0.146894, 0.153453, 0.138171, 0.11993, 0.128886, 0.346144, 0.352153]"
CC(=O)OC1C(CO)C=CC1OC(=O)c1ccccc1,"[-0.4972, 0.695045, -0.553171, -0.329643, 0.135962, -0.083695, 0.095891, -0.547409, -0.094878, -0.188065, 0.156749, -0.30461, 0.579605, -0.531797, -0.069488, -0.091846, -0.095939, -0.077522, -0.09735, -0.089534, 0.164811, 0.156442, 0.153287, 0.073613, 0.085102, 0.068758, 0.046411, 0.368407, 0.114769, 0.127681, 0.075081, 0.110673, 0.110388, 0.107654, 0.110596, 0.115221]"
COc1cccc(C(O)C(N)CC(F)(F)F)c1,"[-0.131128, -0.216944, 0.273549, -0.25253, -0.055952, -0.181716, 0.04437, 0.165743, -0.55286, 0.188513, -0.704456, -0.405725, 0.804267, -0.257736, -0.27088, -0.262837, -0.264534, 0.09579, 0.096421, 0.110247, 0.120309, 0.106848, 0.106889, 0.047853, 0.379016, 0.037526, 0.272035, 0.287792, 0.146312, 0.142984, 0.130833]"
COC(=O)c1cn(C2CCCCC2OC(=O)C2CC2C)nn1,"[-0.13134, -0.233381, 0.559229, -0.52791, -0.043382, -0.071774, 0.114633, 0.042432, -0.17709, -0.114895, -0.123941, -0.183006, 0.158375, -0.336571, 0.616223, -0.535704, -0.212523, -0.253585, 0.061749, -0.350028, -0.120349, -0.216288, 0.106015, 0.115293, 0.104548, 0.157804, 0.086841, 0.088607, 0.085854, 0.077078, 0.077124, 0.071347, 0.076533, 0.08861, 0.09269, 0.065588, 0.12549, 0.121745, 0.125029, 0.080781, 0.10985, 0.111544, 0.11076]"
Cc1nn(C)c2oc(N)c(C(=O)c3cscn3)c12,"[-0.373872, 0.218239, -0.418297, 0.130857, -0.231023, 0.195453, -0.224814, 0.480067, -0.623044, -0.279888, 0.409475, -0.519736, 0.122559, -0.238565, 0.088763, 0.007372, -0.327999, -0.199229, 0.129521, 0.123675, 0.112235, 0.131715, 0.114425, 0.126908, 0.358832, 0.364255, 0.173205, 0.148913]"
O=S1(=O)N=C(Oc2ccccc2)c2ccccc21,"[-0.540832, 1.172801, -0.536541, -0.539133, 0.445423, -0.224321, 0.252939, -0.202826, -0.069202, -0.120916, -0.061022, -0.213131, -0.062498, -0.072135, -0.074329, -0.064009, -0.069958, -0.114643, 0.139993, 0.111672, 0.109731, 0.113955, 0.134673, 0.11205, 0.11997, 0.120385, 0.131902]"
Nc1nonc1-c1noc(-c2cc3c(ccc4ccccc34)oc2=O)n1,"[-0.62655, 0.349866, -0.340304, 0.083904, -0.165568, -0.000315, 0.304884, -0.243968, -0.082037, 0.400853, -0.190187, -0.005755, -0.088557, 0.279702, -0.205291, -0.069524, 0.044641, -0.129381, -0.09559, -0.073405, -0.147843, 0.057718, -0.234844, 0.579283, -0.503969, -0.434635, 0.36407, 0.325167, 0.130977, 0.15015, 0.120229, 0.115019, 0.109657, 0.108139, 0.113461]"
COc1cc2c(c(OC)c1OC(C)C)C(C(C)C)NCC2,"[-0.131086, -0.22813, 0.160905, -0.294482, 0.093191, -0.104023, 0.124038, -0.172518, -0.129477, 0.022262, -0.281053, 0.286943, -0.400966, -0.408393, 0.11288, 0.07553, -0.368385, -0.364706, -0.478521, 0.018919, -0.177634, 0.088964, 0.101211, 0.089845, 0.126866, 0.103546, 0.083485, 0.093151, 0.031412, 0.116704, 0.11768, 0.117831, 0.120905, 0.127036, 0.11269, 0.049802, 0.045393, 0.096154, 0.104068, 0.095211, 0.097813, 0.102226, 0.100306, 0.247974, 0.066657, 0.035839, 0.084169, 0.087769]"
O(c1c(C2=CC[C@@]3(C)[C@@H](C2)CC[C@@H]3O)ccc(O)c1)C,"[-0.185892, 0.235578, -0.088176, 0.072929, -0.172561, -0.160225, 0.106813, -0.371717, -0.005858, -0.193998, -0.145606, -0.212871, 0.215783, -0.565759, -0.088376, -0.3068, 0.348683, -0.511142, -0.370907, -0.131384, 0.094239, 0.071639, 0.084455, 0.103786, 0.099006, 0.104848, 0.05352, 0.07717, 0.08402, 0.068099, 0.069357, 0.074518, 0.082158, 0.017413, 0.369845, 0.103001, 0.125224, 0.407267, 0.139647, 0.108659, 0.096337, 0.097277]"
S=C1S/C(=C2/SCCCN2C)C(=O)N1c1ccccc1,"[-0.425853, 0.197697, 0.001227, -0.295617, 0.154373, -0.019261, -0.139265, -0.145029, -0.042112, 0.000319, -0.230528, 0.494957, -0.529697, -0.165767, 0.194033, -0.153809, -0.09026, -0.095505, -0.084662, -0.157045, 0.11275, 0.108994, 0.095264, 0.102036, 0.095393, 0.083641, 0.112757, 0.124625, 0.121211, 0.130975, 0.108476, 0.102278, 0.107787, 0.125615]"
CCN1C(=O)C2C3CC4C(OC1(c1ccccc1)C24)C3O,"[-0.35138, 0.051841, -0.259623, 0.494796, -0.55266, -0.153759, -0.042914, -0.188722, -0.055755, 0.110905, -0.359365, 0.308574, 0.001772, -0.123371, -0.097232, -0.102536, -0.099293, -0.122199, -0.120728, 0.165409, -0.563658, 0.100671, 0.111349, 0.109401, 0.072172, 0.07224, 0.108824, 0.085778, 0.094012, 0.095192, 0.082776, 0.072179, 0.110615, 0.104083, 0.102607, 0.105745, 0.108415, 0.100733, 0.04491, 0.378198]"
F[C@@H]1[C@@](O)(C#C)[C@]2(C)[C@H]([C@H]3[C@@H](c4c(cc(O)cc4)CC3)[C@@H](OC)C2)C1,"[-0.188696, 0.194377, 0.242392, -0.541319, -0.059688, -0.332316, 0.083494, -0.376986, -0.043602, -0.009151, -0.097435, -0.00305, 0.08787, -0.32639, 0.320707, -0.519853, -0.245618, -0.119874, -0.154026, -0.151262, 0.179082, -0.260103, -0.13528, -0.234879, -0.245108, 0.045295, 0.390831, 0.245359, 0.113839, 0.114906, 0.111792, 0.061618, 0.057494, 0.062067, 0.124103, 0.403572, 0.126983, 0.105255, 0.080024, 0.084378, 0.075009, 0.073661, 0.019914, 0.081112, 0.080404, 0.100923, 0.095517, 0.081092, 0.096492, 0.105075]"
Clc1c(Cl)cc2[nH]c(=O)c(=O)[nH]c2c1C(n1ncnc1)CC,"[-0.055392, 0.036805, 0.098636, -0.093816, -0.234246, 0.169418, -0.363496, 0.444688, -0.497895, 0.445843, -0.489074, -0.3547, 0.11093, -0.073548, 0.083337, 0.083282, -0.333804, 0.151799, -0.421614, 0.098648, -0.130115, -0.329783, 0.153553, 0.345754, 0.309264, 0.074808, 0.124994, 0.130446, 0.094477, 0.096848, 0.108199, 0.118955, 0.096799]"
Cc1ccc(N)c2c(Br)cnc(C(N)=O)c12,"[-0.375236, 0.096291, -0.127096, -0.21805, 0.266437, -0.66209, -0.041196, 0.041569, -0.106803, 0.008304, -0.323458, 0.088468, 0.583105, -0.689488, -0.557241, -0.026116, 0.108683, 0.118065, 0.126363, 0.113519, 0.127454, 0.326505, 0.322542, 0.105687, 0.34004, 0.353743]"
CCc1noc(C(C)Sc2nnc(-n3nc(C)cc3C)n2N)n1,"[-0.312056, -0.151448, 0.356173, -0.291414, -0.081399, 0.375915, -0.006426, -0.360609, -0.063185, 0.165943, -0.293469, -0.308682, 0.271139, 0.052878, -0.379878, 0.275039, -0.383792, -0.37926, 0.228754, -0.392598, 0.073905, -0.521622, -0.485916, 0.10942, 0.108365, 0.110331, 0.106472, 0.111711, 0.126014, 0.12278, 0.131307, 0.128965, 0.13001, 0.130607, 0.13098, 0.164628, 0.133976, 0.139381, 0.133127, 0.297238, 0.296697]"
CC(=O)Nc1ccc(NCCN2CCOCC2)c(=O)cc1,"[-0.487284, 0.63042, -0.550835, -0.455605, 0.203475, -0.184235, -0.21412, 0.115289, -0.356779, 0.000699, -0.06121, -0.206546, -0.078488, 0.045521, -0.309373, 0.048381, -0.074189, 0.424745, -0.485899, -0.227868, -0.091372, 0.149262, 0.149202, 0.147486, 0.31059, 0.116662, 0.110482, 0.273128, 0.072371, 0.059252, 0.058345, 0.082382, 0.089694, 0.065867, 0.046708, 0.065429, 0.048177, 0.073531, 0.071562, 0.061477, 0.139622, 0.124045]"
CCOc1c(OC)cc(CCN)cc1SCC,"[-0.360523, 0.11222, -0.251627, 0.077356, 0.172028, -0.185084, -0.133476, -0.30654, 0.136034, -0.208446, 0.077951, -0.690007, -0.228344, -0.013103, -0.117307, -0.083631, -0.317638, 0.116867, 0.111001, 0.110787, 0.050647, 0.050466, 0.110655, 0.099497, 0.09934, 0.110971, 0.087054, 0.086349, 0.055204, 0.05976, 0.270155, 0.279035, 0.114143, 0.102135, 0.082622, 0.111441, 0.103634, 0.108375]"
CCn1c(Cc2ccccc2)nnc1S(=O)(=O)C(C)C(N)=O,"[-0.353234, 0.023173, -0.042766, 0.277145, -0.253836, 0.1057, -0.147315, -0.084919, -0.106556, -0.090651, -0.155363, -0.293911, -0.239547, 0.03046, 1.043726, -0.568834, -0.546841, -0.212938, -0.345688, 0.627313, -0.704206, -0.545526, 0.118565, 0.1269, 0.113909, 0.103583, 0.077665, 0.139952, 0.121662, 0.110929, 0.107805, 0.106396, 0.106074, 0.107698, 0.151377, 0.12803, 0.122015, 0.139671, 0.353834, 0.348546]"
O=C(Nn1c(N)nnc1N)C(=O)Nc1cc(C(=O)C)ccc1,"[-0.486832, 0.400419, -0.248478, -0.047437, 0.383587, -0.697184, -0.352046, -0.392163, 0.432755, -0.679445, 0.438659, -0.485258, -0.380005, 0.246513, -0.199978, -0.030469, 0.520068, -0.486269, -0.472465, -0.122184, -0.07424, -0.172403, 0.294192, 0.337914, 0.329539, 0.336426, 0.354674, 0.322801, 0.131322, 0.154756, 0.145993, 0.143098, 0.108007, 0.114415, 0.131717]"
CC1CCCCC1OCCSc1nnc(N2CCOCC2)n1C,"[-0.365012, 0.024561, -0.154135, -0.121762, -0.108614, -0.201111, 0.170711, -0.318534, 0.072755, -0.154, -0.089293, 0.180624, -0.306349, -0.340024, 0.311496, -0.235939, -0.058336, 0.047341, -0.308522, 0.049435, -0.058605, -0.063622, -0.200023, 0.102361, 0.103044, 0.104343, 0.059933, 0.070825, 0.066161, 0.064722, 0.060765, 0.060526, 0.066141, 0.075975, 0.088821, 0.029109, 0.054854, 0.053175, 0.116734, 0.114545, 0.072521, 0.101541, 0.05148, 0.07139, 0.05081, 0.078591, 0.077107, 0.075692, 0.116301, 0.121351, 0.118141]"
ClCCc1c(=O)[nH]c(=O)n(C2SC(CO)C(O)C2)c1,"[-0.208657, -0.027165, -0.151046, -0.126989, 0.546042, -0.531727, -0.479487, 0.644678, -0.58014, -0.176573, 0.130549, -0.187612, -0.084024, 0.094111, -0.538456, 0.247675, -0.565968, -0.254199, 0.030416, 0.107022, 0.09941, 0.100948, 0.101564, 0.349997, 0.098478, 0.096161, 0.047, 0.075591, 0.372882, 0.039997, 0.385181, 0.108033, 0.112814, 0.123494]"
CCOC(=O)C1(NC2CCCC2)COc2cc(O)ccc21,"[-0.3627, 0.124263, -0.281842, 0.555857, -0.509861, 0.094445, -0.489899, 0.164294, -0.174296, -0.115409, -0.11079, -0.19763, -0.008598, -0.24347, 0.249201, -0.354095, 0.353367, -0.509097, -0.310338, -0.050576, -0.128984, 0.117921, 0.116515, 0.115793, 0.065709, 0.07119, 0.258016, 0.046388, 0.078295, 0.075699, 0.062785, 0.061258, 0.060457, 0.063406, 0.076641, 0.072501, 0.083223, 0.082189, 0.154943, 0.40886, 0.124472, 0.109896]"
CCOC(=O)C1N=CN=C1C(=O)NCc1ccccc1,"[-0.36362, 0.127339, -0.278534, 0.599029, -0.519518, -0.071361, -0.363871, 0.250519, -0.365277, 0.161619, 0.480049, -0.536031, -0.369788, -0.00888, 0.069683, -0.149962, -0.088425, -0.102748, -0.092623, -0.145996, 0.117006, 0.117575, 0.118565, 0.070072, 0.069889, 0.152761, 0.117987, 0.293362, 0.082057, 0.090374, 0.111787, 0.102578, 0.105295, 0.105742, 0.113346]"
CCOC(=O)c1csc(N(C(=O)C=C(C)C)C2CC2)n1,"[-0.375945, 0.127055, -0.291458, 0.591221, -0.516207, 0.067461, -0.23548, 0.081229, 0.280329, -0.235392, 0.575588, -0.539914, -0.372525, 0.262688, -0.388544, -0.385879, 0.104943, -0.259086, -0.251707, -0.360954, 0.116086, 0.121851, 0.118765, 0.066848, 0.072915, 0.174073, 0.145672, 0.122888, 0.12406, 0.118947, 0.125731, 0.122734, 0.128273, 0.0815, 0.116882, 0.120167, 0.120506, 0.124676]"
Cc1ccc(CNc2c(C#N)cnn2C(C)(C)C)cc1,"[-0.37708, 0.157356, -0.153973, -0.140893, 0.049584, -0.021921, -0.399742, 0.249718, -0.183954, 0.312695, -0.482996, -0.021823, -0.285957, 0.018734, 0.341751, -0.416797, -0.402848, -0.419053, -0.133236, -0.149416, 0.116633, 0.118179, 0.119187, 0.106238, 0.104625, 0.089931, 0.088344, 0.265376, 0.135129, 0.119081, 0.1337, 0.129558, 0.129281, 0.116964, 0.122887, 0.106447, 0.119394, 0.131955, 0.099761, 0.107182]"
Nc1c(-c2nc3ccccc3s2)nnn1-c1ccccc1,"[-0.611727, 0.316481, -0.075954, 0.188201, -0.404967, 0.18477, -0.16662, -0.097798, -0.108261, -0.126729, -0.019704, -0.00062, -0.212745, -0.13519, -0.010082, 0.161598, -0.165656, -0.071848, -0.101855, -0.0765, -0.174022, 0.337581, 0.327433, 0.1231, 0.106412, 0.109108, 0.119649, 0.12992, 0.111474, 0.110548, 0.112467, 0.121539]"
CCCN1CNC(=S)N(CCc2ccccc2)C1,"[-0.325421, -0.098502, -0.02623, -0.238417, 0.122569, -0.381677, 0.39968, -0.671396, -0.139395, -0.009108, -0.200831, 0.112862, -0.159897, -0.099598, -0.112696, -0.094504, -0.149761, 0.068769, 0.101589, 0.102484, 0.097456, 0.066069, 0.077245, 0.04238, 0.075268, 0.041923, 0.0841, 0.314495, 0.084727, 0.076036, 0.096566, 0.085114, 0.104504, 0.102072, 0.102627, 0.104074, 0.107583, 0.050908, 0.086331]"
Cc1ccccc1N=C(N)N[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C,"[-0.357603, 0.067699, -0.154347, -0.135879, -0.099813, -0.198267, 0.203384, -0.572797, 0.581918, -0.72295, -0.459228, 0.122284, -0.219861, -0.034009, -0.154017, -0.182246, 0.079795, -0.374607, 0.151376, -0.380431, -0.375937, 0.113458, 0.112486, 0.106678, 0.099308, 0.095674, 0.09752, 0.112482, 0.329655, 0.327084, 0.268712, 0.053416, 0.081756, 0.080718, 0.06343, 0.069877, 0.073247, 0.076998, 0.077923, 0.098518, 0.111659, 0.117419, 0.114785, 0.106283, 0.105408, 0.107429, 0.106339, 0.107273]"
Fc1c([N+]([O-])=O)c2c(cc1[N+]([O-])=O)C(C)(C)CCC2,"[-0.10303, 0.255614, -0.107459, 0.598647, -0.373654, -0.371374, 0.104305, 0.00914, -0.101487, -0.054249, 0.603283, -0.388644, -0.374578, 0.200341, -0.388753, -0.387453, -0.185492, -0.118066, -0.179643, 0.129006, 0.118844, 0.110957, 0.115114, 0.112252, 0.119228, 0.112099, 0.084612, 0.085067, 0.084206, 0.074911, 0.106825, 0.10943]"
c1ccc(C2(n3cnc4cc5c(cc34)OCCO5)CC2)cc1,"[-0.09946, -0.095576, -0.139145, 0.025559, 0.185513, -0.096936, 0.133713, -0.45618, 0.141237, -0.258154, 0.131829, 0.146838, -0.287761, 0.089751, -0.240727, 0.016235, 0.012251, -0.245377, -0.273064, -0.262588, -0.132428, -0.091577, 0.101335, 0.105677, 0.107756, 0.113439, 0.14988, 0.140045, 0.092863, 0.075877, 0.095446, 0.075763, 0.132413, 0.130852, 0.13168, 0.131781, 0.105506, 0.105736]"
O=P(O)(O)Oc1ccc(SC(F)(F)F)cc1,"[-0.843351, 1.574615, -0.706676, -0.685744, -0.450754, 0.336402, -0.201868, -0.092037, 0.048551, -0.196843, 0.717255, -0.226243, -0.232767, -0.242911, -0.079041, -0.223327, 0.480053, 0.481656, 0.148701, 0.12555, 0.125551, 0.143229]"
CCCCCCCc1nsnc1C1=CCCN(C)C1,"[-0.326628, -0.07403, -0.123281, -0.127353, -0.120407, -0.119084, -0.187372, 0.21299, -0.397515, 0.280853, -0.386616, 0.153922, 0.001518, -0.118404, -0.148149, -0.031931, -0.185472, -0.22321, -0.062992, 0.096864, 0.095769, 0.094812, 0.059205, 0.059064, 0.061486, 0.06449, 0.066161, 0.065617, 0.066783, 0.065669, 0.079191, 0.063913, 0.100802, 0.091409, 0.103782, 0.091163, 0.083675, 0.065296, 0.069788, 0.074638, 0.10059, 0.100449, 0.072105, 0.090441]"
CC[C@@]1(C)CC(NC(=O)C(=NOC)C(N)=NO)=NO1,"[-0.317084, -0.171528, 0.335827, -0.42454, -0.312992, 0.359575, -0.412765, 0.523578, -0.492935, -0.022217, -0.16395, -0.09094, -0.163189, 0.338319, -0.648972, -0.309656, -0.371048, -0.31429, -0.190153, 0.102436, 0.106113, 0.101626, 0.087128, 0.087047, 0.126029, 0.123623, 0.129072, 0.13026, 0.133812, 0.326932, 0.108197, 0.108488, 0.117517, 0.34223, 0.331269, 0.387182]"
Cn1cc(C(=O)O)c(S(=O)(=O)Nc2ccccn2)n1,"[-0.257368, 0.242078, -0.054933, -0.171754, 0.663708, -0.569394, -0.52679, -0.014502, 1.182665, -0.558228, -0.554264, -0.560683, 0.405242, -0.226347, -0.017441, -0.178787, 0.10968, -0.417965, -0.283217, 0.134329, 0.136527, 0.141546, 0.159815, 0.439401, 0.339185, 0.119946, 0.110863, 0.117187, 0.089503]"
Cc1cc(=O)c(C(=O)NCC(C)N(C)C)nn1-c1ccc(Cl)cc1,"[-0.413528, 0.278867, -0.327756, 0.395839, -0.551496, -0.035092, 0.508935, -0.59535, -0.392955, -0.023134, 0.136004, -0.392397, -0.181566, -0.236223, -0.226771, -0.191363, 0.050113, 0.122281, -0.130485, -0.134098, 0.157075, -0.134747, -0.136216, -0.127502, 0.150243, 0.147539, 0.155433, 0.162479, 0.291083, 0.081653, 0.08229, 0.052482, 0.111241, 0.117463, 0.107446, 0.098313, 0.094837, 0.083039, 0.078554, 0.100052, 0.10195, 0.143342, 0.139986, 0.140117, 0.142025]"
CC(Nc1nccn2nnnc12)C(O)c1ccc(Br)cc1,"[-0.383048, 0.159923, -0.362338, 0.329767, -0.407163, 0.056386, -0.13647, 0.180025, -0.187099, -0.067452, -0.294889, 0.116032, 0.145992, -0.534758, 0.02236, -0.110684, -0.138025, 0.112463, -0.144081, -0.136672, -0.121908, 0.115853, 0.122594, 0.12311, 0.064724, 0.302276, 0.111109, 0.144254, 0.04907, 0.383489, 0.113256, 0.126617, 0.125959, 0.11933]"
O=C1C2=C[C@@H](O)[C@H]3[C@@](CO)([C@@H]2CC[C@@]1(C=C)C)CCCC3(C)C,"[-0.463094, 0.412293, -0.039135, -0.20067, 0.250393, -0.547375, -0.142286, 0.08247, 0.047402, -0.526388, -0.049009, -0.145472, -0.171343, 0.075436, -0.057979, -0.344811, -0.362062, -0.167288, -0.121261, -0.173442, 0.211079, -0.388344, -0.38906, 0.120028, 0.059267, 0.367358, 0.059878, 0.051657, 0.048536, 0.36913, 0.059826, 0.076196, 0.079414, 0.07415, 0.086409, 0.091433, 0.13477, 0.133278, 0.119272, 0.117637, 0.116167, 0.075988, 0.077489, 0.072441, 0.060926, 0.074816, 0.068455, 0.100869, 0.106312, 0.104595, 0.099927, 0.096486, 0.107236]"
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](N)C[C@]12C,"[-0.479357, 0.554991, -0.519613, -0.165913, -0.146513, -0.157783, -0.051867, -0.026045, -0.140484, -0.179581, 0.161908, -0.349101, 0.512174, -0.572309, -0.261596, -0.161511, 0.118838, -0.378233, -0.102781, 0.195924, -0.694137, -0.26292, 0.1586, -0.383868, 0.136971, 0.152224, 0.15391, 0.103855, 0.077761, 0.07214, 0.073486, 0.076716, 0.061797, 0.053295, 0.071274, 0.079601, 0.097078, 0.104054, 0.130052, 0.115181, 0.111059, 0.073246, 0.07789, 0.117528, 0.115638, 0.115476, 0.067202, 0.040125, 0.278932, 0.279445, 0.077957, 0.079083, 0.10774, 0.115696, 0.114765]"
CCC(CC#N)NC(=O)Nc1cccc(Br)c1COC,"[-0.322993, -0.142367, 0.189851, -0.224612, 0.342045, -0.483333, -0.509034, 0.682419, -0.578134, -0.486622, 0.215197, -0.182164, -0.059808, -0.1679, 0.089321, -0.124828, -0.093189, 0.037528, -0.249212, -0.128123, 0.109031, 0.106154, 0.102564, 0.076965, 0.084989, 0.073511, 0.139001, 0.13336, 0.305524, 0.303188, 0.131564, 0.113993, 0.121908, 0.076966, 0.054323, 0.079433, 0.081288, 0.102192]"
Cc1cc(C)c(C(=O)N2CCNCC2)c(C)c1Br,"[-0.372473, 0.132408, -0.222781, 0.147697, -0.376496, -0.149685, 0.479074, -0.563697, -0.159085, -0.05463, -0.009886, -0.426557, -0.016412, -0.059205, 0.106216, -0.373683, -0.024922, -0.112403, 0.12059, 0.120262, 0.124126, 0.118445, 0.118252, 0.122825, 0.127914, 0.091408, 0.067677, 0.065367, 0.080621, 0.233689, 0.064359, 0.074938, 0.08384, 0.070821, 0.12315, 0.130613, 0.117622]"
O=c1cc(Cl)cc(-c2nccc(Cl)c2O)[nH]1,"[-0.605652, 0.572588, -0.344068, 0.233175, -0.107568, -0.302555, 0.23414, 0.071877, -0.331567, 0.087083, -0.175296, 0.051606, -0.0729, 0.204358, -0.428284, -0.348522, 0.164301, 0.14564, 0.098648, 0.145154, 0.397529, 0.310314]"
S=c1oc2c(n1CCC(=O)NCCC)cccc2,"[-0.489943, 0.368027, -0.194035, 0.179678, 0.079824, -0.099509, 0.016878, -0.297238, 0.575027, -0.572113, -0.43516, 0.031826, -0.105546, -0.327133, -0.163353, -0.103424, -0.095726, -0.178021, 0.092442, 0.095924, 0.112123, 0.124403, 0.306128, 0.059954, 0.080336, 0.067537, 0.072305, 0.10364, 0.101052, 0.099533, 0.128492, 0.114428, 0.10977, 0.141873]"
NC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1,"[-0.693814, 0.589791, -0.556876, -0.05577, -0.196661, -0.03302, -0.210945, -0.073041, 0.047718, -0.30921, 0.042865, -0.071672, 0.059069, -0.136102, -0.088089, -0.105289, -0.09478, -0.140097, 0.075858, -0.140312, -0.097618, -0.10945, -0.102035, -0.126617, 0.349777, 0.330458, 0.079992, 0.090792, 0.063576, 0.055135, 0.071617, 0.063992, 0.073095, 0.048027, 0.047728, 0.065136, 0.093627, 0.06441, 0.109312, 0.103659, 0.102832, 0.102636, 0.099188, 0.097252, 0.099254, 0.100142, 0.102699, 0.111761]"
COC1C(CN)C1c1ccccc1Br,"[-0.136037, -0.249603, 0.098338, -0.14752, 0.073826, -0.694757, -0.144948, 0.059377, -0.133644, -0.098768, -0.086092, -0.146327, 0.060642, -0.115435, 0.083932, 0.0826, 0.104626, 0.061986, 0.093816, 0.054006, 0.068844, 0.276548, 0.266764, 0.114386, 0.114859, 0.106706, 0.111808, 0.120068]"
CC(CCO)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O,"[-0.3602, 0.085806, -0.217976, 0.12769, -0.576553, -0.159623, -0.18019, 0.128926, -0.381421, 0.02512, -0.356177, -0.154522, -0.167565, 0.088594, -0.377179, -0.059993, -0.237039, 0.199517, -0.579138, 0.090164, -0.556492, 0.29143, -0.42114, -0.567774, 0.101987, 0.103785, 0.099124, 0.043755, 0.075098, 0.076896, 0.062636, 0.033092, 0.374948, 0.068614, 0.071076, 0.06369, 0.06639, 0.10725, 0.104511, 0.107087, 0.049857, 0.101508, 0.101182, 0.097256, 0.072512, 0.065308, 0.077471, 0.07547, 0.104508, 0.102805, 0.113861, 0.053872, 0.08616, 0.087618, 0.031642, 0.372926, 0.054444, 0.381408, 0.111915, 0.118822, 0.119912, 0.375343]"
Cc1ccc(S(=O)(=O)c2ncccc2CNCCCO)cc1,"[-0.382339, 0.193935, -0.155543, -0.065361, -0.110837, 1.032632, -0.575824, -0.585237, 0.025585, -0.321096, 0.09987, -0.125442, -0.081831, 0.063524, -0.03431, -0.432063, 0.021509, -0.180312, 0.129796, -0.57066, -0.062634, -0.159105, 0.126382, 0.122275, 0.126765, 0.121146, 0.121676, 0.091087, 0.124209, 0.124204, 0.079466, 0.059777, 0.237635, 0.038284, 0.066782, 0.085816, 0.075335, 0.0357, 0.033068, 0.367998, 0.11823, 0.119907]"
O=C1N2c3c(cccc3Cc3c2cccc3)C1C(=O)NC1=NN=CC1,"[-0.482085, 0.516799, -0.152617, 0.081152, 0.007081, -0.134749, -0.105743, -0.138903, 0.041672, -0.18289, 0.026662, 0.143052, -0.176291, -0.091284, -0.107683, -0.144904, -0.270511, 0.588506, -0.503115, -0.422704, 0.387501, -0.354246, -0.217498, 0.076444, -0.299215, 0.109266, 0.109847, 0.11896, 0.103294, 0.104979, 0.12722, 0.110605, 0.105858, 0.11385, 0.139818, 0.339471, 0.114777, 0.148501, 0.169125]"
CCC(N)(CC)CSc1ncnc2sc(C)cc12,"[-0.31805, -0.167815, 0.296346, -0.74517, -0.147871, -0.320016, -0.201035, -0.043062, 0.203436, -0.390198, 0.259303, -0.406922, 0.185386, 0.005281, 0.126617, -0.366109, -0.227649, -0.058273, 0.096463, 0.103798, 0.09181, 0.076838, 0.060079, 0.295739, 0.291257, 0.075628, 0.072134, 0.104251, 0.098244, 0.096853, 0.116246, 0.112513, 0.084072, 0.132661, 0.138757, 0.132293, 0.136163]"
Cc1noc2nc(C(Cl)(Cl)Cl)[nH]c(=O)c12,"[-0.390645, 0.296547, -0.261835, -0.075514, 0.399337, -0.428973, 0.345686, 0.218245, -0.067564, -0.081861, -0.081722, -0.397, 0.589921, -0.52846, -0.309505, 0.148343, 0.143862, 0.148631, 0.33251]"
O1C=C2C3(OCCO3)CC[C@@]3(C#N)c4c(ccc(O)c4)C[C@@H]1[C@@H]23,"[-0.258212, 0.052706, -0.193086, 0.448053, -0.348138, 0.042394, 0.040211, -0.338798, -0.243548, -0.159741, 0.072546, 0.282992, -0.44952, 0.025461, 0.038358, -0.114069, -0.258525, 0.332688, -0.499244, -0.271814, -0.23488, 0.193791, -0.078367, 0.119214, 0.058297, 0.067991, 0.077513, 0.054476, 0.113543, 0.104168, 0.095981, 0.101098, 0.111026, 0.128321, 0.397659, 0.137995, 0.105035, 0.097346, 0.063335, 0.085743]"
CC1(C)CN=C(CNC(=O)CN2CCN(c3ccc(F)cc3)C2=O)O1,"[-0.427734, 0.378345, -0.430516, -0.066964, -0.503985, 0.415253, -0.062304, -0.400744, 0.552115, -0.565372, -0.151692, -0.207798, -0.033987, -0.030011, -0.216152, 0.185263, -0.161337, -0.213375, 0.278373, -0.173632, -0.217272, -0.177215, 0.572637, -0.563756, -0.325593, 0.124028, 0.123722, 0.12542, 0.12584, 0.127681, 0.125066, 0.089571, 0.088504, 0.112864, 0.115083, 0.303735, 0.115661, 0.101773, 0.082701, 0.084028, 0.088209, 0.083152, 0.129602, 0.141814, 0.141973, 0.117025]"
CNC1CCN(S(=O)(=O)C(C)c2cnccn2)CC1,"[-0.179917, -0.392307, 0.166273, -0.212238, -0.008037, -0.293032, 1.076528, -0.573552, -0.562738, -0.149226, -0.34805, 0.202176, 0.010374, -0.276153, 0.038294, 0.056017, -0.322043, 0.008027, -0.203435, 0.094654, 0.067016, 0.096414, 0.241459, 0.01928, 0.087838, 0.0877, 0.088586, 0.077563, 0.116416, 0.130876, 0.120052, 0.097889, 0.113378, 0.099863, 0.098981, 0.068386, 0.065424, 0.1002, 0.091064]"
COc1cccc(OC)c1-c1cn[nH]c(=O)c1CC(=O)O,"[-0.126788, -0.198949, 0.247094, -0.284667, -0.036365, -0.255993, 0.246924, -0.195264, -0.134038, -0.196499, 0.067545, -0.027676, -0.172817, -0.195062, 0.474358, -0.570327, -0.033636, -0.30667, 0.70043, -0.547172, -0.554598, 0.111763, 0.100764, 0.096897, 0.12283, 0.109929, 0.129914, 0.104616, 0.101495, 0.086758, 0.11461, 0.312004, 0.138478, 0.151669, 0.418442]"
CC1(C)CC2CC(C)(CN2C2=NC=NC3=NC=NC23)C1,"[-0.386401, 0.238493, -0.389826, -0.236038, 0.126515, -0.243733, 0.184784, -0.384495, -0.096878, -0.058905, 0.365967, -0.521389, 0.323212, -0.512277, 0.410203, -0.486157, 0.257348, -0.427518, -0.054671, -0.242189, 0.09525, 0.111499, 0.108881, 0.104268, 0.109624, 0.109606, 0.093201, 0.087043, 0.070327, 0.110062, 0.100391, 0.115337, 0.111053, 0.115043, 0.09358, 0.095237, 0.083684, 0.106245, 0.143926, 0.082779, 0.08692]"
S1C=NN2C(=O)C(Cc3ccccc3)C(=O)N(CC)C12,"[-0.046411, 0.006143, -0.194354, -0.108482, 0.502258, -0.461641, -0.212604, -0.174544, 0.107311, -0.157348, -0.099616, -0.116407, -0.095541, -0.153396, 0.504331, -0.511341, -0.231865, 0.032232, -0.354693, 0.164376, 0.162653, 0.13562, 0.098652, 0.10311, 0.105802, 0.100231, 0.102401, 0.103317, 0.113286, 0.061761, 0.095239, 0.12272, 0.116871, 0.107612, 0.072318]"
Cc1ccc(-n2c(C(=O)O)cc(=O)cc2C(=O)O)cc1,"[-0.378889, 0.17089, -0.144089, -0.113009, 0.110247, -0.042299, 0.075688, 0.629893, -0.513104, -0.527006, -0.289734, 0.467196, -0.548603, -0.289614, 0.080482, 0.628206, -0.512247, -0.525387, -0.155257, -0.149446, 0.123857, 0.120063, 0.121581, 0.118296, 0.125865, 0.430267, 0.15868, 0.155705, 0.428895, 0.12746, 0.115414]"
S(c1[n+]([O-])cccc1)C(C(=O)Nc1cc([N+]([O-])=O)ccc1)C,"[-0.052804, 0.056012, 0.320206, -0.524457, -0.053155, -0.114951, -0.072983, -0.140922, -0.075156, 0.536095, -0.497658, -0.424513, 0.267987, -0.218438, 0.069457, 0.583874, -0.395798, -0.383143, -0.142355, -0.064968, -0.167985, -0.338854, 0.138016, 0.135703, 0.127106, 0.140313, 0.115971, 0.285107, 0.14528, 0.129281, 0.119956, 0.123121, 0.122685, 0.11966, 0.132312]"
O=C(O)/C=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1,"[-0.561318, 0.689975, -0.560722, -0.293333, 0.00407, -0.040705, -0.082393, 0.151621, 0.148707, -0.182317, -0.077535, -0.109411, -0.078114, -0.165623, -0.318683, 0.069165, 0.187941, -0.274294, 0.014788, -0.131444, -0.124693, -0.093267, -0.202419, 0.20611, -0.191258, 0.419322, 0.139536, 0.110101, 0.142262, 0.128605, 0.111167, 0.106155, 0.111901, 0.120264, 0.161004, 0.116941, 0.106113, 0.10666, 0.135121]"
CCn1c(C)c(N)c(=O)n1-c1ccc(F)cc1F,"[-0.355194, 0.004036, -0.082187, 0.094629, -0.365674, 0.009748, -0.614855, 0.400214, -0.516281, -0.129286, 0.036023, -0.119948, -0.243736, 0.321015, -0.1633, -0.353321, 0.258228, -0.126438, 0.116179, 0.111049, 0.107889, 0.066177, 0.084384, 0.138207, 0.132117, 0.126869, 0.307549, 0.311643, 0.120342, 0.146382, 0.177541]"
O=S(=O)(c1ccccc1)n1ncc2c(CO)cccc12,"[-0.540092, 1.119313, -0.524293, -0.113035, -0.064553, -0.086816, -0.057305, -0.088783, -0.072582, -0.11916, -0.248028, -0.017159, -0.076441, 0.035428, 0.090481, -0.538239, -0.169104, -0.071151, -0.182723, 0.150277, 0.117302, 0.120763, 0.11357, 0.119267, 0.126118, 0.126139, 0.05396, 0.079551, 0.36931, 0.108011, 0.110578, 0.129397]"
S(c1nc(N(C#N)C)nc(N(C)C)n1)CC(=O)OCC,"[-0.034821, 0.404194, -0.535606, 0.518967, -0.083068, 0.388663, -0.500507, -0.214741, -0.561715, 0.514489, -0.055824, -0.21818, -0.221261, -0.518807, -0.296411, 0.622372, -0.539851, -0.278458, 0.120566, -0.359112, 0.126912, 0.132357, 0.120783, 0.113148, 0.105096, 0.116008, 0.107333, 0.119305, 0.113531, 0.161038, 0.151226, 0.065081, 0.06848, 0.116384, 0.11632, 0.116109]"
O(c1c(OC)c(C(OC)CN(N)C)ccc1OC)C,"[-0.207515, 0.016679, 0.123191, -0.172687, -0.12206, -0.100783, 0.151967, -0.275769, -0.127814, -0.099577, -0.037661, -0.620045, -0.244872, -0.100801, -0.27062, 0.168799, -0.186832, -0.129199, -0.140999, 0.097656, 0.093467, 0.09142, 0.03615, 0.097979, 0.080777, 0.076159, 0.058655, 0.093001, 0.279758, 0.273553, 0.078239, 0.106141, 0.098516, 0.113183, 0.119767, 0.097608, 0.107604, 0.097152, 0.10205, 0.0866, 0.091165]"
CC(=O)NC(C)(C)c1cnnn1-c1nonc1N,"[-0.471737, 0.647391, -0.610611, -0.491869, 0.334406, -0.427445, -0.417737, 0.05637, -0.124375, -0.185241, -0.123643, 0.083599, 0.125338, -0.200077, 0.075744, -0.323931, 0.311311, -0.622104, 0.154775, 0.152003, 0.142881, 0.300974, 0.133395, 0.127658, 0.122367, 0.13068, 0.121983, 0.129361, 0.161666, 0.32754, 0.359329]"
O=C1C(C=O)=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@](O)(C)CC[C@@H]12,"[-0.542135, 0.456177, -0.174526, 0.357034, -0.469118, -0.00515, 0.106531, -0.365676, 0.147303, -0.326244, -0.173999, -0.147488, -0.019843, -0.127892, 0.228161, -0.5601, -0.252266, 0.083124, -0.365227, 0.349501, -0.598282, -0.438924, -0.226333, -0.148844, -0.050855, 0.05031, 0.112789, 0.131754, 0.128066, 0.126302, 0.135729, 0.104289, 0.105172, 0.082871, 0.073791, 0.058276, 0.079668, 0.054676, 0.385801, 0.089184, 0.090022, 0.112902, 0.099836, 0.113231, 0.387537, 0.11886, 0.12268, 0.121094, 0.084639, 0.0855, 0.076585, 0.071592, 0.061914]"
O=C(c1ccccc1)C[n+]1c2n(c(-c3ccc(OC)cc3)c1)CCC2,"[-0.442001, 0.433676, -0.053887, -0.087109, -0.08849, -0.056157, -0.09144, -0.106527, -0.1546, 0.032844, 0.266566, -0.035191, 0.098811, -0.007519, -0.101625, -0.202387, 0.275964, -0.202726, -0.137103, -0.229465, -0.093492, -0.154201, -0.016863, -0.123644, -0.212317, 0.117799, 0.118097, 0.112163, 0.116701, 0.109504, 0.136218, 0.137428, 0.109045, 0.138004, 0.117713, 0.101975, 0.102269, 0.126936, 0.113481, 0.164094, 0.098285, 0.100922, 0.105307, 0.101035, 0.128425, 0.133481]"
O=C1N2c3c(cc(C(n4cncc4)C(C)C)cc3CC1)CC2,"[-0.57254, 0.521739, -0.160419, 0.066809, 0.040286, -0.190088, 0.031489, 0.033319, 0.006909, 0.072474, -0.414744, -0.051073, -0.127054, 0.085815, -0.363403, -0.364526, -0.204674, 0.027768, -0.135744, -0.255153, -0.172758, -0.003769, 0.106426, 0.069219, 0.118316, 0.115478, 0.124937, 0.057419, 0.105285, 0.102575, 0.110437, 0.113507, 0.107268, 0.10204, 0.112815, 0.095969, 0.088742, 0.119765, 0.116044, 0.099494, 0.101438, 0.078831, 0.08333]"
Brc1c(O)c2[n+]([O-])cccc2c(Br)c1,"[-0.071995, -0.001367, 0.245784, -0.466953, -0.014951, 0.342784, -0.504787, -0.052483, -0.104656, -0.114701, 0.026461, 0.046986, -0.102399, -0.152098, 0.386216, 0.143406, 0.136473, 0.115043, 0.143236]"
CCNC(=O)N1C[C@@H](c2cccc(F)c2F)[C@@H]2[C@H]1C1CCN2CC1,"[-0.363174, 0.098532, -0.471262, 0.618445, -0.60207, -0.268877, -0.059873, -0.045553, -0.010289, -0.138883, -0.090466, -0.215955, 0.177717, -0.141946, 0.116382, -0.119248, 0.052547, 0.050805, -0.014892, -0.185901, -0.02883, -0.227157, -0.018118, -0.17935, 0.114303, 0.107749, 0.108954, 0.049117, 0.074012, 0.28507, 0.063178, 0.093821, 0.087162, 0.107476, 0.111666, 0.140042, 0.058349, 0.047602, 0.057956, 0.076949, 0.073605, 0.064777, 0.067513, 0.057481, 0.067347, 0.074852, 0.078436]"
COc1ccc(-n2nc(C(=O)O)cc2C(C)(C)C)cc1,"[-0.131645, -0.210067, 0.266825, -0.199068, -0.12125, 0.10262, 0.11471, -0.305235, 0.01425, 0.638799, -0.560261, -0.540133, -0.285225, 0.083671, 0.229311, -0.385373, -0.386522, -0.376969, -0.11627, -0.22837, 0.099047, 0.097604, 0.112531, 0.133438, 0.127179, 0.420796, 0.14842, 0.112393, 0.115932, 0.101966, 0.103804, 0.115239, 0.113214, 0.112225, 0.112853, 0.114387, 0.129546, 0.125628]"
Cn1c(=O)c2c3nc4cc(F)ccc4cc3c(=O)n(C)c2n(C)c1=O,"[-0.200336, -0.201465, 0.519496, -0.504828, -0.323998, 0.261799, -0.368692, 0.24573, -0.313939, 0.328039, -0.156187, -0.222884, -0.086461, -0.001979, -0.052233, -0.158673, 0.486888, -0.515482, -0.11402, -0.221071, 0.299375, -0.175753, -0.207028, 0.580935, -0.555527, 0.122566, 0.11512, 0.120697, 0.161957, 0.145787, 0.121045, 0.123022, 0.115355, 0.128161, 0.133524, 0.131768, 0.127203, 0.112092]"
FC(F)(F)C1(c2ccccc2)NC(=O)N(Cc2cnccc2)C1=O,"[-0.223471, 0.712589, -0.232128, -0.228769, -0.053033, 0.034513, -0.121782, -0.080217, -0.089366, -0.078222, -0.132808, -0.481571, 0.652821, -0.540398, -0.267183, -0.035926, 0.016268, 0.045062, -0.3397, 0.092373, -0.136926, -0.084392, 0.484184, -0.44406, 0.108166, 0.10754, 0.107251, 0.107983, 0.116384, 0.344484, 0.108986, 0.108657, 0.093841, 0.087648, 0.121174, 0.120031]"
N#Cc1sc(Br)nc1C(F)(F)F,"[-0.372278, 0.279126, -0.052126, 0.18634, 0.159312, 0.02789, -0.299682, 0.022073, 0.744314, -0.237692, -0.237302, -0.219976]"
O=C1C2=C([C@@H](O)C(C)(C)C1)C[C@@]1(C)C[C@]2(O)CC(C)(C)C1,"[-0.481161, 0.476208, -0.208644, 0.083771, 0.15394, -0.535396, 0.171151, -0.381396, -0.388678, -0.313964, -0.237821, 0.20566, -0.389177, -0.265994, 0.356909, -0.604177, -0.279588, 0.247667, -0.386994, -0.389452, -0.233656, 0.070201, 0.364246, 0.106834, 0.112147, 0.108578, 0.100979, 0.110144, 0.12678, 0.123115, 0.117558, 0.096749, 0.110826, 0.107911, 0.107594, 0.109859, 0.09752, 0.099696, 0.363014, 0.082417, 0.098494, 0.107119, 0.10583, 0.104627, 0.101651, 0.109072, 0.10422, 0.084241, 0.069368]"
COC(c1ccccc1Cl)C(C)NC(=O)c1ccnc(C)n1,"[-0.130671, -0.271492, 0.100462, -0.026677, -0.120851, -0.102895, -0.073931, -0.161744, 0.118657, -0.116176, 0.152389, -0.389466, -0.42441, 0.503508, -0.545475, 0.177407, -0.229365, 0.158212, -0.426344, 0.488534, -0.439624, -0.434468, 0.099869, 0.08555, 0.074536, 0.052898, 0.117182, 0.110852, 0.113414, 0.129853, 0.069785, 0.12619, 0.122334, 0.115617, 0.311279, 0.144031, 0.095663, 0.139861, 0.146876, 0.138629]"
O=S(=O)(O)Cc1ccc(Br)cc1,"[-0.609387, 1.311168, -0.597174, -0.642463, -0.360521, 0.10829, -0.116762, -0.132393, 0.120057, -0.133513, -0.131883, -0.116844, 0.46493, 0.165846, 0.16481, 0.124768, 0.128047, 0.129093, 0.12393]"
S=C(N1C(C)CN(C(=O)OCC)C(C)C1)Nc1ccccc1,"[-0.551579, 0.378758, -0.185334, 0.144901, -0.383282, -0.080241, -0.272267, 0.651318, -0.599845, -0.294091, 0.122374, -0.36391, 0.169034, -0.387954, -0.089499, -0.394147, 0.229354, -0.188533, -0.083003, -0.111303, -0.078612, -0.169756, 0.070016, 0.105855, 0.11985, 0.12883, 0.076122, 0.107643, 0.064655, 0.067363, 0.115541, 0.114626, 0.116662, 0.061045, 0.114863, 0.111279, 0.121768, 0.0967, 0.08859, 0.299225, 0.124289, 0.103468, 0.104662, 0.103378, 0.121185]"
O=c1c(CC(F)(F)F)c(O)[nH]c2c(-c3ccccn3)cnn12,"[-0.494884, 0.47847, -0.260795, -0.315833, 0.806299, -0.261803, -0.265266, -0.270715, 0.455789, -0.46056, -0.391649, 0.249436, -0.200602, 0.257347, -0.20271, -0.032348, -0.163899, 0.101513, -0.369693, 0.011443, -0.286505, -0.011959, 0.154737, 0.147528, 0.423412, 0.332289, 0.11382, 0.113723, 0.120577, 0.089841, 0.133]"
c1ccc2c(c1)CCN2c1nnc(C2CCCN2)o1,"[-0.12765, -0.095643, -0.191994, 0.131252, 0.036606, -0.148236, -0.176371, -0.006084, -0.16332, 0.44887, -0.393647, -0.348838, 0.311488, 0.08152, -0.17168, -0.144696, 0.012301, -0.472726, -0.233362, 0.109036, 0.113602, 0.113431, 0.119864, 0.106448, 0.107677, 0.089862, 0.085988, 0.093321, 0.084937, 0.088991, 0.075222, 0.075545, 0.048547, 0.075989, 0.263749]"
Cc1nc(C(N)C(C)(C)C)sc1C(=O)N(C)C,"[-0.384814, 0.251628, -0.379356, 0.161276, 0.102176, -0.674476, 0.222986, -0.387296, -0.391479, -0.386592, 0.024324, -0.223667, 0.500798, -0.550412, -0.08531, -0.223525, -0.227425, 0.122375, 0.131671, 0.132268, 0.079917, 0.297673, 0.284243, 0.116083, 0.11042, 0.104946, 0.10565, 0.10187, 0.108212, 0.11225, 0.107002, 0.100555, 0.102414, 0.118329, 0.103064, 0.104592, 0.096349, 0.111282]"
CC1NC(=O)OC1(c1ccccc1)c1ccccc1,"[-0.392003, 0.161604, -0.502527, 0.724223, -0.614979, -0.338964, 0.187076, 0.02037, -0.123736, -0.091216, -0.103363, -0.092436, -0.145782, 0.030438, -0.128806, -0.09089, -0.103875, -0.091059, -0.126606, 0.121809, 0.120909, 0.120082, 0.052776, 0.344418, 0.118088, 0.107658, 0.104416, 0.105126, 0.107356, 0.097387, 0.102817, 0.103692, 0.106205, 0.109791]"
CCC(C#N)(C#N)C(Cc1cncn1C)C(=O)OC,"[-0.330511, -0.120641, 0.081595, 0.273139, -0.393359, 0.269146, -0.391185, -0.160111, -0.197927, 0.074949, -0.0977, -0.411679, 0.064906, 0.02737, -0.229337, 0.559191, -0.496665, -0.241453, -0.121138, 0.122895, 0.115585, 0.114679, 0.104416, 0.10597, 0.106259, 0.123732, 0.101301, 0.128385, 0.1178, 0.113628, 0.130491, 0.121779, 0.10857, 0.110531, 0.115389]"
COC(Cc1ccccc1O)C(O)c1ccccc1,"[-0.127337, -0.269792, 0.122573, -0.221888, 0.006912, -0.134306, -0.142897, -0.079115, -0.262273, 0.268307, -0.490003, 0.138601, -0.560284, 0.051414, -0.143485, -0.09646, -0.110274, -0.096265, -0.129721, 0.102975, 0.08519, 0.084425, 0.055419, 0.089962, 0.101178, 0.109527, 0.099846, 0.103243, 0.122224, 0.397458, 0.040143, 0.366128, 0.104421, 0.1024, 0.101387, 0.103428, 0.106934]"
N#CCn1c(CN2CCCC2Cn2cccn2)nc2ccccc2c1=O,"[-0.464668, 0.325766, -0.060657, -0.171901, 0.355094, -0.13216, -0.208238, -0.020982, -0.13605, -0.171184, 0.115144, -0.117328, 0.170462, -0.071247, -0.258129, -0.019763, -0.378256, -0.438654, 0.233285, -0.169408, -0.054655, -0.10675, -0.080613, -0.13655, 0.501232, -0.553741, 0.129858, 0.161744, 0.108215, 0.079888, 0.055412, 0.061899, 0.083233, 0.079803, 0.085509, 0.092884, 0.04911, 0.096764, 0.104527, 0.111594, 0.144376, 0.121811, 0.130281, 0.115179, 0.119696, 0.118164]"
O=C(Nc1nc(C(F)(F)F)n2c1CNCC2)c1ccccc1,"[-0.551745, 0.522016, -0.408354, 0.247712, -0.472474, 0.027185, 0.740971, -0.232725, -0.248658, -0.255266, -0.00879, 0.029902, -0.021678, -0.446637, -0.007742, -0.050094, -0.062972, -0.110269, -0.095968, -0.081977, -0.097656, -0.097584, 0.316234, 0.09408, 0.077708, 0.267327, 0.058675, 0.09656, 0.103085, 0.092335, 0.119044, 0.115791, 0.112685, 0.116054, 0.113225]"
NCCc1nc2c(Cl)c(Br)c(Cl)cc2o1,"[-0.705896, 0.092584, -0.267776, 0.444067, -0.443024, 0.069832, 0.065696, -0.054174, -0.031916, -0.070674, 0.129952, -0.090473, -0.242731, 0.208992, -0.224108, 0.292873, 0.293752, 0.069581, 0.044047, 0.130357, 0.124816, 0.164222]"
O=C(Oc1c(C2(COC(=O)C)OC2)ccc(C)c1)/C(=C/C)C,"[-0.526202, 0.569483, -0.265723, 0.250256, -0.100335, 0.210248, -0.014318, -0.292868, 0.681113, -0.542593, -0.496393, -0.290075, -0.113394, -0.109554, -0.182112, 0.186366, -0.375235, -0.259198, -0.050689, -0.010972, -0.333969, -0.349672, 0.09238, 0.087579, 0.156481, 0.158596, 0.152582, 0.115978, 0.111325, 0.109813, 0.107985, 0.122207, 0.117416, 0.121156, 0.139715, 0.096316, 0.117687, 0.121332, 0.124227, 0.116938, 0.122141, 0.12398]"
O=C(OC)[C@]12[C@](C)(C(=O)c3c(occ3)C1)CC[C@H]2C,"[-0.526992, 0.562984, -0.21328, -0.134465, -0.048441, 0.052323, -0.375184, 0.417758, -0.473773, -0.19044, 0.263277, -0.147518, 0.010794, -0.195369, -0.258822, -0.167745, -0.152232, 0.058294, -0.374179, 0.10467, 0.112509, 0.107681, 0.113844, 0.109906, 0.112836, 0.127913, 0.150761, 0.117498, 0.127534, 0.094353, 0.079792, 0.075788, 0.08216, 0.05722, 0.10719, 0.105151, 0.106204]"
COC(=O)CN(C)C(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C,"[-0.129099, -0.261465, 0.599315, -0.514339, -0.192756, -0.104095, -0.219834, 0.440524, -0.528361, 0.128542, -0.211363, -0.168302, 0.008931, -0.359493, 0.563112, -0.49997, -0.312665, 0.131525, -0.376261, -0.388603, 0.103427, 0.106109, 0.112759, 0.127716, 0.131496, 0.106299, 0.106585, 0.112801, 0.108815, 0.105764, 0.099857, 0.098218, 0.121086, 0.121149, 0.117679, 0.111996, 0.116267, 0.124466, 0.125299, 0.11597, 0.120898]"
CC(c1nc(-c2ccncc2)no1)c1ccccc1F,"[-0.352691, -0.035777, 0.388804, -0.472098, 0.294301, 0.065102, -0.152664, 0.095876, -0.340132, 0.094832, -0.160157, -0.262389, -0.079532, -0.041346, -0.12236, -0.11429, -0.064232, -0.226548, 0.248953, -0.154647, 0.123106, 0.126726, 0.120585, 0.108153, 0.125143, 0.093535, 0.093352, 0.127108, 0.112105, 0.111286, 0.108484, 0.141412]"
O=C(O)C(CC1=c2ccccc2=NC1)NC1N=CN=C2N=CN=C12,"[-0.546281, 0.629742, -0.531281, 0.022769, -0.203217, 0.094656, -0.066069, -0.102382, -0.115925, -0.060637, -0.174326, 0.243095, -0.442685, -0.077382, -0.435266, 0.203088, -0.359598, 0.257979, -0.333303, 0.352354, -0.436683, 0.307951, -0.394713, 0.162112, 0.433567, 0.099875, 0.115517, 0.103994, 0.101434, 0.107707, 0.107632, 0.120106, 0.113734, 0.125904, 0.268154, 0.086874, 0.099744, 0.121759]"
COc1ccsc1S(=O)(=O)Nc1nc2ccccc2[nH]1,"[-0.132991, -0.175034, 0.294072, -0.233485, -0.116295, 0.151227, -0.370232, 1.23408, -0.560059, -0.5712, -0.578085, 0.523723, -0.557277, 0.158548, -0.170113, -0.124793, -0.115155, -0.192738, 0.143609, -0.393948, 0.106946, 0.106551, 0.121124, 0.153583, 0.168427, 0.343225, 0.119343, 0.10268, 0.100234, 0.120305, 0.343725]"
Fc1ccc(Cn2c(/C(O)=C/C(=O)C(=O)OC(C)C)ccc2)cc1,"[-0.167487, 0.299082, -0.228537, -0.108093, 0.049155, -0.071572, 0.002988, -0.010602, 0.324865, -0.474587, -0.395139, 0.405534, -0.40741, 0.498835, -0.498011, -0.29447, 0.303778, -0.400856, -0.413691, -0.218083, -0.2039, -0.090652, -0.10232, -0.221694, 0.140454, 0.107541, 0.09175, 0.102738, 0.399322, 0.16238, 0.045727, 0.120767, 0.122097, 0.120402, 0.128083, 0.122244, 0.121122, 0.138168, 0.13003, 0.123415, 0.103216, 0.14341]"
c1cc(N2Cc3ncn(CC4CC4)c3C(COCC3CC3)C2)ncn1,"[0.14975, -0.301958, 0.36869, -0.15917, -0.060076, 0.088371, -0.449129, 0.076794, -0.019296, -0.041263, -0.028044, -0.244134, -0.237755, -0.00781, -0.05994, 0.027818, -0.276937, 0.048778, -0.030397, -0.243614, -0.24624, -0.058378, -0.44223, 0.272782, -0.434948, 0.090946, 0.13596, 0.101673, 0.083133, 0.10858, 0.082592, 0.089764, 0.0906, 0.114124, 0.116318, 0.113648, 0.115769, 0.075014, 0.055755, 0.046722, 0.055457, 0.045345, 0.089558, 0.109975, 0.109421, 0.11264, 0.111018, 0.086422, 0.090346, 0.077555]"
Clc1ccccc1C1(N2CCNCC2)CCCC1,"[-0.148426, 0.118172, -0.167887, -0.094246, -0.109763, -0.12412, -0.013041, 0.196805, -0.230235, -0.047531, -0.00187, -0.461648, -0.003951, -0.045636, -0.195725, -0.115634, -0.114729, -0.20802, 0.123881, 0.116113, 0.110552, 0.110652, 0.039141, 0.077493, 0.044228, 0.065155, 0.25832, 0.065867, 0.040083, 0.044713, 0.070931, 0.076312, 0.089296, 0.071096, 0.063548, 0.068517, 0.06274, 0.088316, 0.080531]"
O=C(OC)CC[C@]1(C)C(=O)C=C[C@]23[C@H](O)C[C@H](C(=C)C2)C[C@@H]13,"[-0.540715, 0.633483, -0.2763, -0.124383, -0.297731, -0.14703, 0.051002, -0.37404, 0.441285, -0.458674, -0.260271, -0.026676, 0.049629, 0.225169, -0.568127, -0.230837, -0.004055, 0.15251, -0.432328, -0.218241, -0.184363, -0.057646, 0.09882, 0.097866, 0.107311, 0.129825, 0.118451, 0.080754, 0.082457, 0.11895, 0.110095, 0.122759, 0.129181, 0.108249, 0.025236, 0.376709, 0.087585, 0.090227, 0.068096, 0.136534, 0.131963, 0.098449, 0.098814, 0.080224, 0.085046, 0.064739]"
N#CC(=NNc1ccccc1Cl)C(=O)c1ccccc1,"[-0.396486, 0.242938, -0.006443, -0.086703, -0.149956, 0.138321, -0.167579, -0.078692, -0.095346, -0.143871, 0.056531, -0.100738, 0.392799, -0.427589, -0.045052, -0.102954, -0.089646, -0.072161, -0.093041, -0.086336, 0.264667, 0.124804, 0.115429, 0.114475, 0.129631, 0.108352, 0.112786, 0.11153, 0.11225, 0.118079]"
COc1ccc(-n2nc(C(=O)O)c(C)c2C(C)C)cc1,"[-0.135364, -0.211041, 0.263451, -0.225715, -0.122285, 0.1065, 0.106418, -0.306655, -0.058236, 0.648022, -0.557004, -0.542634, 0.012739, -0.349525, 0.029876, 0.08363, -0.355613, -0.359125, -0.133443, -0.19873, 0.09847, 0.099241, 0.111979, 0.126366, 0.128817, 0.416164, 0.127946, 0.112743, 0.117981, 0.057575, 0.109694, 0.111037, 0.106989, 0.109719, 0.111714, 0.104341, 0.121089, 0.132871]"
Nc1ncn2nc(-c3ccc(Br)cc3)ccc12,"[-0.676035, 0.319105, -0.479411, 0.054888, 0.158971, -0.306946, 0.204114, 0.028501, -0.108329, -0.135771, 0.117409, -0.137744, -0.13908, -0.100548, -0.231171, -0.055192, -0.062015, 0.333341, 0.331982, 0.126186, 0.120096, 0.12662, 0.13204, 0.119552, 0.128131, 0.131304]"
C[C@H]1C(/C=C/c2cc[n+](C)cc2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12,"[-0.358832, 0.006647, 0.020752, -0.064708, -0.160778, 0.184591, -0.164292, 0.047163, 0.12697, -0.257376, 0.048682, -0.156249, 0.010854, 0.631807, -0.542366, -0.50602, -0.242363, 0.530652, -0.446547, -0.21958, 0.301581, -0.420281, -0.573717, 0.078969, 0.111545, 0.120809, 0.116396, 0.076356, 0.11137, 0.124447, 0.156091, 0.144184, 0.148269, 0.145196, 0.144652, 0.1433, 0.1498, 0.430267, 0.126808, 0.033378, 0.121413, 0.124073, 0.122955, 0.392298, 0.080832]"
CCC1(C(=O)OC)CCc2c(OC)ccc(OC)c2C1=O,"[-0.325866, -0.110805, -0.100549, 0.577332, -0.525678, -0.245542, -0.129535, -0.152612, -0.154178, 0.017514, 0.167705, -0.206248, -0.133412, -0.185842, -0.235335, 0.237882, -0.187214, -0.136547, -0.17932, 0.432809, -0.449667, 0.105458, 0.110312, 0.104738, 0.080544, 0.084356, 0.111492, 0.105666, 0.101581, 0.091685, 0.090932, 0.092194, 0.096969, 0.108791, 0.095618, 0.093736, 0.122524, 0.124989, 0.094896, 0.111794, 0.096833]"
N[C@H]1C[C@@H]2CC[C@H](C1)N2c1cnc2ccccc2c1,"[-0.732587, 0.2245, -0.234449, 0.122045, -0.183623, -0.183638, 0.125999, -0.254772, -0.238398, 0.14353, 0.037607, -0.36681, 0.179784, -0.162633, -0.100412, -0.101428, -0.147537, 0.051719, -0.228426, 0.288225, 0.285266, 0.036775, 0.088081, 0.085788, 0.05941, 0.08549, 0.083292, 0.078659, 0.084427, 0.058924, 0.084141, 0.084151, 0.090143, 0.11603, 0.105308, 0.105772, 0.108458, 0.121188]"
S1/C(=C(\c2ccccc2)C)C(=O)N=C1N1CC(C)OC(C)C1,"[-0.097763, -0.169706, 0.154207, 0.055589, -0.141416, -0.090378, -0.107307, -0.092686, -0.13981, -0.371337, 0.560837, -0.507714, -0.557633, 0.316757, -0.074093, -0.098065, 0.217946, -0.393796, -0.328505, 0.224975, -0.397699, -0.110472, 0.113145, 0.105502, 0.105072, 0.106281, 0.111539, 0.133602, 0.119898, 0.135799, 0.095618, 0.110134, 0.038777, 0.123176, 0.122257, 0.121098, 0.03527, 0.12408, 0.121187, 0.121606, 0.097037, 0.106988]"
O=C1N(Cc2ccccc2)c2c(cccc2)N(C=O)CC1,"[-0.543147, 0.532797, -0.195864, -0.056649, 0.080984, -0.152389, -0.094142, -0.109803, -0.088327, -0.141341, 0.110457, 0.077139, -0.159308, -0.091369, -0.081259, -0.164514, -0.174461, 0.376363, -0.506906, 0.011393, -0.287014, 0.104046, 0.088312, 0.105187, 0.10428, 0.104144, 0.103139, 0.110393, 0.12372, 0.107774, 0.112729, 0.112155, 0.056551, 0.094033, 0.08029, 0.115427, 0.13518]"
Clc1ccc(S(=O)(=O)NN=C2NC(=O)CC(=O)N2)cc1,"[-0.11047, 0.180496, -0.149475, -0.048759, -0.127919, 1.132391, -0.559438, -0.552765, -0.410048, -0.376272, 0.509429, -0.463446, 0.628427, -0.534267, -0.419434, 0.627299, -0.550545, -0.467405, -0.047516, -0.148055, 0.144081, 0.130502, 0.30492, 0.32863, 0.17924, 0.184118, 0.343989, 0.132739, 0.139553]"
Cc1cc(NCCc2cncn2C)c(C#N)c(C)n1,"[-0.404029, 0.362376, -0.35232, 0.279997, -0.356046, 0.039234, -0.192484, 0.077439, -0.122721, -0.416588, 0.061079, 0.023742, -0.225254, -0.211126, 0.301369, -0.474153, 0.330472, -0.409128, -0.474576, 0.131954, 0.130606, 0.129723, 0.135824, 0.294562, 0.073457, 0.070063, 0.099451, 0.099418, 0.118947, 0.116173, 0.12989, 0.113466, 0.11431, 0.135373, 0.134584, 0.134915]"
CC(N)c1cnc(Cc2cccc(Br)c2)o1,"[-0.384907, 0.201794, -0.730823, 0.160752, -0.115462, -0.468026, 0.406382, -0.269964, 0.140183, -0.158186, -0.064618, -0.157636, 0.123367, -0.151319, -0.20684, -0.230875, 0.118296, 0.120292, 0.115724, 0.046325, 0.298961, 0.29434, 0.140908, 0.137285, 0.135194, 0.117452, 0.117485, 0.130363, 0.133555]"
CC1=CCC=CC1C(=O)Nc1ccc2c(c1)CCC(=O)N2C,"[-0.379011, 0.112922, -0.174199, -0.104674, -0.096122, -0.142208, -0.135478, 0.551286, -0.514864, -0.435569, 0.235483, -0.193483, -0.175057, 0.101611, 0.035982, -0.252061, -0.144025, -0.259626, 0.518359, -0.567683, -0.11672, -0.213947, 0.119648, 0.111815, 0.112623, 0.099496, 0.085077, 0.09196, 0.095984, 0.100711, 0.088713, 0.302317, 0.13301, 0.116671, 0.123956, 0.097812, 0.091771, 0.120124, 0.118829, 0.109709, 0.105156, 0.123704]"
COc1ccccc1-c1cc(C(C)(C)O)c(=O)[nH]n1,"[-0.129061, -0.198488, 0.227686, -0.243165, -0.057557, -0.137108, -0.101756, -0.084662, 0.176817, -0.132148, -0.095176, 0.420907, -0.438263, -0.412419, -0.597034, 0.476072, -0.57428, -0.180244, -0.220453, 0.110066, 0.1003, 0.098165, 0.121106, 0.104177, 0.107253, 0.108567, 0.128773, 0.127231, 0.125082, 0.117403, 0.132351, 0.1166, 0.121854, 0.368291, 0.313115]"
CCC(C#N)S(=O)(=O)N(C)C(c1ccc(F)cc1)c1ncccn1,"[-0.323912, -0.090702, -0.171074, 0.311708, -0.417838, 1.097879, -0.526098, -0.551242, -0.280578, -0.207317, -0.000215, 0.036748, -0.100617, -0.228409, 0.303387, -0.167609, -0.229957, -0.096997, 0.365399, -0.402194, 0.149617, -0.196035, 0.141118, -0.35874, 0.120203, 0.111422, 0.108109, 0.096693, 0.093022, 0.151254, 0.101322, 0.114611, 0.119367, 0.085561, 0.122743, 0.142221, 0.138219, 0.09984, 0.101302, 0.136858, 0.100932]"
COCCS(=O)(=O)c1cnc(N2CCNCC2)nc1,"[-0.132092, -0.264325, 0.092198, -0.349094, 1.111414, -0.619779, -0.618866, -0.267599, 0.172953, -0.431019, 0.47498, -0.151109, -0.055478, -0.012421, -0.443515, -0.007182, -0.054384, -0.433783, 0.177365, 0.084208, 0.103337, 0.084396, 0.061152, 0.06126, 0.155736, 0.154435, 0.114827, 0.08738, 0.084332, 0.071151, 0.077721, 0.244186, 0.082881, 0.071496, 0.079093, 0.085099, 0.109047]"
Cc1cccc(C(=O)NCC(=O)c2ccco2)c1Cl,"[-0.373404, 0.109025, -0.144896, -0.093649, -0.10718, -0.097838, 0.541244, -0.551683, -0.404628, -0.089497, 0.389987, -0.452359, 0.057445, -0.169409, -0.197476, 0.074997, -0.124984, 0.064413, -0.105764, 0.121915, 0.126725, 0.122401, 0.115849, 0.110634, 0.122097, 0.304291, 0.112418, 0.105699, 0.160556, 0.150304, 0.122766]"
N#Cc1cccnc1-n1cnc2cccc(C(=O)O)c12,"[-0.414542, 0.278975, -0.063522, -0.02541, -0.14821, 0.143585, -0.348653, 0.305144, -0.116848, 0.164676, -0.401608, 0.152956, -0.144088, -0.099177, -0.113478, -0.144785, 0.662179, -0.517465, -0.552797, 0.089417, 0.133899, 0.137859, 0.105002, 0.124566, 0.134475, 0.11655, 0.123008, 0.418291]"
NC(=O)c1csc2ncn(Cc3ccc4c(c3)OCO4)c(=O)c12,"[-0.686752, 0.606863, -0.606598, -0.053305, -0.173705, 0.11877, 0.167538, -0.403054, 0.211544, -0.102823, -0.071265, 0.060216, -0.153976, -0.192748, 0.154798, 0.165423, -0.261388, -0.256062, 0.223512, -0.254014, 0.479647, -0.522797, -0.167743, 0.331461, 0.34661, 0.173111, 0.105439, 0.112571, 0.100162, 0.116015, 0.138915, 0.139701, 0.077702, 0.076233]"
S1C(NC(=O)c2c(=O)c3c([nH]c2)c(C(F)(F)F)ccc3)=NCC1,"[-0.12267, 0.357782, -0.406105, 0.560555, -0.528716, -0.272985, 0.408468, -0.491642, -0.108354, 0.220091, -0.27208, 0.148422, -0.234031, 0.768941, -0.235483, -0.252244, -0.252941, -0.045254, -0.10111, -0.048299, -0.467118, 0.053482, -0.166089, 0.312794, 0.323227, 0.126106, 0.125932, 0.125217, 0.124315, 0.073345, 0.072532, 0.102081, 0.101829]"
COc1cccc(C(CN)N(C)c2ccc(O)cc2)c1O,"[-0.127189, -0.23904, 0.120351, -0.202533, -0.111737, -0.145975, -0.040106, 0.078357, 0.00967, -0.685491, -0.215737, -0.225784, 0.143999, -0.130753, -0.249666, 0.316409, -0.518775, -0.224721, -0.144922, 0.170503, -0.445362, 0.106436, 0.094179, 0.093512, 0.125509, 0.102479, 0.108934, 0.056978, 0.04651, 0.057404, 0.279704, 0.266999, 0.104207, 0.100212, 0.07649, 0.105339, 0.123035, 0.40233, 0.128887, 0.109949, 0.379409]"
S=C(SCC(=O)c1ccc(OC)cc1)SCCOC,"[-0.290952, 0.045385, 0.052762, -0.279508, 0.476566, -0.459281, -0.08034, -0.075613, -0.22898, 0.270402, -0.212388, -0.132628, -0.202149, -0.081687, 0.018985, -0.201128, 0.058934, -0.243209, -0.139765, 0.151422, 0.145596, 0.113898, 0.125226, 0.098381, 0.098489, 0.111025, 0.132097, 0.113161, 0.128723, 0.115751, 0.049205, 0.054783, 0.080935, 0.083366, 0.102535]"
N#CCn1nnnc1Cc1ccc(Br)cc1,"[-0.408746, 0.301335, -0.066994, 0.053828, -0.15285, -0.064527, -0.326366, 0.275269, -0.247883, 0.093039, -0.12979, -0.123955, 0.107761, -0.131071, -0.125104, -0.134856, 0.165303, 0.134964, 0.133299, 0.146219, 0.122439, 0.127394, 0.128945, 0.122348]"
O=C(Nc1ccc(CCCC)cc1)[C@@H]1O[C@@H]1C(=O)N,"[-0.548837, 0.533305, -0.421714, 0.204697, -0.182305, -0.136936, 0.102524, -0.172413, -0.119136, -0.073828, -0.328297, -0.139238, -0.181772, -0.011847, -0.256962, -0.013592, 0.60486, -0.584894, -0.696352, 0.321473, 0.122937, 0.109168, 0.080643, 0.082097, 0.06624, 0.068588, 0.063118, 0.060503, 0.098664, 0.098537, 0.096537, 0.114686, 0.125744, 0.099983, 0.117651, 0.334474, 0.361693]"
s1nc(N2CCOCC2)c(CC(=O)OCC)n1,"[0.28624, -0.44168, 0.241345, -0.166741, -0.075994, 0.045592, -0.302121, 0.050333, -0.066165, 0.198401, -0.330576, 0.62674, -0.533111, -0.291102, 0.125488, -0.372138, -0.387533, 0.09638, 0.079048, 0.053113, 0.080154, 0.077819, 0.052891, 0.078236, 0.090337, 0.158742, 0.140709, 0.072145, 0.065895, 0.121642, 0.108021, 0.117891]"
OC(c1ccsc1)(C(F)(F)F)C(F)(F)F,"[-0.491634, -0.036096, -0.004225, -0.154904, -0.175403, 0.152729, -0.218698, 0.71348, -0.231916, -0.229852, -0.228541, 0.725511, -0.236722, -0.220324, -0.22587, 0.402147, 0.137116, 0.159227, 0.163975]"
C=CCN(C)C[C@]1(O)CCCN(Cc2cccc(OC)c2)C1=O,"[-0.361897, -0.038553, -0.049287, -0.132898, -0.226665, -0.126523, 0.218925, -0.550728, -0.195458, -0.143309, -0.030179, -0.169122, -0.064041, 0.105112, -0.181606, -0.060694, -0.256143, 0.267014, -0.216675, -0.136017, -0.272124, 0.426897, -0.528413, 0.137118, 0.130448, 0.09013, 0.062671, 0.092268, 0.100521, 0.082505, 0.09514, 0.08447, 0.083347, 0.337029, 0.094692, 0.087203, 0.072196, 0.084536, 0.081538, 0.07478, 0.083154, 0.093769, 0.108017, 0.104545, 0.1162, 0.095903, 0.109336, 0.096369, 0.124502]"
Cc1c(CN)noc1-c1ccc(OCC2CCCO2)cc1,"[-0.330083, -0.061562, 0.114618, 0.0352, -0.678396, -0.293281, -0.079438, 0.123656, -0.001511, -0.097083, -0.211902, 0.272063, -0.2363, -0.014884, 0.176545, -0.189457, -0.152864, 0.071229, -0.330534, -0.238189, -0.089874, 0.117595, 0.118396, 0.119613, 0.082524, 0.08353, 0.28675, 0.286917, 0.116934, 0.135992, 0.075665, 0.074296, 0.048899, 0.092197, 0.085686, 0.082723, 0.075857, 0.042026, 0.054799, 0.121633, 0.110013]"
Cc1ccccc1C(N)c1nnc(C(C)(C)C(=O)O)o1,"[-0.378809, 0.123443, -0.156513, -0.09943, -0.103536, -0.132534, -0.02861, 0.097642, -0.683104, 0.327666, -0.299579, -0.303172, 0.336489, 0.022698, -0.364117, -0.36802, 0.654958, -0.541143, -0.526409, -0.222099, 0.118173, 0.121233, 0.114857, 0.104533, 0.102911, 0.105362, 0.101001, 0.090204, 0.28735, 0.300759, 0.132004, 0.122693, 0.13246, 0.128723, 0.127266, 0.12743, 0.42722]"
Cn1c(-c2ccc(S(=O)(=O)O)o2)nc2ccccc12,"[-0.214011, -0.030586, 0.215047, 0.169859, -0.208982, -0.128961, -0.012988, 1.240248, -0.552494, -0.589123, -0.601289, -0.123215, -0.459176, 0.149353, -0.153483, -0.115156, -0.093398, -0.184716, 0.083613, 0.112676, 0.119246, 0.130999, 0.159764, 0.164008, 0.468862, 0.125072, 0.107013, 0.104699, 0.117119]"
S(c1ccccc1)CC1(c2ccccc2)NC(=O)NC1=O,"[-0.114645, 0.059434, -0.137654, -0.10017, -0.097642, -0.098071, -0.095646, -0.217738, 0.136538, 0.029724, -0.139491, -0.082977, -0.099895, -0.087836, -0.135865, -0.518599, 0.705358, -0.587592, -0.502162, 0.528623, -0.470756, 0.110867, 0.106427, 0.103426, 0.106985, 0.110184, 0.126517, 0.12412, 0.113544, 0.107533, 0.106258, 0.106778, 0.109561, 0.335499, 0.359365]"
FC(F)(F)C(O)(C(NC=O)C(=O)OC)CCCC,"[-0.227746, 0.680399, -0.244913, -0.232495, 0.125332, -0.506109, -0.066762, -0.408703, 0.438416, -0.507331, 0.565698, -0.493335, -0.243178, -0.131102, -0.207352, -0.124879, -0.07184, -0.327049, 0.383373, 0.111667, 0.307519, 0.067266, 0.107624, 0.118893, 0.111649, 0.096683, 0.097693, 0.082222, 0.071897, 0.06589, 0.065771, 0.099013, 0.095264, 0.100524]"
CC(C)(C)Sc1nc(Br)c2c(N)nccn12,"[-0.398798, 0.316393, -0.402228, -0.393824, -0.15558, 0.217644, -0.404004, 0.119998, -0.067876, -0.082779, 0.433816, -0.636824, -0.470834, 0.036058, -0.133423, 0.045589, 0.120559, 0.119626, 0.113729, 0.122498, 0.121899, 0.115278, 0.121665, 0.129357, 0.121127, 0.348038, 0.316342, 0.104887, 0.121668]"
Cn1c(=O)c2nc(CCCCC(=O)O)n(C)c2n(C)c1=O,"[-0.200482, -0.208053, 0.475057, -0.517893, -0.10347, -0.42975, 0.287752, -0.214286, -0.125129, -0.097719, -0.283816, 0.702811, -0.58405, -0.540971, -0.046964, -0.218257, 0.178068, -0.128036, -0.211456, 0.569049, -0.572507, 0.11346, 0.12105, 0.120992, 0.11456, 0.097245, 0.070717, 0.080901, 0.077052, 0.07518, 0.124827, 0.128293, 0.420123, 0.129351, 0.116535, 0.118238, 0.113299, 0.11209, 0.136185]"
NC(=O)c1cn(Cc2ccccc2)c2nccc(C(F)(F)F)c12,"[-0.707029, 0.613226, -0.56775, -0.184933, -0.032917, -0.04655, -0.060786, 0.071052, -0.154255, -0.088623, -0.103224, -0.089418, -0.136801, 0.257003, -0.36839, 0.102583, -0.167937, -0.099276, 0.769473, -0.23454, -0.26162, -0.238213, -0.034975, 0.331807, 0.347883, 0.132238, 0.100443, 0.103699, 0.104075, 0.104556, 0.105331, 0.107839, 0.102277, 0.091902, 0.13185]"
CCN(c1nc(Cl)c(C(=O)OC)s1)C(C)COC,"[-0.361076, 0.025804, -0.127547, 0.299435, -0.490143, 0.297014, -0.073724, -0.298077, 0.595349, -0.570106, -0.259433, -0.127128, 0.022423, 0.14233, -0.390317, -3.7e-05, -0.255223, -0.139286, 0.128622, 0.114701, 0.10745, 0.097943, 0.082206, 0.105893, 0.11594, 0.105609, 0.074857, 0.117111, 0.127195, 0.12785, 0.064809, 0.063601, 0.086953, 0.086229, 0.102773]"
CC(C)C(NC1CC(c2ccc(F)cc2)C1)C(=O)N1CCOCC1,"[-0.364913, 0.098988, -0.359032, 0.004643, -0.436335, 0.169321, -0.243016, 0.008098, 0.058106, -0.123108, -0.234677, 0.290549, -0.174408, -0.236144, -0.118179, -0.220706, 0.432508, -0.55258, -0.157533, -0.062123, 0.041368, -0.304776, 0.044809, -0.075602, 0.106492, 0.108973, 0.107025, 0.039784, 0.106723, 0.101108, 0.104632, 0.060557, 0.242172, 0.048392, 0.082457, 0.074406, 0.062819, 0.111304, 0.136645, 0.13729, 0.112938, 0.085611, 0.086222, 0.100141, 0.075181, 0.0759, 0.05458, 0.080029, 0.053983, 0.075048, 0.084332]"
S(c1nncc(-c2nc(SC)c3c(c2)CCCC3)n1)C,"[-0.025855, 0.305239, -0.263828, -0.139391, -0.037348, 0.229361, 0.165219, -0.375466, 0.156541, -0.085307, -0.341643, -0.009228, 0.123319, -0.225928, -0.166205, -0.125034, -0.121277, -0.155663, -0.3786, -0.349279, 0.127639, 0.140061, 0.13836, 0.159635, 0.12612, 0.096194, 0.095867, 0.076174, 0.076527, 0.077127, 0.078421, 0.090554, 0.086498, 0.142194, 0.142851, 0.16615]"
CN1C(Cl)=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=NC(N)=NC(=O)[C@@H]12,"[-0.227456, -0.03672, 0.225484, -0.007198, -0.226949, 0.160434, -0.336459, 0.090566, 0.046623, -0.544066, 0.14168, -0.545333, 0.131169, -0.553364, 0.265062, -0.534479, 0.637775, -0.6259, -0.657184, 0.569052, -0.527471, -0.095533, 0.116771, 0.137139, 0.107892, 0.057801, 0.067283, 0.078607, 0.046369, 0.358693, 0.061182, 0.373547, 0.050685, 0.346812, 0.356103, 0.350916, 0.140468]"
CC(N)c1nnc(-c2c(F)cccc2N(C)C)o1,"[-0.396587, 0.174114, -0.717389, 0.345174, -0.310761, -0.276181, 0.360707, -0.234903, 0.298071, -0.145684, -0.271499, -0.022566, -0.23412, 0.197171, -0.093172, -0.224564, -0.217445, -0.237027, 0.119335, 0.120749, 0.11838, 0.074795, 0.305661, 0.289195, 0.143857, 0.109694, 0.118103, 0.107073, 0.111693, 0.089611, 0.092268, 0.099134, 0.107111]"
CC1(C(=O)Nc2nc3ccccc3[nH]2)Sc2ccccc2NC1=O,"[-0.380311, -0.060202, 0.549375, -0.480992, -0.462258, 0.506315, -0.49916, 0.145151, -0.156028, -0.12046, -0.107372, -0.199175, 0.14621, -0.394913, -0.074896, -0.027975, -0.120699, -0.111106, -0.086442, -0.192209, 0.192304, -0.41381, 0.540633, -0.519586, 0.126873, 0.140842, 0.141486, 0.327223, 0.123557, 0.101924, 0.103446, 0.122225, 0.335098, 0.11911, 0.109991, 0.110661, 0.128014, 0.337157]"
O=C(OCC(CCc1ccccc1)(C)C)N[C@H]1C(=O)O[C@H]1C,"[-0.595, 0.715911, -0.305241, 0.018098, 0.196017, -0.177122, -0.169426, 0.111631, -0.162375, -0.093806, -0.120144, -0.095776, -0.162989, -0.383742, -0.38396, -0.455985, -0.022392, 0.550947, -0.474346, -0.333249, 0.201346, -0.394482, 0.074111, 0.070835, 0.076008, 0.074994, 0.083417, 0.083664, 0.107491, 0.100682, 0.102378, 0.101699, 0.107186, 0.109119, 0.110468, 0.111792, 0.109216, 0.108072, 0.109485, 0.316131, 0.124082, 0.069386, 0.125709, 0.129635, 0.130526]"
ClC1C2C(S(=O)(=O)c3ccccc3)C1CCC2,"[-0.182167, 0.051667, -0.019657, -0.211302, 1.056625, -0.586112, -0.595859, -0.108019, -0.085241, -0.097007, -0.064646, -0.090499, -0.075074, -0.020092, -0.143843, -0.12774, -0.145751, 0.086492, 0.089051, 0.126919, 0.118154, 0.115481, 0.110522, 0.114864, 0.120412, 0.080328, 0.082016, 0.084019, 0.070621, 0.078554, 0.083194, 0.084089]"
Cn1c(=O)c2c(nc3n2C(=O)CS3)n(C)c1=O,"[-0.203654, -0.186052, 0.466507, -0.518401, -0.137407, 0.272867, -0.449802, 0.264794, -0.130546, 0.57154, -0.446855, -0.292919, 0.030297, -0.116958, -0.200197, 0.565808, -0.566845, 0.118936, 0.115603, 0.127335, 0.172815, 0.172925, 0.120174, 0.133327, 0.116711]"
O=C1O[C@@H]2O[C@]3(C)OO[C@@]24[C@H]([C@](O)(C)CC[C@H]4[C@H]1C)CC3,"[-0.518295, 0.609582, -0.330108, 0.304642, -0.340469, 0.466707, -0.447552, -0.216284, -0.16822, 0.114124, -0.129451, 0.372046, -0.576081, -0.438348, -0.229216, -0.136908, -0.057966, -0.110042, -0.334122, -0.125092, -0.272663, 0.04622, 0.13766, 0.139611, 0.136942, 0.094734, 0.3746, 0.124348, 0.126215, 0.120257, 0.092403, 0.083754, 0.084039, 0.085767, 0.081133, 0.111015, 0.109911, 0.119, 0.116742, 0.096597, 0.073369, 0.103004, 0.106391]"
CCOc1c(C)cc(C2(CC)COC(C)CN2)cc1N,"[-0.362341, 0.111858, -0.273121, 0.051391, 0.082715, -0.360178, -0.243448, 0.063572, 0.175361, -0.152795, -0.319929, -0.003392, -0.300434, 0.220509, -0.396176, -0.056968, -0.483499, -0.278983, 0.209659, -0.653201, 0.113884, 0.110797, 0.114276, 0.052178, 0.047254, 0.114131, 0.115967, 0.12014, 0.104723, 0.074535, 0.075645, 0.099295, 0.099701, 0.098923, 0.077411, 0.052864, 0.029258, 0.1161, 0.116413, 0.1146, 0.053116, 0.07924, 0.242211, 0.116928, 0.318084, 0.311724]"
Cc1cc(C)n(CCn2ccnc2-c2c(Cl)nc3sccn23)n1,"[-0.37971, 0.251491, -0.391487, 0.181302, -0.385224, 0.097669, -0.075739, -0.064806, 0.001164, -0.135044, -0.037444, -0.426972, 0.22482, -0.071098, 0.171357, -0.05396, -0.465123, 0.223157, 0.08323, -0.229716, -0.007749, 0.011194, -0.379523, 0.121999, 0.123524, 0.127713, 0.151258, 0.140978, 0.125859, 0.122421, 0.089563, 0.100161, 0.093475, 0.094209, 0.132821, 0.118997, 0.174505, 0.140731]"
OCc1c(-c2ccco2)nc2cccc(Br)n12,"[-0.544967, 0.075261, 0.028368, 0.068983, 0.167763, -0.230171, -0.205304, 0.034324, -0.138238, -0.469301, 0.306196, -0.192777, -0.054724, -0.209909, 0.173084, -0.065064, -0.044622, 0.372711, 0.046305, 0.066279, 0.14875, 0.142839, 0.116916, 0.145444, 0.12172, 0.140134]"
COC(=O)c1n[nH]cc1I,"[-0.11791, -0.24473, 0.584251, -0.50721, 0.008582, -0.264185, -0.070522, -0.041957, -0.101148, -0.02965, 0.111063, 0.104674, 0.109621, 0.316549, 0.142572]"
Clc1cc(NC(=O)NC2=NC(=O)C(C)N2C)ccc1,"[-0.140154, 0.176866, -0.266587, 0.27486, -0.42568, 0.703071, -0.565389, -0.478127, 0.519092, -0.604546, 0.54586, -0.50982, 0.042671, -0.365804, -0.185572, -0.217368, -0.211493, -0.050361, -0.192085, 0.146622, 0.290885, 0.342861, 0.092205, 0.115524, 0.125579, 0.122541, 0.113208, 0.127103, 0.105774, 0.129752, 0.111312, 0.127199]"
[O-][N+](=Cc1n(C)c2c(cc(OC)cc2)c1)C(C)(C)C,"[-0.445347, 0.303196, -0.178751, 0.129681, -0.046962, -0.210552, 0.093591, 0.047379, -0.262486, 0.234994, -0.228136, -0.128948, -0.238514, -0.176179, -0.303778, 0.293945, -0.41384, -0.401375, -0.414509, 0.106721, 0.107183, 0.106217, 0.127653, 0.13425, 0.105595, 0.09104, 0.090894, 0.115956, 0.114664, 0.136852, 0.114924, 0.130957, 0.126568, 0.118841, 0.11938, 0.126273, 0.126564, 0.115494, 0.130566]"
CC(C)(C(=O)O)C1CCCN(C(=O)C2CC=CC2)C1,"[-0.376277, 0.071008, -0.375595, 0.645423, -0.547642, -0.539938, -0.026132, -0.158897, -0.138094, -0.017242, -0.18275, 0.471979, -0.571569, -0.076337, -0.131397, -0.137965, -0.112439, -0.134638, -0.060823, 0.117572, 0.119581, 0.123445, 0.121469, 0.113866, 0.117514, 0.416853, 0.063032, 0.070509, 0.077, 0.084811, 0.082426, 0.068664, 0.057917, 0.074436, 0.077473, 0.079394, 0.106133, 0.101987, 0.086479, 0.075637, 0.076836, 0.08629]"
N#CC1=C(C2CC2)CC(c2ccccc2)C(C#N)=C1N,"[-0.439693, 0.291762, -0.118481, 0.169517, -0.069342, -0.221777, -0.221669, -0.216328, -0.000515, 0.071325, -0.142788, -0.088838, -0.107575, -0.09497, -0.148977, -0.195659, 0.285664, -0.493885, 0.27395, -0.612723, 0.112734, 0.119022, 0.118077, 0.117209, 0.118885, 0.112752, 0.116177, 0.067283, 0.103229, 0.104728, 0.103851, 0.103891, 0.106066, 0.334071, 0.343027]"
O(c1cc(OC)cc(/C=C/[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)c1)C,"[-0.210438, 0.29832, -0.398672, 0.298482, -0.215135, -0.126373, -0.321794, 0.156946, -0.143794, -0.116207, 0.14596, -0.345927, 0.300613, -0.387502, 0.551317, -0.46828, -0.463828, -0.365796, 0.059247, 0.141623, -0.545468, -0.317421, -0.133625, 0.123267, 0.095286, 0.095804, 0.107887, 0.129561, 0.108383, 0.112087, 0.044653, 0.053265, 0.133558, 0.125828, 0.135141, 0.132588, 0.131756, 0.131424, 0.077664, 0.056213, 0.380024, 0.128604, 0.097456, 0.097785, 0.10952]"
O=C(OCC)N(NC(=O)NC(C)C)c1ccccc1,"[-0.570321, 0.642035, -0.286478, 0.132277, -0.362484, -0.138932, -0.394345, 0.648726, -0.56551, -0.490387, 0.273411, -0.394259, -0.401702, 0.163785, -0.16937, -0.084681, -0.11621, -0.09119, -0.163111, 0.067148, 0.065922, 0.118866, 0.115043, 0.115503, 0.29144, 0.303389, 0.055949, 0.11227, 0.111872, 0.118515, 0.117359, 0.115587, 0.111925, 0.117011, 0.105242, 0.102204, 0.104291, 0.11921]"
Cc1cc(SCC(=O)O)n(Cc2ccc(F)cc2)n1,"[-0.374946, 0.246806, -0.321913, 0.044848, -0.041648, -0.337847, 0.689279, -0.522886, -0.548937, 0.147396, -0.094586, 0.046558, -0.113824, -0.229412, 0.297521, -0.17028, -0.227127, -0.105101, -0.371101, 0.128075, 0.123875, 0.1247, 0.154835, 0.153103, 0.163776, 0.424179, 0.111938, 0.099635, 0.10781, 0.140819, 0.140462, 0.113993]"
CC(C)(C)c1ncn2c1C(C)(C)Nc1ncccc1-2,"[-0.373977, 0.236906, -0.38426, -0.390582, 0.078931, -0.419423, 0.077595, -0.018241, -0.029055, 0.330058, -0.410578, -0.424362, -0.437955, 0.318018, -0.431603, 0.098547, -0.19054, -0.117947, 0.035286, 0.104832, 0.105186, 0.108265, 0.102176, 0.113636, 0.108067, 0.113233, 0.104323, 0.111899, 0.114811, 0.126567, 0.122731, 0.1237, 0.122804, 0.124326, 0.120615, 0.298371, 0.083734, 0.119208, 0.124696]"
CC(=O)NC1(NC(C)=O)CCN(C)C(c2ccccc2)C1C,"[-0.475346, 0.65528, -0.605354, -0.503456, 0.379692, -0.507949, 0.652451, -0.47246, -0.617902, -0.269099, -0.016615, -0.189595, -0.227219, 0.047615, 0.065416, -0.14601, -0.093243, -0.11016, -0.092355, -0.128641, -0.074913, -0.352839, 0.155962, 0.140305, 0.157441, 0.296185, 0.30936, 0.156565, 0.139454, 0.154168, 0.099067, 0.101633, 0.079628, 0.049215, 0.100765, 0.095316, 0.079847, 0.039208, 0.104418, 0.10309, 0.102901, 0.101946, 0.098886, 0.071229, 0.118131, 0.117789, 0.110195]"
O=C1COC2(COCCN(Cc3ccoc3)C2)CN1c1ccoc1,"[-0.558023, 0.493532, -0.081847, -0.257253, 0.207704, -0.042816, -0.287823, 0.047939, -0.07589, -0.192017, -0.053998, 0.009593, -0.262166, 0.017857, -0.14288, -0.060322, -0.112074, -0.113033, -0.150026, 0.117307, -0.287146, 0.028211, -0.121627, -0.102638, 0.12032, 0.099218, 0.077351, 0.078817, 0.066651, 0.076283, 0.063127, 0.066232, 0.06575, 0.082606, 0.15106, 0.119331, 0.132085, 0.070981, 0.08112, 0.107071, 0.097546, 0.161481, 0.126178, 0.136228]"
Cc1nc(Cn2cc(CCO)c(C(F)(F)F)n2)oc1C,"[-0.366257, 0.143648, -0.466741, 0.34901, -0.150521, 0.201935, -0.149149, 0.02169, -0.179045, 0.125238, -0.564916, -0.114108, 0.774284, -0.244526, -0.256221, -0.25332, -0.301208, -0.229776, 0.177858, -0.389748, 0.122038, 0.121644, 0.136675, 0.128657, 0.146858, 0.142974, 0.097865, 0.101452, 0.039678, 0.04261, 0.381812, 0.134072, 0.141401, 0.134137]"
Cn1nc(C(F)(F)F)c(Cl)c1-c1nn2c(C3CC3)nnc2s1,"[-0.254263, 0.232523, -0.244405, -0.109218, 0.775456, -0.231119, -0.250933, -0.250459, 0.012113, -0.002456, -0.005232, 0.12722, -0.219191, 0.052814, 0.233877, -0.079168, -0.209023, -0.207827, -0.285392, -0.293626, 0.159656, 0.052817, 0.146101, 0.129309, 0.129231, 0.10803, 0.119754, 0.122699, 0.121464, 0.119247]"
Cc1cc(Cc2cnc(N)nc2N)c2cccnc2c1N(C)C,"[-0.368387, 0.10517, -0.210352, 0.068878, -0.174041, -0.156369, 0.12152, -0.534983, 0.606807, -0.692451, -0.601875, 0.447015, -0.645006, -0.028478, -0.067139, -0.159832, 0.100593, -0.324632, 0.134086, 0.031185, -0.127709, -0.217723, -0.220197, 0.114767, 0.118816, 0.119633, 0.112007, 0.094778, 0.085764, 0.086756, 0.339595, 0.348423, 0.327721, 0.344141, 0.100331, 0.119156, 0.079375, 0.07323, 0.090406, 0.095764, 0.074688, 0.091574, 0.096994]"
COCC1(c2ncnn2Cc2ccc(F)cc2)CCC1,"[-0.13785, -0.231137, 0.015494, 0.060782, 0.227363, -0.463875, 0.141163, -0.349644, 0.096201, -0.082236, 0.050058, -0.098922, -0.227291, 0.302346, -0.168406, -0.227703, -0.107198, -0.181439, -0.133102, -0.18609, 0.080818, 0.080625, 0.097963, 0.056428, 0.055383, 0.118146, 0.112294, 0.096927, 0.1112, 0.144066, 0.140134, 0.11011, 0.073523, 0.09336, 0.066804, 0.083476, 0.08436, 0.095867]"
NCC1CC(=O)N(c2cc(Br)cs2)C1,"[-0.680822, 0.038253, 0.013206, -0.298326, 0.533968, -0.523332, -0.159183, 0.137259, -0.299604, 0.116277, -0.115562, -0.274358, 0.08406, -0.043267, 0.284365, 0.288103, 0.034287, 0.069129, 0.068286, 0.118723, 0.128971, 0.144796, 0.172297, 0.081149, 0.081325]"
CC(C)OCc1nc2cc(C(=O)O)c(O)cc2s1,"[-0.409669, 0.284308, -0.39855, -0.304651, -0.002713, 0.181317, -0.385438, 0.154546, -0.132864, -0.239284, 0.64718, -0.527891, -0.523888, 0.359036, -0.483619, -0.253448, 0.030137, 0.004166, 0.122834, 0.120721, 0.11061, 0.025109, 0.109633, 0.115687, 0.120958, 0.101461, 0.088658, 0.125364, 0.413275, 0.39345, 0.153563]"
CCn1cnnc1CNC(=O)NC1CCCCC1C(C)(C)C,"[-0.349277, 0.01691, -0.033984, 0.055166, -0.281068, -0.332173, 0.213369, -0.038147, -0.467157, 0.663516, -0.593483, -0.507305, 0.153613, -0.185207, -0.11738, -0.126552, -0.144871, -0.07949, 0.238755, -0.39011, -0.383374, -0.383551, 0.11078, 0.108134, 0.121833, 0.079544, 0.09144, 0.129191, 0.109153, 0.105746, 0.302002, 0.287755, 0.051293, 0.078287, 0.081293, 0.069935, 0.062842, 0.065478, 0.068033, 0.064905, 0.073826, 0.052511, 0.107044, 0.108713, 0.103547, 0.106851, 0.105296, 0.106093, 0.108063, 0.10481, 0.107401]"
CC(C)(C)NC(=O)c1nccn1Cc1ccccc1,"[-0.419778, 0.407976, -0.41984, -0.417408, -0.441219, 0.49116, -0.595828, 0.111682, -0.336011, -0.054484, -0.10555, 0.038431, -0.071146, 0.071029, -0.143441, -0.093017, -0.1027, -0.093757, -0.143563, 0.114187, 0.109704, 0.110855, 0.109483, 0.110508, 0.115036, 0.115477, 0.12554, 0.116108, 0.301641, 0.119354, 0.1267, 0.101036, 0.101678, 0.111867, 0.105255, 0.105273, 0.105412, 0.11235]"
C/C(=C\CCC(C)C(=O)O)C1CCC(C(=O)O)CC1,"[-0.370827, 0.106358, -0.193857, -0.115445, -0.14085, -0.078535, -0.344543, 0.651138, -0.529142, -0.565287, -0.014125, -0.155201, -0.137884, -0.135006, 0.658336, -0.535837, -0.564182, -0.141855, -0.150936, 0.118087, 0.112868, 0.114019, 0.084951, 0.072346, 0.078443, 0.070947, 0.091036, 0.083272, 0.109284, 0.097789, 0.114781, 0.413774, 0.060715, 0.075237, 0.076333, 0.087227, 0.0718, 0.09203, 0.41411, 0.08279, 0.08269, 0.079465, 0.073687]"
Cc1cc(-c2cccnc2)c(C(=N)N)c2nc(-c3ccccc3F)nn12,"[-0.399592, 0.250203, -0.277036, 0.099591, 0.015617, -0.090253, -0.154805, 0.085996, -0.348727, 0.082717, -0.149885, 0.52301, -0.715162, -0.691982, 0.259126, -0.502312, 0.322066, -0.101045, -0.079909, -0.124203, -0.053339, -0.234301, 0.282379, -0.150876, -0.365731, 0.10466, 0.141757, 0.14623, 0.140151, 0.14075, 0.117689, 0.119137, 0.082533, 0.085873, 0.306746, 0.314804, 0.333069, 0.115267, 0.11285, 0.112157, 0.144782]"
Cn1c(=O)n(C2CCOC(C)(C)C2)c(=O)c2c3c(sc12)CCCC3,"[-0.20949, -0.091588, 0.571082, -0.567296, -0.262774, 0.167923, -0.234406, 0.084451, -0.344062, 0.394473, -0.422496, -0.432904, -0.288313, 0.509942, -0.503674, -0.241516, 0.053631, -0.0359, 0.000614, 0.107392, -0.141255, -0.117136, -0.123382, -0.149663, 0.114979, 0.135757, 0.114039, 0.071946, 0.093105, 0.09266, 0.041014, 0.061266, 0.116802, 0.119635, 0.11578, 0.117395, 0.118669, 0.125127, 0.102269, 0.094731, 0.08277, 0.088527, 0.073991, 0.073223, 0.072098, 0.072648, 0.086135, 0.091779]"
O=C1O[C@H]2[C@]3(C)C(=O)C=C[C@@]3(OC(=O)CC)[C@@H](C)CC[C@H]2C1=C,"[-0.524857, 0.564041, -0.285856, 0.140263, -0.042511, -0.363545, 0.442995, -0.443577, -0.217179, -0.093345, 0.225129, -0.341081, 0.631772, -0.507663, -0.230156, -0.308871, -0.013244, -0.347408, -0.146876, -0.139277, -0.064992, -0.02795, -0.271715, 0.055881, 0.119036, 0.129819, 0.117792, 0.150234, 0.13576, 0.122842, 0.120759, 0.107553, 0.107809, 0.104927, 0.071218, 0.107797, 0.108222, 0.113144, 0.070483, 0.083912, 0.083203, 0.076002, 0.084156, 0.147779, 0.147575]"
CC1(C)C2CCC(C2)C1(C)NC(=O)CNCc1ccco1,"[-0.373119, 0.127688, -0.380278, -0.023347, -0.158764, -0.148514, -0.051578, -0.210529, 0.23528, -0.410022, -0.46052, 0.56549, -0.595571, -0.117092, -0.404816, -0.053127, 0.20557, -0.257451, -0.202431, 0.009426, -0.170332, 0.105799, 0.113012, 0.106009, 0.102962, 0.111778, 0.107491, 0.063199, 0.073179, 0.072773, 0.072905, 0.076204, 0.07109, 0.092442, 0.085772, 0.112553, 0.118406, 0.12392, 0.298203, 0.087844, 0.077546, 0.239254, 0.061344, 0.096177, 0.15061, 0.139887, 0.113677]"
CCn1c(O)c(C(C)Nc2cccc(OC)c2)c(=O)c2ccccc12,"[-0.362223, 0.024097, -0.155595, 0.3912, -0.46703, -0.298344, 0.226565, -0.395192, -0.429578, 0.275344, -0.270343, -0.052247, -0.308215, 0.281623, -0.222254, -0.124241, -0.359385, 0.383024, -0.528885, -0.113843, -0.077963, -0.11585, -0.067775, -0.201132, 0.171263, 0.118512, 0.124314, 0.12286, 0.072963, 0.100072, 0.402025, 0.052254, 0.121619, 0.107394, 0.110011, 0.270218, 0.109359, 0.101177, 0.111569, 0.104715, 0.092646, 0.089792, 0.140021, 0.113757, 0.106717, 0.109266, 0.115716]"
Cc1scc(CN)c1-c1cc(Br)cs1,"[-0.34974, 0.058909, 0.035279, -0.2614, 0.036855, -0.006226, -0.435854, -0.063678, 0.02382, -0.217627, 0.100921, -0.179169, -0.315811, 0.033786, 0.126135, 0.124573, 0.129318, 0.156188, 0.081914, 0.072213, 0.273141, 0.286055, 0.132324, 0.158072]"
CCCNc1nnc(-c2c(C3CC3)oc(C)c2C)s1,"[-0.324619, -0.101304, 0.02207, -0.369382, 0.289865, -0.342906, -0.218036, 0.151266, -0.176249, 0.18966, -0.072057, -0.221041, -0.218028, -0.195047, 0.19346, -0.394751, -0.031337, -0.335365, -0.049779, 0.103781, 0.102884, 0.104282, 0.07895, 0.078148, 0.059451, 0.069159, 0.302642, 0.101593, 0.113869, 0.115369, 0.116026, 0.115489, 0.141015, 0.127128, 0.125877, 0.121242, 0.115342, 0.111329]"
O=c1n([C@@H]2O[C@H](CO)[C@](O)(C)C2)cc(C)c(=O)[nH]1,"[-0.585458, 0.642097, -0.220477, 0.31721, -0.320775, 0.06811, 0.054178, -0.531346, 0.361069, -0.588411, -0.438921, -0.315599, 0.025504, -0.088199, -0.343516, 0.53746, -0.549049, -0.485651, 0.059076, 0.061048, 0.060088, 0.066352, 0.372267, 0.378665, 0.125221, 0.124146, 0.132721, 0.128956, 0.133848, 0.11356, 0.119643, 0.120042, 0.12104, 0.345098]"
O=C1NC2=C(CCc3ccccc32)C(c2ccccc2)N1,"[-0.647991, 0.68229, -0.453062, 0.132056, -0.090812, -0.137569, -0.166477, 0.084437, -0.157271, -0.09663, -0.105762, -0.139146, -0.012223, 0.122766, 0.042517, -0.151773, -0.090032, -0.105293, -0.089034, -0.131312, -0.474321, 0.321235, 0.077869, 0.086208, 0.092539, 0.087273, 0.109555, 0.104282, 0.10657, 0.106754, 0.055804, 0.104804, 0.102667, 0.103781, 0.103707, 0.106098, 0.315496]"
CN(c1ccc2nccnc2n1)C1CCN(c2ccccc2F)C1=O,"[-0.229717, -0.145038, 0.348004, -0.206515, -0.083182, 0.107607, -0.314106, 0.042316, 0.079541, -0.35211, 0.310606, -0.455991, 0.009061, -0.202436, -0.019158, -0.14822, 0.06491, -0.15178, -0.105125, -0.078251, -0.223399, 0.21105, -0.146962, 0.464795, -0.513602, 0.121332, 0.099584, 0.113654, 0.134863, 0.128715, 0.096193, 0.095064, 0.089359, 0.102234, 0.104552, 0.086023, 0.075176, 0.127771, 0.111399, 0.109126, 0.142656]"
C#COC(=O)NC(Cl)(C(F)(F)F)C(F)(F)F,"[-0.459536, 0.210632, -0.198993, 0.744368, -0.518161, -0.461166, -0.014402, -0.080353, 0.702783, -0.221566, -0.205989, -0.212676, 0.708085, -0.20763, -0.207499, -0.21352, 0.27749, 0.358132]"
COCC1CN(C(=O)N2CCCC2)Cc2ncn(CC3CC3)c21,"[-0.134934, -0.246085, 0.030181, -0.057874, -0.040588, -0.241845, 0.582056, -0.584275, -0.254419, -0.011969, -0.138016, -0.13713, -0.013275, -0.051985, 0.088033, -0.455097, 0.079821, -0.034899, -0.036779, -0.030169, -0.243115, -0.236352, 0.002971, 0.079407, 0.081041, 0.100553, 0.055612, 0.043093, 0.080837, 0.067066, 0.096064, 0.083132, 0.055848, 0.07433, 0.073844, 0.074776, 0.074109, 0.057147, 0.075568, 0.07492, 0.092709, 0.106938, 0.089852, 0.08314, 0.090306, 0.112683, 0.114838, 0.113927, 0.114007]"
ClCC[C@H]1C(=O)N[C@@]2([C@@H](O)c3ccccc3)C(=O)O[C@@]12C,"[-0.209474, -0.028983, -0.137217, -0.191235, 0.56303, -0.540578, -0.43861, -0.017144, 0.16752, -0.530304, 0.015529, -0.131806, -0.090061, -0.097608, -0.079774, -0.139895, 0.531054, -0.457594, -0.309471, 0.286554, -0.418725, 0.107156, 0.101951, 0.095961, 0.094903, 0.121636, 0.336621, 0.076194, 0.375044, 0.107473, 0.108203, 0.107585, 0.109242, 0.103243, 0.127406, 0.141121, 0.14105]"
CCCN1CN(Cc2ccccc2)CNC1=S,"[-0.324199, -0.097855, -0.010095, -0.13853, 0.074211, -0.234798, -0.065577, 0.079084, -0.155038, -0.093324, -0.105469, -0.09199, -0.138108, 0.116354, -0.38369, 0.398974, -0.677152, 0.09318, 0.103881, 0.098106, 0.077175, 0.076879, 0.077969, 0.076993, 0.074575, 0.048434, 0.06027, 0.087755, 0.106902, 0.104577, 0.101969, 0.105936, 0.107309, 0.044384, 0.087664, 0.313244]"
s1c(C#CC(OC(=O)C)COC(=O)C)ccc1-c1sccc1,"[0.056032, 0.058892, -0.091494, -0.139718, 0.204631, -0.321517, 0.693907, -0.546672, -0.501406, 0.009732, -0.2969, 0.685624, -0.548835, -0.498384, -0.138664, -0.157394, 0.010929, -0.009835, 0.067037, -0.185476, -0.115249, -0.156109, 0.083484, 0.167192, 0.154818, 0.159918, 0.096761, 0.093036, 0.164129, 0.159373, 0.15155, 0.138157, 0.135093, 0.155047, 0.128857, 0.133458]"
CN(C)c1cnc(N(C)CC(=O)O)c2cc(F)cc(F)c12,"[-0.221268, -0.124317, -0.225527, 0.107466, -0.020526, -0.371789, 0.280564, -0.160171, -0.226986, -0.175966, 0.687022, -0.560373, -0.554003, 0.02058, -0.290176, 0.335576, -0.154742, -0.35149, 0.306716, -0.143061, -0.108102, 0.082515, 0.101653, 0.104794, 0.102543, 0.105342, 0.079619, 0.0976, 0.094473, 0.107407, 0.106554, 0.099696, 0.119282, 0.426172, 0.144938, 0.177987]"
CNC1c2ccccc2CC1N1CCC(N(C)C)C1,"[-0.182596, -0.410626, 0.070353, 0.006107, -0.137335, -0.111295, -0.107923, -0.154914, 0.074525, -0.220073, 0.069623, -0.240428, -0.026511, -0.200054, 0.101122, -0.171664, -0.22627, -0.224558, -0.091929, 0.0686, 0.096775, 0.097599, 0.239403, 0.067919, 0.106164, 0.099368, 0.100416, 0.105635, 0.084501, 0.098644, 0.029069, 0.060369, 0.060153, 0.087379, 0.072642, 0.01876, 0.100609, 0.099197, 0.072761, 0.072758, 0.095905, 0.0992, 0.077975, 0.072642]"
Cn1nccc1-c1nc2c3ccccc3ncn2n1,"[-0.251328, 0.211306, -0.323299, -0.019915, -0.246138, 0.021218, 0.295307, -0.459676, 0.263776, -0.0565, -0.099499, -0.090834, -0.071784, -0.150567, 0.202485, -0.389014, 0.181653, 0.095361, -0.360345, 0.121434, 0.132711, 0.12081, 0.125405, 0.150653, 0.121362, 0.114545, 0.113161, 0.125521, 0.122192]"
CC(=O)C(C)Sc1nc2ccccc2c(=O)n1-c1ccc(C)cn1,"[-0.468723, 0.537707, -0.508239, -0.13684, -0.340952, -0.073546, 0.312946, -0.424484, 0.240273, -0.172662, -0.057604, -0.115107, -0.075292, -0.145776, 0.50402, -0.497418, -0.202009, 0.308202, -0.200717, -0.083694, 0.114673, -0.37616, 0.01543, -0.202302, 0.141331, 0.153977, 0.130936, 0.082274, 0.099378, 0.111243, 0.10549, 0.129288, 0.111334, 0.112396, 0.113918, 0.14564, 0.127557, 0.124808, 0.126446, 0.12731, 0.104946]"
C=CCC[C@@](C)(O)[C@H](C=C)S(=O)(=O)c1ccc(C)cc1,"[-0.364312, -0.020028, -0.118133, -0.231013, 0.385035, -0.42681, -0.557188, -0.238099, -0.03797, -0.278936, 1.058701, -0.603171, -0.576488, -0.116061, -0.083704, -0.156313, 0.187262, -0.382102, -0.15754, -0.072206, 0.129643, 0.135788, 0.09022, 0.081228, 0.081146, 0.096959, 0.075002, 0.125654, 0.11954, 0.131546, 0.378662, 0.116626, 0.101385, 0.135826, 0.138213, 0.118241, 0.118744, 0.121734, 0.122471, 0.127556, 0.11998, 0.122911]"
CCN(CC)c1nc(-c2cccc(OC)c2OC)no1,"[-0.357587, 0.036802, -0.178652, 0.035625, -0.359637, 0.477526, -0.568276, 0.335268, -0.056844, -0.141424, -0.086704, -0.224287, 0.161855, -0.187505, -0.133176, 0.121254, -0.222339, -0.12623, -0.320934, -0.13171, 0.115504, 0.108673, 0.116846, 0.078665, 0.08057, 0.071058, 0.083502, 0.111025, 0.115665, 0.114104, 0.116267, 0.110615, 0.119242, 0.097924, 0.111374, 0.09928, 0.084258, 0.104651, 0.08775]"
CCC1CCCN(C(=O)C2CCN(c3ccc(F)c(F)c3)C2=O)C1,"[-0.322324, -0.103812, 0.005006, -0.158403, -0.15312, -0.032641, -0.163446, 0.489347, -0.563078, -0.217057, -0.145256, -0.012877, -0.175131, 0.210244, -0.187322, -0.185734, 0.162271, -0.139641, 0.196567, -0.133435, -0.291971, 0.514457, -0.527111, -0.065684, 0.095857, 0.099011, 0.099003, 0.068112, 0.066663, 0.057548, 0.076652, 0.072744, 0.07793, 0.082452, 0.08061, 0.075938, 0.109234, 0.096587, 0.093051, 0.08346, 0.072177, 0.116743, 0.144907, 0.167053, 0.073783, 0.090636]"
S(=O)(=O)(c1ccccc1)C[C@]1(C)OO[C@H]2C(=C)CC[C@@H]1C2,"[1.098473, -0.605702, -0.578185, -0.106619, -0.078337, -0.082861, -0.070141, -0.089272, -0.086834, -0.394834, 0.309884, -0.440624, -0.18293, -0.170822, 0.131265, 0.100769, -0.390861, -0.162866, -0.142463, -0.044533, -0.21963, 0.124499, 0.11184, 0.111415, 0.115124, 0.116465, 0.157264, 0.147971, 0.132548, 0.126585, 0.131284, 0.050081, 0.139621, 0.140246, 0.081201, 0.092359, 0.074872, 0.077297, 0.074297, 0.10776, 0.094394]"
BrC1=NC2C(=C1)NCC2C1CCOCC1,"[-0.121718, 0.301224, -0.491442, 0.071121, 0.243632, -0.414029, -0.352045, -0.012006, -0.050012, 0.014805, -0.212197, 0.069615, -0.308701, 0.071074, -0.20837, 0.093076, 0.156383, 0.31271, 0.064931, 0.079145, 0.077512, 0.062261, 0.083065, 0.085483, 0.042797, 0.066733, 0.042472, 0.061858, 0.084177, 0.086447]"
O=C(OC/C=C(/C1=CC(=O)C(C)(C)O1)C)NCC=C,"[-0.605306, 0.710013, -0.332475, 0.078517, -0.130215, 0.048494, 0.285251, -0.437271, 0.398011, -0.49695, 0.281496, -0.409321, -0.41038, -0.259707, -0.357017, -0.470199, 0.043209, -0.059804, -0.344693, 0.086955, 0.081436, 0.11801, 0.168576, 0.127694, 0.127267, 0.132936, 0.127898, 0.128902, 0.133644, 0.122405, 0.127395, 0.128935, 0.315329, 0.092697, 0.07701, 0.097563, 0.138397, 0.135299]"
Cc1sc2ccn(C)c(=O)c2c1C(=O)NC(C)c1ccccc1,"[-0.366597, 0.103495, 0.027261, 0.054042, -0.245074, 0.014987, -0.015089, -0.229266, 0.444557, -0.538718, -0.133952, -0.137394, 0.549869, -0.563313, -0.449731, 0.179889, -0.383974, 0.046223, -0.148735, -0.101616, -0.11386, -0.099496, -0.11857, 0.127931, 0.137096, 0.141301, 0.139249, 0.115434, 0.120458, 0.117837, 0.123991, 0.287581, 0.062308, 0.119258, 0.114004, 0.112628, 0.10582, 0.099093, 0.097944, 0.098847, 0.104283]"
O=C(CC(F)(F)F)Nc1cccc2c1NCCC2,"[-0.566521, 0.608725, -0.483743, 0.82251, -0.251301, -0.265472, -0.254328, -0.438393, 0.092611, -0.170659, -0.142102, -0.140699, 0.008755, 0.111406, -0.373983, 0.030738, -0.15522, -0.154274, 0.164101, 0.178367, 0.315112, 0.119283, 0.102663, 0.106115, 0.27356, 0.052893, 0.07389, 0.085345, 0.079855, 0.087985, 0.082781]"
Cc1ccc(-c2nnn(C(C)c3nc(N)nc(N(C)C)n3)n2)cc1,"[-0.376807, 0.167436, -0.162538, -0.104506, 0.010417, 0.251511, -0.289863, -0.109369, 0.236321, 0.052888, -0.376089, 0.419502, -0.600382, 0.646668, -0.662516, -0.608955, 0.51027, -0.064868, -0.216371, -0.217953, -0.534395, -0.349947, -0.110601, -0.161883, 0.120909, 0.119326, 0.118111, 0.113215, 0.109775, 0.106153, 0.126479, 0.133471, 0.124225, 0.351617, 0.355205, 0.109227, 0.111149, 0.100508, 0.100388, 0.107062, 0.118188, 0.1132, 0.113825]"
S(CCC(NC(=O)c1cc(-c2n[nH]c(C)n2)ccc1)C)C,"[-0.136354, -0.138037, -0.194935, 0.223504, -0.447351, 0.52507, -0.562518, -0.03829, -0.142399, 0.03246, 0.274518, -0.327629, -0.187707, 0.404509, -0.422643, -0.511007, -0.105159, -0.089346, -0.101441, -0.388403, -0.345047, 0.10544, 0.099791, 0.086033, 0.082821, 0.052428, 0.29226, 0.106967, 0.321249, 0.143595, 0.143788, 0.151195, 0.110685, 0.111961, 0.114448, 0.120423, 0.116692, 0.115453, 0.127237, 0.147284, 0.128455]"
NCC1(CC(=O)O)CCCCC1C1CCCCC1,"[-0.359774, -0.042492, 0.112145, -0.340032, 0.736808, -0.86028, -0.681465, -0.182141, -0.127043, -0.123138, -0.158747, -0.049839, 0.003366, -0.153436, -0.120551, -0.124877, -0.117298, -0.163203, 0.325909, 0.315471, 0.085144, 0.083454, 0.115638, 0.101112, 0.400243, 0.077849, 0.075697, 0.067469, 0.069647, 0.068503, 0.064638, 0.074214, 0.07325, 0.054535, 0.044785, 0.068994, 0.068431, 0.061282, 0.060107, 0.063554, 0.062348, 0.065134, 0.064921, 0.067206, 0.072462]"
Fc1ccc(-c2c(=O)on(COCCOC)c2-c2ccncc2)cc1,"[-0.165316, 0.301318, -0.225314, -0.09672, 0.079452, -0.208303, 0.530988, -0.505265, -0.229209, 0.020434, 0.100194, -0.301375, 0.024508, 0.021001, -0.266462, -0.127319, 0.095023, 0.081703, -0.161218, 0.101043, -0.334074, 0.103196, -0.162285, -0.101788, -0.226844, 0.144875, 0.117031, 0.088269, 0.095382, 0.080969, 0.068853, 0.07258, 0.052399, 0.085238, 0.098328, 0.078349, 0.125852, 0.09291, 0.091888, 0.104071, 0.110229, 0.145408]"
COc1cccc(N2C(=O)c3cccnc3C2O)c1,"[-0.130107, -0.214009, 0.281032, -0.26862, -0.051497, -0.243223, 0.232328, -0.251494, 0.489318, -0.497888, -0.12539, -0.02041, -0.145009, 0.106131, -0.340846, 0.141521, 0.275534, -0.53352, -0.31533, 0.094499, 0.095464, 0.109245, 0.117928, 0.10928, 0.119267, 0.1229, 0.12705, 0.093159, 0.081348, 0.39289, 0.148452]"
CCOC(=O)C1(C(C)(C)C)Nc2c(O)cccc2OC1=O,"[-0.361697, 0.126144, -0.264127, 0.56503, -0.502452, -0.063521, 0.235255, -0.394611, -0.392694, -0.400453, -0.373149, 0.012781, 0.246096, -0.484828, -0.269723, -0.074411, -0.234156, 0.18101, -0.242225, 0.56545, -0.482644, 0.121034, 0.116417, 0.114827, 0.069165, 0.069289, 0.106088, 0.123867, 0.118743, 0.108187, 0.120431, 0.12379, 0.118999, 0.117613, 0.119504, 0.280499, 0.408874, 0.127973, 0.105236, 0.138388]"
c1ccc(N(Cc2cccnc2)c2nc3cnccc3s2)cc1,"[-0.10159, -0.077792, -0.157269, 0.176599, -0.176015, -0.062203, 0.030063, -0.081179, -0.136697, 0.090714, -0.339698, 0.04354, 0.289224, -0.442465, 0.14839, 0.028496, -0.346025, 0.066624, -0.177387, 0.014858, -0.039663, -0.160358, -0.073314, 0.106482, 0.104352, 0.121854, 0.097422, 0.083216, 0.118767, 0.120851, 0.086059, 0.091918, 0.102482, 0.089763, 0.132916, 0.121354, 0.105711]"
COc1ccc(COc2c(C#N)c(C(F)(F)F)nn2C)cc1,"[-0.131882, -0.214282, 0.267264, -0.216356, -0.109859, 0.023616, 0.035741, -0.219017, 0.273012, -0.191595, 0.30113, -0.444842, -0.050908, 0.766333, -0.245392, -0.24415, -0.234946, -0.279905, 0.140187, -0.238655, -0.11077, -0.242267, 0.110999, 0.097037, 0.097867, 0.133503, 0.11074, 0.087485, 0.086855, 0.134678, 0.125252, 0.146182, 0.114638, 0.122307]"
O=C(/C=C/c1ccc(O)cc1)C1(CCN2CCOCC2)CCOC1=O,"[-0.448238, 0.445567, -0.279616, -0.019199, 0.043389, -0.100595, -0.220633, 0.34695, -0.500609, -0.25328, -0.083766, -0.086477, -0.177569, -0.034916, -0.203766, -0.077604, 0.03935, -0.300005, 0.042346, -0.077276, -0.195317, 0.075012, -0.286937, 0.563612, -0.515284, 0.112405, 0.108385, 0.117886, 0.135151, 0.412279, 0.131044, 0.112215, 0.095624, 0.086695, 0.047907, 0.079079, 0.053332, 0.083817, 0.072423, 0.049149, 0.048299, 0.071822, 0.051086, 0.077972, 0.104724, 0.105195, 0.068948, 0.079425]"
COc1cccc(OC)c1C1=NC(C(C)=O)C(=O)O1,"[-0.127343, -0.196197, 0.274205, -0.282426, -0.013606, -0.281199, 0.273365, -0.192445, -0.127258, -0.262737, 0.461213, -0.450869, -0.109373, 0.555112, -0.470698, -0.455921, 0.596795, -0.471468, -0.311013, 0.100558, 0.111267, 0.100078, 0.124226, 0.110482, 0.124943, 0.101067, 0.098543, 0.115406, 0.140342, 0.153475, 0.150336, 0.161141]"
Fc1ccc(-n2nnc(C=[N+]([O-])Cc3ccccc3)c2)cc1,"[-0.161989, 0.299208, -0.208407, -0.139271, 0.120951, 0.129197, -0.122608, -0.246445, 0.11495, -0.168962, 0.383638, -0.486419, -0.130651, 0.088381, -0.140414, -0.093385, -0.099723, -0.094003, -0.134183, -0.160745, -0.125554, -0.205761, 0.146175, 0.128813, 0.134563, 0.104519, 0.106606, 0.11085, 0.101593, 0.102941, 0.101501, 0.108352, 0.160952, 0.124797, 0.150533]"
NC1CC(=O)NC1c1ccccc1Br,"[-0.712806, 0.189596, -0.32597, 0.587, -0.599781, -0.43907, 0.068424, 0.002813, -0.121454, -0.092313, -0.081149, -0.136862, 0.065119, -0.122424, 0.290176, 0.297577, 0.051653, 0.12993, 0.137347, 0.31303, 0.040338, 0.111914, 0.110301, 0.114958, 0.121654]"
COc1ccc(C(C)NCc2c[nH]nc2C)cc1Br,"[-0.130166, -0.203451, 0.212894, -0.221169, -0.107116, 0.042525, 0.16684, -0.379482, -0.434391, 0.01542, -0.091991, -0.076842, -0.109058, -0.367773, 0.184847, -0.375463, -0.180035, 0.006736, -0.124492, 0.09795, 0.098113, 0.114609, 0.123795, 0.105156, 0.025959, 0.110689, 0.113005, 0.108313, 0.235196, 0.051965, 0.072834, 0.120927, 0.30383, 0.117074, 0.129991, 0.121974, 0.120788]"
COc1nc(=Cc2ccccc2)c(=O)[nH]c1=Cc1ccccc1,"[-0.124504, -0.175827, 0.360332, -0.418993, 0.074852, -0.155788, 0.106174, -0.121715, -0.098281, -0.097591, -0.100706, -0.138438, 0.495306, -0.566339, -0.385593, 0.101783, -0.214323, 0.113199, -0.124318, -0.098842, -0.11027, -0.099195, -0.150388, 0.102615, 0.104934, 0.108391, 0.121582, 0.102323, 0.101506, 0.100649, 0.103273, 0.110955, 0.333916, 0.127637, 0.100504, 0.101466, 0.101757, 0.101902, 0.106054]"
O=C1O[C@@H]2[C@H]3O[C@@]13CC[C@H](C(=C)C)CC(=O)C[C@H]1O[C@](C)(CC1=O)C2,"[-0.492094, 0.542925, -0.315832, 0.187082, -0.009118, -0.250302, 0.110785, -0.170773, -0.141048, 0.006882, 0.19998, -0.437437, -0.388932, -0.303361, 0.526641, -0.474376, -0.310105, 0.108614, -0.325898, 0.35774, -0.437712, -0.367904, 0.467572, -0.451147, -0.284233, 0.069569, 0.112382, 0.09407, 0.100745, 0.085238, 0.077774, 0.060056, 0.133116, 0.133653, 0.11903, 0.112182, 0.114289, 0.110618, 0.110912, 0.121245, 0.118621, 0.070794, 0.131034, 0.126286, 0.12791, 0.149581, 0.148593, 0.111173, 0.113183]"
CC1=C(NCCCCN)C(=O)c2ccccc2C1=O,"[-0.336968, -0.109551, 0.094001, -0.291874, 0.008972, -0.158944, -0.17086, 0.075227, -0.710033, 0.373283, -0.408636, -0.058209, -0.08871, -0.090097, -0.072081, -0.09832, -0.034882, 0.365822, -0.47998, 0.114259, 0.127691, 0.108211, 0.271786, 0.069152, 0.077734, 0.080738, 0.082127, 0.064236, 0.068486, 0.055058, 0.056907, 0.282202, 0.282366, 0.113197, 0.111341, 0.110715, 0.115634]"
Cn1cc(C(=O)O)c(=O)c2sc(Br)cc12,"[-0.233237, 0.06232, 0.062428, -0.287979, 0.662698, -0.573724, -0.536045, 0.406215, -0.520138, -0.180746, 0.141199, 0.030505, -0.015992, -0.247556, 0.160921, 0.125385, 0.126026, 0.140608, 0.12896, 0.392408, 0.155745]"
CCOC(=O)c1c(-c2ccc3c(c2)OCCO3)coc1N,"[-0.361451, 0.121613, -0.264862, 0.594726, -0.585424, -0.370317, 0.004836, 0.076363, -0.128723, -0.1927, 0.134654, 0.140711, -0.243058, -0.244574, 0.014499, 0.012605, -0.243805, -0.079972, -0.197829, 0.473306, -0.658996, 0.114097, 0.11021, 0.113114, 0.061358, 0.059824, 0.105757, 0.12757, 0.130558, 0.075493, 0.093522, 0.093519, 0.076409, 0.125687, 0.360609, 0.350668]"
Nc1cccnc1Sc1ccccc1Br,"[-0.638108, 0.236161, -0.172939, -0.123901, 0.048776, -0.334941, 0.085508, -0.116191, 0.029162, -0.106364, -0.090497, -0.074518, -0.134588, 0.074969, -0.119011, 0.330424, 0.30613, 0.130113, 0.118182, 0.082528, 0.117811, 0.112381, 0.113838, 0.125077]"
N#CC(C#N)(OC(=O)c1ccccc1)c1ccccc1,"[-0.350174, 0.231788, 0.246614, 0.228888, -0.354133, -0.303111, 0.579298, -0.479769, -0.065936, -0.079615, -0.092159, -0.066376, -0.092174, -0.087729, 0.006225, -0.124224, -0.075361, -0.084418, -0.082371, -0.112805, 0.122012, 0.114788, 0.112615, 0.11373, 0.116919, 0.12149, 0.111825, 0.111319, 0.113626, 0.119219]"
CCC(CC)(CCO)CNC(=O)C1CCCc2n[nH]cc21,"[-0.324952, -0.128039, 0.108263, -0.128691, -0.326578, -0.23573, 0.12638, -0.561866, -0.045439, -0.412661, 0.543077, -0.591519, -0.107748, -0.13391, -0.114928, -0.170298, 0.15381, -0.354358, -0.10394, -0.083647, -0.077994, 0.104289, 0.103868, 0.103598, 0.071933, 0.06382, 0.067829, 0.073747, 0.102366, 0.104289, 0.106285, 0.082033, 0.080508, 0.066686, 0.034584, 0.367537, 0.073199, 0.069354, 0.294559, 0.072978, 0.083382, 0.079304, 0.075586, 0.080496, 0.084544, 0.095235, 0.304768, 0.123988]"
O=C1C=C2[C@@]([C@@H]3OC3)([C@@H]3[C@H]([C@H]4[C@@](C)(C(=O)CC4)CC3)CC2)CC1,"[-0.524987, 0.515623, -0.322776, 0.142062, 0.020356, 0.087899, -0.258904, -0.090992, -0.043538, -0.031036, -0.045307, 0.038952, -0.362174, 0.471015, -0.484304, -0.272741, -0.15553, -0.163974, -0.158913, -0.147764, -0.173125, -0.149979, -0.262519, 0.12765, 0.06963, 0.102777, 0.107521, 0.058571, 0.052635, 0.061918, 0.115835, 0.111991, 0.122293, 0.118544, 0.121515, 0.080367, 0.07918, 0.078873, 0.080789, 0.081121, 0.068184, 0.080999, 0.071369, 0.097582, 0.096861, 0.078806, 0.086343, 0.112929, 0.108371]"
CC(C)c1nncn1-c1ccc(C(=O)O)c(Cl)c1,"[-0.359511, 0.056462, -0.350909, 0.245696, -0.305353, -0.26923, 0.072642, -0.098419, 0.203455, -0.168045, -0.059039, -0.113449, 0.665659, -0.545017, -0.542713, 0.159768, -0.09132, -0.225417, 0.105752, 0.115087, 0.121005, 0.065188, 0.112405, 0.115061, 0.109724, 0.134491, 0.133703, 0.132794, 0.430434, 0.149096]"
O(c1ccc(C=NNC(=NCC)N)cc1)Cc1[n+](C)cccc1,"[-0.26123, 0.232392, -0.206198, -0.097285, 0.059969, -0.031396, -0.115407, -0.282149, 0.527838, -0.515731, 0.091484, -0.350961, -0.733224, -0.110492, -0.209851, -0.02185, 0.166823, 0.104538, -0.258378, 0.06087, -0.10775, 0.032574, -0.150272, 0.133343, 0.11427, 0.097623, 0.277342, 0.039447, 0.043313, 0.105469, 0.086859, 0.102493, 0.327983, 0.324016, 0.118866, 0.136462, 0.106164, 0.118608, 0.151778, 0.150878, 0.144786, 0.145212, 0.151432, 0.145119, 0.154224]"
CCN(C(=O)C=C1CN(C(=O)OC(C)(C)C)C1)[C@@H](C)c1cccnc1,"[-0.358752, 0.030231, -0.224685, 0.521591, -0.554969, -0.320585, 0.14613, -0.071157, -0.271835, 0.678708, -0.579011, -0.358442, 0.449443, -0.422193, -0.437516, -0.437948, -0.068475, 0.133306, -0.391609, 0.006321, -0.085149, -0.143828, 0.082085, -0.350578, 0.046571, 0.1162, 0.105178, 0.103443, 0.067038, 0.075841, 0.139264, 0.105701, 0.102209, 0.120253, 0.119707, 0.121976, 0.125768, 0.124853, 0.120946, 0.127146, 0.122658, 0.127655, 0.103963, 0.109073, 0.075675, 0.107811, 0.123037, 0.126844, 0.120459, 0.120117, 0.085453, 0.084076]"
s1c2c(nc3ccc(=[N+](C)C)cc1-3)ccc(N(C)C)c2,"[0.115108, 0.029409, 0.182325, -0.314694, 0.182722, -0.097674, -0.174864, 0.229185, 0.027775, -0.233068, -0.234983, -0.26106, 0.029329, -0.099303, -0.17951, 0.228467, 0.031274, -0.23792, -0.231818, -0.259892, 0.13496, 0.125728, 0.117168, 0.117986, 0.132993, 0.134376, 0.11913, 0.117539, 0.132835, 0.135686, 0.129903, 0.118597, 0.117975, 0.133673, 0.117029, 0.13397, 0.116974, 0.132669]"
C=CC[C@@]1([C@@H](C)OCCC)CO[C@H](C(C)C)OC1,"[-0.35715, 0.000335, -0.185428, 0.012998, 0.188745, -0.403192, -0.305947, 0.062511, -0.102767, -0.331615, 0.024868, -0.333686, 0.319195, 0.0286, -0.357278, -0.353586, -0.328048, 0.023286, 0.125375, 0.13541, 0.080452, 0.092403, 0.091806, 0.028464, 0.114148, 0.117776, 0.109947, 0.045191, 0.047733, 0.075055, 0.073488, 0.098603, 0.101443, 0.099388, 0.078214, 0.047656, 0.021194, 0.061332, 0.10325, 0.10401, 0.104256, 0.103115, 0.103323, 0.104155, 0.057678, 0.073292]"
COc1ccc(-c2cnc(OC)c(C#N)n2)cc1OC,"[-0.133817, -0.181999, 0.149224, -0.2146, -0.120975, 0.017914, 0.156063, 0.059056, -0.35805, 0.341153, -0.191772, -0.130144, 0.05632, 0.274478, -0.411908, -0.291635, -0.243658, 0.15928, -0.203761, -0.131886, 0.111122, 0.099273, 0.099965, 0.124065, 0.108116, 0.114416, 0.118335, 0.108245, 0.107488, 0.126645, 0.092355, 0.094601, 0.096091]"
CSc1c(F)cccc1C(=O)N1CCNCC1,"[-0.357702, -0.035668, -0.100468, 0.275156, -0.151297, -0.227804, -0.046988, -0.140293, -0.02245, 0.456382, -0.565807, -0.162467, -0.042982, -0.016176, -0.438096, 0.006633, -0.048555, 0.131931, 0.131332, 0.149994, 0.145487, 0.114517, 0.123403, 0.083215, 0.073081, 0.086528, 0.064687, 0.244551, 0.05732, 0.054195, 0.073834, 0.084508]"
CN1CCOC(O)(c2ccc(Br)cc2)C1,"[-0.227948, -0.154281, -0.076516, 0.053073, -0.349328, 0.449297, -0.601479, -0.034486, -0.097415, -0.141367, 0.115929, -0.149871, -0.14049, -0.096958, -0.148476, 0.101024, 0.076208, 0.102952, 0.054196, 0.082774, 0.056368, 0.078123, 0.399452, 0.11857, 0.124805, 0.125228, 0.115002, 0.067021, 0.098592]"
CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1[N+]#N,"[-0.363827, 0.120235, -0.21151, 0.273255, -0.325671, 0.271004, -0.371609, 0.556854, -0.455648, -0.069779, -0.114699, -0.081876, -0.072453, -0.08232, -0.094612, 0.167536, -0.221124, 0.118431, -0.364699, -0.260373, 0.021404, 0.309963, 0.007428, 0.123346, 0.126245, 0.123517, 0.080256, 0.08486, 0.153614, 0.298827, 0.115862, 0.116129, 0.115601, 0.116988, 0.117666, 0.069487, 0.072489, 0.121826, 0.121718, 0.124906, 0.160753]"
FC(F)(F)c1cc(CC=NNCC#CCC#C)ccc1,"[-0.258868, 0.763412, -0.248861, -0.258186, -0.125318, -0.150681, 0.124017, -0.206187, 0.04172, -0.214563, -0.25311, 0.04595, -0.149231, -0.102279, -0.042504, 0.038513, -0.398747, -0.126964, -0.07517, -0.101203, 0.115918, 0.105727, 0.10101, 0.082651, 0.245338, 0.090087, 0.106475, 0.130333, 0.129779, 0.252553, 0.112271, 0.110468, 0.115652]"
Cc1sc(NC(=O)C2CCCO2)c(C(=O)O)c1-c1ccccc1,"[-0.35105, 0.038549, 0.018316, 0.184495, -0.403388, 0.519559, -0.53034, 0.085464, -0.17296, -0.153068, 0.076554, -0.306722, -0.241479, 0.661122, -0.575391, -0.514837, -0.024297, 0.087055, -0.112329, -0.105728, -0.110396, -0.10219, -0.143137, 0.124727, 0.124998, 0.12723, 0.324564, 0.077137, 0.096779, 0.089423, 0.085199, 0.082876, 0.047361, 0.061825, 0.415236, 0.103488, 0.102899, 0.102724, 0.102558, 0.107174]"
CNC1CCN(C(C)c2sc(C)nc2C)C1=O,"[-0.184061, -0.39921, 0.046901, -0.188075, -0.017251, -0.208715, 0.186649, -0.392049, -0.144764, 0.002438, 0.257052, -0.392278, -0.439319, 0.223054, -0.380164, 0.464879, -0.535265, 0.092397, 0.102973, 0.065517, 0.239909, 0.049601, 0.091698, 0.095439, 0.071795, 0.066218, 0.06823, 0.127436, 0.117539, 0.119001, 0.136976, 0.137652, 0.144155, 0.116185, 0.134657, 0.122802]"
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CSC[C@H](N)C(=O)O)S[C@H]12,"[-0.416524, 0.296772, -0.569842, -0.209644, 0.527906, -0.438169, -0.22869, -0.065289, 0.629148, -0.531765, -0.526373, 0.045457, -0.189146, -0.076444, -0.224099, 0.071108, -0.686212, 0.650564, -0.562647, -0.530226, -0.07699, 0.087314, 0.126494, 0.12276, 0.124452, 0.03651, 0.393282, 0.140234, 0.377951, 0.127379, 0.137878, 0.110797, 0.125942, 0.088971, 0.294599, 0.293533, 0.422558, 0.100451]"
[O-][n+]1c2c(n(OCc3ncccc3)c(=O)c1)cccc2,"[-0.446255, 0.383782, 0.012131, 0.115227, -0.006149, -0.152707, -0.037911, 0.231275, -0.381326, 0.09587, -0.150777, -0.033859, -0.176948, 0.439768, -0.515457, -0.234277, -0.173987, -0.044513, -0.106907, -0.116231, 0.088914, 0.096666, 0.088672, 0.119934, 0.115645, 0.129987, 0.165779, 0.129284, 0.114116, 0.11921, 0.131042]"
CC12N=C(Br)C(C#N)C(C#N)(C(=O)N1)C2(C)C,"[-0.420011, 0.374931, -0.383623, 0.260887, -0.075487, -0.096354, 0.284893, -0.387081, -0.069902, 0.290876, -0.398187, 0.531882, -0.503575, -0.464781, 0.118095, -0.380807, -0.393656, 0.143489, 0.144034, 0.137861, 0.160558, 0.34522, 0.11947, 0.134492, 0.134389, 0.133243, 0.132736, 0.126409]"
O=C(O)c1sc2nccn2c1Cc1cccs1,"[-0.544445, 0.669852, -0.539513, -0.260485, 0.077978, 0.216108, -0.424539, -0.002222, -0.129218, -0.026322, 0.207455, -0.220728, 0.039759, -0.187245, -0.111346, -0.194245, 0.060661, 0.429852, 0.12588, 0.131194, 0.133508, 0.139533, 0.132559, 0.122451, 0.153517]"
C[C@H]1C(SCc2cccnc2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)N)[C@@H]12,"[-0.360678, 0.01814, 0.009333, -0.097712, -0.189197, 0.070059, -0.091309, -0.139987, 0.081075, -0.37163, 0.044256, -0.032931, 0.631298, -0.532709, -0.531632, -0.293183, 0.535797, -0.482523, -0.215787, 0.260825, -0.409328, -0.730145, 0.087023, 0.117268, 0.123767, 0.113288, 0.08722, 0.11625, 0.123718, 0.123407, 0.128323, 0.093563, 0.096023, 0.41954, 0.129784, 0.05159, 0.115512, 0.119416, 0.114602, 0.301025, 0.286389, 0.080263]"
O=C(Nc1c(O)oc2ccccc2c1=O)c1cccs1,"[-0.542419, 0.541553, -0.366339, -0.114711, 0.44256, -0.458074, -0.238362, 0.253209, -0.203773, -0.05622, -0.116595, -0.068006, -0.137483, 0.370775, -0.498298, -0.129844, -0.134327, -0.112128, -0.181858, 0.118157, 0.301784, 0.430334, 0.141748, 0.112476, 0.113097, 0.116272, 0.135773, 0.125309, 0.155391]"
Cc1noc(NC(=O)c2sc(-c3cccs3)nc2C)n1,"[-0.41202, 0.417099, -0.325135, -0.099367, 0.551097, -0.453222, 0.585414, -0.479032, -0.253269, 0.047399, 0.178331, -0.05664, -0.106701, -0.112637, -0.161736, 0.092152, -0.382477, 0.308098, -0.399166, -0.569388, 0.149456, 0.148163, 0.150364, 0.338149, 0.133409, 0.135383, 0.157833, 0.138593, 0.140999, 0.138851]"
Cc1c(C)c(=O)n(Cc2cc(N)ccc2Cl)[nH]c1=O,"[-0.348715, 0.007757, 0.023611, -0.350681, 0.409913, -0.533294, -0.027155, -0.085273, 0.031945, -0.275918, 0.313783, -0.678891, -0.217065, -0.131674, 0.065699, -0.130511, -0.326639, 0.479928, -0.553161, 0.128195, 0.126935, 0.127935, 0.130751, 0.128315, 0.127302, 0.1185, 0.100434, 0.128003, 0.337394, 0.328533, 0.126214, 0.124146, 0.293686]"
Brc1cc2sc3c(c2s1)CNCC3,"[-0.059724, 0.005639, -0.188647, -0.007014, 0.010284, -0.001672, -0.015559, -0.071578, 0.060287, 0.000103, -0.435339, 0.021178, -0.167696, 0.155892, 0.053484, 0.080435, 0.257559, 0.071748, 0.040328, 0.09273, 0.097562]"
Brc1ccc(C2=C/C(=C/COC(=O)C)OC2=O)cc1,"[-0.134309, 0.120911, -0.137905, -0.10753, 0.078669, -0.081632, -0.170831, 0.209094, -0.198323, 0.092285, -0.302769, 0.68886, -0.560112, -0.50008, -0.27687, 0.557509, -0.484942, -0.106202, -0.133598, 0.128153, 0.115027, 0.15835, 0.139421, 0.089722, 0.089702, 0.152438, 0.15777, 0.164473, 0.124249, 0.12847]"
COC(=O)[C@H]1CC(CO)=CC(=C2NCCN2C)C1,"[-0.129489, -0.261581, 0.588496, -0.531623, -0.105978, -0.171331, 0.017788, 0.083679, -0.552924, -0.202785, -0.120138, 0.223728, -0.421132, 0.006199, -0.045972, -0.170651, -0.218139, -0.158394, 0.109054, 0.1016, 0.102481, 0.097204, 0.087899, 0.086448, 0.045116, 0.071031, 0.369152, 0.089895, 0.28298, 0.054471, 0.070549, 0.085214, 0.063939, 0.107007, 0.085598, 0.098049, 0.083126, 0.079435]"
O=C(OCC)C1=C(N)c2c(cccc2)C[C@H]1C(C)C,"[-0.577879, 0.557974, -0.284273, 0.122951, -0.364744, -0.300629, 0.289899, -0.620486, -0.035618, 0.103929, -0.156362, -0.086577, -0.109822, -0.118393, -0.203639, 0.000706, 0.093201, -0.358395, -0.364166, 0.060297, 0.059674, 0.11306, 0.11405, 0.112604, 0.320963, 0.329224, 0.11027, 0.104884, 0.103491, 0.101655, 0.091642, 0.093034, 0.057867, 0.043519, 0.098303, 0.101561, 0.094552, 0.099849, 0.101487, 0.100337]"
CNC(C)(C)COc1cccc(Br)c1,"[-0.168484, -0.450835, 0.30813, -0.407563, -0.413246, -0.012434, -0.218778, 0.284617, -0.22567, -0.05218, -0.192077, 0.146491, -0.141183, -0.294407, 0.070364, 0.09027, 0.093149, 0.246302, 0.119824, 0.116884, 0.112217, 0.116209, 0.115456, 0.110583, 0.071893, 0.070558, 0.132575, 0.112991, 0.123168, 0.135178]"
O=C(C1=C(O)CN(c2ccccc2)C1=O)N1CCOCC1,"[-0.575768, 0.537808, -0.361287, 0.345134, -0.424196, -0.144054, -0.181478, 0.208226, -0.216947, -0.082474, -0.133706, -0.079312, -0.193719, 0.499464, -0.509245, -0.169117, -0.068304, 0.047447, -0.30862, 0.047351, -0.060083, 0.414479, 0.124251, 0.121806, 0.110127, 0.106063, 0.102516, 0.105979, 0.123743, 0.072504, 0.091281, 0.056846, 0.079615, 0.054259, 0.072835, 0.104577, 0.081994]"
Cc1c(NCc2ccccc2)ccc2nc(N)nn12,"[-0.376588, 0.109332, 0.108575, -0.380557, -0.020423, 0.074972, -0.1531, -0.092246, -0.108383, -0.092051, -0.141674, -0.169423, -0.194088, 0.271786, -0.607107, 0.532078, -0.68204, -0.485832, 0.13268, 0.132709, 0.134445, 0.13472, 0.25009, 0.064135, 0.077655, 0.108669, 0.103447, 0.105602, 0.102918, 0.107857, 0.118044, 0.142554, 0.34841, 0.342834]"
CC1=CC(C)=NC(=O)C1c1cc(C(F)(F)F)no1,"[-0.394889, 0.232731, -0.305757, 0.446255, -0.427128, -0.517034, 0.579866, -0.496255, -0.233874, 0.247605, -0.276352, -0.00485, 0.768262, -0.234101, -0.241466, -0.243779, -0.185765, -0.04696, 0.13924, 0.137212, 0.134948, 0.140752, 0.155725, 0.150174, 0.13604, 0.155836, 0.183564]"
Cc1cc(CCN2CCC(C(O)c3cccs3)CC2)on1,"[-0.387363, 0.282045, -0.375537, 0.264319, -0.221876, -0.015994, -0.213589, -0.023746, -0.174153, -0.045539, 0.195907, -0.561044, -0.03435, -0.177758, -0.119257, -0.198624, 0.047679, -0.175788, -0.030507, -0.090548, -0.314197, 0.135538, 0.136043, 0.136245, 0.167299, 0.112009, 0.113138, 0.072062, 0.052801, 0.061213, 0.046778, 0.076939, 0.080543, 0.058429, 0.071526, 0.372973, 0.128803, 0.124445, 0.150951, 0.078605, 0.081937, 0.044247, 0.067395]"
COc1cc(C)cc(C)c1C(CC(=O)O)c1nccn1C,"[-0.130659, -0.194797, 0.216019, -0.322785, 0.189152, -0.369093, -0.267799, 0.142432, -0.371616, -0.120352, -0.016725, -0.314467, 0.705801, -0.568554, -0.554831, 0.226325, -0.445803, -0.053646, -0.155839, 0.040702, -0.221804, 0.108641, 0.095179, 0.099468, 0.119932, 0.117529, 0.118566, 0.116565, 0.111043, 0.121963, 0.118643, 0.118936, 0.09465, 0.134941, 0.110952, 0.416274, 0.112509, 0.128058, 0.123213, 0.108242, 0.113035]"
CN[C@@H]1C=C2CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)NC)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1,"[-0.177638, -0.426423, 0.171287, -0.247062, 0.054398, -0.16377, -0.148666, -0.035614, -0.043594, -0.15997, -0.145389, -0.083581, 0.184877, -0.388992, -0.426157, -0.179105, 0.128388, -0.373616, -0.179149, -0.150853, -0.046304, 0.12341, -0.380341, -0.168641, -0.172615, 0.095241, 0.093314, 0.063471, 0.235172, 0.018506, 0.094907, 0.077522, 0.076172, 0.072651, 0.070932, 0.056868, 0.052226, 0.068732, 0.069531, 0.067474, 0.068216, 0.054487, 0.01417, 0.107106, 0.113135, 0.11211, 0.233208, 0.091697, 0.090757, 0.064268, 0.108632, 0.104647, 0.109678, 0.065676, 0.069416, 0.070877, 0.070989, 0.050419, 0.108104, 0.110597, 0.104978, 0.074587, 0.071906, 0.079588, 0.073151]"
CCC(C#N)(CC)C(=O)Nc1ncc(Br)s1,"[-0.330108, -0.117404, -0.014295, 0.304471, -0.439245, -0.12169, -0.322445, 0.520282, -0.474104, -0.408292, 0.324632, -0.398666, -0.002122, -0.054983, -0.04321, 0.064005, 0.108073, 0.116062, 0.116816, 0.094475, 0.093126, 0.092341, 0.098132, 0.117834, 0.111569, 0.109577, 0.324123, 0.131044]"
O[C@H](CC=[N+]1CCN(Cc2ccccc2)CC1)C(F)(F)F,"[-0.521421, 0.076461, -0.234289, 0.184536, 0.112801, -0.075597, -0.059166, -0.194592, -0.067197, 0.073408, -0.154951, -0.085587, -0.103217, -0.093022, -0.141175, -0.062031, -0.085322, 0.706257, -0.237773, -0.241871, -0.234362, 0.414093, 0.093921, 0.154513, 0.128692, 0.137328, 0.124102, 0.11116, 0.102673, 0.069412, 0.087499, 0.064785, 0.106849, 0.104614, 0.108327, 0.107276, 0.10446, 0.070153, 0.111152, 0.119204, 0.117896]"
Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN[C@@H]1N2,"[-0.367664, 0.06021, -0.154532, -0.126737, -0.091607, -0.201592, 0.188359, -0.451238, 0.727482, -0.557338, -0.337389, 0.229021, -0.193927, -0.189921, 0.180266, -0.028436, -0.229375, 0.113702, -0.378809, -0.204994, 0.021218, -0.480888, 0.241285, -0.462386, 0.128592, 0.116678, 0.118024, 0.106674, 0.10271, 0.106056, 0.128232, 0.311004, 0.133061, 0.12115, 0.131696, 0.107229, 0.112996, 0.113194, 0.082205, 0.086905, 0.05245, 0.070829, 0.248761, 0.040486, 0.276359]"
Nc1ncnc2oc(-c3ccoc3)c(-c3ccco3)c12,"[-0.642155, 0.470193, -0.501965, 0.277188, -0.487097, 0.39287, -0.188564, 0.182611, -0.057094, -0.233388, 0.02729, -0.118344, 0.012192, -0.11349, 0.201864, -0.229385, -0.19386, 0.015377, -0.156639, -0.231236, 0.326081, 0.349369, 0.081326, 0.159818, 0.122871, 0.11393, 0.149638, 0.147039, 0.123562]"
COc1ccc(C2=C(c3ccccc3)C(O)=NS2(=O)=O)cc1,"[-0.1327, -0.207366, 0.274849, -0.20958, -0.101833, 0.048112, -0.126998, -0.076099, 0.080312, -0.123097, -0.087946, -0.094992, -0.093922, -0.130922, 0.511857, -0.440481, -0.626955, 1.169388, -0.546839, -0.544472, -0.078135, -0.238625, 0.098145, 0.0997, 0.112169, 0.134437, 0.11962, 0.110262, 0.105885, 0.10635, 0.107831, 0.112762, 0.431003, 0.111287, 0.126993]"
CCC(CC)O[C@@H]1C=C(C(=O)NOC)C[C@@H](N)[C@H]1NC(C)=O,"[-0.315811, -0.134763, 0.201433, -0.15874, -0.315087, -0.295204, 0.130194, -0.144092, -0.034474, 0.48811, -0.534573, -0.303183, -0.122946, -0.155714, -0.209322, 0.175519, -0.705013, 0.055816, -0.445467, 0.634884, -0.475127, -0.619563, 0.097152, 0.098088, 0.093209, 0.07163, 0.070903, 0.026725, 0.064308, 0.081767, 0.093241, 0.10205, 0.100938, 0.049682, 0.118299, 0.293206, 0.100914, 0.112869, 0.091202, 0.104912, 0.093907, 0.042617, 0.287064, 0.286117, 0.064552, 0.291865, 0.150259, 0.141723, 0.153925]"
O=C(O)C1(Cc2cc(Br)ccc2F)CCCOC1,"[-0.507942, 0.630237, -0.539851, -0.030943, -0.198975, 0.015281, -0.15411, 0.098262, -0.140371, -0.118108, -0.211008, 0.23796, -0.152486, -0.160509, -0.164655, 0.062787, -0.258858, 0.012656, 0.394138, 0.100322, 0.10534, 0.125097, 0.126367, 0.142763, 0.074396, 0.098439, 0.092399, 0.071553, 0.070745, 0.043576, 0.048406, 0.08709]"
CN(c1ccccc1)C(CN1CCNCC1)C(=O)O,"[-0.226824, -0.176551, 0.181306, -0.18401, -0.086169, -0.127634, -0.077912, -0.187467, -0.046457, -0.075422, -0.212415, -0.053009, -0.012654, -0.435045, -0.013388, -0.054416, 0.637443, -0.551839, -0.520043, 0.104977, 0.102552, 0.093617, 0.118212, 0.101709, 0.101982, 0.100308, 0.104235, 0.093571, 0.076252, 0.056687, 0.078088, 0.068433, 0.069115, 0.040583, 0.243292, 0.066594, 0.043304, 0.065479, 0.074177, 0.41934]"
COc1ccc(Cl)c(Nc2ccccc2CC(=O)O)c1Cl,"[-0.127304, -0.210757, 0.211501, -0.246137, -0.120587, 0.025054, -0.098977, 0.139398, -0.382685, 0.170105, -0.190061, -0.091134, -0.116049, -0.138717, 0.038237, -0.317521, 0.709613, -0.59656, -0.55455, -0.067303, -0.094836, 0.101766, 0.11563, 0.10535, 0.135274, 0.129699, 0.294514, 0.126295, 0.109783, 0.10988, 0.112352, 0.129059, 0.152795, 0.436872]"
C=CCn1c(C=Cc2ccccc2)c(C(=O)O)sc1=O,"[-0.314485, -0.051964, -0.018183, -0.120071, 0.208363, -0.166772, -0.085305, 0.092971, -0.140699, -0.096446, -0.098749, -0.094281, -0.13519, -0.297706, 0.671696, -0.517245, -0.537028, -0.016309, 0.431508, -0.478548, 0.135329, 0.136956, 0.10854, 0.10574, 0.100814, 0.128279, 0.103323, 0.102922, 0.107042, 0.105473, 0.108133, 0.113036, 0.408857]"
O=C1c2ccccc2CCC1C(O)c1ccccn1,"[-0.462718, 0.436296, -0.101596, -0.082711, -0.113172, -0.065604, -0.163361, 0.105564, -0.165652, -0.146491, -0.153968, 0.167825, -0.555291, 0.184251, -0.182995, -0.029062, -0.160722, 0.101867, -0.371522, 0.110355, 0.1076, 0.103415, 0.111031, 0.093668, 0.092264, 0.084649, 0.085114, 0.102728, 0.067926, 0.359571, 0.124338, 0.11144, 0.117761, 0.087205]"
CN(Cn1nccc1-c1ccncc1)C(C1CC1)C1CC1,"[-0.230169, -0.213845, 0.033552, 0.110845, -0.326587, -0.002455, -0.281353, 0.071587, 0.093448, -0.192627, 0.101757, -0.352052, 0.098589, -0.174685, 0.086841, -0.045579, -0.237372, -0.243866, -0.049835, -0.243752, -0.231528, 0.075517, 0.092861, 0.11271, 0.090811, 0.056746, 0.121413, 0.148878, 0.129038, 0.088474, 0.087642, 0.125308, 0.045335, 0.086338, 0.109692, 0.109163, 0.109437, 0.107273, 0.089857, 0.109981, 0.109701, 0.112723, 0.110189]"
c1ccc2oc(NC3CCNC4(CCC4)C3)nc2c1,"[-0.116432, -0.116973, -0.195611, 0.165235, -0.249976, 0.543684, -0.452695, 0.190188, -0.228981, 0.027691, -0.484607, 0.281243, -0.221821, -0.122389, -0.219144, -0.268985, -0.562996, 0.1485, -0.167275, 0.103387, 0.105899, 0.132366, 0.316732, 0.056712, 0.081563, 0.088956, 0.059519, 0.066266, 0.24786, 0.08747, 0.087409, 0.072672, 0.070163, 0.077135, 0.082493, 0.10111, 0.090608, 0.123022]"
CCC(CC)(C(=O)O)N1C(=O)COc2ccc(N)nc21,"[-0.327854, -0.128415, 0.123452, -0.138954, -0.327286, 0.6258, -0.530209, -0.545216, -0.227385, 0.485493, -0.494066, -0.067276, -0.229646, 0.075996, -0.122686, -0.283082, 0.43584, -0.681465, -0.445474, 0.251378, 0.097031, 0.110611, 0.103688, 0.085074, 0.08244, 0.095011, 0.083771, 0.109364, 0.104359, 0.10973, 0.421795, 0.098265, 0.123089, 0.134985, 0.132027, 0.333263, 0.326553]"
COc1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1,"[-0.133652, -0.213805, 0.259521, -0.228371, -0.145256, 0.179896, -0.455552, 0.55067, -0.537087, -0.167496, 0.177056, -0.176577, -0.174112, 0.184661, -0.331493, -0.178818, 0.687767, -0.59568, -0.554486, -0.152818, -0.200583, 0.112062, 0.096491, 0.097886, 0.123142, 0.128428, 0.326528, 0.097913, 0.075389, 0.130692, 0.135606, 0.085754, 0.11101, 0.428256, 0.126293, 0.130765]"
C[C@H]1C(=NO)[C@H](C)[C@H](c2ccco2)N[C@H]1c1ccco1,"[-0.346756, -0.038036, 0.170924, -0.235026, -0.387924, -0.021578, -0.347616, 0.07213, 0.173205, -0.265196, -0.208788, 0.00672, -0.14412, -0.460786, 0.065926, 0.173313, -0.255826, -0.204085, 0.009036, -0.150451, 0.110485, 0.108046, 0.11011, 0.074258, 0.379618, 0.082286, 0.112811, 0.113257, 0.113303, 0.052256, 0.149334, 0.139854, 0.11706, 0.252651, 0.064467, 0.153891, 0.142405, 0.118843]"
O=C1N(C(=O)C2CCCCC2)CC2N(C1=O)CCc1c2cccc1,"[-0.440971, 0.426145, -0.229823, 0.518545, -0.464358, -0.10278, -0.138797, -0.115243, -0.127466, -0.122774, -0.137042, -0.095782, 0.081505, -0.168222, 0.373979, -0.499662, -0.017244, -0.193058, 0.072769, 0.000996, -0.136278, -0.105478, -0.090478, -0.151682, 0.080681, 0.075664, 0.082592, 0.071338, 0.066549, 0.063708, 0.065402, 0.071135, 0.070035, 0.072586, 0.078072, 0.092355, 0.093697, 0.071026, 0.076331, 0.09507, 0.108252, 0.101849, 0.102728, 0.108703, 0.106572, 0.108854]"
N#CCc1c(Cc2ccc(F)cc2)nc2ccc(N)cn12,"[-0.471358, 0.326779, -0.186628, -0.014082, 0.154346, -0.213029, 0.0874, -0.130103, -0.230042, 0.292947, -0.172056, -0.230676, -0.103379, -0.513163, 0.262947, -0.165762, -0.189285, 0.254695, -0.666299, -0.179069, 0.031771, 0.142391, 0.140289, 0.100376, 0.117217, 0.10842, 0.139013, 0.142047, 0.113277, 0.143242, 0.129137, 0.331578, 0.32493, 0.122128]"
O=c1[nH]c(=O)n(-c2ccccc2)n1Cc1ccccc1,"[-0.524873, 0.625196, -0.50097, 0.631473, -0.537287, -0.175639, 0.168118, -0.182221, -0.078214, -0.1123, -0.080343, -0.170483, -0.148306, -0.072268, 0.085822, -0.143619, -0.093007, -0.101271, -0.089833, -0.13891, 0.372283, 0.111443, 0.109467, 0.105214, 0.110678, 0.125393, 0.087983, 0.100561, 0.101576, 0.104351, 0.101231, 0.101725, 0.107032]"
COc1cccc(C2Nn3c(nnc3-c3ccccc3)S2)c1O,"[-0.127074, -0.215281, 0.131708, -0.216685, -0.097312, -0.144813, -0.073494, 0.119005, -0.282588, 0.022272, 0.16807, -0.291624, -0.298506, 0.187471, 0.02329, -0.127667, -0.089763, -0.090334, -0.091073, -0.110374, -0.070478, 0.171825, -0.46477, 0.099159, 0.101909, 0.111332, 0.123578, 0.109087, 0.108721, 0.105823, 0.266711, 0.106765, 0.108102, 0.104115, 0.111105, 0.114599, 0.397189]"
O=c1n(C(=O)c2ccccc2)c(N)nc2c1cccc2C,"[-0.492426, 0.518075, -0.32336, 0.552324, -0.465966, -0.034703, -0.101626, -0.087462, -0.088768, -0.086767, -0.101367, 0.575989, -0.670022, -0.540699, 0.199661, -0.166819, -0.087365, -0.121826, -0.129108, 0.081339, -0.363034, 0.109295, 0.108989, 0.107213, 0.107336, 0.115872, 0.342328, 0.356213, 0.113151, 0.109346, 0.111062, 0.117444, 0.11743, 0.118249]"
O=C1OC(C2CCCCC2)=N/C1=C\c1ccc(OC(=O)C)cc1,"[-0.47437, 0.542401, -0.308585, 0.424408, -0.064651, -0.144081, -0.120761, -0.122831, -0.117614, -0.142768, -0.458035, 0.046295, -0.114366, 0.082907, -0.102888, -0.20128, 0.27293, -0.314447, 0.693776, -0.533661, -0.509755, -0.204232, -0.078143, 0.090892, 0.080641, 0.082677, 0.070454, 0.066813, 0.065547, 0.068125, 0.071038, 0.071067, 0.078994, 0.07792, 0.12113, 0.119415, 0.139131, 0.163752, 0.164243, 0.167777, 0.142443, 0.107693]"
Clc1ccc(C2OC(=O)C(O)=C2C(=O)C)cc1,"[-0.134091, 0.159976, -0.149657, -0.096874, 0.022051, 0.14115, -0.278149, 0.501168, -0.484531, 0.180834, -0.394978, -0.233704, 0.540641, -0.473989, -0.469393, -0.109629, -0.152875, 0.135834, 0.112485, 0.085492, 0.413882, 0.149338, 0.146921, 0.139638, 0.117774, 0.130687]"
CCC1(c2ccccc2)C(=O)NC(=O)N(CN2CCOCC2)C1=O,"[-0.328075, -0.092913, -0.139964, 0.074266, -0.138305, -0.091353, -0.100811, -0.093629, -0.12254, 0.564335, -0.500484, -0.495618, 0.662968, -0.552693, -0.293207, 0.079478, -0.201621, -0.076459, 0.043404, -0.311698, 0.050644, -0.072417, 0.504683, -0.477556, 0.106371, 0.111432, 0.112922, 0.08609, 0.094912, 0.107303, 0.106452, 0.104758, 0.105992, 0.105673, 0.351231, 0.088195, 0.092366, 0.064079, 0.09345, 0.067725, 0.047729, 0.074609, 0.04855, 0.061372, 0.078355]"
Cc1nn(C)c(Oc2cccc(C(F)(F)F)c2)c1C#N,"[-0.385888, 0.251554, -0.376119, 0.125695, -0.236367, 0.257147, -0.215491, 0.266781, -0.196305, -0.044171, -0.10869, -0.100637, 0.76792, -0.245657, -0.257331, -0.253992, -0.191635, -0.248905, 0.319943, -0.463451, 0.142106, 0.136838, 0.137754, 0.124655, 0.132072, 0.137814, 0.134295, 0.122005, 0.120066, 0.147993]"
O=C(OCc1ccccc1)N1CC(CO)C(F)(F)C1,"[-0.590639, 0.652024, -0.302006, 0.036587, 0.068384, -0.153822, -0.093615, -0.106158, -0.092474, -0.140049, -0.213199, -0.033523, -0.199, 0.110285, -0.554239, 0.536146, -0.236436, -0.248856, -0.180226, 0.083043, 0.084028, 0.109847, 0.104972, 0.103911, 0.102772, 0.111642, 0.101469, 0.08026, 0.113435, 0.050879, 0.077976, 0.377377, 0.125815, 0.113389]"
C=CCN(CC=C)c1ncc(S(=O)(=O)c2ccccc2)c(N)n1,"[-0.347067, -0.050467, -0.027846, -0.146035, -0.028023, -0.045921, -0.336784, 0.486707, -0.460029, 0.183341, -0.382663, 1.070604, -0.591998, -0.591174, -0.105139, -0.083192, -0.087172, -0.073682, -0.084231, -0.090631, 0.510761, -0.63197, -0.551316, 0.136754, 0.140461, 0.0946, 0.091916, 0.086492, 0.088495, 0.086977, 0.09837, 0.135726, 0.137109, 0.098878, 0.123209, 0.114528, 0.110774, 0.114294, 0.118974, 0.340985, 0.345389]"
FC1(C)C(O)OC2OC3(C)OOC24C1CCC(C)C4CC3,"[-0.211438, 0.256803, -0.440432, 0.331884, -0.597282, -0.366151, 0.303555, -0.364622, 0.474911, -0.449408, -0.197462, -0.163639, 0.119787, -0.129401, -0.1361, -0.164008, 0.053445, -0.36094, -0.081558, -0.142282, -0.264502, 0.13106, 0.130752, 0.133497, 0.052497, 0.35823, 0.052643, 0.143316, 0.148725, 0.141229, 0.100529, 0.081869, 0.084036, 0.066247, 0.082022, 0.046517, 0.103401, 0.105453, 0.105864, 0.080224, 0.086267, 0.077098, 0.109726, 0.107637]"
CCN(C(=O)Nc1cc(C)no1)C1CCN(c2ccccc2)C1=O,"[-0.363203, 0.025479, -0.237662, 0.621813, -0.566276, -0.465304, 0.404527, -0.451143, 0.288578, -0.380009, -0.326921, -0.080663, 0.025334, -0.196501, -0.012332, -0.176913, 0.194199, -0.182012, -0.081365, -0.118837, -0.085026, -0.197069, 0.453563, -0.525938, 0.11448, 0.118261, 0.111866, 0.089767, 0.069128, 0.332117, 0.173675, 0.134668, 0.134673, 0.133672, 0.103172, 0.105666, 0.095714, 0.077232, 0.07968, 0.126945, 0.107333, 0.104634, 0.107348, 0.113653]"
COc1ccccc1C=CCN[C@H](C)[C@H](C)n1cccn1,"[-0.137608, -0.198181, 0.210706, -0.246546, -0.078221, -0.141667, -0.119553, 0.002317, -0.141597, -0.106969, 0.018089, -0.451877, 0.153146, -0.391455, 0.066572, -0.3857, 0.149852, -0.077046, -0.256501, -0.026448, -0.324737, 0.096631, 0.110221, 0.097051, 0.118831, 0.105014, 0.103151, 0.106876, 0.099289, 0.092707, 0.065545, 0.063079, 0.24346, 0.057763, 0.10712, 0.108595, 0.11402, 0.05984, 0.118658, 0.120356, 0.113072, 0.12365, 0.14216, 0.116335]"
Cc1onc(C2C(N)CCCN2Cc2ccccc2)c1C,"[-0.400084, 0.235453, -0.090012, -0.294082, 0.102224, 0.002805, 0.171231, -0.720149, -0.163095, -0.140802, -0.032785, -0.187983, -0.078557, 0.086941, -0.135398, -0.098808, -0.11472, -0.095416, -0.160075, -0.076767, -0.327672, 0.138251, 0.148162, 0.136557, 0.060675, 0.0446, 0.284596, 0.288091, 0.080328, 0.078718, 0.0724, 0.073095, 0.034255, 0.070297, 0.053348, 0.088279, 0.104617, 0.102278, 0.101134, 0.099623, 0.104413, 0.122506, 0.116884, 0.114645]"
O=C1NC(=O)C(c2ccccc2)(c2ccccc2)C(=O)N1,"[-0.565404, 0.716236, -0.504477, 0.561255, -0.489032, -0.167367, 0.069299, -0.120797, -0.088322, -0.099208, -0.090466, -0.143061, 0.069111, -0.118547, -0.089942, -0.097859, -0.088939, -0.142711, 0.56371, -0.48957, -0.504026, 0.365535, 0.110417, 0.109215, 0.10617, 0.107848, 0.112586, 0.109803, 0.109674, 0.105951, 0.107266, 0.109615, 0.366037]"
CC(C)(Br)C1NCCc2cccc(O)c21,"[-0.403776, 0.277319, -0.395992, -0.275326, 0.076243, -0.429242, 0.020207, -0.195505, 0.102534, -0.207621, -0.064469, -0.273416, 0.28161, -0.485011, -0.123855, 0.119498, 0.124504, 0.121516, 0.121554, 0.128087, 0.120978, 0.073223, 0.246404, 0.070385, 0.054257, 0.087447, 0.091017, 0.106449, 0.101648, 0.123992, 0.405342]"
Cc1ccc2nc(C(=O)n3nc(-c4cccs4)c(C)c3N)[nH]c2c1,"[-0.37409, 0.174662, -0.178477, -0.137436, 0.12967, -0.396927, 0.206229, 0.437821, -0.500419, -0.012588, -0.345481, 0.131276, -0.016916, -0.154002, -0.12181, -0.189379, 0.091661, -0.12512, -0.314112, 0.294046, -0.651176, -0.328718, 0.167478, -0.266005, 0.119778, 0.117842, 0.119889, 0.112812, 0.125267, 0.125231, 0.122853, 0.152181, 0.113201, 0.115173, 0.114511, 0.339274, 0.331625, 0.33973, 0.130448]"
Ic1nnn([C@H]2CN3CC[C@H]2C3)n1,"[0.021638, 0.204424, -0.274978, -0.09395, 0.238855, 0.031471, -0.090418, -0.238466, -0.040018, -0.184193, -0.048044, -0.081063, -0.322984, 0.090499, 0.095537, 0.09687, 0.073382, 0.078424, 0.082879, 0.090251, 0.085479, 0.083771, 0.100635]"
OC1CCCCC1NCc1cc2ccccc2nc1Cl,"[-0.56792, 0.210577, -0.202515, -0.122241, -0.12088, -0.182681, 0.071517, -0.444361, -0.01915, -0.003503, -0.132579, 0.025135, -0.135943, -0.100458, -0.080945, -0.163692, 0.213526, -0.412057, 0.267674, -0.106347, 0.363191, 0.043793, 0.080211, 0.077699, 0.070778, 0.071124, 0.071924, 0.058233, 0.076466, 0.076526, 0.048715, 0.248871, 0.068618, 0.07779, 0.123778, 0.111512, 0.108402, 0.106861, 0.122352]"
CCOC(=O)c1c(C)nn(C2CC2)c1C(F)(F)F,"[-0.364666, 0.120622, -0.276011, 0.589849, -0.540238, -0.2301, 0.255481, -0.386127, -0.348237, 0.174698, 0.049063, -0.233859, -0.247052, -0.100138, 0.765614, -0.247288, -0.249907, -0.229566, 0.117211, 0.113733, 0.115908, 0.068527, 0.067764, 0.133499, 0.132254, 0.132863, 0.094854, 0.130005, 0.129363, 0.132814, 0.12907]"
ClCC(O)Cn1c([N+]([O-])=O)nc([N+]([O-])=O)c1,"[-0.172297, -0.117894, 0.222781, -0.562536, -0.107053, 0.042593, 0.223875, 0.547577, -0.373822, -0.33215, -0.373966, 0.125366, 0.579606, -0.356037, -0.395038, -0.050104, 0.122317, 0.128064, 0.050972, 0.390996, 0.118033, 0.121805, 0.166912]"
O=C(O)C1(C2C=CC=CC2)CC2=CC(F)C=CC2C1,"[-0.549313, 0.641133, -0.553192, -0.00569, 0.002031, -0.135987, -0.099969, -0.132841, -0.08578, -0.141258, -0.220236, 0.113719, -0.284778, 0.274417, -0.237407, -0.214052, -0.100467, 0.01564, -0.191849, 0.426748, 0.065863, 0.094047, 0.101427, 0.101629, 0.09422, 0.08279, 0.084351, 0.100284, 0.108941, 0.122473, 0.036843, 0.111274, 0.103857, 0.09025, 0.090192, 0.090691]"
S=C(NC(=N[C@H]1c2ncc(C)cc2CCC1)NC)N,"[-0.606962, 0.518523, -0.453911, 0.506132, -0.525583, 0.128341, 0.143292, -0.350796, 0.005557, 0.112845, -0.370761, -0.172027, 0.037432, -0.159766, -0.121209, -0.169084, -0.39067, -0.15687, -0.645348, 0.317693, 0.04411, 0.085505, 0.12018, 0.119251, 0.117802, 0.114088, 0.085957, 0.083355, 0.073121, 0.073954, 0.079503, 0.083916, 0.283385, 0.100992, 0.102351, 0.082347, 0.358901, 0.344455]"
CSc1nc2ccccc2c(=O)n1OC(C)C,"[-0.340032, -0.022906, 0.258775, -0.445867, 0.236352, -0.171659, -0.061138, -0.114467, -0.076374, -0.139258, 0.457143, -0.508597, -0.020018, -0.185058, 0.26293, -0.413757, -0.394699, 0.1396, 0.139945, 0.159242, 0.125248, 0.109651, 0.111083, 0.115905, 0.050467, 0.114198, 0.111697, 0.133158, 0.121806, 0.123588, 0.12304]"
CCc1cccc2c1=NCC=2c1csc(NC)n1,"[-0.323769, -0.110329, 0.04223, -0.140019, -0.096098, -0.133453, -0.025751, 0.178849, -0.421545, -0.056876, 0.012024, 0.192283, -0.283788, 0.02038, 0.317315, -0.329518, -0.169376, -0.479887, 0.098991, 0.099797, 0.105425, 0.08443, 0.084904, 0.109385, 0.10653, 0.101158, 0.122554, 0.122602, 0.16014, 0.302139, 0.091309, 0.101211, 0.116754]"
CC(=O)c1nc(C)c(Cc2ncc(C)s2)s1,"[-0.480067, 0.536674, -0.449102, 0.058168, -0.376212, 0.21783, -0.376363, -0.067707, -0.194762, 0.200766, -0.370767, -0.057536, 0.071592, -0.358995, -0.028956, 0.042012, 0.150868, 0.156184, 0.167932, 0.125142, 0.137423, 0.124237, 0.126393, 0.134179, 0.119623, 0.127199, 0.135983, 0.128266]"
COc1cc2oc(=O)cc(C)c2c(OC)c1OC(C)=O,"[-0.130038, -0.17379, 0.222021, -0.376449, 0.30109, -0.255288, 0.60949, -0.553215, -0.388551, 0.255823, -0.381795, -0.213462, 0.176393, -0.147702, -0.127697, -0.005105, -0.280247, 0.68206, -0.500524, -0.527639, 0.105447, 0.114507, 0.107796, 0.15199, 0.155181, 0.117739, 0.132927, 0.134389, 0.098626, 0.102114, 0.10521, 0.163368, 0.169485, 0.155846]"
C=CCn1c(SCc2ccccc2)nccc1=O,"[-0.297439, -0.067031, -0.019047, -0.150344, 0.302906, -0.074571, -0.173931, 0.107127, -0.145333, -0.093004, -0.099619, -0.089614, -0.148562, -0.432697, 0.15233, -0.343176, 0.523987, -0.558833, 0.134589, 0.140279, 0.092917, 0.113759, 0.088265, 0.119548, 0.117801, 0.111515, 0.106695, 0.106052, 0.104012, 0.113828, 0.104053, 0.153538]"
COc1cc2c(cc1OC)CC1(C2)c2ccccc2CN1C,"[-0.128058, -0.218386, 0.135492, -0.2523, 0.05706, 0.065001, -0.281341, 0.13591, -0.184972, -0.131811, -0.228924, 0.205262, -0.231884, -0.018237, -0.127315, -0.112305, -0.109278, -0.151771, 0.045891, -0.068248, -0.215673, -0.222539, 0.084716, 0.090885, 0.093072, 0.131965, 0.124469, 0.107696, 0.096366, 0.095135, 0.092621, 0.099767, 0.090811, 0.093739, 0.102329, 0.102461, 0.100799, 0.110337, 0.083027, 0.068244, 0.093875, 0.077415, 0.098698]"
COc1ccc(-c2cccc(-c3ccn(CC(C)O)n3)c2)cc1OC,"[-0.129629, -0.199476, 0.15101, -0.226358, -0.150054, 0.057839, 0.075157, -0.152282, -0.088637, -0.13843, 0.056144, 0.137195, -0.283592, -0.0864, 0.180475, -0.145076, 0.286412, -0.396591, -0.575965, -0.360273, -0.180718, -0.272452, 0.159938, -0.19656, -0.133551, 0.109154, 0.095462, 0.096028, 0.116876, 0.106724, 0.106899, 0.103886, 0.104182, 0.142888, 0.130192, 0.095382, 0.106859, 0.030241, 0.119286, 0.12089, 0.113721, 0.382697, 0.107965, 0.115716, 0.110651, 0.098925, 0.09725]"
o1nc(-[n+]2c(C=NO)cccc2)cc1-[n+]1c(C=NO)cccc1,"[-0.021205, -0.179758, 0.246077, 0.037491, 0.213461, -0.071817, -0.050763, -0.319903, -0.131599, 0.05238, -0.098445, 0.08277, -0.322853, 0.283644, 0.015862, 0.222487, -0.073688, -0.046048, -0.310145, -0.130382, 0.056231, -0.102995, 0.085465, 0.133806, 0.408236, 0.159984, 0.156454, 0.166856, 0.149507, 0.220357, 0.131953, 0.407817, 0.159856, 0.15698, 0.166481, 0.145445]"
CCC(C)Oc1ccccc1-c1cnn(C)c(=O)c1C#N,"[-0.314856, -0.159752, 0.25995, -0.411298, -0.288072, 0.252097, -0.225846, -0.056599, -0.129209, -0.097601, -0.076108, 0.107628, -0.032824, -0.196259, 0.118722, -0.251971, 0.422528, -0.530588, -0.131031, 0.305201, -0.42639, 0.100897, 0.10267, 0.107237, 0.087841, 0.078821, 0.046234, 0.129854, 0.123391, 0.117598, 0.120208, 0.111261, 0.110745, 0.113604, 0.119943, 0.128203, 0.135284, 0.128484]"
O=c1[nH]c2ccccc2nc1NCc1ccccc1Cl,"[-0.546916, 0.451481, -0.360737, 0.150632, -0.200495, -0.095596, -0.114064, -0.158866, 0.146775, -0.430842, 0.246976, -0.355396, -0.002682, 0.012413, -0.135191, -0.097887, -0.07922, -0.158114, 0.101776, -0.092594, 0.340192, 0.12402, 0.106575, 0.107055, 0.121331, 0.283912, 0.084318, 0.094531, 0.113569, 0.107832, 0.109832, 0.125379]"
CC1(C)C(=O)[C@@]2(C(=O)Nc3ccccc3-n3cccc3)CC[C@@H]1C2,"[-0.371329, 0.100925, -0.37481, 0.412304, -0.432306, -0.091585, 0.542409, -0.536977, -0.417154, 0.177975, -0.174631, -0.089617, -0.105907, -0.157458, 0.073518, 0.010084, -0.094065, -0.205585, -0.196896, -0.094337, -0.152402, -0.157447, -0.032497, -0.210698, 0.11971, 0.117749, 0.11258, 0.112535, 0.119247, 0.118191, 0.278969, 0.131473, 0.109527, 0.108008, 0.119783, 0.117768, 0.129471, 0.12474, 0.117347, 0.103956, 0.08566, 0.085765, 0.079183, 0.078628, 0.108017, 0.100179]"
O=C(NCC1CCCO1)C1CCCC2(CNC2)O1,"[-0.564446, 0.498356, -0.388689, -0.052641, 0.186013, -0.190982, -0.156371, 0.072776, -0.333399, 0.087107, -0.18679, -0.109122, -0.226085, 0.273928, -0.102638, -0.433664, -0.075742, -0.331181, 0.282113, 0.076049, 0.090007, 0.037509, 0.083069, 0.093657, 0.070672, 0.080889, 0.042851, 0.046357, 0.061472, 0.094239, 0.089962, 0.078396, 0.07165, 0.095515, 0.089204, 0.072953, 0.083359, 0.24281, 0.07065, 0.080187]"
O=C(O)C1C=CC(S(=O)(=O)C(F)(F)F)=CC1,"[-0.574776, 0.676061, -0.55532, -0.108638, -0.077476, -0.142843, -0.119418, 0.89643, -0.506477, -0.528289, 0.56278, -0.196808, -0.209204, -0.214773, 0.036421, -0.141816, 0.445395, 0.126878, 0.119846, 0.129537, 0.133321, 0.125008, 0.124159]"
N#Cc1c(N)ccc(-c2nc3cc(C(=O)O)ccc3[nH]2)c1F,"[-0.446439, 0.299961, -0.215928, 0.339611, -0.610149, -0.245083, -0.016527, -0.170838, 0.353138, -0.477453, 0.144719, -0.142422, -0.092842, 0.6478, -0.574943, -0.548687, -0.096355, -0.188865, 0.165534, -0.359112, 0.276975, -0.125103, 0.349339, 0.338838, 0.138704, 0.120633, 0.132422, 0.422711, 0.114461, 0.130606, 0.335293]"
CNCc1nc2c(C)cc(C)c(Br)c2o1,"[-0.183848, -0.378875, -0.089822, 0.404075, -0.45146, 0.067363, 0.120781, -0.364241, -0.234426, 0.132941, -0.372593, -0.059696, -0.085745, 0.132714, -0.212216, 0.091879, 0.097326, 0.070553, 0.258353, 0.083511, 0.113155, 0.123699, 0.122322, 0.124052, 0.121583, 0.121401, 0.126983, 0.120228]"
Cc1nc(Cl)c2c(n1)OC(C)(C)C2c1ccccc1,"[-0.435122, 0.514002, -0.494867, 0.303719, -0.08819, -0.196266, 0.42965, -0.515969, -0.277073, 0.375427, -0.426348, -0.429799, -0.099788, 0.078955, -0.139043, -0.08775, -0.106825, -0.090357, -0.145915, 0.146131, 0.140354, 0.140359, 0.128298, 0.130337, 0.13384, 0.130781, 0.133269, 0.131238, 0.097078, 0.102802, 0.105959, 0.104482, 0.10214, 0.104491]"
Cc1ccsc1C(CN)N(C)c1cccc(C#N)c1,"[-0.355894, 0.104262, -0.180851, -0.187288, 0.067662, -0.104348, 0.064333, 0.016388, -0.673131, -0.223378, -0.219068, 0.176566, -0.136257, -0.070946, -0.114884, 0.056838, 0.28102, -0.452407, -0.182337, 0.110361, 0.110336, 0.12379, 0.12727, 0.149877, 0.047576, 0.070511, 0.068306, 0.273526, 0.279406, 0.111655, 0.082707, 0.103938, 0.1139, 0.111131, 0.120348, 0.12908]"
O=C(OCc1ccccc1)N1[C@H]([C@@H]2OC(=O)C=C2)c2c(cccc2)CC1,"[-0.593233, 0.664819, -0.295087, 0.033182, 0.070756, -0.153089, -0.091697, -0.109901, -0.094754, -0.141463, -0.268131, 0.04147, 0.144333, -0.312645, 0.607446, -0.522649, -0.259542, -0.081316, -0.007446, 0.080829, -0.153113, -0.094895, -0.101928, -0.137648, -0.191042, -0.016287, 0.084167, 0.083547, 0.109852, 0.102276, 0.104768, 0.105116, 0.11002, 0.0911, 0.090435, 0.172118, 0.15053, 0.109531, 0.10199, 0.104471, 0.101236, 0.091956, 0.103347, 0.083861, 0.082709]"
CC(C)(C)N(C(=O)O)C1CC(=O)N(c2ccccc2)C1,"[-0.423757, 0.378868, -0.420887, -0.408522, -0.311554, 0.729942, -0.620021, -0.583814, 0.141146, -0.327833, 0.520649, -0.544933, -0.169974, 0.192889, -0.197451, -0.084305, -0.118627, -0.078915, -0.18409, -0.088374, 0.121985, 0.127371, 0.114557, 0.128499, 0.113809, 0.117636, 0.113962, 0.116132, 0.134902, 0.426903, 0.092989, 0.136063, 0.131723, 0.111087, 0.106854, 0.101724, 0.106559, 0.12783, 0.080857, 0.08812]"
C[N+]1=C(C(=O)Nc2ccc(Cl)cc2Cl)CNC1,"[-0.289332, 0.133106, 0.151582, 0.482978, -0.471445, -0.372174, 0.167926, -0.150587, -0.154331, 0.165987, -0.113105, -0.216942, 0.07106, -0.083664, -0.102199, -0.433285, 0.050151, 0.156286, 0.170989, 0.16344, 0.303449, 0.143014, 0.161718, 0.186865, 0.170439, 0.141478, 0.326687, 0.142698, 0.09721]"
CN1CCC2(CC1)OC(=S)N(c1ccccc1)C2=O,"[-0.232452, -0.182206, -0.019006, -0.222496, 0.194746, -0.221814, -0.019498, -0.25212, 0.408589, -0.447051, -0.223518, 0.184393, -0.157347, -0.079753, -0.092253, -0.079368, -0.16245, 0.457262, -0.444359, 0.100024, 0.101246, 0.078516, 0.054239, 0.081931, 0.111711, 0.11141, 0.111036, 0.112568, 0.081466, 0.054092, 0.126373, 0.112723, 0.109856, 0.111539, 0.131968]"
O(c1ccc(C(O)(c2cncnc2)C(C)(C)C)cc1)C,"[-0.216994, 0.258914, -0.239556, -0.105345, -0.020284, 0.227166, -0.543863, -0.073402, 0.100787, -0.373312, 0.24839, -0.374888, 0.109603, 0.208863, -0.385766, -0.377999, -0.381673, -0.105491, -0.208897, -0.132275, 0.119652, 0.105578, 0.368839, 0.094845, 0.080843, 0.09765, 0.118033, 0.109641, 0.10501, 0.101874, 0.112958, 0.111867, 0.115679, 0.103363, 0.110858, 0.099445, 0.128667, 0.109504, 0.095643, 0.096072]"
Cc1ccc(S(=O)(=O)n2c(C3CC3)nc3ccccc23)cc1,"[-0.386877, 0.197619, -0.153009, -0.058007, -0.138763, 1.137973, -0.526294, -0.536873, -0.303392, 0.350169, -0.104582, -0.207727, -0.215419, -0.462456, 0.150983, -0.161457, -0.11363, -0.104221, -0.183025, 0.11683, -0.059975, -0.151062, 0.131083, 0.128221, 0.12476, 0.121652, 0.12297, 0.116139, 0.117487, 0.118422, 0.116095, 0.112926, 0.122913, 0.10293, 0.106307, 0.127093, 0.11746, 0.126738]"
COc1cccc(NC(=O)C2(C#N)Cc3ccccc3N3CCCC23)c1,"[-0.132776, -0.216445, 0.282833, -0.266414, -0.045132, -0.240326, 0.274007, -0.408174, 0.518176, -0.472984, -0.043498, 0.273546, -0.429652, -0.198993, 0.011397, -0.133993, -0.134979, -0.087699, -0.19101, 0.134713, -0.214641, -0.02051, -0.137641, -0.179943, 0.097284, -0.331055, 0.096723, 0.097275, 0.110812, 0.119857, 0.109958, 0.126795, 0.308059, 0.110109, 0.103176, 0.106121, 0.102484, 0.10564, 0.114036, 0.063673, 0.078235, 0.07579, 0.080699, 0.093301, 0.081895, 0.065205, 0.144067]"
CCN1CCC(N(C)C(=O)N2C(C)CCCC2C)CC1,"[-0.361531, 0.017364, -0.239818, -0.018338, -0.195815, 0.134929, -0.18616, -0.213263, 0.586588, -0.602112, -0.353212, 0.185485, -0.396448, -0.17678, -0.117299, -0.179818, 0.186889, -0.39319, -0.21349, -0.015299, 0.101366, 0.104653, 0.110516, 0.055031, 0.057252, 0.06113, 0.033265, 0.089383, 0.093492, 0.062584, 0.105484, 0.106226, 0.090375, 0.036562, 0.112433, 0.114874, 0.110324, 0.072857, 0.078414, 0.069425, 0.06919, 0.078636, 0.076557, 0.02888, 0.10909, 0.11484, 0.114359, 0.080218, 0.091941, 0.05151, 0.070457]"
COC(Cn1cnc2c([nH]c3cccc(Cl)c23)c1=O)OC,"[-0.126278, -0.297716, 0.321579, -0.130833, -0.095785, 0.180424, -0.403681, 0.145025, -0.028093, -0.28178, 0.20491, -0.20919, -0.061072, -0.203909, 0.149104, -0.114115, -0.133854, 0.433288, -0.556237, -0.28892, -0.132263, 0.107847, 0.087259, 0.084959, 0.035009, 0.115773, 0.116713, 0.106949, 0.32598, 0.128866, 0.112923, 0.131221, 0.079565, 0.108177, 0.088159]"
COC(=O)C(C)n1c(C2CCCN2)nc2c1NCCC2,"[-0.128272, -0.240838, 0.56542, -0.4985, 0.037029, -0.37107, -0.136055, 0.188257, 0.107345, -0.16348, -0.126321, 0.026223, -0.452626, -0.47974, 0.040187, 0.163161, -0.426205, 0.029561, -0.143164, -0.152341, 0.109229, 0.108177, 0.115666, 0.087691, 0.127491, 0.130419, 0.118888, 0.039389, 0.07504, 0.078828, 0.070017, 0.074614, 0.048273, 0.037279, 0.24772, 0.259328, 0.052201, 0.067867, 0.077685, 0.079599, 0.070923, 0.085104]"
O=C(O)Cn1c(=O)[nH]c(=O)c2c(C3CC3)noc12,"[-0.502329, 0.665173, -0.540078, -0.193216, -0.189012, 0.656721, -0.555927, -0.496734, 0.598318, -0.52653, -0.339499, 0.234161, -0.059318, -0.209751, -0.211427, -0.273218, -0.087033, 0.348255, 0.43068, 0.145514, 0.153322, 0.362959, 0.109954, 0.121751, 0.118711, 0.118182, 0.120369]"
CCOC(=O)c1cn(C)nc1S(=O)(=O)Nc1cccnc1,"[-0.366406, 0.121938, -0.280883, 0.603325, -0.521377, -0.136385, -0.095839, 0.252798, -0.258965, -0.284568, -0.060699, 1.161289, -0.529394, -0.547191, -0.534462, 0.218428, -0.155547, -0.12914, 0.047331, -0.296443, -0.01453, 0.104229, 0.114252, 0.117087, 0.072216, 0.06966, 0.158204, 0.130125, 0.144666, 0.133197, 0.334676, 0.126403, 0.121265, 0.085554, 0.095187]"
Cc1cc(F)ccc1S(=O)(=O)N1c2ccnn2C(C)CC1C,"[-0.389232, 0.216678, -0.289722, 0.341458, -0.155569, -0.230251, -0.023668, -0.21131, 1.136903, -0.547632, -0.544423, -0.369472, 0.243654, -0.361387, 0.002521, -0.347792, 0.04122, 0.166435, -0.385811, -0.239128, 0.195464, -0.400691, 0.12591, 0.13044, 0.141216, 0.155397, 0.155308, 0.126332, 0.154457, 0.117128, 0.052424, 0.12114, 0.122652, 0.117946, 0.114402, 0.099146, 0.049998, 0.122755, 0.1219, 0.123209]"
CCN1C(=O)CN(Cc2ccc(C)cc2)C(=O)C1c1cccs1,"[-0.356022, 0.03988, -0.187797, 0.49518, -0.563915, -0.16352, -0.153198, -0.062858, 0.05803, -0.147238, -0.163522, 0.157635, -0.374314, -0.147706, -0.127867, 0.458496, -0.531893, -0.010594, -0.030085, -0.160287, -0.105227, -0.186421, 0.082559, 0.10616, 0.109649, 0.117844, 0.070153, 0.089941, 0.124177, 0.085107, 0.097875, 0.090665, 0.105518, 0.105297, 0.11666, 0.115597, 0.11445, 0.107042, 0.107277, 0.112173, 0.131509, 0.123486, 0.150106]"
CCOC(=O)C(C)(c1cccnc1)N1CCNCC1,"[-0.367976, 0.118864, -0.262965, 0.533725, -0.522368, 0.097607, -0.399011, 0.005429, -0.07685, -0.144107, 0.084332, -0.341767, 0.046376, -0.221069, -0.050375, -0.004915, -0.441447, -0.000865, -0.063184, 0.116616, 0.117479, 0.116372, 0.067361, 0.067365, 0.12389, 0.121733, 0.131953, 0.105153, 0.11726, 0.082822, 0.095561, 0.085552, 0.048812, 0.040575, 0.069857, 0.253373, 0.041793, 0.071399, 0.085869, 0.049772]"
Cc1cccc(N(Cc2ccccc2)C(=O)CO)c1,"[-0.376349, 0.174445, -0.166444, -0.073189, -0.178358, 0.168277, -0.205171, -0.060057, 0.077868, -0.148541, -0.09688, -0.105589, -0.094452, -0.143864, 0.472937, -0.537721, -0.008891, -0.527393, -0.238205, 0.120726, 0.119968, 0.11848, 0.111542, 0.106389, 0.118222, 0.099344, 0.086852, 0.105344, 0.103859, 0.102166, 0.103655, 0.113841, 0.081654, 0.086982, 0.361528, 0.127025]"
C=CCn1c(=O)c2ccccc2n2nnc(C(=O)OCC)c12,"[-0.336841, -0.041195, -0.027374, -0.13247, 0.478232, -0.502571, -0.129548, -0.064485, -0.103431, -0.03709, -0.16712, 0.166661, 0.025349, -0.113079, -0.175445, -0.142566, 0.568474, -0.529833, -0.274227, 0.123021, -0.365811, 0.208679, 0.135668, 0.138337, 0.106418, 0.109814, 0.10531, 0.124794, 0.118309, 0.115526, 0.134677, 0.0683, 0.06409, 0.116584, 0.118318, 0.116526]"
CC(C(=O)N1CCCS1(=O)=O)N1CCCCCC1,"[-0.3674, 0.026958, 0.514821, -0.545221, -0.347827, -0.015199, -0.124882, -0.312067, 1.21934, -0.598547, -0.597607, -0.198797, -0.021225, -0.145924, -0.11556, -0.116395, -0.139838, -0.04434, 0.122613, 0.114518, 0.122913, 0.054744, 0.092498, 0.087907, 0.101566, 0.123854, 0.166377, 0.176608, 0.070402, 0.049007, 0.066866, 0.066739, 0.060484, 0.061201, 0.063959, 0.069753, 0.072058, 0.070794, 0.049407, 0.065444]"
CCC1(C(=O)O)CC2(CCN(C(=O)OC(C)(C)C)CC2)CN1,"[-0.321031, -0.14135, 0.127454, 0.612364, -0.560052, -0.533796, -0.248801, 0.144482, -0.202764, -0.00862, -0.256828, 0.666596, -0.600964, -0.356097, 0.453292, -0.422422, -0.436866, -0.436114, 4e-05, -0.204091, -0.025699, -0.452186, 0.097272, 0.104, 0.108378, 0.083287, 0.085517, 0.420247, 0.10216, 0.097736, 0.090951, 0.0857, 0.087966, 0.065106, 0.120096, 0.120542, 0.121714, 0.124272, 0.127774, 0.122468, 0.123153, 0.120859, 0.126645, 0.071564, 0.062101, 0.08242, 0.090777, 0.054056, 0.053112, 0.253579]"
COc1ccc(F)c(NC(N)=O)c1Br,"[-0.126466, -0.205193, 0.21212, -0.212744, -0.187605, 0.199717, -0.133274, 0.105421, -0.458436, 0.743445, -0.738513, -0.618035, -0.081462, -0.077739, 0.098808, 0.114149, 0.100096, 0.129282, 0.142484, 0.302058, 0.340441, 0.351446]"
N#CC(=N[O-])C(=O)Nc1ccc(-c2ccccc2)cc1,"[-0.520286, 0.291792, -0.173636, -0.027441, -0.411615, 0.507626, -0.553223, -0.422181, 0.264007, -0.196597, -0.130352, 0.02231, 0.071306, -0.14893, -0.097845, -0.119223, -0.0997, -0.146813, -0.131433, -0.207913, 0.263697, 0.127236, 0.104168, 0.10713, 0.100253, 0.099381, 0.100881, 0.104885, 0.102772, 0.119743]"
CCOC(=O)C1(CC)CCCN(C(=O)OC(C)(C)C)C1,"[-0.364334, 0.122841, -0.277895, 0.564995, -0.535476, -0.004172, -0.120435, -0.325003, -0.164264, -0.143335, -0.014885, -0.211474, 0.66283, -0.589212, -0.364479, 0.455479, -0.441539, -0.425201, -0.438238, -0.054217, 0.1151, 0.11683, 0.114799, 0.066571, 0.061657, 0.082442, 0.077846, 0.103418, 0.102634, 0.107007, 0.083908, 0.082295, 0.079676, 0.075017, 0.053247, 0.083671, 0.127409, 0.1262, 0.121129, 0.120563, 0.12178, 0.11986, 0.12668, 0.122901, 0.120059, 0.070926, 0.084388]"
Cc1ccc2ccccc2c1C(O)C(C)N1CCNCC1,"[-0.37262, 0.120977, -0.158334, -0.148561, 0.05789, -0.146218, -0.107374, -0.105808, -0.137705, 0.041418, -0.060181, 0.16721, -0.539332, 0.084974, -0.393169, -0.207857, -0.063619, -0.009964, -0.439533, -0.011815, -0.063286, 0.114892, 0.116166, 0.104128, 0.104577, 0.106323, 0.10403, 0.100019, 0.102326, 0.10304, 0.038252, 0.365334, 0.051203, 0.117464, 0.11461, 0.107241, 0.074999, 0.043085, 0.066808, 0.069123, 0.23742, 0.069569, 0.066196, 0.047957, 0.068148]"
CC(c1ccc(Cl)s1)C(C#N)N1CCOCC1,"[-0.361988, 0.013686, -0.000237, -0.155552, -0.181171, 0.052936, -0.06913, 0.030646, 0.038602, 0.25758, -0.441338, -0.194832, -0.07844, 0.046172, -0.294154, 0.046203, -0.084963, 0.11279, 0.117249, 0.121677, 0.086899, 0.134833, 0.14494, 0.094212, 0.084778, 0.064356, 0.050813, 0.079777, 0.078993, 0.051186, 0.088152, 0.065325]"
COCC1(c2nc(C3CCOCC3)nn2-c2ccccc2)CCC1,"[-0.134783, -0.231397, 0.01438, 0.062214, 0.245886, -0.510026, 0.30559, -0.027403, -0.194152, 0.063934, -0.304605, 0.063869, -0.196983, -0.38472, 0.047935, 0.147765, -0.152818, -0.077316, -0.093012, -0.079474, -0.152172, -0.18589, -0.129555, -0.179933, 0.078487, 0.079557, 0.097274, 0.054822, 0.055272, 0.077221, 0.088744, 0.089858, 0.042422, 0.06659, 0.041639, 0.066758, 0.089106, 0.086968, 0.129881, 0.108905, 0.108677, 0.110498, 0.129512, 0.092784, 0.076165, 0.066589, 0.078178, 0.075761, 0.091]"
COC(C)(C)CC(C)(NC1CCCCCC1)C(=O)O,"[-0.125315, -0.302738, 0.387739, -0.433031, -0.426648, -0.283536, 0.190773, -0.408367, -0.519341, 0.180888, -0.187229, -0.114243, -0.129817, -0.114838, -0.114765, -0.187035, 0.60957, -0.518935, -0.536851, 0.082093, 0.098296, 0.074558, 0.112043, 0.127055, 0.125407, 0.121757, 0.12266, 0.123081, 0.095869, 0.086829, 0.122001, 0.124059, 0.120345, 0.263676, 0.042589, 0.06997, 0.083847, 0.065502, 0.064556, 0.061371, 0.067458, 0.068516, 0.061162, 0.069529, 0.055016, 0.072114, 0.069847, 0.382512]"
COc1ccc(-c2coc(=Nc3ccccc3)n2-c2ccccc2)cc1,"[-0.134597, -0.212398, 0.270947, -0.239575, -0.094375, 0.011426, 0.065539, -0.083117, -0.196305, 0.501321, -0.557041, 0.266033, -0.207919, -0.089411, -0.13466, -0.092245, -0.193259, -0.176734, 0.195363, -0.168735, -0.084656, -0.108357, -0.084928, -0.168985, -0.097854, -0.207524, 0.112353, 0.097974, 0.097042, 0.123497, 0.110234, 0.146995, 0.115509, 0.100564, 0.096118, 0.100445, 0.114889, 0.123954, 0.109702, 0.104534, 0.108118, 0.114108, 0.113723, 0.132286]"
O=C1c2ccccc2CN1C(CO)c1ccccc1,"[-0.551473, 0.468864, -0.09102, -0.082229, -0.10543, -0.07651, -0.14746, 0.079543, -0.077374, -0.211918, 0.038295, 0.072785, -0.536802, 0.045527, -0.148642, -0.091939, -0.108895, -0.0942, -0.13204, 0.114388, 0.109025, 0.106787, 0.118745, 0.098038, 0.096191, 0.079034, 0.06943, 0.056482, 0.375669, 0.111683, 0.101803, 0.103717, 0.10419, 0.105735]"
CC1CC(N)c2cc(S(N)(=O)=O)sc2S1(=O)=O,"[-0.342988, -0.067181, -0.207561, 0.172133, -0.695336, 0.055107, -0.134135, -0.196942, 1.243942, -0.802148, -0.589576, -0.573723, 0.223124, -0.212954, 1.080314, -0.585386, -0.59376, 0.1345, 0.124028, 0.125885, 0.10804, 0.112911, 0.103649, 0.045869, 0.288077, 0.296216, 0.154841, 0.366438, 0.366617]"
C[C@@H]1CCCCN1Cc1ccccc1CN=C(N)N,"[-0.389651, 0.173235, -0.18723, -0.111975, -0.146138, -0.018559, -0.250827, -0.074252, 0.0207, -0.136657, -0.112962, -0.106743, -0.13862, 0.040463, 0.009186, -0.557805, 0.611678, -0.721783, -0.742272, 0.111222, 0.116131, 0.107993, 0.02861, 0.070459, 0.073544, 0.061195, 0.063857, 0.077192, 0.068815, 0.051876, 0.047479, 0.061726, 0.079563, 0.09457, 0.0989, 0.100509, 0.092326, 0.064763, 0.045384, 0.332451, 0.336163, 0.329679, 0.325803]"
COC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl,"[-0.124083, -0.249143, 0.573211, -0.484479, -0.137353, 0.208229, -0.158784, -0.104624, -0.109645, 1.204389, -0.531422, -0.560037, -0.553293, 0.325789, -0.075835, -0.284406, 0.229956, -0.380481, -0.1552, -0.045887, 0.10957, 0.116161, 0.111734, 0.176507, 0.141822, 0.332874, 0.139505, 0.138394, 0.14653]"
CC(C)(C(=O)O)C(C)(C)c1nc(CC(=O)O)cs1,"[-0.369626, 0.052514, -0.367429, 0.623453, -0.549327, -0.528788, 0.149081, -0.394368, -0.368752, 0.140224, -0.369293, 0.239773, -0.321646, 0.708268, -0.562484, -0.554611, -0.290296, 0.058813, 0.118391, 0.11227, 0.113868, 0.11829, 0.117182, 0.122121, 0.414627, 0.115708, 0.125774, 0.11826, 0.123267, 0.111122, 0.116719, 0.142448, 0.139377, 0.426798, 0.168274]"
c1ccc2c(c1)CCN1CCC(N3CCNCC3)C21,"[-0.104078, -0.109146, -0.127279, 0.004506, 0.070313, -0.16704, -0.199364, -0.027404, -0.245278, -0.018303, -0.212407, 0.091045, -0.201123, -0.059212, -0.003213, -0.44307, -0.000972, -0.050986, 0.044679, 0.096939, 0.097792, 0.093362, 0.10176, 0.085977, 0.090388, 0.059604, 0.068218, 0.065002, 0.045646, 0.08314, 0.088003, 0.051946, 0.048059, 0.073854, 0.063469, 0.040225, 0.246415, 0.064729, 0.039561, 0.06765, 0.044662, 0.041932]"
c1cncc(CNc2ncccc2C2=NCCCN2)c1,"[-0.147067, 0.085596, -0.345578, 0.035792, 0.037483, -0.008634, -0.382599, 0.367993, -0.423728, 0.11443, -0.21308, -0.057588, -0.16269, 0.368058, -0.46928, 0.036118, -0.185784, 0.040019, -0.427518, -0.086024, 0.118708, 0.083338, 0.091457, 0.079301, 0.07097, 0.252482, 0.080053, 0.115806, 0.106263, 0.064346, 0.060732, 0.085023, 0.088045, 0.054959, 0.067172, 0.286851, 0.118577]"
CC(C)N1CC2CN(S(C)(=O)=O)CC(C1)C2(O)C(F)(F)F,"[-0.387129, 0.207085, -0.387896, -0.218505, -0.043149, -0.074735, -0.039839, -0.323854, 1.219164, -0.529454, -0.596578, -0.590509, -0.04388, -0.075867, -0.044454, 0.125189, -0.561396, 0.703209, -0.241809, -0.240977, -0.239316, 0.106495, 0.116533, 0.116644, 0.021779, 0.106917, 0.118106, 0.116965, 0.053936, 0.080688, 0.0931, 0.071565, 0.086056, 0.179766, 0.184725, 0.192753, 0.091881, 0.071077, 0.094141, 0.080836, 0.056936, 0.343801]"
C=CCn1c(SCC(=O)C2=NC=CC2)nnc1C1=C(C)OCC1,"[-0.319585, -0.064763, -0.014629, -0.093259, 0.183876, -0.044787, -0.264975, 0.438058, -0.43346, 0.147921, -0.307988, 0.00297, -0.100449, -0.225548, -0.311211, -0.311568, 0.243147, -0.208935, 0.299693, -0.410302, -0.271412, 0.077882, -0.168049, 0.141688, 0.142041, 0.10461, 0.095826, 0.097478, 0.146051, 0.151136, 0.114954, 0.12569, 0.148751, 0.148729, 0.138238, 0.139004, 0.142432, 0.070315, 0.073398, 0.094024, 0.083007]"
CC(C)(C)c1cc2nnc3c(F)c(N)ccc3n2n1,"[-0.380246, 0.222664, -0.381424, -0.37883, 0.167657, -0.337027, 0.202101, -0.187228, -0.148525, -0.009134, 0.127628, -0.12323, 0.180097, -0.630341, -0.144925, -0.168564, 0.107461, 0.11552, -0.315649, 0.110671, 0.113066, 0.112499, 0.113022, 0.111125, 0.113002, 0.110609, 0.107881, 0.108666, 0.164744, 0.327225, 0.325612, 0.132703, 0.13117]"
CCCCN(C)C(=O)c1onc(S(=O)(=O)C2CC2)c1N,"[-0.329937, -0.068836, -0.153084, -0.024995, -0.130228, -0.220834, 0.434748, -0.561355, -0.071749, -0.006452, -0.161002, -0.102686, 1.084655, -0.565253, -0.579408, -0.199843, -0.181433, -0.191918, 0.220649, -0.595935, 0.100167, 0.098125, 0.096584, 0.067412, 0.061779, 0.073072, 0.07974, 0.071958, 0.08006, 0.114409, 0.106039, 0.101462, 0.1455, 0.133889, 0.132663, 0.125172, 0.134433, 0.33506, 0.347371]"
Cc1ccccc1NC(=O)C(C#N)=NNc1[nH]cnc1C(N)=O,"[-0.367458, 0.091734, -0.154666, -0.101943, -0.098628, -0.182327, 0.169403, -0.420338, 0.501674, -0.509719, 0.00238, 0.262167, -0.382769, -0.119581, -0.171766, 0.247743, -0.303377, 0.165466, -0.39385, -0.099169, 0.591061, -0.671686, -0.591252, 0.13138, 0.116518, 0.113851, 0.112265, 0.105714, 0.104654, 0.121762, 0.292685, 0.289681, 0.332453, 0.117543, 0.356997, 0.3414]"
O=C1c2oc3c(C)c(O)c(OC)cc3c2C(=O)C=C1C,"[-0.417383, 0.340772, 0.07575, -0.142217, 0.140581, -0.028269, -0.333023, 0.170733, -0.448109, 0.13148, -0.206946, -0.125452, -0.251012, 0.001435, -0.155315, 0.468726, -0.441144, -0.265273, 0.105757, -0.36858, 0.127226, 0.122995, 0.123107, 0.39331, 0.103638, 0.103873, 0.112085, 0.130705, 0.136887, 0.128104, 0.133372, 0.132188]"
Cc1cc(C)c2c3c(sc2n1)C(=O)NC(c1cccs1)N3,"[-0.407889, 0.34963, -0.291864, 0.205447, -0.37502, -0.141589, 0.216512, -0.272595, 0.03784, 0.176117, -0.412576, 0.558546, -0.583604, -0.475432, 0.291674, -0.086009, -0.167717, -0.120099, -0.192089, 0.090962, -0.40298, 0.133081, 0.131038, 0.129409, 0.13058, 0.131681, 0.131763, 0.128036, 0.32402, 0.069843, 0.128885, 0.126924, 0.153155, 0.284319]"
O=C(O)COc1ccccc1C1Nc2cccc3cccc(c23)N1,"[-0.565746, 0.674608, -0.525061, -0.082753, -0.215554, 0.220707, -0.243294, -0.069998, -0.131049, -0.099896, -0.110684, 0.268257, -0.435069, 0.221947, -0.251766, -0.074357, -0.203113, 0.105565, -0.207343, -0.073719, -0.249835, 0.222646, -0.127868, -0.42901, 0.427202, 0.108891, 0.11359, 0.121248, 0.104155, 0.108591, 0.099169, 0.052554, 0.300475, 0.118964, 0.101973, 0.104319, 0.107298, 0.102902, 0.119332, 0.29172]"
Cc1ccc2c(CS(=O)(=O)NCS(N)(=O)=O)ccc(O)c2n1,"[-0.409453, 0.330065, -0.198242, -0.062709, -0.006739, 0.040721, -0.352918, 1.204266, -0.588751, -0.566437, -0.520977, -0.158105, 1.228382, -0.778028, -0.619951, -0.597835, -0.111263, -0.256145, 0.268821, -0.474539, 0.105634, -0.39516, 0.130488, 0.126721, 0.131217, 0.125952, 0.087634, 0.161702, 0.136196, 0.333726, 0.153301, 0.157347, 0.361257, 0.36085, 0.11891, 0.132616, 0.401448]"
O=c1n(CC2CCCO2)nc(CC2CCNCC2)n1-c1ccccc1,"[-0.563322, 0.531643, -0.052543, -0.106487, 0.187637, -0.188039, -0.152078, 0.070854, -0.322436, -0.374384, 0.305047, -0.246483, 0.057672, -0.184711, 0.01478, -0.44821, 0.025889, -0.190783, -0.237181, 0.195131, -0.162332, -0.081749, -0.102615, -0.081153, -0.17333, 0.095557, 0.105974, 0.046225, 0.083849, 0.083413, 0.080625, 0.077574, 0.04104, 0.056977, 0.101285, 0.108153, 0.050983, 0.072819, 0.074846, 0.062548, 0.050348, 0.236796, 0.057475, 0.060073, 0.073472, 0.07387, 0.132739, 0.111809, 0.105894, 0.110123, 0.12472]"
Cc1nc2onc(-c3ccc(F)cc3)c2c(=O)n1C(C)C(=O)O,"[-0.447675, 0.470796, -0.496383, 0.396476, -0.078983, -0.249912, 0.189523, 0.014394, -0.0702, -0.229684, 0.312166, -0.164203, -0.230978, -0.076609, -0.305722, 0.518921, -0.50634, -0.200929, 0.030667, -0.373294, 0.637535, -0.530424, -0.53679, 0.155234, 0.154864, 0.152115, 0.116551, 0.146131, 0.147001, 0.114303, 0.118292, 0.139543, 0.135967, 0.119633, 0.428013]"
NS(=O)(=O)c1ccc(CCNC(=S)S)cc1,"[-0.813312, 1.242535, -0.611385, -0.602317, -0.133353, -0.071446, -0.150376, 0.141715, -0.205921, 0.03035, -0.272812, 0.293966, -0.501112, -0.202226, -0.137108, -0.071345, 0.356033, 0.359233, 0.124357, 0.120797, 0.099837, 0.098266, 0.080686, 0.08311, 0.306179, 0.191409, 0.120507, 0.123736]"
NC(=O)CNC(=O)c1ccc(OC(=O)c2cc3occc3s2)cc1,"[-0.711154, 0.618178, -0.585353, -0.109152, -0.388707, 0.526329, -0.574222, -0.057518, -0.081872, -0.197411, 0.278381, -0.293727, 0.583269, -0.505273, -0.158297, -0.167266, 0.179566, -0.144073, 0.062902, -0.225638, -0.057078, 0.10182, -0.191593, -0.09261, 0.351191, 0.361215, 0.116746, 0.103204, 0.289715, 0.115689, 0.139298, 0.166193, 0.125519, 0.162668, 0.141843, 0.117218]"
O=C1NC(=O)C(CN2C(=O)c3ncccc3C2)(C)N1,"[-0.581875, 0.698556, -0.511915, 0.522804, -0.494386, 0.182642, -0.080077, -0.163083, 0.433379, -0.526284, 0.066689, -0.319659, 0.086124, -0.128888, -0.085228, 0.038834, -0.086709, -0.4069, -0.525164, 0.370703, 0.105579, 0.097788, 0.090469, 0.123805, 0.122432, 0.106149, 0.104895, 0.135249, 0.133726, 0.142487, 0.347862]"
O=c1n(C)c(=O)c2n(C)c3nc4c(cccc4)c(=O)n3c2n1C,"[-0.551811, 0.565724, -0.180685, -0.201954, 0.472018, -0.517699, -0.159404, -0.033813, -0.203743, 0.404579, -0.519142, 0.257809, -0.176731, -0.071532, -0.123849, -0.05515, -0.183051, 0.505931, -0.50029, -0.200229, 0.242039, -0.132115, -0.200584, 0.120711, 0.117601, 0.126599, 0.117482, 0.122793, 0.130662, 0.111639, 0.108595, 0.109559, 0.126148, 0.123717, 0.123402, 0.124774]"
Cc1cc(CC(=O)N(C)C(C)C2COc3ccccc3O2)on1,"[-0.385017, 0.283362, -0.360088, 0.270056, -0.320966, 0.514014, -0.574085, -0.150443, -0.226581, 0.107849, -0.390139, 0.105491, -0.015885, -0.236176, 0.139297, -0.195698, -0.113778, -0.112865, -0.195656, 0.142952, -0.25615, -0.089651, -0.30651, 0.136636, 0.137275, 0.137382, 0.173714, 0.138573, 0.148971, 0.110953, 0.10209, 0.117844, 0.08578, 0.129499, 0.109057, 0.130131, 0.064878, 0.085432, 0.091841, 0.128646, 0.10305, 0.104087, 0.130826]"
C#CCC1(COC(=O)C2CCN(C(=O)c3ccccc3)CC2)CCC1,"[-0.415884, 0.062183, -0.16702, 0.128812, 0.008886, -0.294276, 0.591744, -0.520641, -0.112724, -0.16519, -0.019074, -0.17179, 0.469801, -0.561144, -0.020991, -0.121716, -0.092848, -0.100196, -0.090298, -0.124399, -0.018865, -0.155849, -0.196008, -0.122063, -0.201462, 0.247307, 0.10144, 0.110442, 0.078145, 0.08018, 0.094034, 0.088395, 0.0997, 0.060803, 0.070339, 0.114932, 0.108387, 0.103763, 0.106588, 0.11427, 0.070206, 0.095832, 0.093222, 0.088706, 0.084402, 0.084444, 0.072534, 0.074715, 0.081912, 0.086315]"
Oc1cc(Nc2ncnc3[nH]c4c(c23)CCCC4)ccc1,"[-0.503699, 0.348419, -0.328546, 0.267782, -0.363355, 0.39688, -0.452523, 0.254146, -0.491726, 0.345076, -0.349911, 0.152783, -0.06178, -0.241326, -0.141746, -0.11972, -0.115102, -0.185448, -0.261941, -0.044993, -0.29717, 0.400418, 0.135353, 0.281985, 0.073094, 0.328239, 0.076561, 0.080051, 0.073314, 0.071903, 0.073689, 0.074778, 0.088688, 0.094944, 0.114239, 0.103305, 0.123339]"
CC(C)(C)N1C2=NCCCC2N=C1C1CCCN1,"[-0.41606, 0.375802, -0.411492, -0.414434, -0.239405, 0.304862, -0.438768, 0.018409, -0.147233, -0.142859, 0.075569, -0.498819, 0.301286, 0.09002, -0.15378, -0.129502, 0.029071, -0.455006, 0.10964, 0.120406, 0.125531, 0.111825, 0.120202, 0.108731, 0.123942, 0.109936, 0.123298, 0.053288, 0.064186, 0.073064, 0.073645, 0.08237, 0.077053, 0.080951, 0.053001, 0.080491, 0.080076, 0.07815, 0.072607, 0.047771, 0.036995, 0.245179]"
N#Cc1ccc(C(n2nccn2)c2ccc(C#N)cc2)cc1,"[-0.444258, 0.276454, 0.043907, -0.092609, -0.122902, 0.075755, 0.000873, 0.243056, -0.297174, -0.038501, -0.047236, -0.262026, 0.06925, -0.116055, -0.093852, 0.049899, 0.273597, -0.442154, -0.097132, -0.127792, -0.129189, -0.093765, 0.131881, 0.110125, 0.102604, 0.139188, 0.139832, 0.110481, 0.131604, 0.129246, 0.125191, 0.124867, 0.126833]"
Clc1nc2c(cc1/C=C(\C#N)C(=O)OCC)cccc2,"[-0.100944, 0.274583, -0.393003, 0.223186, 0.028873, -0.087084, -0.011701, -0.024151, -0.103642, 0.293004, -0.41652, 0.574547, -0.510681, -0.286345, 0.124028, -0.366667, -0.124126, -0.090145, -0.063285, -0.164609, 0.128159, 0.12503, 0.069957, 0.070804, 0.116757, 0.120478, 0.117819, 0.120359, 0.111177, 0.114158, 0.129982]"
C#CCN1CC(C)(C(C)C)N(C)c2ccc(N)cc21,"[-0.379505, 0.022244, 0.000975, -0.16281, -0.102097, 0.207816, -0.403878, 0.057078, -0.357903, -0.360991, -0.205807, -0.220027, 0.072254, -0.177727, -0.258194, 0.289976, -0.681604, -0.334649, 0.118475, 0.248735, 0.1054, 0.085561, 0.06958, 0.064809, 0.117548, 0.114973, 0.120724, 0.05311, 0.105756, 0.109007, 0.105298, 0.105847, 0.098778, 0.10684, 0.104646, 0.106507, 0.083417, 0.107447, 0.113568, 0.317645, 0.30734, 0.123838]"
Cn1c(Br)c(C2CC2)c2cc(F)ccc12,"[-0.218164, -0.012151, 0.055119, -0.054954, -0.090477, 0.002695, -0.235161, -0.234049, -0.002328, -0.271884, 0.277859, -0.174453, -0.231802, -0.154982, 0.08727, 0.128857, 0.10926, 0.109998, 0.086964, 0.112447, 0.103594, 0.111354, 0.104415, 0.137699, 0.133391, 0.119483]"
COc1cccc(OC)c1NCn1cnc2ccccc12,"[-0.122693, -0.208738, 0.188994, -0.256819, -0.055527, -0.26906, 0.18668, -0.196254, -0.131536, -0.001378, -0.413996, 0.099339, -0.095601, 0.13086, -0.459257, 0.147053, -0.15738, -0.123458, -0.098752, -0.167913, 0.085836, 0.092074, 0.107389, 0.096932, 0.118659, 0.10276, 0.117526, 0.096121, 0.09994, 0.109507, 0.266195, 0.085741, 0.08346, 0.118826, 0.117673, 0.101343, 0.099884, 0.105571]"
Nc1c(-c2ccc3c(c2)OCO3)nc2cccc(Cl)n12,"[-0.657103, 0.240117, 0.031669, 0.059629, -0.159368, -0.2017, 0.154855, 0.159057, -0.229391, -0.254436, 0.223691, -0.258126, -0.47975, 0.291658, -0.194056, -0.0729, -0.236541, 0.221766, -0.085003, -0.116089, 0.305189, 0.312976, 0.109599, 0.139561, 0.14213, 0.076699, 0.075169, 0.140332, 0.117676, 0.14269]"
Cc1noc(C)c1CN1CCC2(C1)c1ccccc1S(=O)(=O)N2C,"[-0.37675, 0.235198, -0.312682, -0.092049, 0.247442, -0.402691, -0.178951, -0.020745, -0.185919, -0.01951, -0.214686, 0.196117, -0.111285, 0.02971, -0.117009, -0.069119, -0.09875, -0.065039, -0.141856, 1.139167, -0.580463, -0.570979, -0.330223, -0.19646, 0.135625, 0.135525, 0.121404, 0.135021, 0.149276, 0.140769, 0.056888, 0.08404, 0.065299, 0.049133, 0.098405, 0.106449, 0.085718, 0.071632, 0.11414, 0.113844, 0.116587, 0.121805, 0.124188, 0.115587, 0.096198]"
Fc1ccc(C(n2cncc2)c2nnn(-c3ccccc3)c2)cc1,"[-0.167133, 0.301705, -0.220816, -0.085859, 0.022136, 0.044136, -0.010577, 0.07974, -0.41181, -0.04631, -0.124248, 0.082328, -0.228135, -0.128907, 0.123139, 0.144748, -0.175657, -0.075938, -0.102735, -0.070599, -0.161732, -0.147718, -0.112765, -0.228124, 0.14573, 0.10489, 0.091831, 0.11261, 0.117916, 0.129183, 0.125143, 0.113385, 0.109826, 0.114435, 0.122593, 0.158991, 0.11099, 0.143609]"
CC1CCCCN1C1(CN)CCCc2ccccc21,"[-0.389063, 0.169828, -0.17902, -0.111829, -0.143214, -0.019431, -0.253869, 0.141848, -0.020241, -0.677118, -0.194095, -0.101277, -0.166833, 0.08832, -0.161777, -0.105841, -0.111752, -0.137529, -0.009177, 0.100931, 0.109374, 0.106704, 0.032074, 0.069227, 0.076715, 0.061744, 0.064656, 0.069984, 0.075019, 0.057314, 0.040484, 0.056168, 0.070568, 0.268341, 0.280746, 0.078319, 0.07433, 0.063378, 0.066566, 0.076903, 0.077009, 0.102694, 0.098971, 0.099966, 0.103883]"
COC(=O)CCS(=O)(=O)Nc1ccc(N)cn1,"[-0.127119, -0.263978, 0.62986, -0.529508, -0.255198, -0.293852, 1.218846, -0.596883, -0.575264, -0.581394, 0.359653, -0.200958, -0.159673, 0.231397, -0.672346, -0.018373, -0.397977, 0.104866, 0.103872, 0.113718, 0.139935, 0.138418, 0.151159, 0.149892, 0.322715, 0.135572, 0.128046, 0.32465, 0.324568, 0.095356]"
O=C(Cn1nncc1CO)Nc1nnc(C2CCCO2)s1,"[-0.494925, 0.562079, -0.192722, 0.109843, -0.152031, -0.212096, -0.129643, 0.051272, 0.067989, -0.531543, -0.394757, 0.291151, -0.29787, -0.223677, 0.088318, 0.171688, -0.180813, -0.152515, 0.073198, -0.317698, 0.027014, 0.141515, 0.142616, 0.149934, 0.083161, 0.09218, 0.385741, 0.312155, 0.070027, 0.096831, 0.091537, 0.088462, 0.081041, 0.045256, 0.057283]"
CN(C)c1cccc(I)c1F,"[-0.22386, -0.107599, -0.224785, 0.072833, -0.16577, -0.089958, -0.122632, -0.055205, -0.072563, 0.170293, -0.130968, 0.105036, 0.088128, 0.105913, 0.109196, 0.0978, 0.086081, 0.124935, 0.112474, 0.120652]"
CC(=CC(=O)N(C)C1(C#N)CCC1)c1ccc(F)cc1,"[-0.376758, 0.162413, -0.330752, 0.552346, -0.532524, -0.206244, -0.21978, 0.214067, 0.246032, -0.442153, -0.199281, -0.122394, -0.206211, 0.029267, -0.104784, -0.230779, 0.298896, -0.167609, -0.230222, -0.105391, 0.122822, 0.130695, 0.123305, 0.140888, 0.105565, 0.112912, 0.117856, 0.1171, 0.107788, 0.083534, 0.082356, 0.104794, 0.110238, 0.112781, 0.141295, 0.142826, 0.115109]"
NCCc1scnc1-c1ccc2c(c1)CCCC2,"[-0.687167, 0.080204, -0.175947, -0.024831, 0.011129, 0.007383, -0.340564, 0.107095, 0.049899, -0.141258, -0.153263, 0.056264, 0.061493, -0.189827, -0.162759, -0.119391, -0.123629, -0.16442, 0.282602, 0.280975, 0.033294, 0.05997, 0.099922, 0.088599, 0.137409, 0.109385, 0.10734, 0.107613, 0.082249, 0.081343, 0.069411, 0.068019, 0.068929, 0.071365, 0.079796, 0.081366]"
S=C(N/C=C1\C(=O)Oc2c(cccc2)C1=O)NCC=C,"[-0.496554, 0.406479, -0.293094, 0.214367, -0.322546, 0.594874, -0.532118, -0.25634, 0.25735, -0.153512, -0.061332, -0.123156, -0.04937, -0.202055, 0.428236, -0.490916, -0.322516, 0.027786, -0.066432, -0.319354, 0.307979, 0.11284, 0.117823, 0.11313, 0.113266, 0.137291, 0.303432, 0.083431, 0.084755, 0.103404, 0.13937, 0.143487]"
O=S(=O)(Cc1ccccc1)Nc1nncn1Cc1ccccc1,"[-0.569545, 1.213917, -0.561895, -0.361723, 0.111876, -0.133196, -0.090617, -0.097503, -0.092772, -0.14422, -0.593078, 0.368331, -0.340027, -0.257657, 0.068531, -0.055593, -0.070666, 0.072962, -0.138335, -0.088453, -0.102842, -0.087985, -0.154702, 0.165027, 0.158667, 0.111883, 0.108121, 0.107694, 0.107599, 0.114467, 0.351539, 0.133732, 0.109829, 0.105347, 0.10473, 0.106294, 0.106316, 0.105402, 0.108545]"
CCC(CSc1ccccc1)NC(=O)C1CCn2cncc2C1,"[-0.321651, -0.132723, 0.175186, -0.202268, -0.121596, 0.066973, -0.143588, -0.073861, -0.098716, -0.072331, -0.139785, -0.450877, 0.542089, -0.570263, -0.08592, -0.166073, -0.023556, -0.020449, 0.057371, -0.424196, -0.125651, 0.104948, -0.201371, 0.106652, 0.103484, 0.102533, 0.081004, 0.068275, 0.064547, 0.119046, 0.112957, 0.113611, 0.106509, 0.102461, 0.103634, 0.114254, 0.285551, 0.093882, 0.078496, 0.098376, 0.088625, 0.075517, 0.109343, 0.123128, 0.101284, 0.075141]"
O=C(O[C@@H]1C(C)(C)Oc2c(cc(C#N)cc2)[C@H]1NC(=O)C)C,"[-0.531863, 0.686261, -0.303505, 0.043295, 0.330157, -0.422163, -0.428727, -0.261781, 0.247557, -0.080745, -0.118826, 0.015929, 0.276767, -0.461556, -0.085714, -0.202087, 0.094905, -0.456075, 0.639104, -0.595085, -0.485108, -0.503994, 0.084524, 0.12978, 0.130081, 0.131303, 0.137571, 0.133562, 0.126131, 0.130215, 0.128011, 0.144987, 0.082328, 0.306495, 0.15485, 0.139567, 0.153487, 0.170246, 0.15712, 0.162995]"
Nc1ccccc1S(=O)CCOCC(F)(F)F,"[-0.655664, 0.315929, -0.231139, -0.059907, -0.154448, -0.098414, -0.185943, 0.545898, -0.60362, -0.281512, 0.089799, -0.251221, -0.157319, 0.773718, -0.250957, -0.25983, -0.253049, 0.32769, 0.324253, 0.123867, 0.104774, 0.106486, 0.107272, 0.133593, 0.13177, 0.068478, 0.061751, 0.113841, 0.1139]"
C[C@@H](C(N)=O)N(C)CC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1,"[-0.369799, 0.021356, 0.596383, -0.695523, -0.572825, -0.152483, -0.245088, -0.075606, 0.011502, -0.04116, 0.635797, -0.549796, -0.527254, -0.235184, 0.526322, -0.452058, -0.240433, 0.305125, -0.426401, -0.569761, 0.084417, -0.06518, 0.108, 0.124972, 0.123379, 0.030184, 0.336306, 0.349808, 0.112567, 0.107658, 0.073284, 0.106059, 0.100182, 0.428138, 0.136097, 0.053796, 0.128486, 0.123954, 0.124319, 0.37849, 0.091973]"
NC(c1ccc(Cl)c(I)c1)C(F)(F)F,"[-0.665535, -0.018785, 0.050361, -0.118659, -0.132304, 0.12156, -0.105559, 0.005599, -0.060468, -0.148064, 0.728879, -0.25593, -0.236038, -0.255781, 0.292529, 0.306886, 0.112588, 0.122501, 0.136884, 0.119337]"
S1C=C(C(=O)OCC=C)N2C(=O)[C@H]([C@H](O)C)[C@H]12,"[-0.00191, -0.175641, 0.007254, 0.550483, -0.517266, -0.291358, 0.081188, -0.062125, -0.33614, -0.223414, 0.519944, -0.448507, -0.227304, 0.297772, -0.568709, -0.41672, 0.080288, 0.174145, 0.082498, 0.080934, 0.107568, 0.139065, 0.134951, 0.122089, 0.045703, 0.382517, 0.125534, 0.117192, 0.12645, 0.093519]"
CCC(C)C(NC(=O)C(C)(C)N1CC(C)CC(C)C1)C(=O)O,"[-0.328578, -0.104553, 0.038746, -0.368901, -0.013046, -0.420675, 0.497988, -0.546023, 0.18506, -0.407186, -0.398968, -0.248733, -0.062493, 0.07798, -0.363114, -0.191341, 0.059609, -0.362759, -0.052748, 0.652755, -0.559093, -0.542431, 0.100704, 0.103402, 0.099103, 0.061586, 0.077479, 0.062113, 0.115389, 0.107874, 0.112867, 0.10196, 0.284888, 0.114357, 0.117565, 0.124595, 0.12283, 0.128998, 0.120018, 0.053446, 0.050227, 0.046984, 0.103277, 0.102688, 0.101256, 0.075164, 0.068753, 0.049842, 0.103353, 0.101675, 0.105373, 0.048775, 0.071284, 0.420681]"
COc1ccccc1-c1noc(-c2oc(C)nc2C)n1,"[-0.136089, -0.184575, 0.244324, -0.2445, -0.051504, -0.142119, -0.084748, -0.092794, 0.307357, -0.263652, -0.091762, 0.345968, -0.010086, -0.193702, 0.486115, -0.447422, -0.493031, 0.2366, -0.383084, -0.46733, 0.100637, 0.10095, 0.113949, 0.123397, 0.109073, 0.110085, 0.114027, 0.158834, 0.159121, 0.159545, 0.14079, 0.13524, 0.140385]"
CCCC(C)C1(CC)C(=O)N=C(Nc2cccc(OC)c2)N=C1O,"[-0.326366, -0.075419, -0.168625, 0.05438, -0.367884, -0.135985, -0.092276, -0.327739, 0.558976, -0.527188, -0.666768, 0.601711, -0.367803, 0.260975, -0.221728, -0.057238, -0.236202, 0.282272, -0.215309, -0.13209, -0.34553, -0.580422, 0.539825, -0.447869, 0.098756, 0.097929, 0.095937, 0.062804, 0.064792, 0.074018, 0.070945, 0.066925, 0.105984, 0.112786, 0.116806, 0.08338, 0.07757, 0.105618, 0.103163, 0.116081, 0.323737, 0.118981, 0.109438, 0.128262, 0.111527, 0.097019, 0.09781, 0.135292, 0.418741]"
Cc1cc(C(=O)O)c(CSCc2cc(C(=O)O)c(C)o2)o1,"[-0.40705, 0.284069, -0.285132, -0.208132, 0.673395, -0.575136, -0.540889, 0.261233, -0.228481, -0.104521, -0.223923, 0.224621, -0.255765, -0.227997, 0.669608, -0.576421, -0.55304, 0.326519, -0.417379, -0.200226, -0.188266, 0.13577, 0.142508, 0.137041, 0.158079, 0.420846, 0.136799, 0.124263, 0.134419, 0.148706, 0.159093, 0.424366, 0.142857, 0.142178, 0.145986]"
CCN(C)S(=O)(=O)NC1(C)Cc2ccccc2C1,"[-0.357644, 0.040418, -0.281188, -0.21108, 1.242886, -0.573919, -0.576953, -0.612241, 0.356782, -0.424475, -0.269652, 0.064218, -0.14736, -0.111615, -0.109056, -0.152302, 0.057823, -0.243584, 0.098526, 0.10912, 0.110117, 0.076652, 0.071299, 0.092609, 0.116136, 0.113387, 0.304882, 0.123289, 0.122299, 0.121253, 0.107952, 0.102544, 0.110585, 0.101756, 0.10119, 0.106938, 0.107499, 0.11091]"
O=c1c(N2CCOCC2)nnc2sc3ccccc3n12,"[-0.480264, 0.430374, 0.153263, -0.113155, -0.077392, 0.03567, -0.297857, 0.038599, -0.071658, -0.24103, -0.288399, 0.221976, 0.032629, -0.015967, -0.123963, -0.088049, -0.088429, -0.160858, 0.15587, -0.135136, 0.099914, 0.076205, 0.083075, 0.051184, 0.055692, 0.08287, 0.090403, 0.078715, 0.128995, 0.114605, 0.114763, 0.137358]"
O=C(O)Cc1cc(-c2c(F)cccc2Cl)no1,"[-0.580622, 0.728235, -0.566761, -0.357127, 0.290557, -0.332773, 0.201049, -0.136123, 0.284915, -0.144652, -0.231578, -0.028586, -0.181633, 0.144607, -0.111458, -0.283444, -0.078914, 0.44643, 0.169207, 0.174574, 0.181965, 0.149943, 0.124587, 0.137603]"
s1c(N=CC2C(=O)CCCC2=O)c(C(=O)OCC)cc1CC,"[0.014534, 0.161984, -0.329141, 0.217681, -0.279932, 0.502235, -0.447048, -0.271941, -0.093954, -0.269359, 0.506112, -0.449946, -0.180375, 0.586719, -0.540443, -0.285283, 0.121426, -0.366548, -0.200647, 0.042094, -0.100289, -0.323074, 0.086931, 0.152103, 0.115145, 0.118413, 0.095827, 0.086511, 0.115479, 0.119499, 0.063883, 0.064552, 0.114784, 0.114161, 0.116112, 0.132319, 0.094249, 0.084983, 0.104861, 0.101605, 0.103776]"
O=C1c2ccccc2OCC12CC2c1ccccc1F,"[-0.47848, 0.417117, -0.172753, -0.059259, -0.138702, -0.040172, -0.222845, 0.26597, -0.237196, 0.029017, -0.034404, -0.259728, -0.05612, -0.029622, -0.115973, -0.121959, -0.074692, -0.225904, 0.246421, -0.152808, 0.111754, 0.109072, 0.107104, 0.135671, 0.087901, 0.068869, 0.134773, 0.133096, 0.107249, 0.11136, 0.107936, 0.110839, 0.13647]"
O=c1on(C(=O)N2CCCCC2)c(C)c1CC(C)C,"[-0.514741, 0.527833, -0.211759, -0.113655, 0.55018, -0.533684, -0.195614, -0.009354, -0.146158, -0.122023, -0.143865, -0.01895, 0.210862, -0.38569, -0.186972, -0.148966, 0.127993, -0.367634, -0.365572, 0.075819, 0.080338, 0.076095, 0.089699, 0.06956, 0.0697, 0.086688, 0.079872, 0.076807, 0.065632, 0.136885, 0.145492, 0.150967, 0.084741, 0.09485, 0.038877, 0.103881, 0.107494, 0.099508, 0.104725, 0.109063, 0.101073]"
Cc1ncc2ccccc2c1I,"[-0.400572, 0.273148, -0.35977, 0.074697, 0.017319, -0.121493, -0.095822, -0.064738, -0.138147, 0.073068, -0.103812, -0.06545, 0.131487, 0.127931, 0.127246, 0.090377, 0.115198, 0.111194, 0.11076, 0.097379]"
O=S(=O)(c1ccc(F)cc1)n1nc(C(F)(F)F)c2cnccc12,"[-0.518401, 1.110256, -0.490224, -0.147891, -0.028749, -0.20562, 0.337717, -0.150887, -0.208698, -0.037416, -0.099587, -0.201117, -0.054655, 0.767767, -0.249359, -0.241734, -0.240307, -0.069658, 0.094489, -0.342653, 0.101156, -0.21734, 0.173229, 0.129438, 0.158415, 0.155659, 0.133317, 0.100025, 0.099041, 0.143786]"
FC1C(n2c3ncnc(NN)c3nc2)OC(CO)C1,"[-0.20533, 0.183951, 0.2257, -0.140325, 0.269147, -0.45869, 0.268411, -0.489184, 0.333311, -0.198569, -0.5224, -0.038549, -0.405671, 0.148143, -0.336218, 0.192175, 0.045481, -0.547135, -0.286414, 0.056584, 0.074073, 0.079621, 0.280065, 0.276106, 0.276895, 0.12778, 0.047327, 0.059618, 0.057091, 0.378081, 0.130913, 0.118011]"
FC(F)(F)c1cc(NCCn2ncnn2)nc(-c2cccnc2)n1,"[-0.244651, 0.73246, -0.245341, -0.232555, 0.109978, -0.308049, 0.432492, -0.366745, -0.000786, -0.108238, 0.251183, -0.306718, 0.113924, -0.248389, -0.133315, -0.481672, 0.399765, -0.049301, -0.050679, -0.147465, 0.103004, -0.345069, 0.084309, -0.416335, 0.144342, 0.318543, 0.099677, 0.089003, 0.126803, 0.113435, 0.145488, 0.118296, 0.125445, 0.089367, 0.087792]"
CCC(C)(CNS(=O)(=O)c1ccc(C(F)(F)F)nc1)C(C)O,"[-0.327608, -0.124698, 0.079744, -0.380107, -0.026518, -0.524193, 1.157816, -0.578291, -0.561526, -0.135243, -0.017483, -0.116211, 0.058205, 0.735979, -0.239222, -0.248511, -0.247697, -0.293173, 0.121645, 0.255821, -0.417137, -0.570261, 0.108935, 0.096852, 0.109648, 0.080603, 0.067965, 0.101818, 0.113833, 0.112238, 0.079308, 0.07231, 0.311308, 0.140727, 0.141213, 0.10381, 0.045022, 0.113042, 0.118279, 0.119901, 0.361854]"
COc1nccn(-c2cccc(Cl)c2C)c1=O,"[-0.133357, -0.186535, 0.282904, -0.377605, -0.027203, -0.055647, -0.091111, 0.121547, -0.153293, -0.072743, -0.153216, 0.098373, -0.118194, 0.040839, -0.367551, 0.3837, -0.508634, 0.103789, 0.114268, 0.103937, 0.113115, 0.125263, 0.128459, 0.119582, 0.127735, 0.128255, 0.130512, 0.122811]"
Cc1cc2c(cc1Br)C(C)(O)OC2(C)C,"[-0.370714, 0.122315, -0.173377, -0.011529, -0.049111, -0.145312, 0.044589, -0.129938, 0.537419, -0.46802, -0.624615, -0.405579, 0.36715, -0.424039, -0.417135, 0.121681, 0.121197, 0.123868, 0.119349, 0.128808, 0.129562, 0.135827, 0.133426, 0.399115, 0.123977, 0.121364, 0.121871, 0.120895, 0.125034, 0.121919]"
O=C1c2ccccc2NC(C2CCOC2)N1C1CC1,"[-0.56178, 0.483224, -0.1504, -0.07396, -0.129162, -0.067949, -0.193815, 0.224702, -0.461715, 0.216543, -0.06701, -0.188804, 0.074301, -0.306881, 0.036378, -0.237693, 0.113655, -0.237661, -0.261743, 0.109583, 0.107421, 0.106765, 0.120038, 0.28438, 0.039163, 0.076321, 0.086707, 0.088343, 0.062867, 0.04311, 0.069467, 0.049796, 0.060398, 0.131089, 0.120073, 0.119303, 0.114948]"
N#CCC1=C2C=CC(OCc3ccccc3)=CC2N=C1,"[-0.474469, 0.330634, -0.178522, -0.005683, 0.018001, -0.122516, -0.144409, 0.240681, -0.238556, 0.026766, 0.062712, -0.138194, -0.096195, -0.100165, -0.093649, -0.144288, -0.322618, 0.132941, -0.385801, 0.068328, 0.140753, 0.143307, 0.115198, 0.13228, 0.073225, 0.074696, 0.108699, 0.1056, 0.104496, 0.104913, 0.110004, 0.135437, 0.106829, 0.109563]"
O=C(Nc1cccc([N+](=O)[O-])c1)N1CCCN1C(=O)[C@@H]1CCCN1,"[-0.600438, 0.627222, -0.454569, 0.246876, -0.142281, -0.063575, -0.131079, 0.063877, 0.589811, -0.408517, -0.4106, -0.21327, -0.161355, -0.029301, -0.150325, -0.036114, -0.099465, 0.450519, -0.526842, 0.046977, -0.165524, -0.141739, 0.016974, -0.459716, 0.350235, 0.11594, 0.1295, 0.134935, 0.151371, 0.09674, 0.07517, 0.094519, 0.106807, 0.076706, 0.077615, 0.063588, 0.081261, 0.078312, 0.072287, 0.072566, 0.072889, 0.052239, 0.249776]"
COCC(C)(NCc1ccc(F)cc1)C(=O)OC,"[-0.134832, -0.237749, 0.001823, 0.142323, -0.39268, -0.462209, -0.022005, 0.061206, -0.115171, -0.228737, 0.297866, -0.17098, -0.23282, -0.108945, 0.528786, -0.531297, -0.224976, -0.129934, 0.081395, 0.100577, 0.082514, 0.064631, 0.063608, 0.124316, 0.122844, 0.116577, 0.244471, 0.053337, 0.076251, 0.117004, 0.137516, 0.140322, 0.113349, 0.104518, 0.105948, 0.111152]"
NCCc1nc2cc(Br)c(Cl)c(Cl)c2o1,"[-0.705581, 0.090464, -0.266341, 0.456651, -0.474683, 0.159641, -0.180296, 0.055745, -0.093723, 0.044243, -0.076131, 0.016522, -0.05229, 0.124564, -0.217871, 0.298596, 0.28877, 0.069367, 0.044704, 0.124637, 0.135774, 0.15724]"
Cc1ccc2ccccc2c1Cn1ncc(N2CCC(CN)C2)cc1=O,"[-0.374051, 0.122098, -0.157322, -0.14213, 0.061809, -0.142851, -0.106194, -0.098755, -0.141505, 0.027242, -0.037644, -0.076996, 0.043221, -0.177482, -0.085651, 0.203201, -0.096237, -0.010998, -0.171186, 0.004978, 0.041422, -0.694543, -0.060341, -0.408316, 0.462273, -0.589828, 0.12336, 0.114061, 0.127219, 0.107749, 0.105848, 0.104598, 0.101014, 0.103923, 0.08953, 0.093233, 0.105632, 0.102678, 0.068598, 0.075557, 0.088936, 0.083423, 0.061619, 0.033885, 0.056376, 0.278373, 0.289042, 0.071037, 0.07814, 0.141953]"
CC(C)(C)OC(=O)NCc1ccsc1Br,"[-0.438522, 0.451581, -0.435789, -0.422555, -0.356171, 0.729514, -0.629612, -0.484582, 0.021062, 0.016261, -0.15188, -0.17954, 0.094421, -0.049858, -0.040963, 0.12894, 0.120889, 0.12449, 0.121961, 0.123736, 0.12829, 0.121041, 0.120664, 0.120502, 0.318303, 0.065069, 0.085666, 0.138955, 0.158128]"
O=C(N1Cc2nn3nccnc3c2C1)C1(c2ccccc2)CCCC1,"[-0.542106, 0.453284, -0.184614, -0.064849, 0.174693, -0.352502, 0.230093, -0.185123, -0.002554, 0.079901, -0.30666, 0.195621, -0.151448, -0.005227, 0.007934, 0.07365, -0.127658, -0.098139, -0.119217, -0.098566, -0.153089, -0.167036, -0.125321, -0.118, -0.169638, 0.103645, 0.097173, 0.125723, 0.113294, 0.091014, 0.098477, 0.105627, 0.101573, 0.101432, 0.099776, 0.101573, 0.075365, 0.086851, 0.062486, 0.077118, 0.071094, 0.073635, 0.080254, 0.09046]"
COCCC(=O)NC1CN(Cc2[nH]cc(C)c(=O)c2C)CC1C(C)C,"[-0.134873, -0.252239, 0.089408, -0.302354, 0.577571, -0.608652, -0.4516, 0.113749, -0.091001, -0.188993, -0.092515, 0.15491, -0.272787, -0.003504, -0.037459, -0.347524, 0.334919, -0.544613, -0.06753, -0.339006, -0.072197, -0.085664, 0.102569, -0.361425, -0.3696, 0.083422, 0.079168, 0.102581, 0.056982, 0.070965, 0.123344, 0.104819, 0.287316, 0.053077, 0.092071, 0.075218, 0.062171, 0.093318, 0.295728, 0.112467, 0.11927, 0.119112, 0.111468, 0.118858, 0.103672, 0.112616, 0.070262, 0.071486, 0.057033, 0.039223, 0.109463, 0.104702, 0.1015, 0.102634, 0.10626, 0.110208]"
Cc1ccc(C)c(C(N)c2nnc3sccn23)c1,"[-0.369482, 0.157597, -0.161317, -0.156307, 0.103204, -0.375472, -0.011752, 0.117945, -0.679194, 0.184683, -0.290697, -0.31474, 0.186148, 0.090267, -0.211305, -0.000939, -0.063536, -0.198694, 0.11873, 0.116096, 0.116987, 0.108323, 0.105842, 0.122983, 0.111041, 0.123058, 0.070702, 0.292974, 0.286706, 0.175972, 0.134593, 0.109584]"
FC(F)(F)C(=O)N(C(C#CC[N+](C)(C)C)C)C,"[-0.221623, 0.678287, -0.227525, -0.222883, 0.296057, -0.463406, -0.08834, 0.200399, -0.075512, -0.140971, -0.016398, 0.256554, -0.265136, -0.271822, -0.279213, -0.38556, -0.244302, 0.097942, 0.132827, 0.130959, 0.143401, 0.143352, 0.149749, 0.143621, 0.149401, 0.15457, 0.146848, 0.150842, 0.147757, 0.135901, 0.133318, 0.130503, 0.119444, 0.134654, 0.126304]"
IC[C@]1(C)OO[C@]2(OC)C[C@@H](C1)CCC2,"[-0.110989, -0.221955, 0.33325, -0.428937, -0.185717, -0.218257, 0.421375, -0.312683, -0.123529, -0.300862, 0.06362, -0.266785, -0.165427, -0.106251, -0.242655, 0.131876, 0.133149, 0.122414, 0.129439, 0.130732, 0.084011, 0.088686, 0.101836, 0.115791, 0.10055, 0.050587, 0.093555, 0.097364, 0.070319, 0.072141, 0.07513, 0.065541, 0.107364, 0.095317]"
Cc1nc(NC2CCOC2c2ccc(Cl)cc2)nc(N(C)C)n1,"[-0.430458, 0.534212, -0.584763, 0.575365, -0.423855, 0.119249, -0.219058, 0.076027, -0.316953, 0.114667, 0.030305, -0.115806, -0.157724, 0.150728, -0.151299, -0.156412, -0.117755, -0.61127, 0.5144, -0.078161, -0.218056, -0.213626, -0.588339, 0.132693, 0.142437, 0.138329, 0.30472, 0.063899, 0.096312, 0.104461, 0.062107, 0.045593, 0.065875, 0.112352, 0.127352, 0.127242, 0.115188, 0.097888, 0.110536, 0.107331, 0.097008, 0.108769, 0.10849]"
O=C1NC(=O)C(CC(C)(C)C)(CCCCC)C(=O)N1,"[-0.571676, 0.716214, -0.509267, 0.564025, -0.484887, -0.093274, -0.209438, 0.279096, -0.388301, -0.398749, -0.392443, -0.156023, -0.143492, -0.123076, -0.076951, -0.331017, 0.565206, -0.488827, -0.513807, 0.351779, 0.08479, 0.098206, 0.108642, 0.110291, 0.109341, 0.108588, 0.106428, 0.112652, 0.113638, 0.109193, 0.110001, 0.086762, 0.085601, 0.079042, 0.066731, 0.067294, 0.070283, 0.063055, 0.064554, 0.094286, 0.097442, 0.097246, 0.36084]"
BrC12C(=O)c3c(OC)ccc(OC)c3C(=O)C1C2,"[-0.121252, 0.042501, 0.403935, -0.421959, -0.158103, 0.239297, -0.179988, -0.139865, -0.179421, -0.182273, 0.239592, -0.179116, -0.139539, -0.162559, 0.450352, -0.439393, -0.183391, -0.209003, 0.098094, 0.097908, 0.115057, 0.129149, 0.129105, 0.115331, 0.098883, 0.097026, 0.144996, 0.150297, 0.144339]"
N#Cc1cn(Nc2ccc(Cl)cc2)c(=O)[nH]c1=O,"[-0.434595, 0.306091, -0.180088, 0.064537, -0.009511, -0.290792, 0.182987, -0.174403, -0.134431, 0.136555, -0.142041, -0.130179, -0.169401, 0.617844, -0.534685, -0.477535, 0.563046, -0.517253, 0.153081, 0.281295, 0.131338, 0.133786, 0.133559, 0.122433, 0.368361]"
Cc1nn(-c2ccc3nncn3n2)c2c1C(c1ccccc1)CC(=O)N2,"[-0.379484, 0.24535, -0.383009, -0.006534, 0.289955, -0.200168, -0.075433, 0.213592, -0.303057, -0.21823, 0.032855, 0.146859, -0.272756, 0.228891, -0.212691, 0.030441, 0.076246, -0.14552, -0.089761, -0.109068, -0.088512, -0.157104, -0.296463, 0.613029, -0.548942, -0.434723, 0.135536, 0.1311, 0.123555, 0.156053, 0.156997, 0.153241, 0.072012, 0.105801, 0.105166, 0.102816, 0.102092, 0.106871, 0.134031, 0.131307, 0.327659]"
CON(C)C(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C,"[-0.16473, -0.169847, -0.026979, -0.258767, 0.477741, -0.51007, -0.218512, 0.207477, -0.304621, 0.578907, -0.53192, -0.065074, -0.090182, -0.101853, -0.074857, -0.09996, -0.090611, -0.254041, 0.133037, -0.188223, -0.188144, 0.111098, -0.232592, -0.226519, 0.115833, 0.091815, 0.098364, 0.115748, 0.112977, 0.127778, 0.098097, 0.055396, 0.110751, 0.109777, 0.105857, 0.110261, 0.114661, 0.096407, 0.098019, 0.057722, 0.090644, 0.07562, 0.090065, 0.081324, 0.051819, 0.080302, 0.098768, 0.101242]"
CN(Cc1ccc(C#N)o1)C1C2CCOC2C1(C)C,"[-0.229633, -0.155426, -0.110884, 0.248897, -0.243005, -0.167482, 0.14236, 0.240517, -0.418206, -0.181574, 0.025879, -0.080586, -0.188066, 0.075393, -0.307877, 0.12062, 0.12812, -0.378026, -0.382903, 0.102749, 0.098815, 0.081819, 0.08765, 0.102703, 0.160408, 0.160971, 0.037842, 0.081525, 0.083646, 0.085415, 0.05842, 0.037968, 0.045238, 0.101636, 0.109601, 0.103896, 0.11201, 0.107047, 0.102523]"
CC1CC(C)(C)CC(CN)(N(C)Cc2cccs2)C1,"[-0.366322, 0.089858, -0.211845, 0.244576, -0.389179, -0.386937, -0.259597, 0.189718, -0.01854, -0.676029, -0.209358, -0.225993, -0.061863, 0.015854, -0.169225, -0.118779, -0.196034, 0.042481, -0.234453, 0.105926, 0.102873, 0.10186, 0.034971, 0.076865, 0.072627, 0.1037, 0.103625, 0.105154, 0.104057, 0.106514, 0.102417, 0.082343, 0.076466, 0.06647, 0.056942, 0.267111, 0.272665, 0.100088, 0.104528, 0.073544, 0.091108, 0.072916, 0.120161, 0.121203, 0.149671, 0.080925, 0.084938]"
COC(=O)c1cc(OC)c(OC)c(OC)c1-n1c(C)ccc1C,"[-0.12468, -0.238337, 0.601605, -0.517871, -0.083523, -0.276258, 0.186483, -0.177797, -0.131315, 0.018279, -0.1994, -0.139996, 0.112643, -0.161271, -0.127312, 0.038934, -0.112947, 0.181219, -0.385442, -0.290343, -0.288189, 0.180576, -0.386301, 0.106957, 0.111229, 0.103753, 0.129292, 0.101882, 0.103523, 0.11185, 0.089263, 0.093283, 0.10406, 0.097326, 0.102723, 0.096254, 0.114838, 0.129695, 0.109994, 0.126874, 0.125031, 0.115895, 0.13364, 0.113881]"
Cc1cc(C)c(S(=O)(=O)NCC2CC2)c(C)c1NS(C)(=O)=O,"[-0.372873, 0.128311, -0.225636, 0.18555, -0.393056, -0.245979, 1.18512, -0.583501, -0.572207, -0.55329, 0.021512, -0.022831, -0.244503, -0.242344, 0.109808, -0.378928, 0.099067, -0.566883, 1.276727, -0.530657, -0.607985, -0.573988, 0.129272, 0.124454, 0.116334, 0.121467, 0.123839, 0.123952, 0.135516, 0.303746, 0.076731, 0.061238, 0.081749, 0.109338, 0.111462, 0.11244, 0.114125, 0.111355, 0.139028, 0.130981, 0.325253, 0.181303, 0.18619, 0.188794]"
COc1ccc2c(c1)=CC(C(=O)N(C)c1ccccc1Cl)N=2,"[-0.132927, -0.202197, 0.257285, -0.149499, -0.134903, 0.234398, 0.055071, -0.311074, -0.180928, 0.015583, 0.487635, -0.530289, -0.177627, -0.204393, 0.099925, -0.148206, -0.094797, -0.07917, -0.144348, 0.077825, -0.084225, -0.414813, 0.112307, 0.099071, 0.100782, 0.136856, 0.126594, 0.130012, 0.13183, 0.102707, 0.112879, 0.121888, 0.10339, 0.12976, 0.110313, 0.11469, 0.128594]"
CC1(C)CC(=O)c2c(Br)cccc2O1,"[-0.426283, 0.404617, -0.431797, -0.360784, 0.486151, -0.470003, -0.224738, 0.13651, -0.110035, -0.190573, -0.021904, -0.226924, 0.293657, -0.28343, 0.126029, 0.128157, 0.12761, 0.124764, 0.134626, 0.131839, 0.137924, 0.138158, 0.124655, 0.116557, 0.135218]"
Fc1c(NO)nc(=O)n(C2OC(CO)C(O)C2)c1,"[-0.127499, 0.071243, 0.289426, -0.182687, -0.388874, -0.547977, 0.63643, -0.589109, -0.167111, 0.300046, -0.336472, 0.089361, 0.04879, -0.553961, 0.203611, -0.565972, -0.279166, -0.029902, 0.291117, 0.372908, 0.067939, 0.052527, 0.062827, 0.075438, 0.383762, 0.053478, 0.384848, 0.118282, 0.129333, 0.137363]"
CC(C)(N)C(=O)Nc1ccc(Br)s1,"[-0.401866, 0.279883, -0.403983, -0.713805, 0.470512, -0.504713, -0.380715, 0.175916, -0.239029, -0.152516, -0.016498, -0.073863, 0.044482, 0.125855, 0.127331, 0.115309, 0.116264, 0.126587, 0.127802, 0.292817, 0.292521, 0.30999, 0.141323, 0.140396]"
O=C(OCC1N=C(N)N2C3(N=C(N)NC13)C(O)(O)CC2)N,"[-0.615719, 0.786827, -0.328432, 0.027394, 0.11344, -0.589796, 0.541041, -0.709057, -0.29847, 0.211128, -0.65639, 0.603265, -0.694877, -0.485644, 0.039419, 0.513504, -0.595089, -0.607132, -0.287423, 0.014084, -0.750717, 0.076154, 0.079958, 0.054993, 0.334409, 0.333146, 0.345732, 0.341047, 0.298786, 0.069569, 0.375338, 0.391964, 0.113038, 0.11185, 0.069754, 0.05416, 0.360871, 0.357871]"
OCC(O)CNCc1cccc(Br)n1,"[-0.547765, 0.037943, 0.170561, -0.56636, -0.069433, -0.407183, -0.05771, 0.264497, -0.187942, -0.012464, -0.194666, 0.267057, -0.144307, -0.396458, 0.366279, 0.049103, 0.074729, 0.059007, 0.37503, 0.066021, 0.079507, 0.241557, 0.065505, 0.093431, 0.117294, 0.119807, 0.136962]"
CC[C@]12CCCN3CC[C@]4(c5ccccc5N[C@H]4[C@H](C(=O)O)C1)[C@H]23,"[-0.32206, -0.12863, 0.098572, -0.172424, -0.135785, -0.018819, -0.247391, -0.02195, -0.199666, -0.002672, -0.010365, -0.138158, -0.123881, -0.103712, -0.185481, 0.174023, -0.472596, 0.11097, -0.164044, 0.684093, -0.579628, -0.534092, -0.19501, 0.037315, 0.099013, 0.100403, 0.10343, 0.071457, 0.066715, 0.07399, 0.07892, 0.079421, 0.072598, 0.038951, 0.055733, 0.064819, 0.070946, 0.091599, 0.084388, 0.096841, 0.101626, 0.101729, 0.121184, 0.274695, 0.051227, 0.101747, 0.421342, 0.09019, 0.089347, 0.049081]"
COC1=CCC=C(OC)C1C(=O)Nc1ccccc1,"[-0.124168, -0.216152, 0.220676, -0.293969, -0.044718, -0.292218, 0.218874, -0.216852, -0.123273, -0.242569, 0.560944, -0.519714, -0.424079, 0.25222, -0.202296, -0.077914, -0.13181, -0.083088, -0.21109, 0.105887, 0.091594, 0.09401, 0.113864, 0.079996, 0.08013, 0.113292, 0.10491, 0.091618, 0.094463, 0.11183, 0.309335, 0.129053, 0.105517, 0.103193, 0.103871, 0.118633]"
CCC1CC(C(=O)Nc2ccnn2Cc2ccsc2)CCO1,"[-0.319518, -0.156647, 0.209512, -0.226795, -0.093195, 0.552502, -0.504756, -0.435283, 0.264954, -0.342473, 0.005888, -0.356302, 0.067863, -0.063589, 0.055988, -0.184788, -0.187089, 0.126831, -0.234981, -0.185299, 0.083743, -0.321889, 0.096888, 0.096015, 0.098027, 0.081212, 0.075242, 0.03742, 0.087754, 0.098215, 0.081771, 0.27399, 0.154945, 0.118483, 0.094095, 0.116954, 0.132443, 0.16139, 0.165066, 0.090009, 0.077561, 0.041793, 0.066051]"
CCc1n[nH]c(S(=O)Cc2cc(Cl)ccc2Cl)n1,"[-0.311017, -0.15277, 0.346821, -0.334546, -0.136041, 0.175272, 0.549312, -0.578598, -0.289998, 0.081472, -0.187622, 0.156047, -0.130427, -0.135079, -0.128503, 0.092684, -0.113238, -0.471961, 0.105395, 0.106152, 0.106426, 0.103132, 0.100656, 0.342954, 0.135383, 0.150425, 0.143606, 0.135828, 0.138235]"
Cc1ccnc(N(CC(C)C(=O)O)C(=O)C2CCCO2)c1,"[-0.374365, 0.21291, -0.224389, 0.108871, -0.410673, 0.330168, -0.230875, -0.023874, -0.090993, -0.33974, 0.676032, -0.579744, -0.545655, 0.457659, -0.538516, 0.099149, -0.173093, -0.149527, 0.072313, -0.292928, -0.243974, 0.124795, 0.121459, 0.125134, 0.121659, 0.082703, 0.083739, 0.088145, 0.101679, 0.115127, 0.118263, 0.109966, 0.429522, 0.072576, 0.084353, 0.093909, 0.080757, 0.081358, 0.041038, 0.060219, 0.124844]"
Cc1ccc(C(=O)CSc2ncc(CO)n2C2CCCC2)cc1,"[-0.382392, 0.183365, -0.164582, -0.092338, -0.063043, 0.469363, -0.45498, -0.261577, -0.073529, 0.212697, -0.434289, -0.096618, 0.026126, 0.072414, -0.537202, -0.095938, 0.143289, -0.186252, -0.117592, -0.120797, -0.182149, -0.082201, -0.163438, 0.125609, 0.123246, 0.121587, 0.114343, 0.108998, 0.143921, 0.135922, 0.122673, 0.075749, 0.063465, 0.363055, 0.062161, 0.086141, 0.083424, 0.068435, 0.072065, 0.071635, 0.067478, 0.083467, 0.08058, 0.112221, 0.115491]"
CCCc1nn(CCc2ccccn2)c(N)c1CC,"[-0.3286, -0.06911, -0.171498, 0.155061, -0.41466, 0.017372, -0.017388, -0.231129, 0.273418, -0.184001, -0.028483, -0.163987, 0.093531, -0.393002, 0.25086, -0.664046, -0.203784, -0.065087, -0.323555, 0.095785, 0.100337, 0.097738, 0.062152, 0.069996, 0.082574, 0.091825, 0.097864, 0.072816, 0.107318, 0.089583, 0.106174, 0.105223, 0.115205, 0.082648, 0.329405, 0.321858, 0.064152, 0.077086, 0.100805, 0.102648, 0.094898]"
s1c2c(cccc2)cc1C(N(O)C(=O)NCC(=O)N)C,"[-0.017608, 0.011213, 0.064355, -0.137363, -0.109707, -0.101228, -0.134982, -0.22494, -0.000581, 0.131443, -0.101692, -0.433025, 0.587472, -0.563511, -0.419258, -0.099035, 0.614676, -0.596582, -0.699543, -0.377438, 0.11477, 0.10355, 0.107322, 0.118074, 0.138128, 0.076205, 0.370195, 0.314209, 0.102714, 0.11404, 0.33623, 0.346177, 0.122713, 0.12295, 0.120059]"
O=c1c2c(oc(CO)c1)C(c1oc(C)cc1)C(C#N)=C(N)O2,"[-0.496459, 0.412436, -0.003753, 0.150395, -0.157502, 0.258077, 0.037018, -0.521125, -0.364095, -0.079659, 0.174813, -0.204695, 0.283435, -0.413705, -0.278003, -0.240495, -0.264268, 0.303491, -0.487853, 0.444169, -0.655449, -0.175465, 0.104208, 0.079892, 0.37642, 0.167048, 0.123853, 0.133959, 0.140514, 0.135678, 0.148848, 0.147766, 0.364263, 0.356243]"
CC(=O)OC1(c2ccccc2)C(=O)c2ccccc2C1=O,"[-0.499619, 0.692607, -0.51318, -0.31436, 0.04912, 0.031584, -0.123994, -0.088261, -0.097891, -0.092959, -0.120842, 0.378054, -0.40357, -0.043444, -0.073327, -0.063484, -0.064534, -0.073021, -0.046855, 0.3699, -0.399539, 0.153165, 0.164132, 0.161605, 0.109466, 0.102132, 0.103791, 0.106189, 0.11164, 0.125256, 0.117058, 0.118945, 0.124235]"
CC(C)(C#N)N(C1CC1)S(=O)(=O)c1sccc1Br,"[-0.420008, 0.318279, -0.410322, 0.251794, -0.426287, -0.386247, 0.099239, -0.233048, -0.248438, 1.130687, -0.551591, -0.557927, -0.263573, 0.207836, -0.129445, -0.151439, 0.117235, -0.038768, 0.141096, 0.141201, 0.133542, 0.139071, 0.138204, 0.133, 0.058204, 0.127272, 0.122475, 0.117744, 0.117749, 0.171529, 0.150937]"
CC1(CCc2ccc(O)cc2)NC(=O)c2ccccc2N1,"[-0.44989, 0.434526, -0.231873, -0.154821, 0.068303, -0.12871, -0.224404, 0.321616, -0.509268, -0.260099, -0.124451, -0.483775, 0.55167, -0.59593, -0.168451, -0.069304, -0.15427, -0.05506, -0.228189, 0.249318, -0.457204, 0.125706, 0.130938, 0.125227, 0.093574, 0.096952, 0.084139, 0.082664, 0.111614, 0.132171, 0.399625, 0.125175, 0.107914, 0.313322, 0.114225, 0.105285, 0.105649, 0.122217, 0.293868]"
CCN(c1ccc(C(=O)NCC2CCCO2)cc1)S(C)(=O)=O,"[-0.360633, 0.043648, -0.35816, 0.200852, -0.182667, -0.089098, -0.052049, 0.524428, -0.568787, -0.412606, -0.050993, 0.181688, -0.190819, -0.154074, 0.073678, -0.329596, -0.102335, -0.173709, 1.216855, -0.526221, -0.582262, -0.588681, 0.108669, 0.114537, 0.117477, 0.082682, 0.075193, 0.131643, 0.118025, 0.28623, 0.094364, 0.076128, 0.046966, 0.090328, 0.085657, 0.077631, 0.08055, 0.03926, 0.056456, 0.110353, 0.12509, 0.183744, 0.1954, 0.185159]"
CCCNC(=O)[C@@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1,"[-0.324585, -0.100484, 0.036855, -0.394235, 0.512126, -0.564431, 0.014289, -0.681194, 0.155252, -0.572465, 0.075347, -0.135197, -0.106015, 0.043017, 0.585315, -0.399597, -0.400544, -0.108677, -0.107285, 0.102437, 0.102283, 0.103479, 0.073895, 0.074459, 0.067249, 0.065791, 0.281846, 0.093721, 0.291498, 0.295341, 0.046614, 0.368089, 0.118209, 0.130481, 0.131931, 0.125184]"
OC[C@H]1O[C@H](N2CN=C3C=C(Cl)C(Cl)=C[C@H]23)[C@H](O)[C@@H]1O,"[-0.538192, 0.056619, 0.083896, -0.319498, 0.200633, -0.29728, 0.086218, -0.405414, 0.247422, -0.232868, 0.135073, -0.078814, 0.070613, -0.106182, -0.142478, 0.067949, 0.107938, -0.527182, 0.119514, -0.542165, 0.365713, 0.076622, 0.060352, 0.06386, 0.047193, 0.089885, 0.07853, 0.154623, 0.128903, 0.087953, 0.073331, 0.367696, 0.081367, 0.33817]"
CCC1(C(=O)NCC2CC(O)CN2Cc2ccccc2)CCC1,"[-0.328593, -0.114163, 0.029217, 0.510738, -0.541745, -0.401749, -0.028091, 0.099452, -0.255205, 0.262779, -0.596573, -0.085579, -0.221122, -0.07336, 0.076802, -0.129782, -0.080004, -0.11235, -0.10306, -0.149227, -0.181067, -0.12264, -0.185689, 0.096793, 0.103918, 0.09929, 0.075598, 0.076551, 0.279137, 0.066284, 0.078721, 0.047859, 0.089433, 0.089135, 0.019826, 0.382541, 0.06893, 0.069963, 0.075492, 0.051912, 0.101275, 0.099819, 0.097277, 0.096988, 0.102732, 0.082565, 0.080276, 0.072209, 0.072775, 0.080461, 0.073252]"
Cn1nc(Br)c2cc(C(=O)O)cnc12,"[-0.241179, 0.151446, -0.3098, 0.136135, -0.05402, -0.106581, -0.018898, -0.146581, 0.65071, -0.56411, -0.539412, 0.12971, -0.369877, 0.240629, 0.127672, 0.133399, 0.128181, 0.127805, 0.424365, 0.100407]"
CC1(CS(=O)(=O)CCS(=O)(=O)O)COC(=O)N1Cl,"[-0.444566, 0.275702, -0.391395, 1.143903, -0.586372, -0.586625, -0.289918, -0.297488, 1.311791, -0.580029, -0.601588, -0.63524, -0.023287, -0.271167, 0.662846, -0.53221, -0.248277, 0.005862, 0.134522, 0.142947, 0.147336, 0.16068, 0.153867, 0.155036, 0.1571, 0.171357, 0.166408, 0.470161, 0.10571, 0.122934]"
CCNCc1cnc(N2CCOCC2(C)C)c(Cl)c1,"[-0.353568, 0.069464, -0.43258, -0.021664, 0.041839, 0.04582, -0.361814, 0.270049, -0.274549, -0.059732, 0.05186, -0.293203, -0.009323, 0.283982, -0.419107, -0.409679, 0.037022, -0.088355, -0.161195, 0.106871, 0.107557, 0.100786, 0.060659, 0.029637, 0.237496, 0.076412, 0.04954, 0.092054, 0.089584, 0.058426, 0.065659, 0.048503, 0.079383, 0.056369, 0.110903, 0.107456, 0.113348, 0.119751, 0.11336, 0.125465, 0.135512]"
C[C@H]1CN(CCCn2c3ccccc3c3ccccc23)C[C@H](C)N1C,"[-0.381457, 0.146673, -0.092341, -0.193347, -0.02704, -0.177191, -0.015742, -0.098668, 0.126599, -0.201499, -0.09392, -0.140454, -0.119376, -0.037105, -0.038844, -0.115002, -0.141893, -0.094091, -0.193724, 0.12616, -0.095482, 0.139067, -0.390711, -0.227443, -0.227899, 0.10887, 0.112541, 0.115345, 0.040215, 0.06868, 0.05535, 0.042047, 0.0689, 0.081769, 0.087581, 0.072257, 0.085636, 0.115876, 0.102582, 0.100209, 0.110202, 0.108212, 0.101727, 0.103266, 0.110919, 0.067929, 0.070762, 0.045025, 0.107391, 0.107147, 0.107062, 0.069362, 0.096956, 0.100917]"
CS(=O)(=O)c1ccc(-c2cccc(NC(=O)C3CCCO3)c2)nn1,"[-0.52457, 1.135147, -0.590425, -0.605699, 0.010775, -0.05229, -0.11042, 0.19536, 0.038197, -0.125566, -0.06858, -0.171114, 0.229694, -0.458496, 0.511153, -0.554672, 0.08433, -0.172981, -0.150926, 0.069591, -0.303502, -0.213661, -0.192833, -0.157183, 0.187755, 0.202026, 0.182341, 0.141835, 0.136665, 0.113299, 0.116, 0.129908, 0.326855, 0.065069, 0.088911, 0.083024, 0.081344, 0.08354, 0.063989, 0.046997, 0.129114]"
O=C1c2c(O)cccc2[C@](O)(CC=C)c2c(O)cccc21,"[-0.458056, 0.440051, -0.194055, 0.334489, -0.475674, -0.262528, -0.040516, -0.170946, 0.012535, 0.299342, -0.553197, -0.231107, -0.002555, -0.348593, -0.114505, 0.294847, -0.47136, -0.24185, -0.062448, -0.139586, -0.034498, 0.40019, 0.128906, 0.10963, 0.101929, 0.371708, 0.103353, 0.114348, 0.078689, 0.128453, 0.136873, 0.395459, 0.126217, 0.109923, 0.114531]"
Clc1ccc(C(n2cncn2)n2cncn2)cc1,"[-0.129325, 0.157823, -0.147748, -0.104799, 0.00411, 0.123449, 0.055801, 0.107571, -0.408004, 0.157161, -0.315764, 0.071185, 0.106579, -0.406501, 0.151578, -0.319697, -0.101441, -0.145964, 0.137326, 0.113516, 0.122205, 0.130835, 0.127057, 0.127749, 0.127749, 0.120963, 0.136586]"
CC(NC1CCCCC1)(C(N)=O)C1CCCCC1,"[-0.39509, 0.136261, -0.464562, 0.167014, -0.184835, -0.124502, -0.128618, -0.113084, -0.186116, 0.547478, -0.69079, -0.569139, -0.023191, -0.156388, -0.118663, -0.115192, -0.117076, -0.147758, 0.124875, 0.114342, 0.114197, 0.233935, 0.035823, 0.074303, 0.070744, 0.064227, 0.060947, 0.066486, 0.060145, 0.064541, 0.061737, 0.076442, 0.081362, 0.343119, 0.334819, 0.043674, 0.072339, 0.073382, 0.067097, 0.065403, 0.060305, 0.057201, 0.062316, 0.059568, 0.069253, 0.071668]"
CC(C#N)(NC(=O)CC1C=CCC1)C1CCCCC1,"[-0.405951, 0.262861, 0.251464, -0.435993, -0.479167, 0.593521, -0.568305, -0.301288, 0.066076, -0.174285, -0.113588, -0.117963, -0.146111, -0.046454, -0.144787, -0.125617, -0.120623, -0.114046, -0.158914, 0.143033, 0.129031, 0.138611, 0.306605, 0.105073, 0.121005, 0.057491, 0.107645, 0.0987, 0.071281, 0.073115, 0.075411, 0.075523, 0.0674, 0.084242, 0.067288, 0.072705, 0.064611, 0.06434, 0.062927, 0.067832, 0.069712, 0.078836, 0.076756]"
Cn1cc(CC(N)C2CCCc3ccccc32)cn1,"[-0.254444, 0.224893, -0.173847, 0.007819, -0.205771, 0.193647, -0.68495, -0.056977, -0.158137, -0.12155, -0.16135, 0.058233, -0.165569, -0.113565, -0.115518, -0.134982, 0.029411, -0.08942, -0.350578, 0.117055, 0.117181, 0.133712, 0.135564, 0.093974, 0.09137, 0.011957, 0.285102, 0.265352, 0.067774, 0.070745, 0.069631, 0.068238, 0.07382, 0.078502, 0.079394, 0.100979, 0.098897, 0.098975, 0.08843, 0.126002]"
CCC[C@]1(C)CC(NC(=O)C(C#N)=NOC)=NO1,"[-0.330363, -0.059326, -0.222606, 0.340439, -0.429532, -0.315301, 0.341105, -0.411387, 0.508163, -0.477506, 0.021927, 0.272602, -0.369307, -0.110813, -0.05075, -0.165131, -0.271668, -0.159499, 0.089859, 0.102631, 0.099235, 0.060412, 0.063984, 0.08991, 0.083062, 0.126385, 0.129177, 0.126931, 0.124012, 0.124227, 0.311358, 0.114968, 0.11558, 0.127222]"
CCC(COC)NS(=O)(=O)c1c(C)sc2ccccc12,"[-0.322268, -0.141963, 0.163551, 0.021476, -0.250452, -0.13445, -0.576063, 1.197492, -0.572205, -0.599825, -0.258825, 0.152788, -0.378261, 0.022643, 0.011651, -0.138028, -0.093621, -0.093377, -0.133006, 0.06218, 0.100719, 0.104724, 0.097236, 0.08551, 0.072775, 0.053795, 0.059976, 0.057167, 0.079441, 0.078437, 0.102809, 0.295735, 0.149125, 0.134842, 0.148206, 0.122658, 0.109245, 0.106241, 0.101925]"
CSc1nc(SC)c2ncc(Br)n2n1,"[-0.352775, -0.015655, 0.303758, -0.413282, 0.167429, 0.045732, -0.363291, 0.158483, -0.352405, -0.044937, 0.047105, -0.038106, 0.154094, -0.32275, 0.140322, 0.14046, 0.159105, 0.14328, 0.158666, 0.142593, 0.142174]"
CC(C)(C)c1c(C(=O)O)sc(=O)n1CCCC#N,"[-0.390205, 0.228393, -0.386956, -0.387754, 0.112134, -0.292938, 0.684794, -0.507859, -0.539464, 0.015833, 0.41613, -0.494445, -0.118539, -0.018238, -0.142514, -0.165299, 0.337665, -0.490644, 0.126416, 0.11277, 0.124218, 0.111304, 0.11784, 0.125702, 0.123582, 0.111665, 0.124489, 0.419418, 0.096919, 0.088754, 0.090926, 0.099876, 0.133687, 0.132342]"
CCOC(=O)C(NC)c1c(F)cccc1Br,"[-0.361344, 0.125195, -0.277159, 0.569188, -0.52396, 0.000688, -0.383552, -0.17971, -0.10646, 0.280903, -0.143069, -0.229327, -0.043248, -0.169278, 0.093124, -0.10728, 0.115429, 0.115145, 0.115699, 0.067113, 0.065892, 0.070831, 0.245408, 0.099107, 0.103069, 0.070777, 0.144778, 0.117645, 0.124396]"
Cc1ccc(Cl)c2c1C1(NC(=O)c3cccnc3N1)C(=O)N2,"[-0.368058, 0.165715, -0.172361, -0.123613, 0.04082, -0.107047, 0.151085, -0.171357, 0.28125, -0.464417, 0.563292, -0.564776, -0.207434, -0.003215, -0.202963, 0.140544, -0.435501, 0.392882, -0.43521, 0.469579, -0.484132, -0.400661, 0.123539, 0.123338, 0.124658, 0.118251, 0.128498, 0.326651, 0.119862, 0.123096, 0.088229, 0.322318, 0.337138]"
Cc1ccc(S(=O)(=O)NN=Cc2ccc[n+]([O-])c2)cc1,"[-0.386945, 0.198398, -0.153435, -0.054606, -0.131357, 1.148973, -0.559931, -0.588011, -0.387545, -0.119669, -0.012967, 0.057392, -0.156178, -0.098905, -0.075675, 0.387203, -0.558289, -0.105001, -0.064635, -0.152008, 0.125629, 0.126223, 0.131517, 0.124597, 0.122326, 0.320728, 0.100704, 0.122218, 0.131983, 0.132839, 0.128498, 0.123607, 0.122319]"
CC(C)OC(C)C(=O)N(Cc1cocn1)Cc1cocn1,"[-0.422326, 0.312952, -0.412222, -0.336573, 0.148658, -0.395432, 0.451936, -0.523476, -0.180434, -0.070312, 0.128797, -0.048122, -0.148403, 0.202337, -0.412645, -0.063149, 0.128336, -0.039908, -0.148451, 0.205991, -0.419854, 0.119818, 0.11895, 0.132013, 0.024257, 0.11886, 0.115531, 0.112806, 0.051145, 0.123376, 0.11313, 0.125239, 0.084363, 0.091716, 0.140752, 0.124696, 0.113571, 0.080386, 0.129013, 0.122683]"
COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C,"[-0.125807, -0.246563, 0.573371, -0.532279, -0.154955, 0.085863, 0.018343, -0.21654, 0.070507, -0.142245, -0.11186, -0.104076, -0.138047, 0.011507, -0.006066, -0.215753, 0.117767, -0.184157, -0.175932, 0.099452, -0.231577, -0.225079, 0.111578, 0.102475, 0.103808, 0.13645, 0.114466, 0.104207, 0.106392, 0.117867, 0.097124, 0.098832, 0.061272, 0.082571, 0.078723, 0.084085, 0.077508, 0.074792, 0.079304, 0.103176, 0.099495]"
CCC(C(=O)Nn1cnnc1)n1cc(C(C)=O)c2ccccc12,"[-0.324171, -0.117869, -0.010191, 0.491838, -0.482031, -0.350136, 0.140873, 0.025474, -0.25642, -0.266363, 0.053951, -0.052654, -0.019869, -0.195792, 0.523205, -0.454006, -0.530555, 0.00519, -0.131653, -0.110082, -0.093859, -0.178735, 0.101509, 0.104781, 0.11445, 0.103721, 0.097189, 0.087802, 0.112263, 0.320795, 0.147931, 0.151191, 0.130527, 0.144577, 0.139961, 0.142435, 0.101821, 0.104769, 0.11091, 0.117223]"
O=C(O)C#CC(O)(c1ccccc1)c1ccccc1,"[-0.551342, 0.736363, -0.541857, -0.224369, -0.030296, 0.301852, -0.537966, -0.004159, -0.123325, -0.091475, -0.099734, -0.089884, -0.129067, 0.025866, -0.131227, -0.089411, -0.098417, -0.10011, -0.121241, 0.427818, 0.388606, 0.112592, 0.109174, 0.106221, 0.10745, 0.10672, 0.107041, 0.104645, 0.103148, 0.107363, 0.11902]"
CON=C(C(=O)Nn1cn[n+](CC(=O)O)c1)c1csc(N)n1,"[-0.165596, -0.059684, -0.156014, 0.006621, 0.521728, -0.470911, -0.346652, 0.163874, 0.099849, -0.245417, 0.199595, -0.208452, 0.682333, -0.542362, -0.514541, 0.073012, 0.167998, -0.250587, 0.066065, 0.398813, -0.627221, -0.485516, 0.113115, 0.114122, 0.120716, 0.289681, 0.195368, 0.173561, 0.169458, 0.445622, 0.193708, 0.172055, 0.352155, 0.353503]"
O=S(=O)(N1CCOCC1)N1CCc2cccc(F)c21,"[-0.554192, 1.178857, -0.570241, -0.303769, -0.058158, 0.038072, -0.293625, 0.040967, -0.054338, -0.300929, 0.003621, -0.169701, 0.060274, -0.17505, -0.087584, -0.231771, 0.21359, -0.132008, 0.032411, 0.080744, 0.095466, 0.055859, 0.088074, 0.056607, 0.08633, 0.077065, 0.099822, 0.074438, 0.079305, 0.102558, 0.101436, 0.116313, 0.108493, 0.141066]"
CC(C)C(=O)c1c(Br)cnn1C1CC1,"[-0.344366, -0.001978, -0.349698, 0.425344, -0.421412, -0.057062, -0.04148, -0.066432, -0.061997, -0.28263, 0.142303, 0.053518, -0.255686, -0.226614, 0.110302, 0.103338, 0.122338, 0.075835, 0.110487, 0.11194, 0.108311, 0.139922, 0.094237, 0.131015, 0.124905, 0.129616, 0.125943]"
CSc1ccccc1-n1ccnc1-c1cn(C2CCNCC2)nn1,"[-0.3419, -0.088116, -0.001009, -0.117968, -0.083305, -0.077834, -0.140572, 0.134688, -0.058711, -0.111925, -0.035955, -0.433909, 0.233641, 0.045628, -0.12608, 0.10943, 0.114703, -0.212433, 0.008848, -0.440257, 0.024918, -0.21412, -0.150373, -0.234428, 0.133825, 0.149823, 0.115495, 0.110658, 0.11107, 0.113745, 0.129108, 0.134715, 0.119835, 0.149509, 0.069757, 0.09924, 0.086904, 0.065714, 0.067137, 0.228412, 0.070278, 0.062701, 0.088448, 0.090663]"
CCCC1C(CC)C(NC)C(C#N)(C#N)C1(C#N)C#N,"[-0.322814, -0.079674, -0.168895, -0.035028, -0.056491, -0.115379, -0.321912, 0.084968, -0.379779, -0.175221, 0.023643, 0.250933, -0.352611, 0.257462, -0.354372, 0.052211, 0.256033, -0.348683, 0.249121, -0.353457, 0.106749, 0.103629, 0.105566, 0.071011, 0.060889, 0.100055, 0.087786, 0.090387, 0.08398, 0.082588, 0.073894, 0.101313, 0.105127, 0.114333, 0.053078, 0.253128, 0.110434, 0.103941, 0.082059]"
NCC(c1csc(Br)c1)C1CCC1,"[-0.688864, 0.039266, -0.074853, 0.096363, -0.250467, 0.084554, 0.007542, -0.06548, -0.225531, 0.008864, -0.167984, -0.127302, -0.173515, 0.274436, 0.279396, 0.060963, 0.062205, 0.069588, 0.15819, 0.142411, 0.05454, 0.073645, 0.075685, 0.068516, 0.070141, 0.073504, 0.074189]"
CC(C1=C(O)CC(C)(C)CC1=O)C1C(=O)OC(C)(C)OC1=O,"[-0.37142, 0.105588, -0.247426, 0.359624, -0.46635, -0.298456, 0.255248, -0.389904, -0.385483, -0.310936, 0.457201, -0.509464, -0.327713, 0.627586, -0.498695, -0.361225, 0.565856, -0.479957, -0.456162, -0.364378, 0.63213, -0.492016, 0.11401, 0.110213, 0.113782, 0.071298, 0.403975, 0.118346, 0.108561, 0.115294, 0.104306, 0.110891, 0.107647, 0.112743, 0.107618, 0.11196, 0.117014, 0.153202, 0.150111, 0.149839, 0.143509, 0.145909, 0.143657, 0.142469]"
Oc1cc(OC(F)(F)F)c2c(c1)C(c1ccco1)NCC2,"[-0.503534, 0.354062, -0.336395, 0.239538, -0.390323, 0.967236, -0.260097, -0.257827, -0.263217, -0.052212, 0.064959, -0.316864, 0.066872, 0.167065, -0.257657, -0.205153, 0.01393, -0.150595, -0.439615, 0.020117, -0.168354, 0.411139, 0.157093, 0.12487, 0.058695, 0.148872, 0.139272, 0.118808, 0.25354, 0.074389, 0.040371, 0.08774, 0.093274]"
CCn1nccc1C(=O)N1CCCC2(C=Cc3ccccc3O2)CC1,"[-0.350105, -0.009391, 0.163114, -0.324931, -0.020173, -0.2554, -0.017376, 0.447563, -0.5594, -0.168634, -0.017515, -0.132854, -0.216194, 0.301958, -0.203751, -0.115575, -0.023661, -0.123002, -0.145545, -0.072151, -0.227919, 0.242495, -0.283991, -0.235815, -0.004819, 0.109454, 0.114616, 0.120287, 0.093839, 0.090494, 0.122034, 0.149818, 0.073043, 0.064615, 0.082364, 0.091667, 0.091963, 0.096121, 0.117352, 0.119039, 0.108094, 0.10407, 0.1025, 0.130708, 0.102857, 0.107123, 0.097933, 0.06308]"
S1/C(=C\c2ccc(OC)cc2)C(=O)N=C1c1c[n+](C)ccc1,"[-0.024931, -0.1234, -0.031504, 0.048387, -0.094844, -0.231497, 0.277324, -0.200357, -0.131136, -0.205989, -0.102907, 0.549833, -0.454078, -0.430879, 0.214392, 0.023535, 0.02214, 0.183178, -0.268332, 0.05293, -0.093837, 0.009406, 0.132635, 0.12149, 0.128614, 0.100812, 0.115466, 0.100913, 0.136606, 0.108135, 0.144636, 0.154134, 0.153288, 0.154078, 0.149819, 0.160409, 0.15153]"
O=C(O)c1nn(-c2nc(-c3ccc4c(c3)CCC4)cs2)c(=O)[nH]1,"[-0.515859, 0.609018, -0.513045, 0.169584, -0.280078, -0.005719, 0.244793, -0.41365, 0.192965, 0.027657, -0.139562, -0.157756, 0.061781, 0.066104, -0.196052, -0.163891, -0.112328, -0.164618, -0.276745, 0.079524, 0.610917, -0.557543, -0.384058, 0.439926, 0.106043, 0.115876, 0.117817, 0.085454, 0.084033, 0.070363, 0.069643, 0.084436, 0.084213, 0.182987, 0.377768]"
ClCC(=O)[C@@H](NC(=O)C)CSCC=C(C)C,"[-0.111852, -0.179131, 0.43164, -0.41998, 0.040735, -0.451724, 0.635914, -0.592323, -0.479867, -0.204158, -0.127224, -0.126962, -0.218314, 0.203584, -0.386805, -0.37187, 0.13769, 0.141319, 0.078635, 0.308767, 0.140021, 0.155645, 0.152163, 0.124902, 0.11738, 0.10655, 0.096965, 0.097465, 0.114272, 0.118194, 0.118248, 0.114371, 0.116984, 0.118766]"
O=C(O)C(C1NCCS1)N1Cc2ccccc2C1,"[-0.560725, 0.644884, -0.542951, -0.092834, 0.122253, -0.433763, 0.028192, -0.151083, -0.248223, -0.180641, -0.078596, 0.042441, -0.148305, -0.116704, -0.113654, -0.151496, 0.043662, -0.078174, 0.435541, 0.097264, 0.064145, 0.260491, 0.090252, 0.066382, 0.100558, 0.113133, 0.078342, 0.088827, 0.116212, 0.10958, 0.109155, 0.116321, 0.08019, 0.089323]"
N#Cc1c(C2CCOC2)cc(-c2c(F)cccc2F)nc1N,"[-0.457757, 0.294276, -0.182686, 0.139685, -0.036718, -0.183871, 0.066339, -0.304638, 0.041422, -0.295841, 0.300832, -0.219869, 0.297761, -0.142915, -0.255002, -0.02383, -0.255634, 0.293833, -0.144665, -0.468322, 0.453462, -0.652911, 0.077066, 0.095279, 0.092485, 0.041944, 0.067343, 0.07361, 0.051637, 0.130843, 0.145692, 0.114567, 0.144901, 0.352038, 0.349644]"
CCNc1nc(NCC(C#N)CC)nc(SC)n1,"[-0.358812, 0.087721, -0.389866, 0.574371, -0.635779, 0.578216, -0.395519, -0.003104, -0.044844, 0.304104, -0.476409, -0.097096, -0.331138, -0.558027, 0.399713, -0.04828, -0.347976, -0.545446, 0.111341, 0.111895, 0.119167, 0.058396, 0.063817, 0.304004, 0.305025, 0.093012, 0.089696, 0.108875, 0.08886, 0.082084, 0.109126, 0.107529, 0.105757, 0.138183, 0.153717, 0.137688]"
Cc1sc(C(=O)C(C)CN(C)C)cc1Br,"[-0.359173, 0.050249, 0.066732, -0.089812, 0.444596, -0.457527, -0.070474, -0.346235, -0.062838, -0.141117, -0.226512, -0.22967, -0.180487, 0.018215, -0.089432, 0.138081, 0.131894, 0.133189, 0.082986, 0.124738, 0.117092, 0.103738, 0.063209, 0.074594, 0.103631, 0.083612, 0.096343, 0.077222, 0.101912, 0.098685, 0.142558]"
CC(=O)Nc1ncc(CN2CCC(F)(c3ccccc3)CC2)s1,"[-0.47571, 0.669597, -0.576953, -0.431684, 0.316316, -0.401885, -0.047704, -0.01876, -0.047701, -0.181606, -0.025332, -0.259391, 0.318578, -0.237493, -0.001346, -0.140455, -0.091491, -0.106659, -0.093076, -0.126547, -0.251635, -0.008657, -0.047773, 0.153302, 0.148183, 0.153911, 0.328994, 0.119853, 0.086439, 0.076655, 0.063017, 0.078674, 0.111459, 0.099087, 0.105901, 0.10212, 0.104226, 0.105496, 0.104303, 0.110661, 0.104959, 0.047531, 0.062594]"
CC1(C)CN(Cn2cc(Br)cn2)CCO1,"[-0.431865, 0.366119, -0.421479, -0.130371, -0.194672, 0.038999, 0.151595, -0.123755, -0.010425, -0.097081, -0.062578, -0.314809, -0.081019, 0.05145, -0.331432, 0.122884, 0.107232, 0.126436, 0.12116, 0.122706, 0.117171, 0.065292, 0.092775, 0.081988, 0.086897, 0.145302, 0.135448, 0.058646, 0.082713, 0.052863, 0.071811]"
CN(C)CCn1c(C(C)(C)C)c(C(=O)O)sc1=O,"[-0.229491, -0.130404, -0.230935, -0.06178, -0.041038, -0.132595, 0.116783, 0.232456, -0.384506, -0.390644, -0.385663, -0.291431, 0.685481, -0.504103, -0.54649, 9.9e-05, 0.425707, -0.487604, 0.103128, 0.079871, 0.100529, 0.100357, 0.097858, 0.078537, 0.066634, 0.075943, 0.080989, 0.090461, 0.122771, 0.115529, 0.122424, 0.111896, 0.123574, 0.122436, 0.114845, 0.122552, 0.107196, 0.418629]"
O=C1/C(=C\O)[C@]2(C)[C@@H]([C@]3(C)[C@H](C[C@]([C@@H](O)CO)(C)CC3)CC2)CC1,"[-0.5285, 0.463243, -0.256644, 0.215082, -0.439615, 0.164542, -0.385907, -0.074295, 0.135018, -0.380522, -0.018578, -0.214335, 0.131617, 0.163509, -0.556211, 0.04162, -0.553709, -0.375507, -0.161257, -0.183425, -0.138513, -0.185663, -0.139755, -0.248013, 0.087244, 0.383142, 0.105783, 0.107401, 0.105939, 0.055472, 0.109055, 0.108314, 0.107807, 0.048835, 0.072253, 0.07055, 0.033115, 0.367309, 0.057887, 0.053032, 0.373899, 0.109583, 0.105863, 0.104344, 0.070695, 0.081047, 0.068826, 0.074635, 0.069306, 0.074064, 0.068571, 0.069324, 0.081445, 0.078643, 0.108439, 0.113997]"
O=C(NCC1(N2CCOCC2)CCSC1)Nc1ccccn1,"[-0.587095, 0.681103, -0.458204, -0.042774, 0.206068, -0.227231, -0.070325, 0.043505, -0.293496, 0.05102, -0.078956, -0.188248, -0.127962, -0.14936, -0.220496, -0.486017, 0.409984, -0.244521, -0.024187, -0.194072, 0.111977, -0.443952, 0.278659, 0.068278, 0.088368, 0.069242, 0.065459, 0.047669, 0.080987, 0.051872, 0.061377, 0.059322, 0.091044, 0.10006, 0.091778, 0.107466, 0.092171, 0.101645, 0.112747, 0.316738, 0.138233, 0.11353, 0.113634, 0.082959]"
Cc1c(Cl)cccc1C(=CC(=O)O)C(F)(F)F,"[-0.369444, 0.071343, 0.096378, -0.117226, -0.15495, -0.072307, -0.141787, 0.020325, -0.056252, -0.230235, 0.675596, -0.535058, -0.549728, 0.762574, -0.240553, -0.242947, -0.246993, 0.129327, 0.119432, 0.127266, 0.127425, 0.116297, 0.11838, 0.163584, 0.429552]"
CCC(C)C(CO)Nc1ncnc2c1c(Br)nn2C,"[-0.328531, -0.106029, 0.021299, -0.360993, 0.085154, 0.069726, -0.556299, -0.379236, 0.43255, -0.477595, 0.287038, -0.475087, 0.275873, -0.263795, 0.157863, -0.050462, -0.335186, 0.153747, -0.240428, 0.102257, 0.097826, 0.098828, 0.074816, 0.063453, 0.057869, 0.11101, 0.113347, 0.104425, 0.070309, 0.049729, 0.068348, 0.335951, 0.27236, 0.083681, 0.129556, 0.123431, 0.133191]"
N#Cc1c(Br)nc(-c2ccccc2)c(C#N)c1N,"[-0.421476, 0.287726, -0.167517, 0.265675, -0.061321, -0.395296, 0.260073, 0.018717, -0.118715, -0.08419, -0.086868, -0.091649, -0.114863, -0.175115, 0.288089, -0.430978, 0.339403, -0.592844, 0.114385, 0.108959, 0.10873, 0.11098, 0.118093, 0.359354, 0.360649]"
FC(F)(F)c1c(C#N)ccc(NC(=O)C2(C)NN=C(CC)C2)c1,"[-0.243165, 0.759147, -0.241212, -0.242818, -0.1207, 0.026629, 0.262177, -0.424056, -0.070419, -0.169746, 0.278857, -0.407074, 0.505464, -0.486029, 0.172371, -0.407904, -0.297477, -0.290857, 0.22113, -0.142372, -0.318889, -0.269881, -0.184861, 0.138519, 0.143529, 0.309813, 0.117791, 0.134011, 0.129767, 0.260167, 0.091192, 0.087959, 0.107751, 0.106324, 0.100244, 0.109079, 0.116337, 0.139199]"
O=C(NCCC1=CN=C2C=CC=CC12)c1cccnc1,"[-0.553327, 0.527053, -0.423456, 0.0406, -0.192927, 0.04169, -0.050991, -0.395084, 0.251509, -0.186474, -0.05884, -0.127929, -0.092279, -0.092936, -0.091857, -0.066262, -0.14242, 0.098129, -0.336132, 0.087804, 0.300512, 0.0814, 0.070447, 0.098232, 0.090841, 0.118197, 0.12598, 0.109009, 0.107485, 0.101463, 0.135475, 0.116595, 0.124234, 0.087433, 0.096827]"
CC(=O)NC1CCc2ncn(C3CCCCN3)c2C1,"[-0.470529, 0.639517, -0.631882, -0.467923, 0.187334, -0.188791, -0.158303, 0.108584, -0.481962, 0.084566, -0.082727, 0.253188, -0.203355, -0.108586, -0.150116, 0.028739, -0.465105, 0.025401, -0.237754, 0.155218, 0.133652, 0.151621, 0.310172, 0.060206, 0.088651, 0.081488, 0.093899, 0.081045, 0.102758, 0.044873, 0.087188, 0.08696, 0.070978, 0.071956, 0.080203, 0.071289, 0.061733, 0.036801, 0.26863, 0.082915, 0.097466]"
O=C(O)CC(Oc1cccc(Br)c1)C(F)(F)F,"[-0.545719, 0.703965, -0.551664, -0.331709, 0.041062, -0.247856, 0.278357, -0.20755, -0.0451, -0.177534, 0.146416, -0.132915, -0.2782, 0.724433, -0.231027, -0.259633, -0.239291, 0.424007, 0.152407, 0.150404, 0.102503, 0.137049, 0.117038, 0.127066, 0.14349]"
CCc1c[nH]c(S(=O)(=O)Cc2nnsc2Cl)n1,"[-0.320861, -0.125558, 0.185519, -0.105898, -0.226117, 0.105348, 1.063551, -0.582642, -0.575498, -0.339052, 0.129497, -0.116759, -0.158864, 0.175325, -0.014799, 0.033944, -0.432233, 0.106474, 0.10409, 0.098805, 0.08389, 0.093955, 0.137671, 0.344929, 0.173915, 0.161371]"
O=C(C[C@@]12[C@H]3C(C)=C[C@@H](O[C@@H]1OC)[C@@H]2C3)CC(C)C,"[-0.471032, 0.515956, -0.306682, 0.044545, -0.076028, 0.149271, -0.375187, -0.286253, 0.197115, -0.363451, 0.301165, -0.280495, -0.122417, -0.089766, -0.192661, -0.312565, 0.143288, -0.365488, -0.365075, 0.117738, 0.108893, 0.074676, 0.119561, 0.117541, 0.11732, 0.115474, 0.064656, 0.011794, 0.082725, 0.085221, 0.097107, 0.08591, 0.083243, 0.092668, 0.106933, 0.122425, 0.042325, 0.102464, 0.09952, 0.101923, 0.102389, 0.099424, 0.103829]"
CCc1c(C)c2ccc(OCc3nnn[nH]3)c(C)c2oc1=O,"[-0.323055, -0.091078, -0.142691, 0.150466, -0.374233, -0.104931, -0.085496, -0.257175, 0.218744, -0.21986, -0.010707, 0.299333, -0.333042, -0.079523, -0.103799, -0.186716, -0.048574, -0.340792, 0.202152, -0.244948, 0.553668, -0.527725, 0.107661, 0.105871, 0.100809, 0.077317, 0.087481, 0.128626, 0.134546, 0.135072, 0.115055, 0.128346, 0.113252, 0.112203, 0.336202, 0.127411, 0.121074, 0.119058]"
CCOC(=O)c1c(CC(=O)NCc2ccccc2)sc2c1CCC2,"[-0.373915, 0.120852, -0.277602, 0.589602, -0.529789, -0.195878, 0.063086, -0.297057, 0.582716, -0.598641, -0.422351, -0.021965, 0.073009, -0.14905, -0.085016, -0.102071, -0.088601, -0.150029, 0.047906, -0.025489, 0.036795, -0.154171, -0.106306, -0.141232, 0.119884, 0.114695, 0.117614, 0.06895, 0.064773, 0.139861, 0.135393, 0.311849, 0.088589, 0.086544, 0.096302, 0.10039, 0.098332, 0.095283, 0.096811, 0.081948, 0.078005, 0.073266, 0.070618, 0.082154, 0.083936]"
CCCN1c2nc3ccccc3nc2C(c2nc3ccccc3[nH]2)C1N,"[-0.323679, -0.107151, 0.001065, -0.189122, 0.263623, -0.436838, 0.177209, -0.179452, -0.081602, -0.115067, -0.157069, 0.132645, -0.351108, 0.157496, -0.180813, 0.359284, -0.491787, 0.142996, -0.160215, -0.123591, -0.105675, -0.192008, 0.144533, -0.347443, 0.285062, -0.719414, 0.104537, 0.094908, 0.095358, 0.07622, 0.075535, 0.06822, 0.081595, 0.119795, 0.106286, 0.106335, 0.114906, 0.133975, 0.120298, 0.104168, 0.103339, 0.123683, 0.316847, 0.057997, 0.297124, 0.296998]"
O=C(c1ccncc1)c1nc2ccc(Cl)cc2o1,"[-0.394855, 0.357031, 0.020118, -0.146337, 0.095986, -0.325602, 0.094568, -0.147629, 0.267412, -0.371136, 0.117948, -0.102549, -0.165551, 0.174195, -0.115133, -0.25395, 0.21183, -0.200284, 0.132836, 0.092806, 0.092422, 0.12473, 0.137877, 0.134795, 0.168469]"
NCCS(=O)c1c(-c2ccc(F)cc2)[nH]c2ccccc12,"[-0.694544, 0.086049, -0.291209, 0.562942, -0.615773, -0.248288, 0.182217, 0.000701, -0.066217, -0.231079, 0.305984, -0.1658, -0.232313, -0.101715, -0.315645, 0.172649, -0.19846, -0.103132, -0.120875, -0.137572, -0.003064, 0.27081, 0.287067, 0.070692, 0.07144, 0.12089, 0.114728, 0.128301, 0.146013, 0.139911, 0.113797, 0.320779, 0.123599, 0.10322, 0.104614, 0.099283]"
CC(=O)Nc1ccc(F)c(C(=O)OC2C3CCCOC3C2(C)C)c1,"[-0.48092, 0.643829, -0.593656, -0.46088, 0.207103, -0.125099, -0.215684, 0.294048, -0.141818, -0.173798, 0.586314, -0.522339, -0.280108, 0.117384, -0.108534, -0.14866, -0.159643, 0.06042, -0.313648, 0.111186, 0.131483, -0.389669, -0.367558, -0.154437, 0.15677, 0.155373, 0.141413, 0.325218, 0.128737, 0.148964, 0.070513, 0.091749, 0.075614, 0.072732, 0.083468, 0.075557, 0.039442, 0.070602, 0.039668, 0.112112, 0.106527, 0.113037, 0.119094, 0.108757, 0.112674, 0.136662]"
CC1CN(C)c2cc(Br)cc(N)c2O1,"[-0.399795, 0.226579, -0.111963, -0.126624, -0.216015, 0.105447, -0.294328, 0.133756, -0.158428, -0.31173, 0.234736, -0.645723, 0.027024, -0.260493, 0.122422, 0.122557, 0.122152, 0.045817, 0.077478, 0.093562, 0.108122, 0.092182, 0.1108, 0.123494, 0.135309, 0.315966, 0.327698]"
CC(C)C1C=CCN1C(=O)C1CCN(CC(N)=O)CC1,"[-0.353404, 0.067841, -0.358881, 0.102297, -0.152095, -0.132057, -0.012993, -0.209303, 0.479191, -0.564673, -0.081081, -0.166987, -0.027049, -0.19558, -0.17923, 0.626491, -0.710194, -0.599817, -0.018061, -0.167007, 0.097708, 0.09342, 0.106401, 0.061825, 0.10091, 0.103442, 0.107032, 0.057372, 0.124774, 0.124923, 0.077417, 0.071956, 0.071642, 0.07509, 0.077753, 0.069353, 0.064789, 0.113287, 0.068105, 0.338346, 0.356933, 0.047928, 0.062498, 0.09019, 0.089497]"
CN1C(=O)C(c2nc3ccccc3c(=O)[nH]2)C(O)c2ccccc21,"[-0.214201, -0.108131, 0.504636, -0.530962, -0.265365, 0.423904, -0.471516, 0.246298, -0.171605, -0.060861, -0.109993, -0.074802, -0.141108, 0.552264, -0.563614, -0.420521, 0.220887, -0.543153, -0.076899, -0.11715, -0.121046, -0.077275, -0.191461, 0.137695, 0.113146, 0.128667, 0.110069, 0.127774, 0.12618, 0.110214, 0.111677, 0.115755, 0.340452, 0.074509, 0.374625, 0.111714, 0.107549, 0.106753, 0.114897]"
O=C(OC)N1N(C(=O)OC)[C@](c2c(OC)cccc2)(CC)C1=O,"[-0.546338, 0.681476, -0.254437, -0.120788, -0.209419, -0.220998, 0.650248, -0.535887, -0.24692, -0.124404, 0.109977, -0.06831, 0.222509, -0.189696, -0.135245, -0.237906, -0.069746, -0.132055, -0.103382, -0.144415, -0.321015, 0.47431, -0.401301, 0.109875, 0.116261, 0.105432, 0.105722, 0.114382, 0.108477, 0.113548, 0.097002, 0.101579, 0.122473, 0.105794, 0.105823, 0.102067, 0.095081, 0.106103, 0.102292, 0.102751, 0.109081]"
Cc1ccccc1C1N=c2cc3c(cc2=N1)OCCO3,"[-0.374997, 0.121872, -0.165862, -0.096717, -0.112961, -0.127934, -0.003961, 0.216139, -0.430753, 0.220349, -0.289641, 0.194076, 0.190729, -0.283336, 0.209701, -0.420279, -0.215817, 0.014593, 0.008824, -0.212303, 0.117857, 0.117075, 0.119812, 0.105825, 0.099322, 0.104352, 0.107955, 0.09268, 0.155451, 0.155358, 0.103647, 0.086576, 0.08783, 0.104536]"
Cc1ncc2c(NCCc3ccccn3)nccn12,"[-0.415075, 0.318812, -0.442804, -0.074124, -0.040698, 0.343792, -0.373068, 0.043001, -0.241025, 0.275982, -0.197028, -0.035816, -0.16674, 0.095302, -0.395879, -0.430486, 0.017092, -0.127298, 0.015405, 0.134369, 0.134618, 0.150386, 0.120457, 0.292234, 0.067958, 0.078638, 0.101164, 0.099043, 0.120483, 0.111377, 0.116024, 0.083822, 0.101533, 0.118553]"
[S+](O)(c1ccccc1)/C=C/c1cc2no[n+]([O-])c2cc1,"[0.67428, -0.509432, -0.08621, -0.077478, -0.072598, -0.025533, -0.068766, -0.067836, -0.26412, -0.016075, 0.109342, -0.160834, 0.149641, -0.23056, -0.010196, 0.396035, -0.3555, 0.005183, -0.085271, -0.134631, 0.457827, 0.129728, 0.126297, 0.127587, 0.128125, 0.119987, 0.183663, 0.140218, 0.148415, 0.140831, 0.127883]"
CCOC(=O)c1c(-n2nncc2C(=O)O)sc(C)c1C,"[-0.362239, 0.128904, -0.299114, 0.598747, -0.526765, -0.177366, 0.025369, 0.142448, -0.072709, -0.207286, -0.076927, -0.083043, 0.6378, -0.495306, -0.511532, 0.035644, 0.042338, -0.35625, 0.070594, -0.348189, 0.114197, 0.116892, 0.115954, 0.067419, 0.068452, 0.15647, 0.418245, 0.132529, 0.1365, 0.12981, 0.128008, 0.124366, 0.12604]"
Cc1c(C(=O)O)c(C)n(C)c1-c1nnc(-c2ccccc2)o1,"[-0.367347, 0.124965, -0.298922, 0.667813, -0.569116, -0.557769, 0.225341, -0.39257, 0.032633, -0.223871, -0.088016, 0.327414, -0.294459, -0.294486, 0.312348, -0.001126, -0.102112, -0.09437, -0.088274, -0.091567, -0.116388, -0.230519, 0.121887, 0.125735, 0.130521, 0.419269, 0.140257, 0.124733, 0.140604, 0.120237, 0.11957, 0.123412, 0.114896, 0.113184, 0.108062, 0.109797, 0.108234]"
CCc1[nH]c2cc(Br)ccc2c(=O)c1C(=O)O,"[-0.318687, -0.160815, 0.29555, -0.32003, 0.235547, -0.251627, 0.14354, -0.120057, -0.160507, -0.048572, -0.117191, 0.415815, -0.512731, -0.344575, 0.693348, -0.561662, -0.540919, 0.113758, 0.103134, 0.112622, 0.111184, 0.098001, 0.314948, 0.148001, 0.130798, 0.122746, 0.41838]"
CCCC(C)COC(=O)Cn1nc(C)c(N)c1C,"[-0.327472, -0.069953, -0.160745, 0.042799, -0.36256, 0.034189, -0.285592, 0.598348, -0.522067, -0.194603, 0.113028, -0.415591, 0.14148, -0.363883, 0.042323, -0.638947, 0.049484, -0.364889, 0.097639, 0.096948, 0.095681, 0.063191, 0.06303, 0.072224, 0.068343, 0.057961, 0.104997, 0.105761, 0.104811, 0.074259, 0.07359, 0.129541, 0.137829, 0.114611, 0.11853, 0.130614, 0.306304, 0.296881, 0.132517, 0.122074, 0.117315]"
CSc1cncc(OC2CC2)c1S(N)(=O)=O,"[-0.336381, -0.080341, 0.039883, 0.023999, -0.276501, -0.020617, 0.236155, -0.210034, 0.156812, -0.255364, -0.274176, -0.221096, 1.235716, -0.790461, -0.581558, -0.570442, 0.130193, 0.151065, 0.139047, 0.098647, 0.105694, 0.073973, 0.119696, 0.138277, 0.125772, 0.131322, 0.365161, 0.345561]"
Cc1nnc(CN(CC=Cc2ccccc2)C(C)(C)C)o1,"[-0.43605, 0.437445, -0.337057, -0.30924, 0.362347, -0.122155, -0.241292, -0.038771, -0.117157, -0.146959, 0.10457, -0.143716, -0.094031, -0.110489, -0.09583, -0.147123, 0.341762, -0.409891, -0.415758, -0.402879, -0.241039, 0.154327, 0.155061, 0.160329, 0.112558, 0.083399, 0.080277, 0.069287, 0.094131, 0.101647, 0.100502, 0.101669, 0.102995, 0.10346, 0.105063, 0.115271, 0.111613, 0.114782, 0.107543, 0.120759, 0.113067, 0.119408, 0.121257, 0.114909]"
[O-][N+](=C[C@H](C(=O)N)Cc1ccccc1)Cc1ccccc1,"[-0.534543, 0.363743, -0.116738, -0.123474, 0.605992, -0.580346, -0.702607, -0.184939, 0.10703, -0.153659, -0.08541, -0.103963, -0.088098, -0.150959, -0.134775, 0.081877, -0.134264, -0.083323, -0.093188, -0.089361, -0.148712, 0.116435, 0.090899, 0.345576, 0.352444, 0.089882, 0.095573, 0.102301, 0.09999, 0.098968, 0.099069, 0.105966, 0.125123, 0.106237, 0.106936, 0.103163, 0.098393, 0.101657, 0.111106]"
COc1c(C)cc(C)cc1S(=O)(=O)N1CCCC(=O)C1,"[-0.131563, -0.200825, 0.18639, 0.057495, -0.365478, -0.182105, 0.146721, -0.370699, -0.149169, -0.209271, 1.111535, -0.568143, -0.55403, -0.295993, -0.009335, -0.120586, -0.257574, 0.507366, -0.487111, -0.149188, 0.105008, 0.095496, 0.09869, 0.126093, 0.118941, 0.125218, 0.117661, 0.121811, 0.118328, 0.11781, 0.12407, 0.049944, 0.08453, 0.080612, 0.093548, 0.124738, 0.114708, 0.097186, 0.12717]"
NS(=O)(=O)Cc1ccccc1-c1nnc(O)o1,"[-0.804792, 1.275107, -0.611312, -0.6041, -0.370168, 0.108859, -0.136791, -0.075372, -0.085256, -0.105766, -0.041681, 0.320264, -0.26019, -0.423944, 0.598661, -0.468338, -0.255433, 0.362184, 0.357166, 0.146426, 0.161651, 0.121064, 0.112012, 0.11252, 0.119615, 0.447616]"
O=C1CCC(N2CCN(c3ccccc3Cl)CC2)N1,"[-0.591841, 0.59619, -0.257411, -0.184781, 0.245303, -0.268885, -0.046562, -0.045669, -0.1953, 0.119431, -0.182442, -0.087565, -0.107915, -0.149588, 0.067177, -0.123496, -0.048867, -0.047397, -0.47644, 0.12088, 0.121553, 0.097564, 0.08662, 0.014813, 0.085405, 0.072794, 0.078569, 0.053725, 0.114909, 0.103113, 0.110369, 0.122713, 0.089026, 0.065201, 0.056803, 0.075703, 0.316298]"
O=C(N1CCC2(CCN(Cc3ccccc3)CC2)CC1)N1CC=CO1,"[-0.583314, 0.523855, -0.173668, -0.016046, -0.204962, 0.14976, -0.210304, -0.02606, -0.219805, -0.075941, 0.089294, -0.158417, -0.096774, -0.112175, -0.095022, -0.138367, -0.013624, -0.206525, -0.209093, -0.012581, -0.126218, -0.013904, -0.267951, 0.049553, -0.148538, 0.057348, 0.072858, 0.094924, 0.088677, 0.083684, 0.077577, 0.071351, 0.052042, 0.05219, 0.076676, 0.103112, 0.102045, 0.100257, 0.101073, 0.103351, 0.05614, 0.045608, 0.088954, 0.084936, 0.092598, 0.084875, 0.070689, 0.093678, 0.089065, 0.07065, 0.148731, 0.133742]"
Cc1nccnc1SC1CCCN(C(=O)OC(C)(C)C)C1,"[-0.401209, 0.248034, -0.329869, 0.023558, 0.037254, -0.297253, 0.112207, -0.123162, 0.017141, -0.165703, -0.145658, -0.015999, -0.240159, 0.674965, -0.594776, -0.358092, 0.454861, -0.421269, -0.439222, -0.43831, -0.040488, 0.135351, 0.133746, 0.129403, 0.095272, 0.10173, 0.082265, 0.079166, 0.088453, 0.082647, 0.088629, 0.084898, 0.061248, 0.120422, 0.120532, 0.121019, 0.125166, 0.121413, 0.127344, 0.125234, 0.128332, 0.122572, 0.093371, 0.074937]"
CCCNC(CC)c1nnc(C2CCCOC2)o1,"[-0.32241, -0.10736, 0.019902, -0.444538, 0.06434, -0.119133, -0.328356, 0.306744, -0.317055, -0.309441, 0.344568, -0.099093, -0.135442, -0.160666, 0.068831, -0.287776, 0.04326, -0.23498, 0.099112, 0.102535, 0.097585, 0.072374, 0.074238, 0.058792, 0.042769, 0.247621, 0.085371, 0.077738, 0.086803, 0.105182, 0.108251, 0.10234, 0.097098, 0.087231, 0.087234, 0.080916, 0.075259, 0.066723, 0.038445, 0.074152, 0.050836]"
CCC1(C)CN(C(CC)(CC)C(=O)O)c2ccc(C)cc2N1,"[-0.317002, -0.149019, 0.279444, -0.412938, -0.117211, -0.171565, 0.089884, -0.140982, -0.318611, -0.138937, -0.325113, 0.612958, -0.544969, -0.538756, 0.087862, -0.185599, -0.203592, 0.145974, -0.367286, -0.27967, 0.162022, -0.449195, 0.10576, 0.100669, 0.102031, 0.07828, 0.078603, 0.11796, 0.116206, 0.116451, 0.081997, 0.074238, 0.074953, 0.082742, 0.10601, 0.104414, 0.101525, 0.085439, 0.094629, 0.106946, 0.102139, 0.111211, 0.42964, 0.097678, 0.102058, 0.108035, 0.11194, 0.111628, 0.116304, 0.262815]"
O=S(=O)(NCCc1ccc(Br)s1)C1COC1,"[-0.587417, 1.184899, -0.594098, -0.548845, 0.047714, -0.180466, 0.045487, -0.176349, -0.161674, 0.001209, -0.065059, 0.035372, -0.216392, 0.062251, -0.313048, 0.066759, 0.322816, 0.068392, 0.076535, 0.09627, 0.107237, 0.137706, 0.142115, 0.139177, 0.08467, 0.081012, 0.065584, 0.078142]"
OC1(C)c2c(cc(-c3n(C)c(C#N)cc3)cc2)C(C)(C)C1,"[-0.591803, 0.377631, -0.441656, -0.019566, 0.029016, -0.170794, 0.03632, 0.112733, 0.015608, -0.227784, 0.030427, 0.25381, -0.458887, -0.183298, -0.248477, -0.148345, -0.106268, 0.210404, -0.383869, -0.385218, -0.292602, 0.376799, 0.120799, 0.120607, 0.124497, 0.109728, 0.125623, 0.11956, 0.125501, 0.14326, 0.146841, 0.114079, 0.108906, 0.108145, 0.111231, 0.107715, 0.107804, 0.110246, 0.11287, 0.097669, 0.100739]"
Cc1cc(S(=O)(=O)N2CCNCC2)c(C)n1C1CC1,"[-0.38503, 0.184082, -0.272389, -0.279054, 1.129043, -0.596123, -0.591686, -0.309394, -0.033184, 0.009216, -0.441409, -0.011331, -0.036858, 0.213975, -0.396309, -0.069592, 0.091985, -0.246392, -0.250564, 0.117708, 0.12389, 0.137942, 0.145662, 0.055996, 0.09026, 0.062004, 0.058224, 0.241343, 0.082569, 0.06191, 0.062418, 0.063949, 0.136216, 0.123751, 0.139117, 0.08038, 0.125681, 0.12787, 0.124196, 0.129929]"
Cc1nnc(C)n1NS(=O)(=O)Cc1ccccc1,"[-0.410515, 0.278744, -0.324409, -0.335623, 0.310747, -0.409866, 0.004396, -0.448249, 1.157786, -0.557451, -0.535019, -0.362901, 0.110201, -0.137295, -0.090158, -0.091031, -0.089349, -0.141498, 0.160591, 0.14114, 0.137765, 0.148082, 0.139039, 0.15269, 0.322884, 0.157912, 0.15279, 0.117086, 0.109717, 0.107304, 0.108819, 0.115673]"
O=C1N(CC2CCCCO2)CCN1c1ccc(C(F)(F)F)cn1,"[-0.547957, 0.573533, -0.215326, -0.078355, 0.176513, -0.204589, -0.114843, -0.173868, 0.06537, -0.318142, -0.032463, -0.028792, -0.208459, 0.364275, -0.225774, -0.016808, -0.22018, 0.7617, -0.248233, -0.253299, -0.259439, 0.114586, -0.39726, 0.078874, 0.098176, 0.034312, 0.079183, 0.084145, 0.073116, 0.066557, 0.07914, 0.080667, 0.064738, 0.043325, 0.081198, 0.081711, 0.08519, 0.087716, 0.143707, 0.127786, 0.098271]"
CCC(O)(CNC1CC1)c1cc(C)ccc1OC,"[-0.31989, -0.178957, 0.3101, -0.552011, -0.082524, -0.415052, 0.128582, -0.263514, -0.262052, -0.084507, -0.177783, 0.12617, -0.365811, -0.151061, -0.244071, 0.203132, -0.1914, -0.132341, 0.09281, 0.098605, 0.104427, 0.084289, 0.079494, 0.360888, 0.076361, 0.050355, 0.23975, 0.045253, 0.110409, 0.117514, 0.107705, 0.117266, 0.114066, 0.113544, 0.111293, 0.110097, 0.105376, 0.115834, 0.094822, 0.107308, 0.095522]"
O([C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O,"[-0.306099, 0.068479, 0.110526, -0.570296, 0.114291, -0.560723, 0.130287, -0.567621, 0.12261, -0.518498, 0.129156, -0.550712, 0.067227, 0.151586, -0.565475, 0.131457, -0.569209, 0.121135, -0.550888, 0.130802, -0.569528, 0.127377, -0.56066, 0.066749, 0.069289, 0.350138, 0.06933, 0.370438, 0.055382, 0.384009, 0.056592, 0.378125, 0.069617, 0.387756, 0.073027, 0.069581, 0.390911, 0.045542, 0.374711, 0.056247, 0.379164, 0.0587, 0.387265, 0.037922, 0.35428]"
O=C(Nc1nc2ccccc2[nH]1)C1COc2ccc(F)cc2C1,"[-0.520213, 0.566974, -0.463644, 0.505828, -0.554855, 0.155062, -0.167252, -0.123226, -0.109702, -0.195309, 0.144673, -0.38644, -0.152179, 0.04973, -0.250064, 0.183808, -0.177818, -0.21793, 0.277729, -0.171002, -0.274697, 0.018699, -0.166495, 0.346717, 0.121047, 0.104589, 0.101885, 0.125169, 0.339982, 0.10646, 0.069927, 0.088063, 0.135798, 0.139248, 0.14666, 0.100629, 0.102147]"
CNC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)c1ccc(F)cc1,"[-0.170304, -0.355826, 0.513604, -0.588559, -0.023698, -0.298081, 0.169044, -0.191507, -0.159038, 0.1424, -0.370549, -0.183714, -0.066084, 0.060318, -0.397028, 0.547968, -0.575353, -0.06476, -0.065892, -0.22727, 0.314774, -0.168161, -0.223915, -0.061318, 0.107868, 0.107796, 0.093975, 0.317157, 0.323701, 0.122519, 0.108066, 0.114526, 0.11356, 0.115011, 0.103235, 0.293582, 0.119283, 0.144196, 0.145622, 0.112853]"
n1c2n(C34CC5CC(C3)CC(C4)C5)cnc2c(N)nc1,"[-0.458995, 0.270254, -0.113835, 0.243246, -0.229103, 0.04654, -0.195052, 0.050176, -0.242202, -0.194832, 0.051131, -0.242336, -0.193396, 0.128695, -0.416642, -0.058417, 0.435853, -0.628741, -0.5204, 0.258225, 0.087882, 0.08899, 0.0546, 0.073319, 0.074825, 0.051177, 0.084342, 0.093925, 0.073031, 0.074711, 0.049781, 0.094434, 0.084213, 0.07457, 0.072573, 0.113623, 0.346206, 0.342343, 0.075288]"
S(=O)(=O)(Nc1nc(/C=C/c2ccccc2)ccn1)C,"[1.300414, -0.577596, -0.599433, -0.57851, 0.562516, -0.498751, 0.324265, -0.180254, -0.092292, 0.092505, -0.138356, -0.096047, -0.100717, -0.091605, -0.143125, -0.288387, 0.166013, -0.447993, -0.536605, 0.349917, 0.122704, 0.113772, 0.109311, 0.107742, 0.106454, 0.104068, 0.112111, 0.133816, 0.090674, 0.193324, 0.201243, 0.17882]"
[O-][N+](=O)c1cc(C2N(C(=O)C)C(=O)NC3=C2C(=O)CCC3)ccc1,"[-0.394773, 0.586055, -0.3857, 0.058922, -0.154454, 0.046324, 0.102705, -0.308366, 0.623282, -0.486884, -0.486058, 0.654311, -0.546987, -0.445516, 0.283096, -0.264173, 0.456724, -0.494963, -0.252701, -0.099629, -0.205328, -0.100794, -0.066724, -0.120508, 0.132307, 0.077196, 0.162726, 0.160213, 0.155674, 0.344095, 0.112213, 0.110125, 0.083158, 0.079814, 0.111306, 0.10866, 0.113446, 0.118283, 0.132925]"
COC(=O)C(C)C(C)OC(=O)c1cccc(OC)c1,"[-0.131513, -0.237777, 0.587543, -0.546547, -0.13357, -0.342616, 0.240154, -0.402074, -0.300716, 0.576813, -0.530767, -0.041377, -0.141381, -0.063632, -0.22381, 0.264061, -0.210992, -0.134864, -0.208461, 0.106938, 0.111024, 0.105695, 0.107338, 0.109032, 0.114031, 0.115105, 0.051985, 0.123762, 0.127193, 0.126513, 0.110567, 0.109509, 0.121416, 0.096623, 0.112008, 0.09729, 0.135497]"
CCOC(=O)c1sc2sc(C#N)c(N)c2c1N,"[-0.366083, 0.123289, -0.287924, 0.57928, -0.550438, -0.318283, 0.109849, -0.045017, 0.105654, -0.202891, 0.293726, -0.462876, 0.289871, -0.611636, -0.163605, 0.314717, -0.610839, 0.115906, 0.11601, 0.116396, 0.065324, 0.065374, 0.339418, 0.32674, 0.325079, 0.332959]"
CCOC(=O)c1ccc2nnc(-c3ccno3)n2c1,"[-0.365681, 0.124704, -0.277234, 0.571302, -0.527917, -0.110602, -0.066108, -0.161597, 0.262843, -0.296931, -0.224467, 0.145606, 0.159973, -0.249695, 0.038503, -0.215259, -0.062415, -0.004835, 0.039075, 0.115876, 0.119083, 0.116357, 0.069518, 0.069986, 0.130117, 0.152922, 0.169128, 0.14608, 0.131669]"
Cn1cnn(CCc2cc(Cl)c3c(c2)OCCCO3)c1=O,"[-0.204156, -0.097447, 0.083012, -0.333068, -0.031603, -0.018932, -0.191825, 0.139226, -0.252372, 0.077562, -0.111916, 0.062784, 0.185671, -0.276727, -0.238265, 0.066632, -0.212045, 0.070773, -0.260359, 0.509192, -0.580735, 0.112063, 0.127483, 0.115582, 0.135628, 0.093155, 0.087407, 0.097168, 0.098577, 0.129804, 0.139832, 0.075198, 0.073459, 0.102794, 0.095655, 0.073751, 0.057044]"
O1[C@@H](n2c3ncnc(N)c3nc2)[C@@H](O)[C@@H](O)[C@H]1C#C,"[-0.320238, 0.222521, -0.145777, 0.276726, -0.479703, 0.274466, -0.510275, 0.435462, -0.635055, -0.056865, -0.394234, 0.137675, 0.127929, -0.515252, 0.12118, -0.539927, 0.164883, -0.041495, -0.321238, 0.078168, 0.077677, 0.348298, 0.347382, 0.10328, 0.082564, 0.369708, 0.063825, 0.397042, 0.081203, 0.250074]"
O=C(Oc1cc2c(cc1)[C@@H]1[C@H](CO2)CC[N+]1(C)C)NC,"[-0.584701, 0.707097, -0.292557, 0.322359, -0.324173, 0.255541, -0.133148, -0.084837, -0.239664, 0.045174, -0.052819, 0.028639, -0.230738, -0.174898, -0.06494, 0.194912, -0.273395, -0.271575, -0.413335, -0.15815, 0.161205, 0.111107, 0.146303, 0.097834, 0.103204, 0.099827, 0.06207, 0.105109, 0.117013, 0.118403, 0.112715, 0.146329, 0.141753, 0.14946, 0.139997, 0.149152, 0.136203, 0.332368, 0.115738, 0.103451, 0.095969]"
Cc1cc2c(c(N)c1C)OC(c1ccco1)CC2=O,"[-0.364448, 0.085368, -0.179374, -0.169802, 0.1445, 0.122026, -0.639605, 0.020383, -0.353288, -0.25957, 0.157863, 0.142155, -0.239794, -0.204048, 0.02971, -0.147153, -0.326898, 0.477517, -0.491665, 0.113466, 0.114324, 0.121468, 0.109116, 0.313849, 0.304777, 0.117454, 0.122153, 0.118071, 0.070712, 0.155715, 0.143445, 0.11687, 0.135397, 0.139305]"
COC=C(NC(=O)Cc1ccc(OC)cc1)c1ccc(N)cc1,"[-0.14668, -0.141897, -0.033218, 0.06994, -0.441084, 0.592071, -0.607631, -0.302963, 0.082315, -0.12201, -0.210769, 0.259202, -0.230674, -0.122509, -0.219962, -0.113453, -0.000392, -0.099142, -0.223866, 0.29808, -0.657031, -0.237552, -0.109928, 0.096641, 0.110452, 0.096003, 0.099954, 0.308201, 0.107723, 0.124167, 0.110514, 0.12346, 0.088943, 0.082813, 0.101642, 0.116088, 0.099249, 0.092609, 0.116082, 0.313945, 0.315711, 0.113659, 0.101295]"
N#CC(CCC(=O)NCC1CCCO1)C1CCCCC1,"[-0.483466, 0.306364, -0.043294, -0.137282, -0.268615, 0.574465, -0.57682, -0.428802, -0.049457, 0.175449, -0.184058, -0.153604, 0.073048, -0.331038, 0.015657, -0.162991, -0.11146, -0.125524, -0.120113, -0.156252, 0.097734, 0.091571, 0.091933, 0.11565, 0.108926, 0.296855, 0.074117, 0.091959, 0.045965, 0.086706, 0.085091, 0.079644, 0.077893, 0.038064, 0.058771, 0.057088, 0.072319, 0.076424, 0.067103, 0.065917, 0.064222, 0.066374, 0.065248, 0.06441, 0.073186, 0.074623]"
IC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O,"[-0.140583, -0.192454, 0.147757, -0.347654, 0.348486, -0.597688, 0.091212, -0.562528, 0.151642, -0.528751, 0.127098, -0.544982, 0.123522, 0.137437, 0.053723, 0.038885, 0.377678, 0.067414, 0.394593, 0.051671, 0.372702, 0.051064, 0.379756]"
Cc1c(C=C[C@@H](O)C[C@H](O)CC(=O)O)ccc2c1[C@H](O)C[C@H](C)C2,"[-0.370755, 0.082465, 0.036181, -0.116732, -0.18758, 0.264194, -0.550277, -0.27497, 0.292022, -0.595201, -0.362928, 0.720886, -0.576177, -0.553162, -0.136971, -0.158727, 0.075498, -0.076299, 0.244555, -0.565607, -0.245014, 0.089801, -0.36302, -0.200922, 0.102332, 0.111176, 0.126602, 0.104749, 0.110951, 0.032789, 0.383229, 0.09737, 0.107331, 0.039925, 0.354475, 0.108491, 0.13426, 0.4149, 0.106127, 0.107326, 0.020621, 0.369528, 0.08399, 0.086487, 0.044881, 0.1014, 0.101703, 0.104444, 0.088923, 0.084729]"
O=C1O[C@H](CC(=N/C(=N)N)/C=C/c2ccccc2)c2c1cccc2,"[-0.519679, 0.570255, -0.325502, 0.1924, -0.271344, 0.35349, -0.474992, 0.661432, -0.791661, -0.735118, -0.193632, -0.085459, 0.102441, -0.137187, -0.09253, -0.099182, -0.095242, -0.132153, 0.022272, -0.123, -0.062657, -0.098259, -0.056392, -0.113484, 0.080898, 0.122968, 0.113109, 0.31078, 0.332801, 0.344797, 0.111215, 0.107988, 0.107453, 0.105466, 0.10356, 0.103528, 0.107543, 0.118889, 0.111433, 0.111537, 0.111218]"
COc1ccc(C)cc1C(O)CNC(C)C(N)=O,"[-0.136084, -0.193552, 0.201367, -0.241434, -0.153119, 0.127196, -0.371547, -0.190191, -0.082012, 0.196974, -0.580479, -0.02142, -0.473525, 0.083962, -0.379772, 0.573066, -0.69467, -0.591148, 0.101782, 0.111458, 0.101444, 0.12309, 0.111231, 0.114902, 0.116107, 0.11571, 0.109766, 0.043894, 0.382063, 0.078428, 0.054082, 0.233143, 0.076014, 0.111758, 0.12251, 0.124739, 0.342285, 0.351979]"
BrC1(Br)C(=O)C=CC1=O,"[-0.051471, -0.043412, -0.051265, 0.4111, -0.390484, -0.111533, -0.108308, 0.406103, -0.388938, 0.164047, 0.164162]"
O=C(C1CCCN1C(=O)c1cc2cnsc2s1)N1CCCCC1,"[-0.548381, 0.443951, 0.025061, -0.15717, -0.136802, -0.019027, -0.166565, 0.470392, -0.52694, -0.098951, -0.161904, 0.00149, 0.067823, -0.351959, 0.187934, -0.101156, 0.129953, -0.184256, -0.030263, -0.137532, -0.118676, -0.149237, -0.003849, 0.074322, 0.087414, 0.09701, 0.084013, 0.085033, 0.071568, 0.064426, 0.152059, 0.131382, 0.057936, 0.080697, 0.079066, 0.080211, 0.065539, 0.063552, 0.073022, 0.084524, 0.065936, 0.068354]"
Cc1cccc(N2C(=O)C3C4CC5C(OC2(C)C35)C4O)c1,"[-0.370669, 0.16902, -0.184792, -0.081336, -0.19527, 0.219387, -0.290188, 0.503013, -0.529432, -0.15033, -0.043921, -0.187895, -0.05025, 0.103139, -0.358015, 0.407449, -0.443031, -0.131834, 0.157692, -0.56024, -0.252596, 0.117726, 0.11625, 0.116839, 0.105975, 0.102951, 0.126037, 0.108469, 0.08719, 0.094836, 0.093577, 0.079779, 0.070432, 0.13337, 0.136689, 0.129612, 0.104506, 0.048231, 0.379163, 0.118466]"
O=C1N2N(C(=O)C1c1c(C#C)cc(C)cc1C#C)CCOCC2,"[-0.485026, 0.489337, -0.14359, -0.127542, 0.491561, -0.495612, -0.259544, 0.034686, 0.077067, -0.008919, -0.323622, -0.173676, 0.170129, -0.374981, -0.170457, 0.079181, -0.010296, -0.331141, -0.076388, 0.046861, -0.307535, 0.04566, -0.076426, 0.154367, 0.242068, 0.12441, 0.126058, 0.124823, 0.122369, 0.123067, 0.247484, 0.113173, 0.097717, 0.050599, 0.075984, 0.050867, 0.076293, 0.087576, 0.11342]"
COc1cc(Cl)c(C(C)(O)C2CCCNC2)cc1Cl,"[-0.125801, -0.239703, 0.209419, -0.257537, 0.125738, -0.099083, -0.052311, 0.344422, -0.441168, -0.56347, -0.070169, -0.157631, -0.135785, 0.023256, -0.448299, -0.007511, -0.166381, 0.046611, -0.105961, 0.090324, 0.111198, 0.09288, 0.148254, 0.126853, 0.121526, 0.119376, 0.3741, 0.068566, 0.065434, 0.070581, 0.07834, 0.074435, 0.039999, 0.044782, 0.238042, 0.056379, 0.071566, 0.128725]"
Cc1sc2nc(-c3ncccn3)[nH]c(=O)c2c1-c1ccccc1,"[-0.355375, 0.050583, 0.027162, 0.180544, -0.431988, 0.339299, 0.305428, -0.375633, 0.148623, -0.184224, 0.157023, -0.377496, -0.392763, 0.553335, -0.538392, -0.197932, -0.016949, 0.076881, -0.139145, -0.103996, -0.104932, -0.097004, -0.11705, 0.12991, 0.128714, 0.127985, 0.105632, 0.138909, 0.09914, 0.335474, 0.108521, 0.103152, 0.102308, 0.103807, 0.110451]"
CCC(NCC(O)c1c(F)cccc1F)c1ccccc1,"[-0.321214, -0.121689, 0.113021, -0.422699, -0.067339, 0.236616, -0.566015, -0.201844, 0.276994, -0.147438, -0.258336, -0.02969, -0.264076, 0.296497, -0.141092, 0.058547, -0.154037, -0.096154, -0.11325, -0.098706, -0.133716, 0.095072, 0.096679, 0.098578, 0.068057, 0.072773, 0.029161, 0.224761, 0.077928, 0.057844, 0.046257, 0.377426, 0.139238, 0.114664, 0.143869, 0.104126, 0.102447, 0.099681, 0.103317, 0.10374]"
CCOC(=O)c1oc(=NC(=O)c2ccccc2)sc1OCC,"[-0.360023, 0.12287, -0.276814, 0.549948, -0.530766, -0.077422, -0.137124, 0.416549, -0.522081, 0.56621, -0.518188, -0.052322, -0.086764, -0.104364, -0.07227, -0.102424, -0.089712, 0.002001, 0.139212, -0.15679, 0.108688, -0.357759, 0.113596, 0.114517, 0.114838, 0.067816, 0.065639, 0.111547, 0.110799, 0.10631, 0.109247, 0.11268, 0.074699, 0.073926, 0.120079, 0.122674, 0.120976]"
CCCC1=C(C(=O)OCC)C(c2ccco2)N2N=C(C)NC2=N1,"[-0.326029, -0.055557, -0.197944, 0.31135, -0.317004, 0.568127, -0.554321, -0.293763, 0.126075, -0.364633, 0.063301, 0.156322, -0.223964, -0.21053, 0.022535, -0.144, -0.008369, -0.373976, 0.401338, -0.42485, -0.395553, 0.455784, -0.581059, 0.094928, 0.102347, 0.096805, 0.068629, 0.061978, 0.096096, 0.086279, 0.059048, 0.061954, 0.112527, 0.111564, 0.112855, 0.090965, 0.147459, 0.140877, 0.112992, 0.156642, 0.148435, 0.149619, 0.354723]"
c1cc(C2OC3CCCN3C2c2ccncc2)ccn1,"[0.101055, -0.188342, 0.086577, 0.120809, -0.345649, 0.29186, -0.193729, -0.129969, -0.020091, -0.282587, 0.02393, 0.109528, -0.180315, 0.096282, -0.353595, 0.108088, -0.203065, -0.198834, 0.099781, -0.364952, 0.084174, 0.119248, 0.058399, 0.020944, 0.097554, 0.083865, 0.081402, 0.075896, 0.053954, 0.059695, 0.066658, 0.126536, 0.090916, 0.086061, 0.118563, 0.112509, 0.086846]"
NCCc1scnc1-c1ccc(Br)cc1,"[-0.68844, 0.074772, -0.196253, -0.027053, 0.02767, 0.012163, -0.343636, 0.102647, 0.052057, -0.102286, -0.136743, 0.112816, -0.142515, -0.136194, -0.109933, 0.283796, 0.285273, 0.055253, 0.062013, 0.09998, 0.094291, 0.139411, 0.1199, 0.12656, 0.125102, 0.109347]"
Nn1cc(-c2ccccc2)nc1SCc1cccc2c1OCCO2,"[-0.545144, 0.159177, -0.223886, 0.122165, 0.054762, -0.145994, -0.095672, -0.116012, -0.097004, -0.131299, -0.447864, 0.194037, -0.094388, -0.151155, 0.015603, -0.15982, -0.106667, -0.209557, 0.14374, 0.081517, -0.230842, 0.016668, 0.015361, -0.244716, 0.295474, 0.299114, 0.140989, 0.10488, 0.102895, 0.102003, 0.10425, 0.109083, 0.12569, 0.128407, 0.105826, 0.106074, 0.132154, 0.07506, 0.094794, 0.095022, 0.075273]"
C=CCc1cccc2cc(C(=O)N3C[C@@H](C)O[C@H](C)C3)c(=O)oc12,"[-0.356312, -0.016478, -0.161761, 0.012534, -0.1141, -0.113332, -0.117029, -0.023239, -0.014826, -0.210738, 0.49176, -0.557911, -0.142516, -0.108735, 0.238727, -0.396933, -0.338981, 0.232111, -0.412174, -0.106447, 0.571698, -0.510311, -0.235009, 0.195683, 0.136094, 0.134488, 0.093306, 0.099033, 0.100029, 0.118421, 0.114682, 0.120142, 0.135277, 0.080702, 0.082196, 0.02784, 0.1197, 0.120983, 0.121697, 0.041744, 0.1193, 0.114063, 0.12153, 0.109906, 0.083189]"
CC(=O)OC(C#N)c1ccccc1Br,"[-0.492823, 0.698008, -0.533653, -0.315866, 0.143234, 0.250646, -0.405754, -0.005928, -0.113811, -0.088011, -0.067647, -0.131286, 0.077831, -0.093236, 0.166886, 0.1569, 0.167226, 0.109081, 0.121907, 0.111031, 0.118715, 0.12655]"
O=S(=O)(CC1CCCNC1)Nc1ccncc1,"[-0.570558, 1.220218, -0.574602, -0.355757, 0.027973, -0.157832, -0.144178, 0.024529, -0.433617, -0.022399, -0.530405, 0.310752, -0.276062, 0.116308, -0.387257, 0.112322, -0.263615, 0.1534, 0.149644, 0.062917, 0.07076, 0.073175, 0.072471, 0.082083, 0.040658, 0.052273, 0.238119, 0.066751, 0.072678, 0.329049, 0.131251, 0.090415, 0.086875, 0.131661]"
COC(=O)c1c(NC(=O)C2CC2)sc2c1CC(C)(C)NC2(C)C,"[-0.131092, -0.225112, 0.587026, -0.541599, -0.272811, 0.184771, -0.386269, 0.575199, -0.535535, -0.152357, -0.208483, -0.203413, 0.028936, -0.113931, 0.075515, -0.236036, 0.348813, -0.418925, -0.408058, -0.517123, 0.34379, -0.422029, -0.409559, 0.103212, 0.103005, 0.11107, 0.312245, 0.115296, 0.121047, 0.116268, 0.121165, 0.120891, 0.09697, 0.100054, 0.112444, 0.113922, 0.107442, 0.116602, 0.107851, 0.112669, 0.255395, 0.11555, 0.120703, 0.113583, 0.119194, 0.108468, 0.113238]"
COCn1c(C(O)c2ccccc2)cc2ccccc12,"[-0.123358, -0.272448, 0.140538, -0.117319, 0.094766, 0.163782, -0.544705, 0.030033, -0.133588, -0.094057, -0.104067, -0.091983, -0.14321, -0.309352, 0.030235, -0.138141, -0.136327, -0.108982, -0.187421, 0.121904, 0.07984, 0.081932, 0.103675, 0.073793, 0.074197, 0.035791, 0.376909, 0.108799, 0.1067, 0.1045, 0.104609, 0.110135, 0.136763, 0.109307, 0.100009, 0.101936, 0.114805]"
CC(NC(=O)N1CCCC1CO)C(=O)N1CCCCC1C,"[-0.373556, 0.097548, -0.476231, 0.617442, -0.587407, -0.25851, -0.004749, -0.133312, -0.168918, 0.095402, 0.068644, -0.588773, 0.447674, -0.569639, -0.193947, -0.01923, -0.146664, -0.115179, -0.182827, 0.178637, -0.389778, 0.120361, 0.120588, 0.117755, 0.075202, 0.288401, 0.069176, 0.060586, 0.083079, 0.078271, 0.091527, 0.081721, 0.056023, 0.042471, 0.060873, 0.356434, 0.082917, 0.068002, 0.083724, 0.072437, 0.06721, 0.070372, 0.07718, 0.088717, 0.050496, 0.116066, 0.110112, 0.113673]"
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,"[-0.561402, 0.68562, -0.326938, 0.168007, -0.044518, -0.140501, -0.140709, -0.03067, -0.04631, 0.04963, 0.071015, -0.520863, -0.172983, -0.118431, -0.182183, -0.154823, -0.161385, 0.038379, -0.363535, 0.47129, -0.486292, -0.269346, -0.155413, -0.044621, -0.500968, 0.044442, 0.092149, 0.083415, 0.085824, 0.056085, 0.056992, 0.043906, 0.06695, 0.355507, 0.075547, 0.076133, 0.072052, 0.077504, 0.087287, 0.086557, 0.069263, 0.078612, 0.077239, 0.076508, 0.112276, 0.116125, 0.12216, 0.116441, 0.118814, 0.080251, 0.077544, 0.05783, 0.158277, 0.16419, 0.152068]"
O=C1C2C=CC(C2)N1CN(Cc1cccc(F)c1)C1CC1,"[-0.536772, 0.516255, -0.09449, -0.125814, -0.182373, 0.123031, -0.200786, -0.278433, 0.073093, -0.208623, -0.076977, 0.127294, -0.183601, -0.058245, -0.248686, 0.306329, -0.170531, -0.275144, 0.082599, -0.273361, -0.241675, 0.109812, 0.126014, 0.127945, 0.083296, 0.087112, 0.101869, 0.069077, 0.077945, 0.062353, 0.094653, 0.108144, 0.107363, 0.134654, 0.12308, 0.058965, 0.109274, 0.118163, 0.110792, 0.116396]"
CCC(C)(C)c1ncc(C(C(=O)O)C(C)(C)C)cn1,"[-0.317996, -0.117259, 0.139642, -0.377414, -0.373399, 0.349744, -0.386045, 0.086701, 0.002049, -0.209182, 0.675751, -0.566605, -0.525399, 0.269318, -0.394389, -0.389148, -0.395139, 0.094859, -0.385479, 0.101241, 0.100945, 0.100612, 0.071598, 0.071788, 0.111388, 0.101592, 0.108519, 0.11123, 0.108171, 0.101728, 0.093074, 0.102644, 0.425892, 0.117338, 0.107977, 0.109851, 0.111283, 0.118375, 0.106465, 0.112296, 0.114283, 0.116323, 0.094775]"
N=C(Nc1ccc(N)cc1)N1Cc2cccc3cccc(c23)C1,"[-0.760193, 0.544007, -0.458646, 0.203246, -0.181292, -0.211018, 0.273654, -0.670962, -0.209251, -0.183424, -0.248924, -0.048214, 0.052715, -0.157957, -0.088785, -0.159838, 0.076473, -0.153971, -0.091966, -0.16107, 0.049264, -0.025912, -0.055204, 0.312725, 0.294506, 0.117462, 0.115303, 0.309932, 0.311061, 0.116051, 0.115447, 0.068695, 0.092996, 0.114475, 0.102913, 0.109504, 0.106967, 0.104744, 0.111597, 0.074749, 0.088141]"
CCC(C(=O)O)c1ccc2snc(OC)c2c1,"[-0.32501, -0.085411, -0.154284, 0.666472, -0.572098, -0.542927, 0.084769, -0.120587, -0.12024, 0.010492, 0.108001, -0.474539, 0.379468, -0.199111, -0.122358, -0.064883, -0.143971, 0.106749, 0.104415, 0.100482, 0.077214, 0.07618, 0.101885, 0.430384, 0.110201, 0.124327, 0.105298, 0.110569, 0.105853, 0.122659]"
Brc1cccc2ccnc(OCC3CCCN3)c12,"[-0.116382, 0.101141, -0.152681, -0.058376, -0.150917, 0.127335, -0.242241, 0.096214, -0.439618, 0.402757, -0.235874, 0.011742, 0.13234, -0.180273, -0.144707, 0.013104, -0.465932, -0.119358, 0.123624, 0.11295, 0.117761, 0.125181, 0.092921, 0.077044, 0.069726, 0.053646, 0.078094, 0.074006, 0.068861, 0.070358, 0.065986, 0.046619, 0.244946]"
COc1ccc(OC(C)C(=O)O)c2c(=O)ccccc12,"[-0.132172, -0.203881, 0.194232, -0.207492, -0.208577, 0.208149, -0.233256, 0.119088, -0.38811, 0.632017, -0.521036, -0.554718, -0.149788, 0.4869, -0.453271, -0.233859, -0.048311, -0.100087, -0.11167, -0.000566, 0.095897, 0.097294, 0.11014, 0.124986, 0.123282, 0.075125, 0.135146, 0.130996, 0.126031, 0.424659, 0.139788, 0.110012, 0.107707, 0.105342]"
CCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccccc1,"[-0.327035, -0.072139, -0.121378, -0.154354, 0.005388, -0.228705, 0.430745, -0.389047, 0.209463, -0.226775, 0.114464, -0.022429, -0.153886, 0.389715, -0.548975, -0.028854, -0.103332, -0.085278, -0.084089, -0.081754, -0.132842, 0.102215, 0.094995, 0.099979, 0.064222, 0.064496, 0.070056, 0.071763, 0.074997, 0.079587, 0.096957, 0.079554, 0.127169, 0.161336, 0.15545, 0.144545, 0.138433, 0.409517, 0.122122, 0.114996, 0.113669, 0.113572, 0.111471]"
COCC(N)(c1ccccc1)c1nc2ccccc2n1C,"[-0.134202, -0.217909, -0.031538, 0.17684, -0.701481, 0.042232, -0.137771, -0.096931, -0.106262, -0.097475, -0.124062, 0.245101, -0.488145, 0.148662, -0.161649, -0.125748, -0.108209, -0.186091, 0.074255, -0.025529, -0.219456, 0.087136, 0.100138, 0.082064, 0.060367, 0.070759, 0.285075, 0.299222, 0.105095, 0.100079, 0.102312, 0.105211, 0.108022, 0.118816, 0.103023, 0.103012, 0.114314, 0.112953, 0.100432, 0.117341]"
Cn1cc(NC(=O)CC(C)(C)NC(=O)OC(C)(C)C)cn1,"[-0.25395, 0.23189, -0.242274, 0.143314, -0.425978, 0.588371, -0.502353, -0.356843, 0.403779, -0.424531, -0.427013, -0.534354, 0.742549, -0.627741, -0.352503, 0.449693, -0.436173, -0.436104, -0.42297, -0.12089, -0.332592, 0.123298, 0.130101, 0.120747, 0.148676, 0.319601, 0.124133, 0.124246, 0.120487, 0.116776, 0.11023, 0.121955, 0.116925, 0.111082, 0.306417, 0.123996, 0.121143, 0.126863, 0.124593, 0.126372, 0.120795, 0.121534, 0.122459, 0.122115, 0.132129]"
O=C(O)Cc1ccc2c(c1)[S+](O)Cc1ccccc1C2=O,"[-0.575817, 0.719728, -0.554429, -0.334893, 0.150277, -0.078586, -0.088, -0.017118, -0.097285, -0.115764, 0.695789, -0.525435, -0.282525, 0.086267, -0.127432, -0.081549, -0.076365, -0.102238, -0.082162, 0.423374, -0.427438, 0.440343, 0.146435, 0.164764, 0.138358, 0.137729, 0.132713, 0.468129, 0.175815, 0.186028, 0.129945, 0.122294, 0.123382, 0.125665]"
Cc1cc(C)c(CC(=O)Cc2nc(C)cs2)c(C)c1,"[-0.373918, 0.17171, -0.243824, 0.119754, -0.371388, -0.025474, -0.296231, 0.51788, -0.473825, -0.327452, 0.227383, -0.411616, 0.28167, -0.385914, -0.299574, 0.026585, 0.113445, -0.372712, -0.24701, 0.117212, 0.116713, 0.118008, 0.110299, 0.120309, 0.12132, 0.121122, 0.120395, 0.127072, 0.123508, 0.159513, 0.127635, 0.12947, 0.128616, 0.167935, 0.125533, 0.105306, 0.121044, 0.1095]"
Cc1ncc(CN2CCNCC2)c2c1OCCO2,"[-0.384252, 0.217984, -0.408715, 0.040119, -0.061402, -0.048748, -0.192372, -0.068531, -0.00812, -0.444433, -0.010297, -0.061171, 0.123617, 0.03422, -0.22063, 0.007746, 0.017334, -0.219545, 0.122879, 0.123095, 0.129064, 0.083675, 0.07923, 0.055196, 0.070143, 0.043663, 0.068065, 0.066863, 0.238808, 0.069944, 0.068926, 0.043529, 0.067221, 0.098965, 0.0808, 0.082558, 0.094569]"
O=C(c1cn2ccnc(-c3ccccc3)c2n1)N1CCCCCC1,"[-0.577053, 0.444506, 0.060452, -0.130294, 0.084673, -0.069238, 0.008794, -0.342185, 0.154522, 0.033192, -0.11328, -0.101168, -0.088597, -0.100178, -0.114073, 0.184982, -0.400839, -0.150783, -0.016992, -0.142902, -0.132175, -0.118666, -0.145496, -0.017388, 0.148495, 0.137842, 0.108744, 0.106355, 0.10851, 0.104247, 0.106555, 0.106551, 0.084414, 0.066042, 0.074832, 0.080893, 0.065471, 0.067118, 0.064665, 0.06828, 0.082722, 0.076619, 0.067169, 0.064661]"
CC(O)c1nc2ccccc2n1CN1CCN(c2ccccc2)CC1,"[-0.412366, 0.239835, -0.556483, 0.236212, -0.499151, 0.154818, -0.163582, -0.119015, -0.111876, -0.172934, 0.087957, -0.122634, 0.073797, -0.203785, -0.05527, -0.044244, -0.191111, 0.186334, -0.205124, -0.080548, -0.143594, -0.077078, -0.216855, -0.041557, -0.053813, 0.127307, 0.115142, 0.125096, 0.060709, 0.377618, 0.120412, 0.103685, 0.10433, 0.112625, 0.065931, 0.081192, 0.056951, 0.079255, 0.060802, 0.08762, 0.113881, 0.102352, 0.101286, 0.100591, 0.109679, 0.08642, 0.064862, 0.079294, 0.055028]"
OC(CC1(c2ccccc2)CCC1)c1ccccn1,"[-0.56035, 0.191527, -0.230515, 0.119998, 0.0635, -0.151433, -0.09601, -0.119528, -0.098404, -0.149599, -0.194437, -0.12418, -0.19423, 0.180441, -0.175269, -0.035625, -0.15784, 0.093615, -0.376631, 0.374981, 0.04341, 0.098022, 0.083007, 0.103373, 0.099959, 0.101171, 0.100979, 0.103407, 0.082008, 0.082217, 0.069234, 0.074696, 0.080213, 0.081363, 0.1251, 0.109676, 0.116115, 0.086039]"
CCOCCN1CCC2N=c3c(Cl)cccc3=C2C1,"[-0.377551, 0.114434, -0.307076, 0.040183, -0.061306, -0.202692, -0.02703, -0.168149, 0.111158, -0.44985, 0.182882, 0.08105, -0.116136, -0.130744, -0.095301, -0.116318, -0.047552, 0.047995, -0.068453, 0.114126, 0.105908, 0.113112, 0.039535, 0.056544, 0.050184, 0.049101, 0.05743, 0.079494, 0.046283, 0.077846, 0.086329, 0.095927, 0.101499, 0.129804, 0.113106, 0.109336, 0.093702, 0.071191]"
CCn1c(C(C)C)c(N)c(=O)n1-c1ccc(Br)cc1,"[-0.358008, 0.002645, -0.069433, 0.016234, 0.105421, -0.361807, -0.366426, 0.008596, -0.61315, 0.409371, -0.524852, -0.143129, 0.171719, -0.1556, -0.126186, 0.100761, -0.151718, -0.12528, -0.146539, 0.111941, 0.104909, 0.115454, 0.068115, 0.086148, 0.065678, 0.112695, 0.111765, 0.105623, 0.112626, 0.107512, 0.110292, 0.310827, 0.302243, 0.116792, 0.125638, 0.126727, 0.132399]"
Ic1ccccc1-c1nc(-c2ccncc2)no1,"[-0.065676, 0.04888, -0.119434, -0.05764, -0.088502, -0.085169, -0.042747, 0.37397, -0.45091, 0.290004, 0.066923, -0.152743, 0.100023, -0.341152, 0.097003, -0.159786, -0.24736, -0.082518, 0.123632, 0.118828, 0.115469, 0.12343, 0.12568, 0.090247, 0.093066, 0.12648]"
O(N=C(Nc1cc2c(cc1)-c1c(cc(NC(=NOC)N)cc1)C2)N)C,"[-0.119648, -0.42985, 0.507718, -0.466122, 0.243828, -0.260821, 0.091311, -0.019327, -0.11963, -0.216916, -0.015239, 0.086629, -0.258501, 0.239506, -0.461332, 0.507533, -0.432281, -0.121513, -0.143504, -0.688598, -0.212025, -0.121527, -0.213498, -0.680332, -0.149632, 0.302651, 0.119674, 0.106959, 0.12042, 0.126553, 0.299461, 0.103303, 0.093662, 0.088341, 0.33408, 0.346747, 0.11042, 0.111015, 0.113551, 0.114997, 0.333359, 0.337393, 0.09122, 0.095052, 0.104912]"
COc1cc2c3c(c1)-c1c(N)cccc1CC3N(C)CC2,"[-0.129764, -0.219219, 0.266459, -0.319144, 0.10472, -0.088972, 0.077997, -0.285944, -0.126413, 0.280599, -0.647952, -0.253496, -0.072697, -0.216519, 0.096065, -0.213035, 0.09656, -0.220307, -0.218835, -0.031415, -0.188324, 0.094988, 0.107398, 0.094613, 0.118665, 0.123648, 0.319965, 0.30245, 0.116332, 0.101191, 0.104495, 0.099507, 0.093538, 0.04704, 0.10267, 0.09473, 0.076464, 0.068158, 0.06559, 0.084436, 0.093758]"
N#Cc1cccnc1-n1c(N2CCCC(CO)C2)nc2ccccc12,"[-0.412706, 0.285339, -0.060407, -0.033824, -0.142967, 0.125916, -0.33879, 0.323274, -0.212626, 0.413459, -0.235375, -0.007932, -0.147931, -0.148035, -0.050737, 0.092653, -0.55333, -0.037592, -0.478876, 0.155299, -0.163072, -0.115658, -0.102295, -0.177323, 0.098589, 0.133978, 0.136472, 0.103171, 0.068364, 0.053996, 0.069193, 0.086375, 0.073381, 0.075159, 0.051236, 0.061351, 0.038892, 0.368704, 0.081593, 0.074374, 0.121474, 0.1044, 0.106405, 0.116428]"
Brc1csc2snc(-c3ncco3)c12,"[-0.061554, 0.07539, -0.238409, 0.159514, -0.090521, 0.22901, -0.358053, 0.153787, 0.321712, -0.382903, -0.051232, 0.013089, -0.157305, -0.064568, 0.177602, 0.139764, 0.134678]"
CC(C)NC(=O)c1ccc(-n2cc(CCO)cn2)o1,"[-0.395009, 0.267157, -0.399399, -0.425597, 0.494115, -0.597534, 0.051951, -0.17549, -0.275838, 0.286711, 0.115747, -0.131154, 0.015226, -0.177525, 0.128365, -0.578138, -0.05086, -0.325945, -0.1809, 0.115544, 0.112295, 0.11877, 0.056204, 0.113567, 0.118887, 0.116428, 0.302735, 0.168781, 0.171815, 0.153975, 0.098082, 0.097459, 0.044126, 0.045015, 0.383037, 0.137395]"
S1C2=C(C#N)C3(C(C#N)C(=O)N2CC1)CCCCC3,"[-0.000742, 0.116611, -0.173099, 0.288893, -0.465098, 0.141896, -0.190463, 0.307512, -0.428024, 0.51365, -0.487629, -0.152916, 0.010789, -0.154583, -0.185412, -0.112344, -0.12539, -0.114345, -0.186924, 0.147366, 0.094317, 0.108483, 0.128053, 0.121076, 0.0854, 0.087882, 0.073309, 0.078129, 0.065996, 0.071473, 0.065087, 0.081233, 0.092835, 0.096978]"
CCC(C)n1c(O)c(C#N)c(C)c(C(=O)c2ccco2)c1=O,"[-0.323107, -0.134931, 0.181767, -0.393616, -0.188697, 0.437743, -0.436365, -0.260846, 0.287029, -0.46088, 0.221971, -0.380965, -0.279959, 0.410203, -0.461611, 0.06735, -0.152394, -0.200729, 0.06533, -0.137746, 0.485052, -0.525855, 0.101557, 0.105995, 0.103233, 0.07915, 0.080344, 0.075515, 0.116418, 0.122393, 0.124185, 0.417546, 0.141599, 0.141766, 0.140499, 0.154359, 0.149759, 0.126936]"
C[C@@H](NC(=O)/C=C/c1ccc2c(c1)OCO2)[P@@](=O)(O)CC(=O)O,"[-0.36, -0.033728, -0.414729, 0.593112, -0.62057, -0.24284, -0.09552, 0.08761, -0.163581, -0.202692, 0.15328, 0.15888, -0.247389, -0.260503, 0.227621, -0.260836, 1.118643, -0.76789, -0.635048, -0.567464, 0.746577, -0.566766, -0.542703, 0.128246, 0.122377, 0.130331, 0.11203, 0.299299, 0.143529, 0.11961, 0.118367, 0.142697, 0.136081, 0.084177, 0.076355, 0.448481, 0.197862, 0.198539, 0.438553]"
Cc1ccn(S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)n1,"[-0.386939, 0.28119, -0.306697, 0.012389, -0.067801, 1.166874, -0.556364, -0.543827, -0.335322, 0.000146, -0.172666, -0.162614, -0.026731, -0.298748, 0.449471, -0.450694, 0.158587, -0.381475, -0.394364, -0.369713, 0.131478, 0.126527, 0.130344, 0.155262, 0.134928, 0.162954, 0.158282, 0.098983, 0.097675, 0.083372, 0.081988, 0.07555, 0.130583, 0.124594, 0.110058, 0.121687, 0.111219, 0.114069, 0.117632, 0.11811]"
CCC(C)(C)NC(=O)C(C)Sc1nnc(OC(C)C)s1,"[-0.318573, -0.147924, 0.364237, -0.416017, -0.414448, -0.478246, 0.527713, -0.535924, -0.047035, -0.347507, -0.031338, 0.08013, -0.199397, -0.313439, 0.320851, -0.240775, 0.310737, -0.406684, -0.411416, 0.006836, 0.101491, 0.101272, 0.102895, 0.07686, 0.077312, 0.11195, 0.11467, 0.122627, 0.123492, 0.114376, 0.111512, 0.257621, 0.108536, 0.123096, 0.117859, 0.131439, 0.048359, 0.123391, 0.126131, 0.126642, 0.127094, 0.117326, 0.132267]"
COC(=O)C1(C)Cc2cc(OC(C)=O)c(OC(C)=O)cc2N1,"[-0.125922, -0.240588, 0.542981, -0.52785, 0.198333, -0.409834, -0.222064, 0.028139, -0.221724, 0.123604, -0.295177, 0.695061, -0.497185, -0.540711, 0.172244, -0.286678, 0.700029, -0.502769, -0.540919, -0.299388, 0.205592, -0.431199, 0.110179, 0.10397, 0.107076, 0.132063, 0.129255, 0.12715, 0.108021, 0.10653, 0.141032, 0.166198, 0.155271, 0.155315, 0.155637, 0.164869, 0.164031, 0.154013, 0.295414]"
Cn1c(=O)c2c(=O)c(Cl)c(N)[nH]c2n(C)c1=O,"[-0.20531, -0.194463, 0.524277, -0.499768, -0.362489, 0.411725, -0.516885, -0.206152, -0.080865, 0.399691, -0.647801, -0.371556, 0.34925, -0.153343, -0.221353, 0.577507, -0.563941, 0.125606, 0.115615, 0.119479, 0.340961, 0.346296, 0.329758, 0.116121, 0.118358, 0.149284]"
FC1(F)C(=O)N(C2OC(CO)C(O)C2)C=CC1(O)C#C,"[-0.195301, 0.372624, -0.180077, 0.391385, -0.458232, -0.168467, 0.296071, -0.334196, 0.084017, 0.052336, -0.549569, 0.209412, -0.565808, -0.27718, 0.048273, -0.3053, 0.2728, -0.544033, -0.061984, -0.297326, 0.066277, 0.051126, 0.074159, 0.063125, 0.378211, 0.049536, 0.380332, 0.118913, 0.128704, 0.11022, 0.142454, 0.399186, 0.248311]"
F[C@@H]1[C@@H](O)[C@H](n2c(=O)nc(N)cc2)O[C@H](CO)[C@H]1O,"[-0.198218, 0.124559, 0.078418, -0.532322, 0.230703, -0.180562, 0.648039, -0.583933, -0.61751, 0.529851, -0.649426, -0.369788, 0.111381, -0.335133, 0.101352, 0.0644, -0.531487, 0.107688, -0.567319, 0.070168, 0.063558, 0.383231, 0.078278, 0.349107, 0.354039, 0.14727, 0.11789, 0.06481, 0.065551, 0.064442, 0.394811, 0.053482, 0.362669]"
CC1=NCCN=C2C(=O)N(c3ccc(F)cc3)C(c3ccccn3)C12,"[-0.418082, 0.34012, -0.410041, -0.012524, -0.010966, -0.308147, 0.14004, 0.441422, -0.514421, -0.203459, 0.172822, -0.123531, -0.214107, 0.294741, -0.169053, -0.215013, -0.140722, 0.04478, 0.193957, -0.182162, -0.024763, -0.149449, 0.105212, -0.350376, -0.166646, 0.131667, 0.135947, 0.13302, 0.073308, 0.072384, 0.092621, 0.082733, 0.133245, 0.14253, 0.139246, 0.120289, 0.063768, 0.119696, 0.11367, 0.122484, 0.087149, 0.116614]"
Cc1cc(C#N)c2cc(OC(F)(F)F)ccc2n1,"[-0.411487, 0.339634, -0.192251, 0.055374, 0.279878, -0.415718, 0.018009, -0.224387, 0.277264, -0.3985, 0.963356, -0.259436, -0.262384, -0.24893, -0.168012, -0.127813, 0.20623, -0.39945, 0.136281, 0.136374, 0.13433, 0.14402, 0.14266, 0.146413, 0.128545]"
BrC[C@H]1O[C@@H](Nc2ncnc(N)c2[N+]([O-])=O)[C@H](O)[C@@H]1O,"[-0.139541, -0.162844, 0.144497, -0.318522, 0.267552, -0.417129, 0.416741, -0.479384, 0.314474, -0.509303, 0.476693, -0.609798, -0.250567, 0.612473, -0.415837, -0.4238, 0.092196, -0.549561, 0.154329, -0.549406, 0.133486, 0.128042, 0.083012, 0.055047, 0.298775, 0.091028, 0.354094, 0.345877, 0.057335, 0.366019, 0.055474, 0.378547]"
CC(C)n1[nH]c(=O)c2c1NC(=O)CC21C(=O)N(C)c2ccc(F)cc21,"[-0.380345, 0.203533, -0.40178, -0.072597, -0.377872, 0.505789, -0.553087, -0.305085, 0.280952, -0.435803, 0.621036, -0.526608, -0.30181, 0.057828, 0.452974, -0.508552, -0.112298, -0.203699, 0.111921, -0.155941, -0.217837, 0.280735, -0.169386, -0.242082, -0.000505, 0.119983, 0.128741, 0.113626, 0.045081, 0.113128, 0.121799, 0.120781, 0.309164, 0.337308, 0.146655, 0.143809, 0.109869, 0.124138, 0.111887, 0.120838, 0.139874, 0.143836]"
Fc1ccc(NC(=O)/C(=C(/N2CCCC2)N)C(=O)OCC)cc1,"[-0.174127, 0.272129, -0.223724, -0.165094, 0.232464, -0.433834, 0.566059, -0.569181, -0.51898, 0.456164, -0.119426, -0.025523, -0.14138, -0.135113, -0.018324, -0.646241, 0.576639, -0.589089, -0.297775, 0.126624, -0.368792, -0.174461, -0.223184, 0.139093, 0.12821, 0.273463, 0.085399, 0.081583, 0.077126, 0.089361, 0.086369, 0.082074, 0.072158, 0.079049, 0.331918, 0.343533, 0.065529, 0.059352, 0.11848, 0.114278, 0.114157, 0.114048, 0.138987]"
C[C@@H](c1cncs1)c1c(CCN(C)C)sc2ccccc12,"[-0.352174, 0.045066, -0.014031, -0.037388, -0.32071, 0.014428, 0.031552, -0.068636, 0.01252, -0.188956, -0.028665, -0.143115, -0.225605, -0.225576, -0.034439, 0.0161, -0.138381, -0.103821, -0.105503, -0.128516, 0.018144, 0.114255, 0.117717, 0.114477, 0.074897, 0.119252, 0.136912, 0.100058, 0.092181, 0.067161, 0.063004, 0.09983, 0.074411, 0.100366, 0.099151, 0.076759, 0.101665, 0.118575, 0.106009, 0.10501, 0.096014]"
S(=O)(=O)(NC(=O)/C(=C\C)C)c1ncc(C(F)(F)F)cc1,"[1.180646, -0.548224, -0.544982, -0.582672, 0.591555, -0.513036, -0.028929, -0.071175, -0.331374, -0.352898, 0.075986, -0.290331, 0.11845, -0.154622, 0.764715, -0.240815, -0.249493, -0.248532, -0.013274, -0.106934, 0.314, 0.102627, 0.118609, 0.115167, 0.123041, 0.120237, 0.125044, 0.124819, 0.111155, 0.140867, 0.150373]"
CC(C)S(=O)(=O)N(CC1(CO)COC1)c1ccccc1F,"[-0.359631, -0.020557, -0.351352, 1.10977, -0.560119, -0.591698, -0.322829, -0.067865, 0.048193, 0.066596, -0.536267, 0.014089, -0.313977, 0.012843, 0.07036, -0.144607, -0.111038, -0.063268, -0.219868, 0.241675, -0.139115, 0.125729, 0.128587, 0.112305, 0.106249, 0.125346, 0.120716, 0.131217, 0.08375, 0.079321, 0.048974, 0.053489, 0.377409, 0.068596, 0.05505, 0.060221, 0.071714, 0.126533, 0.110017, 0.11109, 0.142356]"
N#CCCC(C#N)(CCC#N)c1nc2ccccc2s1,"[-0.465264, 0.338862, -0.154694, -0.177044, 0.081893, 0.275213, -0.409528, -0.174421, -0.160458, 0.33796, -0.466383, 0.153557, -0.362999, 0.180876, -0.14537, -0.096208, -0.086283, -0.128948, -0.01054, 0.006189, 0.130435, 0.133403, 0.11823, 0.110359, 0.113085, 0.112526, 0.12237, 0.142785, 0.130521, 0.112558, 0.113064, 0.124253]"
O(c1c(C2=NNCC2c2ccccc2)ccc(OC)c1)C,"[-0.182102, 0.253906, -0.117557, 0.159982, -0.284865, -0.260432, -0.032031, -0.088797, 0.095283, -0.147994, -0.089294, -0.120115, -0.096138, -0.149403, -0.063131, -0.279395, 0.292111, -0.209574, -0.130085, -0.371675, -0.125726, 0.253817, 0.069049, 0.073407, 0.083592, 0.099911, 0.099379, 0.100055, 0.099006, 0.10205, 0.103242, 0.122079, 0.094853, 0.096658, 0.108928, 0.140266, 0.098083, 0.097947, 0.104715]"
CC(C)c1cc(SCC(=O)O)nc(-c2cnccn2)n1,"[-0.353609, 0.058096, -0.350238, 0.292781, -0.290186, 0.249803, -0.036852, -0.297124, 0.705446, -0.542194, -0.555479, -0.407253, 0.353637, 0.107306, 0.049223, -0.283402, 0.049877, 0.045359, -0.286843, -0.407187, 0.104781, 0.111088, 0.108241, 0.058576, 0.108315, 0.104449, 0.112018, 0.14465, 0.150667, 0.171166, 0.428227, 0.096749, 0.098181, 0.101731]"
CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1,"[-0.230656, -0.119108, -0.228276, -0.048549, -0.133292, 0.046744, -0.110146, -0.263437, 0.316622, -0.521773, -0.2335, -0.118865, 0.322355, -0.583423, -0.22576, -0.110149, -0.118141, -0.116117, -0.197799, 0.098877, 0.075169, 0.096277, 0.096156, 0.073504, 0.096077, 0.046815, 0.073814, 0.068143, 0.094168, 0.121101, 0.404063, 0.128621, 0.104628, 0.37476, 0.077768, 0.084292, 0.064205, 0.067054, 0.062282, 0.059836, 0.069437, 0.057039, 0.097855, 0.081332]"
S(=O)(=O)(N)c1ccc(-c2[n+]([O-])onc2Oc2ccccc2)cc1,"[1.227981, -0.597458, -0.59929, -0.810753, -0.110983, -0.066962, -0.121635, 0.101244, -0.08935, 0.404252, -0.37812, -0.02349, -0.312422, 0.309343, -0.1983, 0.250236, -0.193519, -0.06721, -0.113225, -0.070005, -0.199759, -0.113357, -0.074292, 0.362269, 0.362885, 0.12874, 0.127631, 0.134976, 0.114263, 0.110669, 0.11153, 0.139789, 0.123625, 0.130698]"
COC(=O)C1NC(O)C2CCC1N2C(=O)OC(C)(C)C,"[-0.126755, -0.249531, 0.572645, -0.517546, -0.017078, -0.491784, 0.323438, -0.58149, 0.043686, -0.16447, -0.170539, 0.099888, -0.305416, 0.681757, -0.59052, -0.361307, 0.454013, -0.437625, -0.421661, -0.434566, 0.106328, 0.111952, 0.105731, 0.071502, 0.269382, 0.031418, 0.369445, 0.081908, 0.07814, 0.091457, 0.089452, 0.092297, 0.079314, 0.12588, 0.120249, 0.128423, 0.120853, 0.122269, 0.122767, 0.124561, 0.123173, 0.128364]"
NCCn1ccnc1Cc1cnn(-c2ccccc2)c1,"[-0.645699, 0.048238, -0.053714, -0.014705, -0.156663, -0.049174, -0.470744, 0.274283, -0.217323, 0.006255, -0.056495, -0.313275, 0.141627, 0.149584, -0.168176, -0.080049, -0.115902, -0.079069, -0.180169, -0.139084, 0.282827, 0.281933, 0.064836, 0.04246, 0.092313, 0.077048, 0.128689, 0.113365, 0.126079, 0.104688, 0.130236, 0.118965, 0.110893, 0.104814, 0.10716, 0.101693, 0.132255]"
Cc1ccc(S(=O)(=O)NC(=O)C#CCOC2CCCCO2)cc1,"[-0.388541, 0.198914, -0.156702, -0.060074, -0.145159, 1.201151, -0.565487, -0.560141, -0.585931, 0.662404, -0.516216, -0.255012, 0.023878, 0.098352, -0.352185, 0.360429, -0.247042, -0.102167, -0.166921, 0.07532, -0.334786, -0.064459, -0.153482, 0.131543, 0.126094, 0.128263, 0.124228, 0.125681, 0.336996, 0.075732, 0.088129, 0.03604, 0.096032, 0.107307, 0.071719, 0.075127, 0.07636, 0.078482, 0.033045, 0.072483, 0.126428, 0.124167]"
Cc1ccccc1S[C@@H](c1ccccc1)[C@@H]1CNCCO1,"[-0.374728, 0.138879, -0.158541, -0.088432, -0.108235, -0.125531, 0.008733, -0.156722, -0.08778, 0.076803, -0.134515, -0.089259, -0.106815, -0.087873, -0.132041, 0.146481, -0.064767, -0.41979, -0.027773, 0.044468, -0.309455, 0.10752, 0.116796, 0.116481, 0.10712, 0.101826, 0.104991, 0.107138, 0.082501, 0.100972, 0.102747, 0.100924, 0.100516, 0.101536, 0.05595, 0.082045, 0.074584, 0.246828, 0.072841, 0.061995, 0.040036, 0.071548]"
NCCc1nc(C2CCCCC2)oc1-c1ccccn1,"[-0.705271, 0.090913, -0.20737, 0.163853, -0.49687, 0.388057, -0.064736, -0.14648, -0.123203, -0.125679, -0.124833, -0.145351, -0.211687, 0.031703, 0.190347, -0.176724, -0.036711, -0.163183, 0.088373, -0.325574, 0.258681, 0.275063, 0.057075, 0.053868, 0.094297, 0.096451, 0.089847, 0.077869, 0.079139, 0.069982, 0.069192, 0.065863, 0.067974, 0.069992, 0.069928, 0.078647, 0.079028, 0.124466, 0.115115, 0.119215, 0.088732]"
O=C(OC1C2C3(O)C(C)(COC(O)C3C(C)C1)CC2(C)C)C,"[-0.557066, 0.681462, -0.297357, 0.201461, -0.180349, 0.261397, -0.577586, 0.091064, -0.37577, 0.025806, -0.350419, 0.401683, -0.580321, -0.205252, 0.087227, -0.369164, -0.23446, -0.232988, 0.230883, -0.383375, -0.381886, -0.496999, 0.044227, 0.076934, 0.372714, 0.106171, 0.104292, 0.113257, 0.072135, 0.067644, 0.021904, 0.388307, 0.082693, 0.043758, 0.105052, 0.103703, 0.104852, 0.093845, 0.082222, 0.084701, 0.088494, 0.103848, 0.099053, 0.100094, 0.108709, 0.102119, 0.103371, 0.150106, 0.157193, 0.160616]"
Cc1cccc(OC(C)(C)c2nc(C3CCOC3)no2)c1,"[-0.377197, 0.180287, -0.187745, -0.073575, -0.220855, 0.274605, -0.332157, 0.321908, -0.426812, -0.426075, 0.333065, -0.481818, 0.3176, -0.054405, -0.178557, 0.072151, -0.305809, 0.044183, -0.286448, -0.072488, -0.268618, 0.119064, 0.11919, 0.119492, 0.108589, 0.104977, 0.130884, 0.130285, 0.134735, 0.14012, 0.136327, 0.129535, 0.134965, 0.095376, 0.091316, 0.091121, 0.045407, 0.061876, 0.051908, 0.073922, 0.12967]"
COc1ccc(OC)c(-c2ccc(C(C)(C)N)c(C)n2)c1,"[-0.12962, -0.219385, 0.235819, -0.223442, -0.213634, 0.19196, -0.202267, -0.131603, -0.049738, 0.225197, -0.18082, -0.093747, -0.086642, 0.369161, -0.401922, -0.40365, -0.731012, 0.278562, -0.400233, -0.410416, -0.224916, 0.091941, 0.10638, 0.091459, 0.119787, 0.116943, 0.094929, 0.093043, 0.107445, 0.117895, 0.098516, 0.114367, 0.114637, 0.113935, 0.115423, 0.1151, 0.117993, 0.284659, 0.289963, 0.126232, 0.123954, 0.118079, 0.129668]"
NCC1(CO)CCCN(Cc2ccccc2)CC1,"[-0.673413, 0.014222, 0.074428, 0.070752, -0.545631, -0.167384, -0.136515, -0.02348, -0.197364, -0.090532, 0.082704, -0.149855, -0.097526, -0.111123, -0.096431, -0.14764, -0.023149, -0.198811, 0.279031, 0.285825, 0.041942, 0.057458, 0.031203, 0.067299, 0.34504, 0.062842, 0.08246, 0.078815, 0.065999, 0.051983, 0.03869, 0.075542, 0.073125, 0.103158, 0.102097, 0.101901, 0.101567, 0.102069, 0.069654, 0.051109, 0.074292, 0.073646]"
c1ccc(-c2nnnn2C2(n3cccn3)CCCCC2)cc1,"[-0.08409, -0.084212, -0.114822, 0.016617, 0.228398, -0.321993, -0.088378, -0.121589, -0.016183, 0.290245, 0.06821, -0.066929, -0.232895, 0.002964, -0.294569, -0.220042, -0.10255, -0.121343, -0.116456, -0.228171, -0.110963, -0.082389, 0.108737, 0.111776, 0.117535, 0.132416, 0.148366, 0.121049, 0.108661, 0.099267, 0.071154, 0.079506, 0.067134, 0.069644, 0.080823, 0.051888, 0.096513, 0.106464, 0.1194, 0.110807]"
CCC(N)C(O)(c1cc(F)cc(F)c1)C(F)(F)F,"[-0.321468, -0.150401, 0.145682, -0.67414, 0.075336, -0.524248, 0.091808, -0.299347, 0.341368, -0.159385, -0.364134, 0.336646, -0.158174, -0.275551, 0.690465, -0.236522, -0.237829, -0.244452, 0.098202, 0.109242, 0.104208, 0.080922, 0.084326, 0.071924, 0.300608, 0.300338, 0.354612, 0.134153, 0.174829, 0.150982]"
CCOc1cc(Sc2ccc(C)cc2)c(OCC)cc1[N+]#N,"[-0.365464, 0.126471, -0.211652, 0.259205, -0.261033, 0.053062, 0.043629, 0.024425, -0.108715, -0.148171, 0.185987, -0.385876, -0.148461, -0.110172, 0.215263, -0.216738, 0.119974, -0.364515, -0.255735, 0.031786, 0.3137, 0.023446, 0.124781, 0.127565, 0.125266, 0.075518, 0.076452, 0.126673, 0.117917, 0.122254, 0.132635, 0.124791, 0.125364, 0.121965, 0.117514, 0.066727, 0.067553, 0.124046, 0.122924, 0.122714, 0.156921]"
CCc1ccc(I)c(CC)c1NC(C)=O,"[-0.3241, -0.104701, 0.036692, -0.139216, -0.12355, 0.002381, -0.101198, 0.020016, -0.112925, -0.312694, 0.109044, -0.446774, 0.640583, -0.475713, -0.608923, 0.102269, 0.10413, 0.108745, 0.085254, 0.082173, 0.115683, 0.118132, 0.076907, 0.079246, 0.108949, 0.104456, 0.095376, 0.307013, 0.141713, 0.156485, 0.154548]"
O=C(Nc1nc(Sc2ccccc2)ns1)C1CC=CC1,"[-0.480005, 0.560559, -0.416992, 0.346773, -0.482504, 0.347058, -0.068699, 0.069318, -0.118232, -0.089149, -0.09527, -0.087418, -0.132538, -0.43693, 0.139922, -0.091651, -0.1338, -0.129792, -0.116301, -0.136401, 0.334129, 0.116321, 0.111553, 0.106004, 0.10621, 0.11354, 0.097548, 0.086056, 0.085959, 0.110346, 0.108594, 0.090401, 0.085391]"
Cc1cccc(C)c1N(CC(C)N)S(C)(=O)=O,"[-0.373896, 0.109648, -0.164789, -0.089121, -0.1723, 0.099172, -0.369823, 0.056454, -0.332887, -0.065651, 0.23443, -0.402925, -0.714907, 1.216253, -0.527318, -0.600666, -0.587062, 0.121443, 0.127416, 0.117985, 0.107358, 0.10499, 0.108625, 0.120168, 0.105228, 0.120937, 0.093845, 0.067855, 0.045592, 0.111131, 0.100604, 0.111767, 0.28497, 0.282705, 0.181738, 0.188457, 0.182574]"
CCCOC(=O)CCNC1(c2ccccc2Cl)CCCCC1=O,"[-0.322987, -0.116439, 0.075524, -0.304655, 0.633771, -0.555751, -0.301746, 0.042199, -0.448556, 0.117599, -0.012975, -0.125375, -0.105509, -0.078374, -0.162352, 0.128629, -0.117798, -0.205568, -0.132697, -0.10238, -0.242426, 0.445683, -0.451917, 0.098663, 0.103973, 0.103045, 0.080685, 0.075823, 0.065817, 0.071102, 0.112234, 0.129766, 0.070036, 0.046507, 0.239859, 0.107174, 0.103419, 0.110316, 0.122502, 0.087269, 0.093144, 0.074446, 0.080289, 0.073051, 0.078647, 0.109559, 0.106776]"
Clc1ncc(CN2C(N[N+]([O-])=O)=NCOC2)cc1,"[-0.135363, 0.296823, -0.362316, 0.064974, 0.024727, -0.066784, -0.24298, 0.451433, -0.39149, 0.721515, -0.387177, -0.417379, -0.518612, 0.210849, -0.329467, 0.148279, -0.058812, -0.186614, 0.093132, 0.102341, 0.092571, 0.33277, 0.084761, 0.060252, 0.06778, 0.087728, 0.116758, 0.1403]"
COc1ccc(OC)c(C(CCN)(OC)OC)c1,"[-0.132404, -0.221358, 0.234048, -0.212714, -0.219302, 0.202891, -0.18555, -0.136035, -0.112398, 0.416924, -0.28301, 0.092357, -0.698931, -0.313105, -0.11455, -0.288625, -0.119293, -0.216225, 0.093558, 0.093163, 0.107134, 0.117212, 0.120734, 0.093244, 0.107826, 0.09223, 0.10424, 0.092685, 0.066591, 0.027914, 0.280536, 0.277182, 0.101568, 0.079744, 0.073827, 0.076203, 0.088674, 0.090485, 0.12253]"
CC(c1ccccc1C(F)(F)F)N1CCNCC1,"[-0.375471, 0.111412, 0.069272, -0.117895, -0.076957, -0.099275, -0.088889, -0.186877, 0.756777, -0.248004, -0.247114, -0.253461, -0.22723, -0.061008, -0.010857, -0.435598, -0.007311, -0.058529, 0.119927, 0.112276, 0.116871, 0.028346, 0.103778, 0.110354, 0.110057, 0.114353, 0.068524, 0.061648, 0.054398, 0.065566, 0.235042, 0.058467, 0.069501, 0.076673, 0.051234]"
CCc1cc(NC(C)c2nncn2C(C)C)n2nc(C)c(C)c2n1,"[-0.312669, -0.149283, 0.313054, -0.411562, 0.342814, -0.400393, 0.15038, -0.371468, 0.171647, -0.294962, -0.279657, 0.070525, -0.068446, 0.21003, -0.391245, -0.391572, 0.028888, -0.396404, 0.220071, -0.375649, -0.111446, -0.317883, 0.22071, -0.463644, 0.100099, 0.104269, 0.106319, 0.089518, 0.091523, 0.150343, 0.292887, 0.078528, 0.122878, 0.123665, 0.12485, 0.128472, 0.034315, 0.121407, 0.127789, 0.117472, 0.126281, 0.119032, 0.120326, 0.132568, 0.12763, 0.129589, 0.110683, 0.111335, 0.116385]"
CCCNc1nc(-c2ccccc2Cl)c(C#N)c(N)c1C#N,"[-0.325748, -0.102754, 0.033716, -0.350945, 0.395332, -0.445663, 0.258989, -0.038126, -0.093569, -0.100452, -0.068777, -0.152411, 0.12215, -0.107961, -0.225013, 0.288818, -0.461009, 0.337953, -0.607859, -0.260493, 0.303953, -0.464682, 0.104615, 0.10275, 0.103723, 0.075926, 0.076754, 0.066808, 0.070823, 0.291385, 0.11743, 0.111025, 0.113345, 0.128803, 0.355403, 0.345762]"
COc1ccc(OC)c(C2(C(=O)O)CCCC2C)c1,"[-0.13431, -0.220184, 0.242213, -0.224111, -0.216086, 0.179826, -0.166676, -0.136273, 0.002725, -0.031687, 0.641905, -0.562685, -0.527122, -0.163574, -0.115646, -0.163634, 0.059326, -0.361253, -0.250144, 0.107805, 0.09422, 0.092565, 0.119574, 0.119728, 0.106223, 0.093921, 0.096095, 0.416944, 0.074994, 0.079511, 0.064438, 0.061112, 0.069212, 0.067052, 0.055566, 0.101113, 0.104988, 0.100727, 0.121601]"
Cc1nc(C2C(N)CCCN2Cc2ccccc2)no1,"[-0.442211, 0.476327, -0.495036, 0.298973, -0.006012, 0.180761, -0.717043, -0.168392, -0.145761, -0.020518, -0.200098, -0.076745, 0.084201, -0.134755, -0.097216, -0.114926, -0.097757, -0.157119, -0.288061, -0.111869, 0.159163, 0.160259, 0.160129, 0.088334, 0.027583, 0.285061, 0.284141, 0.077991, 0.078934, 0.064813, 0.076637, 0.069418, 0.053101, 0.082226, 0.053865, 0.103641, 0.10216, 0.101366, 0.100397, 0.104041]"
CCOC(=O)CC1(NC(=O)OC(C)(C)C)COC1,"[-0.376689, 0.129559, -0.318805, 0.634059, -0.51289, -0.35814, 0.262826, -0.527361, 0.734576, -0.570292, -0.388302, 0.454779, -0.423424, -0.437033, -0.436435, -0.028741, -0.306119, -0.030321, 0.121416, 0.118442, 0.114381, 0.06859, 0.063122, 0.139421, 0.139629, 0.309533, 0.120937, 0.120444, 0.120394, 0.121255, 0.126796, 0.124331, 0.12358, 0.127375, 0.120813, 0.082336, 0.076562, 0.076385, 0.083012]"
Nc1cc(OC(F)(F)F)ccc1I,"[-0.645432, 0.309263, -0.331369, 0.316637, -0.388921, 0.972328, -0.257733, -0.258114, -0.254975, -0.281796, -0.063318, -0.096786, -0.089904, 0.316116, 0.337941, 0.158249, 0.136209, 0.121604]"
Cc1cc(S(=O)(=O)NCC(C)O)cc(N)c1C,"[-0.368307, 0.123792, -0.198676, -0.089748, 1.167429, -0.585698, -0.59836, -0.539882, -0.043158, 0.28071, -0.417111, -0.585605, -0.227184, 0.242324, -0.660434, -0.001008, -0.354703, 0.119915, 0.123281, 0.118589, 0.110282, 0.321827, 0.073128, 0.087996, 0.046771, 0.113633, 0.117792, 0.116105, 0.373178, 0.132923, 0.328798, 0.313343, 0.119459, 0.115827, 0.122771]"
CCc1ncnc(Oc2ccc(C(=O)Nc3cccnc3)cc2)c1F,"[-0.314514, -0.131588, 0.202826, -0.420571, 0.266395, -0.43709, 0.341402, -0.237226, 0.265398, -0.186745, -0.093525, -0.061474, 0.538121, -0.52062, -0.410294, 0.205033, -0.138714, -0.130587, 0.062996, -0.328342, -0.01681, -0.080964, -0.185539, 0.044557, -0.103246, 0.108737, 0.103057, 0.1099, 0.099028, 0.091187, 0.088221, 0.144205, 0.117585, 0.302365, 0.131801, 0.122192, 0.086745, 0.098518, 0.123396, 0.144186]"
CC(C)(C)OC(=O)N1CCC(C2=CC3NC(=O)NC3C=C2)CC1,"[-0.435681, 0.453666, -0.435579, -0.421379, -0.360675, 0.668749, -0.60031, -0.234611, -0.016718, -0.179337, -0.00538, 0.068075, -0.233259, 0.145068, -0.51087, 0.681049, -0.626985, -0.514683, 0.13107, -0.140822, -0.154815, -0.180125, -0.010953, 0.127692, 0.121943, 0.124081, 0.123824, 0.120262, 0.126838, 0.119783, 0.121061, 0.120331, 0.060222, 0.083726, 0.087206, 0.085568, 0.060742, 0.125835, 0.04872, 0.331818, 0.32545, 0.052424, 0.120246, 0.109203, 0.083945, 0.088641, 0.060711, 0.084232]"
O=C(N1N(c2ccccc2)CCC1Nc1ncccc1)C,"[-0.537388, 0.570093, -0.192052, -0.110904, 0.150151, -0.189152, -0.081043, -0.129645, -0.079259, -0.188533, -0.040126, -0.215821, 0.252483, -0.471004, 0.404319, -0.44845, 0.11232, -0.209958, -0.026238, -0.234849, -0.470367, 0.116411, 0.104619, 0.103432, 0.105618, 0.11088, 0.093372, 0.071181, 0.116172, 0.10241, 0.064277, 0.283909, 0.07725, 0.111544, 0.107668, 0.122578, 0.148132, 0.152285, 0.143689]"
CCc1c2c(nc(Br)c1C(=O)O)CCC2,"[-0.322316, -0.117381, 0.108833, -0.037599, 0.251133, -0.393901, 0.232344, -0.115604, -0.200508, 0.674028, -0.538711, -0.539362, -0.195917, -0.105378, -0.154246, 0.104501, 0.111885, 0.109662, 0.087372, 0.090309, 0.427127, 0.100665, 0.101431, 0.074322, 0.074153, 0.087579, 0.085577]"
CNC(=O)c1nnn(Cc2ccccc2)c1NC(C)=O,"[-0.157537, -0.360659, 0.520637, -0.550313, -0.093957, -0.235428, -0.13758, 0.066353, -0.082433, 0.066272, -0.14283, -0.082111, -0.098545, -0.091206, -0.136723, 0.226189, -0.472078, 0.66434, -0.491994, -0.568419, 0.114324, 0.095007, 0.098392, 0.300503, 0.105616, 0.118492, 0.110013, 0.107828, 0.106774, 0.108227, 0.108511, 0.326849, 0.15517, 0.139132, 0.163184]"
O=c1[nH]ncc(N2CCCC2)c1-c1ccc2c(c1)OCCO2,"[-0.605773, 0.479653, -0.220833, -0.170667, -0.086851, 0.159106, -0.089626, -0.01598, -0.13747, -0.139312, -0.021214, -0.229842, 0.102179, -0.152252, -0.192476, 0.138443, 0.14293, -0.233922, -0.240866, 0.017267, 0.013748, -0.245063, 0.314019, 0.098115, 0.061537, 0.075622, 0.084649, 0.07738, 0.084925, 0.079239, 0.066915, 0.072728, 0.109335, 0.128974, 0.13601, 0.094113, 0.073459, 0.095199, 0.076603]"
NC1Cc2oc(C3CC3)cc2-c2oc(C(=O)O)cc21,"[-0.69934, 0.227332, -0.249887, 0.223048, -0.188302, 0.213148, -0.078025, -0.218781, -0.222319, -0.280054, -0.123821, 0.207673, -0.161518, 0.000931, 0.586177, -0.542461, -0.52833, -0.183696, -0.094276, 0.282476, 0.289966, 0.034173, 0.106441, 0.115604, 0.098025, 0.11841, 0.116073, 0.115874, 0.11254, 0.158503, 0.405735, 0.15868]"
O=C(O/C(=C/C(OC/C=C/C1OC(C)(C)C(=O)C1)=C)C)C,"[-0.53476, 0.699019, -0.321755, 0.344109, -0.343838, 0.34028, -0.254183, 0.081862, -0.13283, -0.184476, 0.234509, -0.3566, 0.274399, -0.416737, -0.413244, 0.4523, -0.456948, -0.339297, -0.538924, -0.425164, -0.503394, 0.145611, 0.068965, 0.068165, 0.113627, 0.114485, 0.050812, 0.130956, 0.120521, 0.127569, 0.129392, 0.123283, 0.124334, 0.141105, 0.135303, 0.148113, 0.16447, 0.141621, 0.138735, 0.129434, 0.161048, 0.153044, 0.165077]"
S=C1NC(N)=C(C#N)C(c2c(F)cccc2)C1C(=O)N,"[-0.427644, 0.327528, -0.328911, 0.407796, -0.65403, -0.2323, 0.291562, -0.486782, 0.011281, -0.058013, 0.247822, -0.154345, -0.225469, -0.065446, -0.122287, -0.106399, -0.207965, 0.61927, -0.553899, -0.692334, 0.32374, 0.345022, 0.345157, 0.091618, 0.138711, 0.110064, 0.10989, 0.120935, 0.129388, 0.34108, 0.35496]"
COc1c2occc2c(OC)c2c(=O)cc(C(F)F)oc12,"[-0.133391, -0.169601, 0.052543, 0.119332, -0.156893, 0.055406, -0.214614, -0.092405, 0.216465, -0.221563, -0.133759, -0.236135, 0.466168, -0.483496, -0.334292, 0.177763, 0.389912, -0.214569, -0.214115, -0.157069, 0.157082, 0.102358, 0.10846, 0.102825, 0.127545, 0.156119, 0.100255, 0.082241, 0.108058, 0.169485, 0.069888]"
[O-][n+]1nc(=NCc2ccccc2)n(O)c2c1cccc2,"[-0.403948, 0.481768, -0.357602, 0.36163, -0.387485, -0.014818, 0.089436, -0.165706, -0.098941, -0.117153, -0.096048, -0.143524, 0.009157, -0.396933, 0.111614, -0.004542, -0.103799, -0.101074, -0.038776, -0.176739, 0.087774, 0.071632, 0.106232, 0.101832, 0.101524, 0.102371, 0.100988, 0.379812, 0.134788, 0.117642, 0.115977, 0.132912]"
O=c1oc2ccccc2n1Cn1c(=O)oc2ccccc12,"[-0.527434, 0.647782, -0.256574, 0.181751, -0.185931, -0.100006, -0.101523, -0.161737, 0.077308, -0.235536, 0.115027, -0.220192, 0.648698, -0.517012, -0.260276, 0.177807, -0.176034, -0.102764, -0.098746, -0.170936, 0.069659, 0.145273, 0.112187, 0.111473, 0.111129, 0.107404, 0.115682, 0.141932, 0.112526, 0.111489, 0.127575]"
COc1ccc2c(c1)=C(C)C(C1CC3CN(C)C(=O)C34CCCN14)N=2,"[-0.128404, -0.205846, 0.248285, -0.148572, -0.141599, 0.228288, -0.040313, -0.298422, 0.075335, -0.361905, 0.034375, 0.105936, -0.200665, -0.027523, -0.055972, -0.109856, -0.212942, 0.427311, -0.559212, 0.091683, -0.179834, -0.139285, -0.02367, -0.249249, -0.433018, 0.110621, 0.096915, 0.096912, 0.130059, 0.123941, 0.116648, 0.117929, 0.120326, 0.120795, 0.094325, 0.046039, 0.089632, 0.081988, 0.071073, 0.068956, 0.066995, 0.097759, 0.116839, 0.101682, 0.078432, 0.08458, 0.079269, 0.066868, 0.068314, 0.058174]"
O=C(OCC=C)N1C(=O)[C@H]([C@H](OC(=O)NCCc2ccccc2)C)C1,"[-0.56532, 0.701002, -0.313531, 0.082689, -0.062155, -0.336705, -0.288414, 0.541751, -0.466298, -0.187789, 0.258752, -0.364183, 0.71878, -0.603732, -0.468045, 0.047516, -0.209685, 0.108633, -0.157199, -0.093234, -0.115278, -0.09692, -0.161118, -0.416806, -0.044914, 0.081425, 0.081207, 0.104665, 0.142762, 0.136257, 0.12749, 0.053371, 0.314494, 0.071027, 0.077522, 0.094777, 0.090576, 0.108564, 0.102652, 0.103754, 0.10259, 0.106084, 0.131049, 0.128773, 0.130492, 0.099733, 0.102937]"
COc1ccc(OC)c2c1c(C1(CN)CC1)cn2C,"[-0.139547, -0.164734, 0.208134, -0.277067, -0.221114, 0.145277, -0.245507, -0.132306, 0.012379, -0.139813, -0.067038, 0.096381, 0.03155, -0.696803, -0.260636, -0.261331, -0.146148, 0.041943, -0.218621, 0.109317, 0.099121, 0.099002, 0.120896, 0.133399, 0.087998, 0.0934, 0.106054, 0.059827, 0.059268, 0.28434, 0.284142, 0.114325, 0.100605, 0.113244, 0.100876, 0.124142, 0.111703, 0.12463, 0.10871]"
CCC(C)n1ncc(C(=O)N2CC(C)(C)C2(C)C)c1C1CC1,"[-0.320673, -0.127376, 0.141501, -0.386064, 0.086032, -0.321984, -0.026401, -0.228187, 0.514119, -0.56613, -0.246167, -0.087855, 0.154001, -0.379542, -0.375288, 0.28408, -0.409496, -0.405874, 0.112759, -0.056725, -0.222133, -0.231824, 0.100494, 0.100412, 0.106193, 0.079067, 0.08055, 0.05448, 0.120593, 0.114738, 0.121258, 0.11843, 0.077314, 0.081617, 0.110247, 0.111651, 0.111379, 0.110821, 0.110574, 0.107092, 0.121564, 0.115552, 0.118715, 0.123843, 0.11725, 0.113923, 0.11072, 0.118827, 0.110856, 0.118595, 0.112474]"
CCC(N)(CC)Cc1cc(OC)c(OC)c(OC)c1,"[-0.32135, -0.16064, 0.299849, -0.745635, -0.149133, -0.319723, -0.240545, 0.150609, -0.290664, 0.179539, -0.201851, -0.122181, 0.001117, -0.217099, -0.141452, 0.17429, -0.21054, -0.127756, -0.294794, 0.098185, 0.092844, 0.096562, 0.073489, 0.065484, 0.273437, 0.28673, 0.077564, 0.076729, 0.100615, 0.104195, 0.100149, 0.088051, 0.091176, 0.125243, 0.096027, 0.089358, 0.094074, 0.106103, 0.095988, 0.097478, 0.09667, 0.086038, 0.09924, 0.126532]"
Cc1cc(C(O)(c2ccc(C(C)C)cc2)C2CCN(C)CC2)sn1,"[-0.398715, 0.343101, -0.260943, -0.013936, 0.267379, -0.566483, -0.011631, -0.123831, -0.157574, 0.081243, 0.082702, -0.362076, -0.362801, -0.147802, -0.118654, -0.03714, -0.183505, -0.022398, -0.1917, -0.235655, -0.021796, -0.177621, 0.134835, -0.468243, 0.132216, 0.139598, 0.139272, 0.147484, 0.384425, 0.101984, 0.108737, 0.055589, 0.106058, 0.103043, 0.107752, 0.103543, 0.104812, 0.108592, 0.111872, 0.108244, 0.068969, 0.080661, 0.078134, 0.071364, 0.044998, 0.098521, 0.076349, 0.097522, 0.070068, 0.046063, 0.086651, 0.070722]"
CCC12C=C(C(=O)OC)N3c4ccccc4C4CCN(CCC1)C2C34,"[-0.323963, -0.125576, 0.114685, -0.213198, 0.008096, 0.549765, -0.530872, -0.244676, -0.125235, -0.161832, 0.139752, -0.200144, -0.088209, -0.140084, -0.132601, -0.010177, -0.029568, -0.173732, -0.01978, -0.226207, -0.02872, -0.144568, -0.171474, 0.021417, 0.046961, 0.106112, 0.100412, 0.103679, 0.075283, 0.067897, 0.116217, 0.112586, 0.107361, 0.105286, 0.107866, 0.104393, 0.100098, 0.107323, 0.071678, 0.079133, 0.091921, 0.056944, 0.052971, 0.03833, 0.067303, 0.077956, 0.079754, 0.076803, 0.083815, 0.060678, 0.058143]"
P(=O)(N1CC1)(N1CC1)NC12CC3CC(C1)CC(C2)C3,"[1.237498, -0.799911, -0.423842, -0.084674, -0.083997, -0.402221, -0.084178, -0.083612, -0.660681, 0.309804, -0.247745, 0.049785, -0.1974, 0.054796, -0.239445, -0.196413, 0.04884, -0.231913, -0.193225, 0.111674, 0.102739, 0.108082, 0.104009, 0.116772, 0.10588, 0.106941, 0.112613, 0.291293, 0.079698, 0.08425, 0.04858, 0.071268, 0.071327, 0.044122, 0.082475, 0.088566, 0.072325, 0.071496, 0.04528, 0.083543, 0.082354, 0.07395, 0.069296]"
s1c(NC(=O)CN2C(=O)N(C)C3(C2=O)CCCCC3)ncc1,"[0.061534, 0.321334, -0.410867, 0.553171, -0.483717, -0.143518, -0.243721, 0.569903, -0.549011, -0.21302, -0.191138, 0.113317, 0.465483, -0.487781, -0.184642, -0.115346, -0.12906, -0.116884, -0.186734, -0.430951, 0.046393, -0.252024, 0.336754, 0.134887, 0.132416, 0.11692, 0.106895, 0.100867, 0.09067, 0.090789, 0.075788, 0.066955, 0.069452, 0.073003, 0.07714, 0.064835, 0.094166, 0.097736, 0.114883, 0.163125]"
CCC1c2ccsc2CCN1C(=O)CC(C)N,"[-0.324852, -0.124124, 0.100712, -0.021761, -0.156714, -0.19269, 0.025458, -0.015898, -0.170335, -0.016864, -0.190729, 0.517542, -0.57188, -0.339399, 0.279401, -0.385079, -0.732584, 0.099021, 0.105572, 0.096961, 0.080261, 0.076563, 0.07177, 0.129355, 0.150138, 0.095231, 0.103496, 0.084391, 0.069034, 0.11429, 0.105964, 0.041753, 0.105599, 0.110108, 0.114525, 0.281488, 0.284274]"
CC1(C2CC2)Nc2ccccc2C(=O)N1CC1CCCO1,"[-0.425904, 0.377925, -0.118753, -0.229959, -0.217908, -0.454259, 0.246113, -0.226585, -0.055348, -0.157525, -0.066614, -0.167379, 0.48638, -0.558064, -0.241046, -0.086613, 0.187394, -0.190074, -0.151575, 0.067983, -0.318308, 0.134866, 0.13277, 0.127016, 0.097505, 0.108093, 0.115457, 0.112237, 0.108489, 0.293173, 0.120796, 0.10095, 0.104811, 0.111903, 0.101773, 0.070143, 0.039849, 0.082677, 0.081921, 0.076145, 0.07626, 0.060573, 0.042714]"
OCC12CCCNC1CCN(Cc1cnc(-c3cccs3)nc1)C2,"[-0.539375, 0.06797, 0.043067, -0.16917, -0.149422, 0.018683, -0.46286, 0.127667, -0.206083, -0.024281, -0.198672, -0.062969, -0.014968, 0.086724, -0.38895, 0.370402, -0.084579, -0.119933, -0.120643, -0.176842, 0.087651, -0.396169, 0.114013, -0.082981, 0.359261, 0.067141, 0.046257, 0.065211, 0.07604, 0.077489, 0.072347, 0.063065, 0.037638, 0.244202, 0.018722, 0.07749, 0.078858, 0.06415, 0.062753, 0.054798, 0.087097, 0.093982, 0.125043, 0.129022, 0.15288, 0.093583, 0.069942, 0.064746]"
CCCCN(C)S(=O)(=O)N1c2ccccc2CC1C(N)=O,"[-0.324306, -0.067552, -0.155074, -0.017459, -0.258362, -0.209226, 1.160265, -0.550452, -0.548992, -0.344954, 0.147059, -0.180083, -0.083672, -0.106027, -0.135747, 0.038285, -0.199779, 0.017735, 0.5878, -0.670335, -0.60161, 0.094687, 0.095534, 0.096754, 0.059074, 0.062156, 0.072543, 0.068381, 0.074824, 0.077202, 0.119739, 0.097639, 0.117213, 0.128847, 0.103998, 0.101956, 0.116361, 0.117682, 0.107089, 0.102007, 0.354143, 0.334655]"
Clc1ccccc1C(c1nnn[nH]1)N1CCNCC1,"[-0.107054, 0.109823, -0.151995, -0.073083, -0.098877, -0.117468, -0.007823, 0.006166, 0.26897, -0.317661, -0.08262, -0.110914, -0.178296, -0.220046, -0.051283, -0.000147, -0.434435, -0.002968, -0.058043, 0.128855, 0.112154, 0.108333, 0.106607, 0.080671, 0.334355, 0.076983, 0.061225, 0.072146, 0.041315, 0.247293, 0.073959, 0.041238, 0.078812, 0.063807]"
Cc1nc(-c2ccccc2)c(C(=O)N2CCC(CO)C(O)C2)s1,"[-0.39622, 0.273437, -0.399146, 0.159443, 0.049346, -0.128874, -0.096433, -0.101408, -0.095545, -0.1211, -0.187245, 0.493586, -0.53501, -0.168824, -0.023262, -0.172917, -0.05525, 0.11155, -0.563486, 0.207299, -0.569546, -0.103744, 0.024867, 0.148183, 0.141312, 0.143235, 0.093336, 0.106687, 0.103828, 0.107308, 0.107726, 0.071825, 0.067233, 0.096453, 0.079682, 0.068092, 0.039939, 0.046769, 0.372273, 0.032419, 0.386478, 0.097207, 0.088497]"
O=C(N1C2C(=CC(O)C(O)C2O)c2c(c(O)c3c(c2)OCO3)C1)N,"[-0.638021, 0.691017, -0.249725, 0.043636, 0.045327, -0.233094, 0.19406, -0.579595, 0.100166, -0.569841, 0.154062, -0.544188, 0.033104, -0.092755, 0.184419, -0.460889, 0.001933, 0.173923, -0.275338, -0.250745, 0.228075, -0.250759, -0.027569, -0.752814, 0.077889, 0.114891, 0.06315, 0.383049, 0.052334, 0.387987, 0.052696, 0.380109, 0.401333, 0.138485, 0.074848, 0.076261, 0.090499, 0.087274, 0.354105, 0.340702]"
NC(=O)N1CCC2OC(COCC(=O)N3CCCC3)CCC12,"[-0.746706, 0.695637, -0.620479, -0.287919, -0.005657, -0.209483, 0.169332, -0.337923, 0.169262, -0.006503, -0.256562, -0.07125, 0.459998, -0.589614, -0.163573, -0.012785, -0.140277, -0.140348, -0.002108, -0.193459, -0.177457, 0.064697, 0.351555, 0.337063, 0.060583, 0.068828, 0.10281, 0.095629, 0.040746, 0.029999, 0.068421, 0.069942, 0.092107, 0.096421, 0.05496, 0.072115, 0.075469, 0.082904, 0.082461, 0.076065, 0.063972, 0.069992, 0.094494, 0.088593, 0.078498, 0.092197, 0.057354]"
O=C(O/C(=C1/[C@@H]2[C@](C)(OC1)C=C(C)C(=O)C2)C)C,"[-0.541504, 0.695619, -0.311314, 0.23856, -0.107432, -0.050815, 0.304789, -0.429677, -0.326238, 0.050749, -0.178808, 0.024494, -0.354174, 0.46285, -0.474845, -0.284458, -0.417063, -0.502107, 0.088318, 0.123094, 0.126572, 0.125995, 0.064386, 0.072434, 0.122566, 0.121003, 0.119139, 0.117992, 0.120754, 0.110944, 0.136759, 0.136032, 0.137414, 0.152594, 0.163659, 0.161721]"
OCCN(CC#CC(O)(c1ccccc1)c1cccc(F)c1)CCO,"[-0.546643, 0.092383, -0.073427, -0.196404, 0.00849, -0.058184, -0.207117, 0.325249, -0.548394, 0.004612, -0.12638, -0.093113, -0.104861, -0.093389, -0.128516, 0.071299, -0.163169, -0.054231, -0.244964, 0.308547, -0.16974, -0.255006, -0.089472, 0.095851, -0.5554, 0.37019, 0.046267, 0.050382, 0.078683, 0.074288, 0.09693, 0.077273, 0.390085, 0.111013, 0.105163, 0.103102, 0.104069, 0.101942, 0.104596, 0.106891, 0.139492, 0.145101, 0.077809, 0.066281, 0.039308, 0.065303, 0.347812]"
n1c2[nH]cc([C@@H](c3nnc4n3nc(NC(C)C)cc4)C)c2ccc1,"[-0.427496, 0.311031, -0.309568, -0.047295, -0.060053, 0.008196, 0.183212, -0.269957, -0.325529, 0.196515, 0.103425, -0.357624, 0.355837, -0.434569, 0.252916, -0.389755, -0.399261, -0.204389, -0.093187, -0.345512, -0.078045, -0.064052, -0.186979, 0.093821, 0.321774, 0.121093, 0.084235, 0.288948, 0.044217, 0.120838, 0.114561, 0.117625, 0.118041, 0.119386, 0.109642, 0.138871, 0.149446, 0.112062, 0.11485, 0.11159, 0.108575, 0.114413, 0.078152]"
O=S(CCSc1nncs1)c1cc(Cl)ccc1Cl,"[-0.580213, 0.566515, -0.25404, -0.114643, -0.006018, 0.094302, -0.221218, -0.177483, -0.028251, 0.072391, -0.087139, -0.159968, 0.159959, -0.123138, -0.119315, -0.126049, 0.131316, -0.077651, 0.113225, 0.120923, 0.12314, 0.125664, 0.161187, 0.133872, 0.136627, 0.136005]"
CNc1nnc(-c2c(-c3cccs3)cn[nH]c2=O)s1,"[-0.160716, -0.311955, 0.291513, -0.321794, -0.189599, 0.127147, -0.116835, 0.085167, -0.02825, -0.127907, -0.110914, -0.183426, 0.067939, -0.033376, -0.1553, -0.191443, 0.491261, -0.560366, -0.033779, 0.096151, 0.1115, 0.110215, 0.303619, 0.130404, 0.130274, 0.155056, 0.111206, 0.314209]"
CC(C)CC(C)N(C)C(CN)c1ccc(Cl)s1,"[-0.363322, 0.131871, -0.364377, -0.235545, 0.180969, -0.386603, -0.229514, -0.228685, 0.078199, 0.018704, -0.677149, -0.002119, -0.160356, -0.187702, 0.044239, -0.081164, 0.038467, 0.101235, 0.102508, 0.100116, 0.040276, 0.101451, 0.100283, 0.096338, 0.072178, 0.071505, 0.035546, 0.113201, 0.099846, 0.108005, 0.074577, 0.097106, 0.098219, 0.071019, 0.039315, 0.068514, 0.280207, 0.283694, 0.127434, 0.141517]"
O=c1[nH]cc(F)c(=O)n1C1OC(CO)C(O)C1O,"[-0.557628, 0.631229, -0.354309, -0.005415, 0.047019, -0.121636, 0.438315, -0.498664, -0.277713, 0.254083, -0.336353, 0.103252, 0.054726, -0.551877, 0.14273, -0.556357, 0.125267, -0.557053, 0.341078, 0.155305, 0.080871, 0.059889, 0.055512, 0.056031, 0.385704, 0.049773, 0.373188, 0.076375, 0.386657]"
O=C(O)CCC(=O)C1NCCc2c1ccc1ccccc21,"[-0.549727, 0.694105, -0.558327, -0.288939, -0.240241, 0.463967, -0.443935, 0.002366, -0.444778, 0.019622, -0.201133, 0.02711, -0.007974, -0.133066, -0.152023, 0.066588, -0.140143, -0.106588, -0.096455, -0.14841, 0.017246, 0.417921, 0.114652, 0.12971, 0.120908, 0.115335, 0.09585, 0.261558, 0.069725, 0.073906, 0.088364, 0.09523, 0.107139, 0.110075, 0.107295, 0.10579, 0.104906, 0.102373]"
CC1Sc2c(Br)cccc2NC1=O,"[-0.338042, -0.057771, -0.066299, -0.086684, 0.089733, -0.110579, -0.164768, -0.06642, -0.198265, 0.212525, -0.420462, 0.544276, -0.533862, 0.123682, 0.128235, 0.124179, 0.113998, 0.12761, 0.117216, 0.12833, 0.333369]"
COC(=O)c1ccccc1C(C(C)=O)c1ccccc1C(=O)OC,"[-0.123018, -0.252917, 0.582091, -0.514722, -0.10368, -0.098303, -0.09509, -0.072397, -0.130703, 0.082693, -0.204706, 0.539543, -0.473192, -0.488315, 0.106239, -0.146011, -0.064001, -0.106839, -0.086821, -0.116946, 0.568598, -0.509055, -0.244463, -0.125573, 0.111925, 0.104179, 0.104899, 0.11165, 0.110545, 0.107095, 0.116202, 0.109763, 0.143426, 0.140831, 0.165663, 0.103896, 0.10665, 0.109983, 0.109775, 0.10351, 0.106237, 0.11136]"
Cc1nn(-c2ccccc2)c2[nH]c(=O)cc(C(F)(F)C(F)(F)F)c12,"[-0.389189, 0.239844, -0.353389, 0.039951, 0.154462, -0.160214, -0.071438, -0.101009, -0.072287, -0.184348, 0.268119, -0.381602, 0.579992, -0.572216, -0.290419, 0.030312, 0.356125, -0.176738, -0.180604, 0.628632, -0.210275, -0.209785, -0.216124, -0.195806, 0.136701, 0.132841, 0.133301, 0.130661, 0.111823, 0.110441, 0.113827, 0.125604, 0.327218, 0.145587]"
CCN1C(C)=C(C(=O)O)C(CC)(c2ccccc2)C(C(=O)O)=C1C,"[-0.357037, 0.024755, -0.149135, 0.225897, -0.408948, -0.247206, 0.675061, -0.548148, -0.550448, 0.118077, -0.149186, -0.314397, 0.055202, -0.142379, -0.096232, -0.111922, -0.102863, -0.121593, -0.269968, 0.639246, -0.584085, -0.522904, 0.268259, -0.408783, 0.110305, 0.115833, 0.117762, 0.079825, 0.074357, 0.139759, 0.133127, 0.131263, 0.412274, 0.079522, 0.079744, 0.09063, 0.103859, 0.09086, 0.099845, 0.09939, 0.096308, 0.099905, 0.103529, 0.408636, 0.141537, 0.123532, 0.146933]"
COc1ccc(-c2csc3[nH]c(O)cc(=O)c23)cc1,"[-0.13029, -0.2195, 0.259986, -0.221646, -0.090461, 0.046598, 0.070437, -0.255149, 0.042425, 0.148117, -0.341649, 0.490419, -0.507049, -0.502234, 0.45754, -0.546475, -0.189775, -0.110498, -0.250486, 0.108342, 0.096726, 0.092874, 0.129553, 0.107537, 0.157883, 0.339729, 0.428644, 0.165178, 0.104714, 0.118511]"
COC(=O)C1=C(C)NC(=O)NC1c1cccc(OC)c1Cl,"[-0.126502, -0.243913, 0.577334, -0.543133, -0.327702, 0.340926, -0.411799, -0.455189, 0.680322, -0.616511, -0.470993, 0.168007, -0.006723, -0.151627, -0.070094, -0.230222, 0.204762, -0.205421, -0.128588, -0.003373, -0.081795, 0.105687, 0.10052, 0.098432, 0.129891, 0.140873, 0.143688, 0.339208, 0.323774, 0.065191, 0.109636, 0.110665, 0.123463, 0.113263, 0.098905, 0.099038]"
s1c2c(nc1N(N=Cc1cc(OC)c(O)cc1)C)cccc2,"[-0.039174, -0.022498, 0.195592, -0.451716, 0.248441, 0.070653, -0.230916, 0.024199, 0.051371, -0.246264, 0.148158, -0.195266, -0.121447, 0.208073, -0.487394, -0.23013, -0.127516, -0.250465, -0.167857, -0.104216, -0.114777, -0.129235, 0.086462, 0.130396, 0.096287, 0.091782, 0.096099, 0.407543, 0.132209, 0.103171, 0.132186, 0.120758, 0.120964, 0.12369, 0.105714, 0.106777, 0.118344]"
Fc1c2nc(CO)cn2c(=O)n([C@@H]2O[C@H](CO)OC2)c1,"[-0.112919, 0.138235, 0.218424, -0.443325, 0.136131, 0.073723, -0.537941, -0.132793, -0.10454, 0.585875, -0.548309, -0.189749, 0.267044, -0.346225, 0.323714, 0.018837, -0.536613, -0.322806, -0.021768, -0.108794, 0.058906, 0.086024, 0.370543, 0.149213, 0.081617, 0.033945, 0.069402, 0.090294, 0.37709, 0.101983, 0.089451, 0.135333]"
COc1ccc(CCNC2(C#N)CN3CCC2CC3)cc1OC,"[-0.123281, -0.21056, 0.139726, -0.202197, -0.17241, 0.107774, -0.180535, 0.021652, -0.470935, 0.173275, 0.26925, -0.45118, -0.101191, -0.223261, -0.028494, -0.183644, -0.03526, -0.175819, -0.032154, -0.286207, 0.149367, -0.185996, -0.129139, 0.090033, 0.087111, 0.092003, 0.129181, 0.108895, 0.093887, 0.084816, 0.070244, 0.041452, 0.245708, 0.093576, 0.096381, 0.069063, 0.073835, 0.084025, 0.081386, 0.071563, 0.073261, 0.086603, 0.072381, 0.070938, 0.114683, 0.094441, 0.097014, 0.108739]"
CCNc1ncccc1S(=O)(=O)NC(C)C(N)=O,"[-0.355656, 0.078897, -0.373901, 0.397757, -0.401332, 0.14707, -0.213115, 0.007483, -0.305929, 1.187826, -0.581238, -0.572687, -0.570297, 0.108178, -0.374931, 0.58411, -0.705467, -0.576702, 0.108658, 0.109832, 0.106794, 0.064853, 0.064277, 0.292864, 0.092356, 0.127086, 0.107665, 0.318426, 0.069605, 0.121328, 0.121377, 0.131887, 0.346179, 0.336747]"
O=S(=O)(c1cc(Br)cs1)N1CCNCC1,"[-0.553459, 1.103166, -0.539864, -0.197483, -0.140737, 0.098681, -0.088496, -0.225276, 0.191829, -0.293113, -0.048428, -0.007151, -0.434166, -0.008819, -0.048614, 0.150353, 0.180951, 0.094495, 0.059497, 0.082333, 0.073453, 0.242956, 0.076496, 0.081473, 0.054722, 0.0952]"
Cc1cc(C(C)N)nc2cccc(C(F)(F)F)c12,"[-0.388374, 0.176463, -0.252572, 0.236544, 0.198683, -0.397084, -0.720173, -0.399837, 0.209431, -0.138443, -0.077679, -0.082996, -0.162054, 0.765807, -0.240306, -0.258505, -0.25803, -0.034224, 0.129383, 0.132426, 0.126442, 0.12957, 0.042706, 0.114284, 0.111384, 0.112709, 0.288906, 0.275777, 0.123101, 0.117, 0.119662]"
CCOC(=O)c1sc(C)c2c1NC(C)N(Cc1ccccc1)C2=O,"[-0.368163, 0.125512, -0.290321, 0.578546, -0.564499, -0.309495, 0.044383, 0.152484, -0.369364, -0.236717, 0.24905, -0.399297, 0.306956, -0.421287, -0.236284, -0.056546, 0.08195, -0.139438, -0.094814, -0.108053, -0.093763, -0.154712, 0.507376, -0.542391, 0.115383, 0.116713, 0.114806, 0.064457, 0.063359, 0.142609, 0.132444, 0.14349, 0.308909, 0.058446, 0.129201, 0.114226, 0.126993, 0.082933, 0.098732, 0.113017, 0.105188, 0.102951, 0.102014, 0.103017]"
Fc1cccc(-n2nnc(CN3CCNCC3)c2-c2ccncc2)c1,"[-0.158883, 0.325286, -0.234649, -0.03742, -0.185911, 0.174829, 0.069375, -0.13157, -0.263967, 0.084768, -0.071543, -0.18379, -0.066037, -0.020318, -0.438022, -0.01948, -0.06684, 0.018206, 0.096421, -0.180969, 0.097415, -0.349259, 0.095351, -0.164078, -0.295693, 0.145243, 0.119256, 0.1224, 0.071518, 0.088756, 0.063285, 0.073234, 0.074689, 0.065484, 0.236869, 0.071439, 0.064859, 0.069595, 0.063614, 0.123629, 0.090784, 0.090599, 0.111908, 0.159617]"
CCC(O)(CN)c1ccc(Br)s1,"[-0.323209, -0.174652, 0.297545, -0.55666, -0.005726, -0.676501, -0.050313, -0.157374, -0.162168, -0.001381, -0.070901, 0.055904, 0.094931, 0.103129, 0.115962, 0.094207, 0.091777, 0.378837, 0.064445, 0.055961, 0.282393, 0.271031, 0.132558, 0.140204]"
CNCC1(CN(C)c2cccc(F)c2)CCOC1,"[-0.18403, -0.369855, -0.050105, 0.074749, -0.078183, -0.098878, -0.217879, 0.218992, -0.251757, -0.042019, -0.299492, 0.327091, -0.170538, -0.364994, -0.219998, 0.076125, -0.310611, 0.001573, 0.068659, 0.091316, 0.091553, 0.247791, 0.059318, 0.069908, 0.07324, 0.071595, 0.093974, 0.099879, 0.115674, 0.106113, 0.107529, 0.135001, 0.135357, 0.085215, 0.091692, 0.046275, 0.050414, 0.051081, 0.068225]"
c1ccc(-c2cc(NC3CC3)n3cnnc3n2)cc1,"[-0.094018, -0.093829, -0.110291, 0.024694, 0.286535, -0.388543, 0.376463, -0.396188, 0.14188, -0.261046, -0.255894, -0.124854, 0.04479, -0.228544, -0.348887, 0.411167, -0.454525, -0.124493, -0.095762, 0.104374, 0.108727, 0.10976, 0.141166, 0.306012, 0.074014, 0.123717, 0.127846, 0.128624, 0.126175, 0.129012, 0.105645, 0.106272]"
COc1ccc(-c2cc(C#N)c(C#N)c(Cl)n2)cc1OC,"[-0.13513, -0.176927, 0.161963, -0.212304, -0.110346, 0.007698, 0.27169, -0.189799, 0.104702, 0.271741, -0.378903, -0.077752, 0.272685, -0.395512, 0.287432, -0.067092, -0.36269, -0.234926, 0.161708, -0.191383, -0.129878, 0.099701, 0.101929, 0.114198, 0.124257, 0.115213, 0.149509, 0.132745, 0.094915, 0.096387, 0.09417]"
CN(CCc1ccncc1)[C@@H](C=Cc1ccccc1)CN,"[-0.230273, -0.19851, -0.019892, -0.200087, 0.161142, -0.209812, 0.097318, -0.366559, 0.097149, -0.204079, 0.087771, -0.137642, -0.141448, 0.102744, -0.148486, -0.094092, -0.107688, -0.096528, -0.144616, 0.016366, -0.680701, 0.099998, 0.099605, 0.075911, 0.043614, 0.073036, 0.094568, 0.084682, 0.12328, 0.08396, 0.083175, 0.117798, 0.062237, 0.09408, 0.109697, 0.105717, 0.103742, 0.103431, 0.104418, 0.104916, 0.037423, 0.062828, 0.280093, 0.269715]"
Cc1ccc(Cn2cccc2/C=C/C(=O)CC(=O)C(=O)O)cc1,"[-0.381471, 0.168047, -0.149102, -0.141726, 0.055768, -0.069076, 0.012841, -0.072471, -0.205496, -0.214427, 0.090032, -0.038049, -0.277216, 0.505505, -0.497981, -0.373503, 0.393385, -0.410234, 0.547547, -0.469456, -0.502381, -0.137515, -0.149489, 0.115746, 0.123676, 0.113733, 0.104938, 0.104963, 0.089406, 0.102196, 0.11977, 0.130777, 0.136427, 0.107, 0.127625, 0.146347, 0.155959, 0.424506, 0.104681, 0.108724]"
CC(=O)c1cc2c(Br)ccc(N)c2s1,"[-0.458662, 0.525063, -0.485141, -0.100418, -0.137577, 0.026996, 0.042706, -0.130526, -0.129769, -0.207111, 0.26875, -0.644592, -0.094643, 0.046348, 0.152475, 0.147712, 0.147318, 0.125796, 0.125458, 0.131279, 0.321383, 0.327154]"
COc1c(C)c(C)c(C#N)c(O)c1C/C=C(\C)CCC(=O)O,"[-0.13568, -0.220426, 0.177934, -0.033855, -0.351139, 0.117899, -0.366504, -0.15436, 0.313553, -0.47508, 0.261619, -0.463873, -0.142269, -0.122726, -0.210303, 0.153714, -0.373139, -0.154333, -0.274618, 0.709946, -0.585027, -0.565519, 0.109069, 0.093287, 0.097083, 0.119502, 0.120055, 0.114395, 0.127603, 0.125971, 0.126995, 0.399678, 0.09697, 0.080616, 0.092162, 0.116998, 0.120998, 0.113817, 0.089003, 0.087296, 0.113214, 0.122391, 0.427084]"
O=S(=O)(NC1(c2ccccc2)CCCC1)c1cccnc1,"[-0.597166, 1.172933, -0.559265, -0.594941, 0.27147, 0.035323, -0.130477, -0.099817, -0.105538, -0.093998, -0.138902, -0.217065, -0.110775, -0.112554, -0.209231, -0.157899, -0.026238, -0.131269, 0.110978, -0.324883, 0.111339, 0.306709, 0.102934, 0.106205, 0.104916, 0.102215, 0.10726, 0.092136, 0.083741, 0.071252, 0.059684, 0.07186, 0.063521, 0.082714, 0.0961, 0.131142, 0.12638, 0.097406, 0.1018]"
O=C(O)c1c(Cl)cccc1I,"[-0.533239, 0.655414, -0.534565, -0.137073, 0.146707, -0.092749, -0.153949, -0.044895, -0.125016, 0.057689, -0.053238, 0.43271, 0.13846, 0.119505, 0.124239]"
CC(=O)C1=COC[C@H]2[C@@H]3C[C@]4(C(=O)N(C)c5ccccc54)[C@H](C[C@@H]12)N3,"[-0.457687, 0.509624, -0.53551, -0.224373, 0.105429, -0.196024, 0.02889, -0.086892, 0.143875, -0.222892, -0.042817, 0.456539, -0.516799, -0.1094, -0.206476, 0.122579, -0.193484, -0.0956, -0.129994, -0.125632, -0.035369, 0.146222, -0.208208, 0.026961, -0.455807, 0.135018, 0.143438, 0.141323, 0.098673, 0.070168, 0.079533, 0.07689, 0.057499, 0.096209, 0.091705, 0.108226, 0.123343, 0.110349, 0.115556, 0.106992, 0.10405, 0.106827, 0.063257, 0.084116, 0.084004, 0.056904, 0.248769]"
COc1ccc(-c2cc(C#N)c(C(C)C)o2)cc1OC,"[-0.133956, -0.191153, 0.161337, -0.226111, -0.134999, 0.017491, 0.185207, -0.272399, -0.09532, 0.308488, -0.466948, 0.19657, 0.056935, -0.35585, -0.356764, -0.160211, -0.260432, 0.161343, -0.192896, -0.131575, 0.111571, 0.098902, 0.098571, 0.123767, 0.113736, 0.162344, 0.076941, 0.110238, 0.114673, 0.112743, 0.115466, 0.110374, 0.112651, 0.121082, 0.098659, 0.111251, 0.098276]"
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C3[C@H](CCC[C@H]3N)[C@H]12,"[-0.391255, 0.295084, -0.558868, -0.243675, 0.506445, -0.462373, -0.270884, -0.029045, 0.649148, -0.547031, -0.533226, -0.012851, -0.033502, -0.157477, -0.119708, -0.195919, 0.187709, -0.724246, 0.073392, 0.118306, 0.117068, 0.123836, 0.029786, 0.365953, 0.126497, 0.430149, 0.076986, 0.083858, 0.080074, 0.075478, 0.071682, 0.08528, 0.085011, 0.056404, 0.278201, 0.291958, 0.071755]"
NC(=O)C1(c2ccc(I)cc2)CC1,"[-0.694863, 0.601805, -0.586395, -0.029024, 0.068378, -0.119019, -0.118534, 0.062908, -0.115499, -0.121555, -0.132474, -0.231489, -0.235011, 0.331275, 0.352691, 0.123714, 0.121167, 0.120448, 0.114683, 0.123018, 0.122759, 0.118618, 0.122401]"
C[C@]12C[C@@H]3C[C@H](C1)C[C@@](C(=O)Nc1nnn[nH]1)(C3)C2,"[-0.382684, 0.192851, -0.214713, 0.045837, -0.191893, 0.042848, -0.210637, -0.200591, 0.028449, 0.542044, -0.480826, -0.459721, 0.468727, -0.358412, -0.079365, -0.123173, -0.245972, -0.206671, -0.22426, 0.107307, 0.102812, 0.107197, 0.080576, 0.07493, 0.052829, 0.074012, 0.074875, 0.053097, 0.076936, 0.078104, 0.085939, 0.085601, 0.327201, 0.342797, 0.091594, 0.073768, 0.093673, 0.074913]"
Cc1nc(N)c(C(F)(F)F)c(SC(C)(C)C)n1,"[-0.436207, 0.513945, -0.525317, 0.509611, -0.642384, -0.399801, 0.803103, -0.266899, -0.259216, -0.247326, 0.286378, -0.187651, 0.313127, -0.387863, -0.404887, -0.397125, -0.460764, 0.138543, 0.149124, 0.1425, 0.347313, 0.349627, 0.118602, 0.122041, 0.123161, 0.112228, 0.11306, 0.115079, 0.119385, 0.11934, 0.119275]"
Cc1nnsc1CN(C)C(=O)c1nc2c(s1)CCCC2,"[-0.383146, 0.176432, -0.155259, -0.185567, 0.142051, -0.066567, -0.037244, -0.126708, -0.221311, 0.453932, -0.5332, 0.053373, -0.345916, 0.161793, -0.038359, 0.04046, -0.143868, -0.12038, -0.120477, -0.175771, 0.141167, 0.133285, 0.126203, 0.114537, 0.101571, 0.099283, 0.114709, 0.115757, 0.094046, 0.092927, 0.077909, 0.075462, 0.075378, 0.074971, 0.097812, 0.090717]"
O=C1N[C@]2(CC(C)C)O[C@@]3(C)O[C@@H]2[C@]1(O)C(=O)C3,"[-0.519079, 0.502464, -0.484847, 0.370068, -0.271617, 0.140751, -0.370058, -0.365206, -0.392128, 0.519373, -0.454669, -0.338936, 0.048788, 0.062413, -0.519528, 0.449305, -0.429889, -0.395936, 0.333964, 0.10657, 0.099685, 0.043083, 0.100983, 0.101943, 0.100251, 0.100526, 0.105054, 0.104379, 0.14589, 0.142554, 0.143215, 0.122687, 0.39025, 0.158924, 0.148774]"
COC1CCCCC(=O)N1S(=O)(=O)c1ccc(C)cc1,"[-0.136545, -0.249588, 0.302368, -0.212542, -0.110617, -0.108826, -0.25187, 0.590183, -0.516118, -0.452393, 1.137749, -0.564555, -0.54953, -0.133349, -0.069, -0.154256, 0.192491, -0.384457, -0.150957, -0.059324, 0.101471, 0.086787, 0.099365, 0.03083, 0.08349, 0.09578, 0.070476, 0.070375, 0.074894, 0.072883, 0.111085, 0.116538, 0.122205, 0.121762, 0.125254, 0.130834, 0.124045, 0.122527, 0.120537]"
S=C(NN=C1[C@@H]2O[C@H]([C@@H](n3nnnc3-c3ccccc3)C1)CO2)N,"[-0.555454, 0.460562, -0.264712, -0.256531, 0.194567, 0.27162, -0.307662, 0.113731, 0.044235, 0.041918, -0.138372, -0.083019, -0.317114, 0.223993, 0.012234, -0.124055, -0.08206, -0.082596, -0.087543, -0.107539, -0.246302, -0.007603, -0.302349, -0.647437, 0.295009, 0.072816, 0.089836, 0.085489, 0.115706, 0.113442, 0.110731, 0.11401, 0.121023, 0.130622, 0.125753, 0.091624, 0.075362, 0.362937, 0.343128]"
CN(CC1CC=CO1)C(C(=O)C1=c2ccccc2=NC1)c1ccccc1,"[-0.232464, -0.157032, -0.105445, 0.195074, -0.165186, -0.267141, 0.053564, -0.259243, -0.054474, 0.394353, -0.424838, -0.081058, 0.025601, -0.119643, -0.077801, -0.064792, -0.16529, 0.231342, -0.386583, -0.06154, 0.054091, -0.13296, -0.084155, -0.100205, -0.091331, -0.141793, 0.105999, 0.077602, 0.100002, 0.067329, 0.077709, 0.049549, 0.088149, 0.084811, 0.12707, 0.107532, 0.085044, 0.117777, 0.112312, 0.11446, 0.125232, 0.131408, 0.120123, 0.106343, 0.105128, 0.103499, 0.10594, 0.105931]"
CS(=O)c1nncn1-c1ccc2nnc(-c3ccccc3)n2n1,"[-0.464872, 0.631723, -0.576579, 0.106246, -0.26356, -0.239106, 0.101838, -0.070628, 0.29634, -0.157162, -0.089547, 0.221552, -0.302016, -0.256013, 0.18632, 0.022467, -0.123091, -0.089866, -0.090597, -0.091696, -0.109385, 0.100496, -0.260692, 0.172843, 0.172396, 0.172839, 0.150008, 0.151705, 0.155852, 0.103133, 0.109484, 0.106554, 0.11057, 0.112445]"
CC(C)C1CN(c2nncs2)C(C(C)C)CN1,"[-0.363558, 0.073187, -0.36459, 0.106401, -0.070385, -0.137905, 0.249774, -0.344099, -0.213048, -0.046334, -0.007669, 0.066186, 0.074272, -0.364558, -0.366162, -0.031572, -0.476751, 0.103148, 0.108505, 0.10803, 0.054921, 0.107051, 0.11082, 0.105662, 0.032356, 0.083621, 0.093512, 0.157879, 0.052105, 0.04622, 0.106841, 0.114254, 0.106352, 0.106823, 0.110617, 0.108795, 0.054128, 0.091553, 0.253622]"
O=C1Cc2c(I)cc(=O)[nH]c2N1,"[-0.524056, 0.617252, -0.296592, -0.142759, 0.102439, -0.047864, -0.3654, 0.569667, -0.588797, -0.400131, 0.378581, -0.460968, 0.147779, 0.148911, 0.154097, 0.348771, 0.35907]"
CN(C(=O)C12CCC(=O)N1c1ccccc1S2)c1ccccc1,"[-0.21665, -0.155016, 0.418856, -0.506904, 0.108266, -0.179162, -0.254097, 0.551566, -0.526049, -0.199359, 0.157892, -0.161535, -0.094282, -0.107985, -0.128929, -0.006285, -0.103651, 0.181085, -0.157061, -0.08393, -0.114077, -0.086121, -0.183551, 0.103531, 0.122925, 0.114114, 0.105929, 0.107671, 0.130851, 0.133476, 0.13029, 0.108888, 0.107987, 0.121837, 0.124278, 0.107097, 0.104747, 0.103025, 0.120331]"
O(c1nc(OC)c(C)c(CC(O)(CO)CO)n1)C,"[-0.234225, 0.568049, -0.558683, 0.408978, -0.200569, -0.123659, -0.131914, -0.338638, 0.289423, -0.287812, 0.285528, -0.56918, 0.015478, -0.537805, 0.040089, -0.538431, -0.534987, -0.120836, 0.107621, 0.099573, 0.102194, 0.110435, 0.120902, 0.116153, 0.11354, 0.109994, 0.371181, 0.061412, 0.061779, 0.380517, 0.075979, 0.061839, 0.368664, 0.108344, 0.099931, 0.09914]"
COc1ccc2c(c1)nc(N1CCNCC1)n2C(C)C,"[-0.126408, -0.224352, 0.251592, -0.231539, -0.154534, 0.060996, 0.184234, -0.323164, -0.534543, 0.378143, -0.241518, -0.031872, -0.007805, -0.431099, -0.006177, -0.042791, -0.156026, 0.226707, -0.389606, -0.387868, 0.106134, 0.092817, 0.093568, 0.125194, 0.109629, 0.136331, 0.087077, 0.05996, 0.073586, 0.041417, 0.245969, 0.073189, 0.04149, 0.067036, 0.081283, 0.049022, 0.113361, 0.11649, 0.120009, 0.119665, 0.114869, 0.119534]"
O[C@H]([C@H](n1c2ncnc(N)c2nc1)Cc1cc(CC)ccc1)C,"[-0.557825, 0.255952, 0.050572, -0.108372, 0.253587, -0.476568, 0.274384, -0.511406, 0.438334, -0.635674, -0.056052, -0.403308, 0.139765, -0.226759, 0.115453, -0.216729, 0.118488, -0.120795, -0.320153, -0.171775, -0.083851, -0.166461, -0.422372, 0.358151, 0.052329, 0.07759, 0.078851, 0.347796, 0.35058, 0.116483, 0.105677, 0.092514, 0.108649, 0.078239, 0.07768, 0.101382, 0.101707, 0.100495, 0.107669, 0.102647, 0.110179, 0.130583, 0.115896, 0.11647]"
Cc1ccc(Br)c(SCC(=O)O)c1,"[-0.374946, 0.164289, -0.132869, -0.129719, 0.07196, -0.12817, 0.020596, -0.084717, -0.305717, 0.723755, -0.549361, -0.55482, -0.170865, 0.123103, 0.120184, 0.122254, 0.118547, 0.125569, 0.154326, 0.142752, 0.424885, 0.118963]"
CC1=CCN(CC(C)Oc2cccc(C#N)n2)CC1,"[-0.376262, 0.144449, -0.236048, -0.017058, -0.205198, -0.097339, 0.23672, -0.403217, -0.267705, 0.433718, -0.226256, -0.009379, -0.194224, 0.21622, 0.259103, -0.418327, -0.435372, -0.030842, -0.193889, 0.111752, 0.110307, 0.111267, 0.101781, 0.061638, 0.07337, 0.060596, 0.080408, 0.0473, 0.118377, 0.127874, 0.119513, 0.143598, 0.119248, 0.139176, 0.062254, 0.066617, 0.088793, 0.077036]"
COc1ccccc1OS(=O)(=O)c1ccccc1Br,"[-0.123321, -0.192849, 0.171507, -0.227838, -0.085888, -0.111237, -0.192867, 0.170477, -0.351607, 1.197956, -0.548996, -0.555259, -0.152286, -0.060838, -0.091533, -0.039003, -0.134806, 0.119789, -0.067902, 0.096358, 0.103551, 0.097292, 0.121858, 0.109351, 0.105572, 0.137704, 0.13286, 0.120725, 0.120829, 0.130402]"
BrC1=CS(=O)(=O)c2c(cccc2)C1=O,"[-0.04657, 0.049434, -0.266527, 1.094705, -0.561041, -0.55663, -0.108874, -0.030731, -0.066631, -0.068616, -0.05273, -0.076528, 0.398907, -0.406239, 0.200996, 0.125005, 0.118768, 0.122813, 0.13049]"
CN(C)CC1CSCCCN1S(=O)(=O)Cc1cccc(F)c1,"[-0.230401, -0.123204, -0.225139, -0.098572, 0.116467, -0.187743, -0.168441, -0.126996, -0.137907, -0.011963, -0.334845, 1.143669, -0.568478, -0.583291, -0.350031, 0.145958, -0.167574, -0.054042, -0.229778, 0.310266, -0.166038, -0.271448, 0.097874, 0.099064, 0.078644, 0.081796, 0.101919, 0.099627, 0.076437, 0.059433, 0.060208, 0.12718, 0.098027, 0.109963, 0.07552, 0.077806, 0.081975, 0.085546, 0.076598, 0.156942, 0.155168, 0.118118, 0.113753, 0.141545, 0.146387]"
CC(C)(C)OC(=O)N1c2ccccc2SCC1CN,"[-0.416419, 0.454956, -0.43473, -0.437925, -0.3549, 0.685406, -0.579826, -0.283089, 0.142311, -0.146461, -0.106463, -0.101639, -0.13812, -0.015527, -0.081107, -0.196186, 0.118283, 0.010804, -0.673713, 0.121351, 0.12234, 0.120154, 0.124259, 0.123329, 0.127607, 0.122716, 0.128956, 0.128576, 0.113646, 0.103057, 0.107256, 0.11576, 0.111995, 0.127775, 0.086475, 0.044327, 0.071237, 0.268581, 0.284946]"
S=C(N(C)C)C1=CC(C)(C)Oc2c1cc([N+]([O-])=O)cc2,"[-0.500104, 0.215687, 0.046356, -0.230421, -0.236073, 0.004171, -0.209683, 0.398613, -0.428807, -0.431457, -0.250965, 0.277003, -0.048629, -0.132481, 0.018083, 0.585666, -0.407585, -0.411742, -0.085666, -0.204519, 0.117316, 0.125152, 0.113605, 0.122202, 0.11715, 0.116109, 0.138114, 0.130276, 0.126618, 0.131782, 0.134471, 0.131981, 0.13035, 0.123634, 0.131663, 0.142129]"
COc1ccc2c(c1)c1nc(N(C)C)nc3c1n2CCN3C,"[-0.131794, -0.222083, 0.238523, -0.227563, -0.162832, 0.109514, -0.035572, -0.224365, 0.170712, -0.496786, 0.457895, -0.114608, -0.21379, -0.216549, -0.514537, 0.295936, -0.084606, -0.114515, -0.039412, -0.05338, -0.109569, -0.2221, 0.093074, 0.108119, 0.092659, 0.118531, 0.120922, 0.137083, 0.101947, 0.08959, 0.103359, 0.102136, 0.102982, 0.091177, 0.076462, 0.091332, 0.092149, 0.073781, 0.105089, 0.115483, 0.095606]"
O=S(=O)(CC1CCCN1)c1cc(Cl)cc(Cl)c1,"[-0.580186, 1.089267, -0.567217, -0.364749, 0.182973, -0.192735, -0.141302, 0.014097, -0.466516, -0.058317, -0.165305, 0.180823, -0.104814, -0.197844, 0.182229, -0.104001, -0.159615, 0.144576, 0.156314, 0.050725, 0.077757, 0.076422, 0.073315, 0.070949, 0.053103, 0.069734, 0.243247, 0.143768, 0.152728, 0.140573]"
O=C1OC2C3C4(OOCO4)CCCC3(C)CCC2C1COC,"[-0.517631, 0.59824, -0.31666, 0.169984, -0.196712, 0.403731, -0.190725, -0.174585, 0.198264, -0.347507, -0.257762, -0.09732, -0.191975, 0.180038, -0.386446, -0.178858, -0.149373, -0.063966, -0.186413, 0.056986, -0.258404, -0.135357, 0.056932, 0.104958, 0.087465, 0.058399, 0.093065, 0.106184, 0.074202, 0.066472, 0.080368, 0.078658, 0.108392, 0.11262, 0.113137, 0.076094, 0.085679, 0.080951, 0.075057, 0.070547, 0.123777, 0.05873, 0.071349, 0.080912, 0.076439, 0.102059]"
O=C1c2c(ccc(CCC(=O)N(O)CC)c2)OCc2c1cccc2,"[-0.465348, 0.42641, -0.16081, 0.244888, -0.205521, -0.111022, 0.081562, -0.144704, -0.256525, 0.477891, -0.525317, -0.030197, -0.461713, 0.007752, -0.364913, -0.132898, -0.235505, 0.017696, 0.037893, -0.06929, -0.095516, -0.096371, -0.082685, -0.13813, 0.130755, 0.114252, 0.092737, 0.091386, 0.117805, 0.109721, 0.380998, 0.067542, 0.102415, 0.107855, 0.116239, 0.113144, 0.115909, 0.079719, 0.094942, 0.113543, 0.111623, 0.108791, 0.113]"
CCOC(=O)C(Sc1ccccc1)N1CCCC1,"[-0.373635, 0.126924, -0.297141, 0.558396, -0.517554, -0.03503, -0.12459, 0.0624, -0.133687, -0.088096, -0.10061, -0.090654, -0.13549, -0.200566, -0.031421, -0.142391, -0.145299, -0.035813, 0.114559, 0.119989, 0.121708, 0.071134, 0.070323, 0.089376, 0.106811, 0.106138, 0.104117, 0.10842, 0.114869, 0.064972, 0.07376, 0.076651, 0.071219, 0.076175, 0.068871, 0.078414, 0.066747]"
CN1C(=O)COCC1C(O)c1ccc(NC(=O)c2cnccn2)cc1,"[-0.219549, -0.119074, 0.462651, -0.581586, -0.071268, -0.258517, -0.001433, -0.00479, 0.165678, -0.528092, 0.008545, -0.115439, -0.177215, 0.241362, -0.395977, 0.496906, -0.522265, 0.066681, 0.055545, -0.277536, 0.058714, 0.055047, -0.28747, -0.192589, -0.125324, 0.106849, 0.125713, 0.10569, 0.115153, 0.087683, 0.057931, 0.091386, 0.064966, 0.062831, 0.361705, 0.104401, 0.129027, 0.293923, 0.114738, 0.104095, 0.105901, 0.125255, 0.109748]"
COc1cccc(C(=O)O)c1OS(=O)(=O)c1ccccc1F,"[-0.128149, -0.192295, 0.165444, -0.203267, -0.073547, -0.117195, -0.128832, 0.67019, -0.547198, -0.551213, 0.16287, -0.34746, 1.203991, -0.549221, -0.527678, -0.244658, -0.037783, -0.119668, -0.025383, -0.221854, 0.327131, -0.138987, 0.095786, 0.108897, 0.105128, 0.127025, 0.117096, 0.11903, 0.431164, 0.131074, 0.120943, 0.117141, 0.151478]"
COc1ccc(-c2nc(C#N)c(N(C)Cc3ccccc3)o2)cc1OC,"[-0.132337, -0.187574, 0.170318, -0.205539, -0.124936, -0.014271, 0.341527, -0.415969, -0.04646, 0.275011, -0.462134, 0.280718, -0.099325, -0.215047, -0.067531, 0.076084, -0.154424, -0.092936, -0.105447, -0.087378, -0.14078, -0.223143, -0.232562, 0.143622, -0.184907, -0.135286, 0.097828, 0.098145, 0.093606, 0.132849, 0.115582, 0.11559, 0.120599, 0.106406, 0.098084, 0.088303, 0.108199, 0.105247, 0.105822, 0.10525, 0.111251, 0.123666, 0.102045, 0.101687, 0.11055]"
C[C@@H]1C=C2c3cccc4c3[C@H](C[C@@H]2N(C)C1)CN4C,"[-0.3588, 0.062347, -0.178131, -0.005324, 0.037644, -0.187839, -0.093008, -0.216006, 0.141204, -0.071845, 0.008054, -0.202063, 0.090038, -0.200988, -0.232959, -0.068753, -0.055977, -0.155293, -0.217448, 0.104923, 0.104469, 0.105683, 0.053451, 0.099468, 0.10183, 0.100819, 0.112671, 0.065106, 0.079851, 0.080937, 0.061932, 0.0756, 0.097487, 0.100491, 0.071359, 0.064846, 0.065994, 0.06946, 0.102002, 0.106472, 0.080297]"
O=C1OCC(CC[C@]2(O)[C@]3(C)[C@H](C(C)(C)CCC3)[C@H](O)C[C@H]2C)=C1,"[-0.537295, 0.60713, -0.307089, -0.00534, 0.160858, -0.162943, -0.227539, 0.257392, -0.552325, 0.106689, -0.38514, -0.12547, 0.224184, -0.387739, -0.385931, -0.184582, -0.116064, -0.175228, 0.255173, -0.527869, -0.245623, -0.004085, -0.364941, -0.353582, 0.104097, 0.107783, 0.097683, 0.092092, 0.089832, 0.082798, 0.365717, 0.107557, 0.106124, 0.114268, 0.065205, 0.094228, 0.104418, 0.100375, 0.102251, 0.105986, 0.09212, 0.069648, 0.074131, 0.06402, 0.067483, 0.067648, 0.074553, 0.012924, 0.357924, 0.084063, 0.08232, 0.059186, 0.096355, 0.106123, 0.115082, 0.173365]"
S([C@@H]1C(=O)N(C(=O)NCc2ccncc2)[C@H]1Cc1ccccc1)C,"[-0.068014, -0.191879, 0.536258, -0.480627, -0.313595, 0.659848, -0.567846, -0.451076, -0.009839, 0.119166, -0.205032, 0.100672, -0.358663, 0.097841, -0.194692, 0.126613, -0.226479, 0.111106, -0.156949, -0.086994, -0.109251, -0.08714, -0.152128, -0.347859, 0.136167, 0.305105, 0.091389, 0.097049, 0.121636, 0.083459, 0.084828, 0.126508, 0.070987, 0.102377, 0.10674, 0.107243, 0.1038, 0.104543, 0.103978, 0.112757, 0.150058, 0.117707, 0.130228]"
Cc1nc(-c2nnn(-c3ccccc3)c2C)sc1C(=O)NC1CC1,"[-0.392392, 0.271395, -0.383434, 0.168624, -0.011671, -0.225194, -0.136264, 0.054593, 0.146867, -0.165076, -0.07905, -0.094954, -0.073836, -0.155659, 0.151657, -0.389684, 0.070938, -0.223872, 0.54515, -0.566127, -0.410677, 0.151199, -0.265956, -0.2647, 0.128144, 0.142293, 0.13093, 0.128458, 0.112619, 0.107439, 0.113779, 0.126265, 0.139264, 0.138318, 0.142126, 0.293481, 0.092876, 0.121412, 0.121283, 0.119797, 0.119637]"
S1C(Nc2ccc(OC)cc2)=NC(CO)(C)C1,"[-0.142664, 0.356604, -0.411083, 0.181997, -0.137547, -0.232544, 0.259298, -0.215395, -0.134047, -0.20295, -0.155962, -0.543757, 0.290276, 0.044518, -0.534088, -0.40592, -0.210713, 0.308678, 0.119734, 0.123202, 0.097067, 0.110103, 0.097677, 0.132783, 0.123903, 0.075778, 0.056987, 0.366107, 0.126799, 0.118377, 0.109406, 0.114234, 0.113143]"
[O-][N+](=O)c1ccc(NC(=O)C(=O)Nn2c(N)nnc2N)cc1,"[-0.396647, 0.582375, -0.396237, 0.030007, -0.087781, -0.176957, 0.273097, -0.376232, 0.442899, -0.472623, 0.409651, -0.467624, -0.276468, -0.083022, 0.407605, -0.694311, -0.369043, -0.397211, 0.434278, -0.682384, -0.182487, -0.094192, 0.135731, 0.140083, 0.323473, 0.317389, 0.345691, 0.32693, 0.346485, 0.361556, 0.140205, 0.135765]"
COc1ccc(C2=COc3ccccc3C(=O)N2)cc1,"[-0.127947, -0.216666, 0.264846, -0.236191, -0.102598, 0.001465, 0.105089, -0.080111, -0.196999, 0.250338, -0.212991, -0.049324, -0.127096, -0.068045, -0.159142, 0.554961, -0.561717, -0.395597, -0.110688, -0.212601, 0.095797, 0.095344, 0.110389, 0.11986, 0.108892, 0.107415, 0.136285, 0.109971, 0.112681, 0.119197, 0.3192, 0.112763, 0.133219]"
O=C1O[C@@H](CNC(=O)C)CN1c1ccc(N2O[C@@H]3C=C[C@H]2CC3)cc1,"[-0.558524, 0.657236, -0.336476, 0.174134, -0.049171, -0.428221, 0.625734, -0.605287, -0.476337, -0.091008, -0.208035, 0.182532, -0.185814, -0.168966, 0.12179, -0.074293, -0.240587, 0.188268, -0.172639, -0.149947, 0.087077, -0.167813, -0.191345, -0.165463, -0.176375, 0.068946, 0.095467, 0.090104, 0.30448, 0.143796, 0.15022, 0.152394, 0.096177, 0.094686, 0.112876, 0.116953, 0.069771, 0.119153, 0.117302, 0.080743, 0.083011, 0.088749, 0.087806, 0.086157, 0.120846, 0.129894]"
CCN(CC(F)(F)F)S(=O)(=O)c1cc(C)cc(N)c1,"[-0.355991, 0.035559, -0.279115, -0.233022, 0.757713, -0.263473, -0.246945, -0.247405, 1.114147, -0.575764, -0.568816, -0.069676, -0.198072, 0.192533, -0.372593, -0.267974, 0.314567, -0.658128, -0.230118, 0.111605, 0.103924, 0.111012, 0.07065, 0.085087, 0.148765, 0.131471, 0.118306, 0.119879, 0.124829, 0.123604, 0.126825, 0.321211, 0.321512, 0.133891]"
CC(C(=O)O)c1cc2ccc(Br)cc2o1,"[-0.333412, -0.131557, 0.681053, -0.553912, -0.549779, 0.236091, -0.304105, 0.012318, -0.102891, -0.16778, 0.120122, -0.142784, -0.24674, 0.220066, -0.211458, 0.120873, 0.118482, 0.125816, 0.122624, 0.423591, 0.165322, 0.120481, 0.122933, 0.154646]"
S=C1N(Cc2occc2)C(=O)C(c2ccccc2)(c2ccccc2)N1,"[-0.492961, 0.379901, -0.189176, -0.071105, 0.177687, -0.154686, 0.034228, -0.202215, -0.23563, 0.464771, -0.453494, 0.085978, 0.041397, -0.129899, -0.089121, -0.095913, -0.087406, -0.13271, 0.031255, -0.124722, -0.092547, -0.097999, -0.090068, -0.122164, -0.396751, 0.111186, 0.121308, 0.11164, 0.142391, 0.146672, 0.107634, 0.108694, 0.106084, 0.10915, 0.115681, 0.105995, 0.106404, 0.104064, 0.108819, 0.10815, 0.329478]"
Cc1ncn2cc(-c3ccc(Cl)cc3)[nH]c(=O)c12,"[-0.38689, 0.244881, -0.445456, 0.083238, 0.07376, -0.188582, 0.159015, 0.018626, -0.109275, -0.150082, 0.157653, -0.132787, -0.149276, -0.101597, -0.388759, 0.526975, -0.551804, -0.14613, 0.131318, 0.131055, 0.131973, 0.128783, 0.140377, 0.12434, 0.131088, 0.130671, 0.115286, 0.321599]"
Cn1c(N)c(C(=O)Nc2ccccc2)c(=O)n(C)c1=O,"[-0.217315, -0.164096, 0.44599, -0.627425, -0.460802, 0.569541, -0.544715, -0.420677, 0.249535, -0.20458, -0.083148, -0.135576, -0.084849, -0.202292, 0.509128, -0.532044, -0.187661, -0.203173, 0.577211, -0.556603, 0.117274, 0.142363, 0.117939, 0.347269, 0.348744, 0.295238, 0.121777, 0.103404, 0.102139, 0.102715, 0.118963, 0.127121, 0.113645, 0.114959]"
Cn1c(N)c(N2CCN(C(=O)c3ccco3)CC2)c(=O)n(C)c1=O,"[-0.209008, -0.157299, 0.357829, -0.627651, -0.245823, -0.161051, -0.043144, -0.055828, -0.151403, 0.432251, -0.55244, 0.083474, -0.204589, -0.203614, 0.030847, -0.13471, -0.028412, -0.057909, 0.444329, -0.546308, -0.187345, -0.202439, 0.57091, -0.582385, 0.139087, 0.112948, 0.112347, 0.337047, 0.339025, 0.056683, 0.080802, 0.082847, 0.088002, 0.15676, 0.144542, 0.1241, 0.082492, 0.076553, 0.084056, 0.064811, 0.118848, 0.120112, 0.110652]"
O=C(c1ccco1)N(c1ccccn1)c1ccccn1,"[-0.48134, 0.480541, 0.061064, -0.161024, -0.199129, 0.06284, -0.127674, -0.278638, 0.342526, -0.218568, -0.025133, -0.165872, 0.105563, -0.377572, 0.339218, -0.221635, -0.023099, -0.17848, 0.114207, -0.392691, 0.160115, 0.147749, 0.119377, 0.136698, 0.115895, 0.118665, 0.090637, 0.134526, 0.114999, 0.119658, 0.086576]"
Cc1cc(-c2cnc(N3CCC(O)CC3)nc2C(C)(C)C)on1,"[-0.383392, 0.278189, -0.354071, 0.232056, -0.173344, 0.132169, -0.445847, 0.47288, -0.174226, -0.021625, -0.210076, 0.257486, -0.58758, -0.233866, -0.013731, -0.444178, 0.244993, 0.210123, -0.37821, -0.379322, -0.380387, -0.084199, -0.302195, 0.135275, 0.136295, 0.136065, 0.175072, 0.095748, 0.084506, 0.071537, 0.096887, 0.093363, 0.018597, 0.375181, 0.091847, 0.09297, 0.071608, 0.078687, 0.107146, 0.105872, 0.108382, 0.113646, 0.106854, 0.114418, 0.117105, 0.099097, 0.112196]"
Cc1ccc(C2CC(=O)Nc3c2c(C2CC2)nn3C)c(C)c1F,"[-0.360018, 0.037107, -0.147167, -0.157888, 0.030101, 0.035678, -0.297103, 0.606738, -0.565573, -0.436638, 0.190365, -0.212791, 0.142686, -0.040802, -0.223548, -0.226806, -0.406039, 0.124025, -0.235181, -0.006663, -0.356573, 0.166826, -0.146728, 0.122462, 0.119029, 0.118443, 0.110888, 0.103651, 0.068566, 0.129493, 0.127378, 0.33615, 0.081498, 0.110605, 0.110133, 0.107573, 0.112274, 0.135332, 0.112406, 0.115958, 0.12079, 0.120526, 0.12284]"
Nc1[nH]nc(-c2c(F)ccc(F)c2F)c1Br,"[-0.663852, 0.344955, -0.192186, -0.31839, 0.145213, -0.163208, 0.273811, -0.141503, -0.216354, -0.161893, 0.160948, -0.133618, 0.160332, -0.112534, -0.209152, -0.061428, 0.335765, 0.335254, 0.322843, 0.146328, 0.148668]"
O=C(O)C(c1ccsc1Br)C1CCCC1,"[-0.556357, 0.661048, -0.552887, -0.165878, 0.050353, -0.155625, -0.178678, 0.08529, -0.059844, -0.025461, 0.030667, -0.15875, -0.115629, -0.112498, -0.165625, 0.421583, 0.118011, 0.134228, 0.157297, 0.062684, 0.070489, 0.065214, 0.061382, 0.062593, 0.064005, 0.062865, 0.066274, 0.07325]"
CCc1noc(C)c1-c1nn2c(C(C)C)nnc2s1,"[-0.312559, -0.127691, 0.197879, -0.260004, -0.077097, 0.3269, -0.41661, -0.223434, 0.18245, -0.241153, 0.045185, 0.216184, 0.070305, -0.356555, -0.353596, -0.284996, -0.303028, 0.158517, 0.03745, 0.10877, 0.110213, 0.10746, 0.103028, 0.096728, 0.148932, 0.155447, 0.15062, 0.069937, 0.111835, 0.115044, 0.109484, 0.108848, 0.11458, 0.110926]"
CC(C)(C)OC(=O)NC1(CC(=O)O)CCC2CC1C2(C)C,"[-0.421989, 0.453644, -0.436736, -0.43325, -0.380549, 0.731571, -0.582412, -0.525228, 0.302767, -0.373, 0.711092, -0.574884, -0.556672, -0.215388, -0.132336, -0.033595, -0.205759, -0.12115, 0.182796, -0.382849, -0.388954, 0.120366, 0.119841, 0.119374, 0.120746, 0.122631, 0.12631, 0.124482, 0.122774, 0.119501, 0.302071, 0.127869, 0.137848, 0.424939, 0.088469, 0.094455, 0.066367, 0.072433, 0.059185, 0.083174, 0.094464, 0.081263, 0.107979, 0.106527, 0.109896, 0.111776, 0.107603, 0.110534]"
Cc1cc(C)c(CNC(=O)C(NC(=O)C2CCCC2)C(C)O)c(C)c1,"[-0.37536, 0.174244, -0.246355, 0.126011, -0.371155, -0.077173, 0.008384, -0.426144, 0.506976, -0.537479, -0.039788, -0.429489, 0.540111, -0.588041, -0.081746, -0.134325, -0.113854, -0.123219, -0.140097, 0.260685, -0.423471, -0.549747, 0.122383, -0.36958, -0.247471, 0.119282, 0.116729, 0.117851, 0.110514, 0.121348, 0.11897, 0.121151, 0.074794, 0.089731, 0.286146, 0.082358, 0.304834, 0.070514, 0.0747, 0.067911, 0.069024, 0.065631, 0.06152, 0.069368, 0.08136, 0.071242, 0.058884, 0.110241, 0.119934, 0.127319, 0.362023, 0.111173, 0.119081, 0.121584, 0.110484]"
O=P(O)(O)c1cccc(C(F)(F)P(=O)(O)O)c1,"[-0.823332, 1.363613, -0.697049, -0.693566, -0.211925, -0.040658, -0.080957, -0.07387, -0.043172, 0.241653, -0.184359, -0.177791, 1.224473, -0.763608, -0.648305, -0.668186, -0.08101, 0.463164, 0.458121, 0.12737, 0.127323, 0.124595, 0.460057, 0.477522, 0.119896]"
Cn1c(Br)ccc1C(=O)Cc1ccco1,"[-0.239241, 0.06002, 0.120627, -0.07272, -0.241071, -0.159842, -0.046024, 0.43147, -0.483575, -0.316677, 0.234468, -0.263748, -0.200133, 0.011424, -0.170249, 0.141042, 0.113985, 0.110503, 0.1499, 0.133361, 0.140463, 0.133572, 0.156027, 0.141672, 0.114748]"
O=c1c2ccccc2sn1CCn1cnc2ccccc12,"[-0.559901, 0.468321, -0.099342, -0.076949, -0.111692, -0.067999, -0.130922, 0.028874, 0.071694, -0.179043, -0.04212, -0.058621, -0.033292, 0.135468, -0.494889, 0.14307, -0.16707, -0.123399, -0.103253, -0.178176, 0.076913, 0.122719, 0.118494, 0.121495, 0.131937, 0.103039, 0.10709, 0.102561, 0.101435, 0.128949, 0.125461, 0.111016, 0.10946, 0.118673]"
S(c1c(C(=O)NCCC(=O)N)cccc1)C(=O)NC(C)C,"[-0.217759, 0.059312, -0.076013, 0.516671, -0.529749, -0.407127, 0.058311, -0.306992, 0.652209, -0.591962, -0.733268, -0.114817, -0.083822, -0.081021, -0.113343, 0.538911, -0.503349, -0.433916, 0.278862, -0.395018, -0.396898, 0.307249, 0.074909, 0.085961, 0.117044, 0.121666, 0.354363, 0.349541, 0.117711, 0.111287, 0.110008, 0.118088, 0.276797, 0.048549, 0.11955, 0.113132, 0.109982, 0.110402, 0.114086, 0.120453]"
Cc1c(C(C)N)c2cccc(Br)c2n1C,"[-0.385609, 0.14785, -0.189571, 0.256926, -0.380726, -0.72288, -0.009322, -0.141549, -0.110693, -0.170313, 0.034678, -0.127506, 0.051753, -0.015472, -0.219796, 0.133885, 0.127674, 0.126689, 0.036058, 0.109168, 0.109568, 0.112818, 0.28832, 0.275283, 0.10489, 0.105617, 0.119188, 0.105519, 0.121462, 0.106088]"
CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1,"[-0.403796, 0.375148, -0.419827, -0.406387, -0.471135, -0.040355, 0.19453, -0.580259, -0.004153, -0.212417, 0.330999, -0.464896, 0.260204, -0.45407, 0.220471, -0.143574, -0.077634, 0.042119, -0.307743, 0.045062, -0.062182, 0.109464, 0.111362, 0.118956, 0.112159, 0.111733, 0.110998, 0.113192, 0.110928, 0.108859, 0.248709, 0.079296, 0.066424, 0.042574, 0.345162, 0.076866, 0.092023, 0.078206, 0.102565, 0.054766, 0.077106, 0.055231, 0.079845, 0.094673, 0.078796]"
CNC(Cc1ncnc2ccsc12)C(C)(C)C,"[-0.175656, -0.370901, 0.109316, -0.26429, 0.296017, -0.42305, 0.253763, -0.416408, 0.247126, -0.189934, -0.136686, 0.073766, -0.138734, 0.208861, -0.383047, -0.380487, -0.383637, 0.09134, 0.063973, 0.08517, 0.239669, 0.042944, 0.100929, 0.099242, 0.077011, 0.14712, 0.157667, 0.104812, 0.107326, 0.116497, 0.107611, 0.107848, 0.1071, 0.104239, 0.106438, 0.107048]"
Cc1occc1C(=O)Nc1nnc(C(F)(F)F)s1,"[-0.422308, 0.335334, -0.15467, 0.029467, -0.222803, -0.230767, 0.575074, -0.491865, -0.394268, 0.318662, -0.246157, -0.134344, -0.09315, 0.768107, -0.248667, -0.249012, -0.224619, 0.048354, 0.148266, 0.149624, 0.149224, 0.125034, 0.146878, 0.318609]"
Cc1cc(C#N)c(NCc2cccnc2Cl)s1,"[-0.359081, 0.100746, -0.220326, -0.075452, 0.300429, -0.463211, 0.127844, -0.387054, -0.008726, -0.032833, -0.072287, -0.143094, 0.114697, -0.366255, 0.249186, -0.123107, 0.019073, 0.127254, 0.13733, 0.128133, 0.149458, 0.277955, 0.089337, 0.087664, 0.122875, 0.121449, 0.097995]"
CC(=O)C1=C(O)C(O)N(C(C)C(=O)O)C1c1ccccc1,"[-0.455083, 0.534846, -0.526366, -0.294122, 0.27628, -0.423025, 0.243965, -0.570681, -0.282757, 0.032572, -0.361674, 0.629243, -0.536819, -0.543913, 0.080637, 0.054681, -0.1311, -0.096224, -0.106866, -0.094441, -0.143957, 0.141542, 0.14746, 0.14193, 0.388992, 0.066844, 0.380209, 0.095611, 0.116816, 0.128191, 0.12341, 0.423597, 0.055233, 0.092135, 0.105898, 0.10266, 0.102069, 0.102207]"
Cn1nc(C(F)(F)F)c(C(N)C(=O)O)c1Cl,"[-0.248449, 0.186264, -0.285845, -0.084551, 0.767191, -0.247436, -0.250848, -0.237748, -0.120384, 0.072604, -0.678036, 0.648842, -0.548326, -0.538825, 0.093619, -0.037642, 0.150082, 0.125289, 0.125957, 0.093598, 0.299662, 0.278637, 0.436345]"
CN1CCCN(Cc2ccccc2C2=NC(=O)CC(C(F)F)=N2)CC1,"[-0.228183, -0.193326, -0.015237, -0.161945, -0.028432, -0.1902, -0.075897, 0.067289, -0.126661, -0.0908, -0.096727, -0.116105, -0.058025, 0.454117, -0.507429, 0.631515, -0.494691, -0.372652, 0.269807, 0.374592, -0.20519, -0.206568, -0.413381, -0.051897, -0.050137, 0.069579, 0.098192, 0.094325, 0.053698, 0.036745, 0.08455, 0.09096, 0.034889, 0.059565, 0.086828, 0.057379, 0.110939, 0.107899, 0.108259, 0.115523, 0.179049, 0.178357, 0.063171, 0.053136, 0.073789, 0.05907, 0.070264]"
c1csc(-c2nnn(Cc3nc4ccccc4s3)n2)c1,"[-0.111882, -0.173358, 0.100422, -0.058391, 0.266412, -0.263862, -0.121132, 0.249793, -0.117291, 0.19492, -0.38299, 0.18101, -0.150464, -0.097621, -0.092554, -0.127412, -0.01049, -0.005459, -0.343132, -0.120179, 0.129293, 0.156234, 0.148224, 0.144633, 0.127203, 0.110199, 0.10943, 0.122982, 0.135461]"
CC(C)n1cc(S(=O)(=O)N2CCC(=O)Nc3ccncc32)cn1,"[-0.388266, 0.191912, -0.387988, 0.14819, -0.05405, -0.246476, 1.141559, -0.550065, -0.560266, -0.329429, 0.016786, -0.302936, 0.597728, -0.582834, -0.393156, 0.205284, -0.246667, 0.096994, -0.35813, 0.045348, 0.049127, 0.005728, -0.276345, 0.121668, 0.127303, 0.117077, 0.064965, 0.118758, 0.128293, 0.120083, 0.152886, 0.086796, 0.095921, 0.142543, 0.135651, 0.317647, 0.135452, 0.090056, 0.087153, 0.135701]"
Cc1ccc(C2(C)CC3(CCN2)OCCO3)c(C)c1,"[-0.373077, 0.158173, -0.183403, -0.130556, -0.040981, 0.295174, -0.421462, -0.32687, 0.467449, -0.279585, 0.03369, -0.456135, -0.325183, 0.037855, 0.045477, -0.353012, 0.124194, -0.365526, -0.238079, 0.113785, 0.114649, 0.114755, 0.104406, 0.086429, 0.111803, 0.111682, 0.108748, 0.106899, 0.109019, 0.10366, 0.101513, 0.065478, 0.035222, 0.248643, 0.066848, 0.057792, 0.067982, 0.055583, 0.111531, 0.116891, 0.112443, 0.106097]"
CCc1nc2c(-c3ccc(C)cc3)noc2c(=O)[nH]1,"[-0.310136, -0.17763, 0.418316, -0.405663, 0.106122, 0.100238, 0.035033, -0.109702, -0.164036, 0.173473, -0.376482, -0.161607, -0.105862, -0.218413, -0.019579, -0.013442, 0.511418, -0.544588, -0.406646, 0.107274, 0.108257, 0.108045, 0.107991, 0.107736, 0.103495, 0.113123, 0.118981, 0.121157, 0.118924, 0.114031, 0.107617, 0.332556]"
COc1cccc2sc([C@@](C)(O)C(=N)N)nc12,"[-0.124489, -0.193504, 0.211013, -0.234749, -0.062936, -0.178969, 0.011092, -0.020201, 0.143351, 0.259401, -0.412161, -0.555126, 0.443774, -0.75173, -0.690242, -0.319126, 0.052106, 0.100885, 0.099627, 0.097824, 0.129393, 0.106776, 0.121337, 0.132025, 0.135186, 0.130612, 0.390975, 0.307219, 0.32441, 0.346228]"
O=C(OC)/C(=C(/NC(=O)C)C)c1c2c([nH]c1C(=O)OC)cccc2,"[-0.55599, 0.60656, -0.246766, -0.131386, -0.24122, 0.303342, -0.448523, 0.658113, -0.615906, -0.483353, -0.422359, -0.023407, -0.044484, 0.1917, -0.29686, -0.022308, 0.553766, -0.515814, -0.239669, -0.128043, -0.199964, -0.093948, -0.130154, -0.125921, 0.117386, 0.106277, 0.106888, 0.284035, 0.15588, 0.15552, 0.163131, 0.138151, 0.137844, 0.143852, 0.33257, 0.120475, 0.110049, 0.110216, 0.134964, 0.111225, 0.111524, 0.112609]"
O(N(c1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@]3(O)C)cnc12)C)C,"[-0.176544, 0.031461, 0.269694, -0.443119, 0.267251, -0.456843, 0.277334, -0.135315, 0.189841, -0.342061, 0.115216, 0.060293, -0.529661, 0.09232, -0.555872, 0.251587, -0.5447, -0.412526, 0.14719, -0.374818, -0.021697, -0.257706, -0.156812, 0.082856, 0.081453, 0.05742, 0.074539, 0.057561, 0.37847, 0.060433, 0.368238, 0.391976, 0.139569, 0.136049, 0.124774, 0.112892, 0.113823, 0.124609, 0.110437, 0.088805, 0.111453, 0.09013]"
COc1ccc2c(c1)CC1(CC2)NCCc2[nH]cnc21,"[-0.133037, -0.224425, 0.258343, -0.25737, -0.12845, 0.027445, 0.094506, -0.283677, -0.225504, 0.229307, -0.202089, -0.142685, -0.487833, 0.030544, -0.198445, 0.108162, -0.307576, 0.114411, -0.417352, 0.037895, 0.09351, 0.106509, 0.092937, 0.114407, 0.102863, 0.127919, 0.094661, 0.094999, 0.078313, 0.081095, 0.076876, 0.076381, 0.248861, 0.034524, 0.071207, 0.092017, 0.087567, 0.331576, 0.101609]"
CCC(=O)NC1(C(F)(F)F)C(=O)N=C(C)C1C#N,"[-0.307282, -0.222123, 0.582535, -0.493717, -0.473993, -0.036858, 0.708582, -0.237338, -0.231368, -0.214387, 0.529648, -0.389835, -0.441884, 0.417858, -0.430008, -0.147959, 0.291568, -0.403203, 0.10366, 0.108159, 0.10906, 0.113991, 0.110902, 0.311338, 0.159485, 0.167463, 0.161672, 0.154035]"
O=C1c2c(cccc2)OC2(OC)c3c(cccc3)C(=O)C=C12,"[-0.454801, 0.4268, -0.163268, 0.279272, -0.218825, -0.035381, -0.134206, -0.055254, -0.299943, 0.374225, -0.287773, -0.115684, -0.030296, -0.061398, -0.082675, -0.091714, -0.068789, -0.109091, 0.444164, -0.45115, -0.156183, -0.083041, 0.139594, 0.110576, 0.113673, 0.116348, 0.09026, 0.112591, 0.089612, 0.116028, 0.113239, 0.112936, 0.111641, 0.148512]"
O=C(Nc1c(N)c(N)ccc1)/C=C/C(=O)NCC#C,"[-0.528831, 0.559241, -0.392393, 0.183082, 0.041703, -0.660946, 0.218996, -0.667189, -0.252322, -0.062743, -0.247404, -0.179074, -0.181914, 0.564676, -0.564776, -0.412907, 0.065544, -0.004191, -0.378814, 0.278743, 0.304836, 0.300874, 0.304355, 0.329782, 0.117444, 0.102365, 0.123876, 0.141292, 0.134659, 0.301055, 0.115557, 0.09444, 0.250985]"
COc1ccc2nc(C)cc(SCC(O)C(=O)O)c2c1,"[-0.126419, -0.20983, 0.268319, -0.184886, -0.13841, 0.191745, -0.425113, 0.327738, -0.405685, -0.236883, 0.064282, -0.102207, -0.213503, 0.125477, -0.515869, 0.620619, -0.544549, -0.549589, 0.014199, -0.298223, 0.100697, 0.104666, 0.102925, 0.134982, 0.119618, 0.12918, 0.128914, 0.126538, 0.129586, 0.119206, 0.131162, 0.106743, 0.36462, 0.443448, 0.096501]"
CCC(=O)c1c(N2CCOCC2)nc(C)c2c1CCCC2,"[-0.310601, -0.212895, 0.484089, -0.464324, -0.247407, 0.296884, -0.197176, -0.063697, 0.046482, -0.310302, 0.046798, -0.067739, -0.447756, 0.276361, -0.398187, -0.073659, 0.096306, -0.165615, -0.116802, -0.125946, -0.143109, 0.104985, 0.103142, 0.103368, 0.107857, 0.112292, 0.085791, 0.06421, 0.04982, 0.074629, 0.076661, 0.05453, 0.094492, 0.067202, 0.124478, 0.122311, 0.127746, 0.085687, 0.093523, 0.075022, 0.071083, 0.070146, 0.07248, 0.07854, 0.078301]"
COc1cc(C)cc(C)c1NS(=O)(=O)CCN,"[-0.124364, -0.208232, 0.185133, -0.311566, 0.186575, -0.371204, -0.261256, 0.115084, -0.367393, 0.048031, -0.540175, 1.208929, -0.561053, -0.603529, -0.339922, 0.096619, -0.694769, 0.094175, 0.108401, 0.098861, 0.122706, 0.117311, 0.118317, 0.11817, 0.108598, 0.116143, 0.124177, 0.107708, 0.315407, 0.148551, 0.146937, 0.038487, 0.075298, 0.290733, 0.293112]"
Cc1nc(C(=O)N2CCCS2(=O)=O)nn1-c1ccccc1Cl,"[-0.423393, 0.356548, -0.478663, 0.193772, 0.507011, -0.502423, -0.324684, -0.009441, -0.123463, -0.305298, 1.208797, -0.571356, -0.569418, -0.319694, 0.045381, 0.085361, -0.13393, -0.08516, -0.063886, -0.140663, 0.082114, -0.081943, 0.137956, 0.160214, 0.15142, 0.077286, 0.095836, 0.111445, 0.097427, 0.166252, 0.154812, 0.138313, 0.116196, 0.115687, 0.131587]"
CCC(C)NC(CC(C)C)(C(N)=O)c1ccccc1,"[-0.31797, -0.133127, 0.236084, -0.40466, -0.50617, 0.108036, -0.235741, 0.12544, -0.362574, -0.36902, 0.574834, -0.668576, -0.569742, 0.040108, -0.128248, -0.096547, -0.102578, -0.100703, -0.11918, 0.098267, 0.086372, 0.100721, 0.071052, 0.066924, 0.02969, 0.105961, 0.112749, 0.107899, 0.24177, 0.098524, 0.07942, 0.030028, 0.099145, 0.10846, 0.103257, 0.104648, 0.106908, 0.100664, 0.326428, 0.35253, 0.095445, 0.100554, 0.098917, 0.105017, 0.098985]"
s1c(C2N(c3cc(OC)c(OC)c(OC)c3)C(=O)C2)ccc1,"[0.08142, -0.029404, 0.11499, -0.214599, 0.235098, -0.339919, 0.189858, -0.224142, -0.131189, -0.000761, -0.211577, -0.140041, 0.195072, -0.185845, -0.132576, -0.326569, 0.532042, -0.503104, -0.338019, -0.17626, -0.118512, -0.197342, 0.085215, 0.134606, 0.091509, 0.101246, 0.091116, 0.105814, 0.0959, 0.090026, 0.097123, 0.100129, 0.093876, 0.143446, 0.13957, 0.141779, 0.131753, 0.125831, 0.152439]"
CC(NC(=O)OCc1ccccc1)n1nnc2ccccc12,"[-0.409695, 0.300708, -0.517432, 0.720005, -0.58992, -0.302542, 0.039927, 0.071751, -0.149163, -0.091508, -0.110398, -0.096847, -0.154785, -0.004048, -0.099905, -0.274471, 0.105272, -0.139969, -0.104523, -0.085802, -0.157363, 0.076916, 0.128627, 0.137981, 0.137505, 0.079753, 0.323445, 0.086417, 0.082328, 0.10605, 0.101886, 0.103517, 0.104969, 0.111584, 0.127491, 0.104459, 0.109778, 0.128001]"
s1c2c(F)c(CNC(=O)c3occc3)ccc2cc1C(=O)NO,"[0.083091, -0.118553, 0.217389, -0.133355, -0.053599, -0.008455, -0.409862, 0.505126, -0.559277, 0.079027, -0.138192, 0.034491, -0.191539, -0.183273, -0.117282, -0.148064, 0.088654, -0.1806, -0.087965, 0.53551, -0.509992, -0.265668, -0.39579, 0.0898, 0.095389, 0.306315, 0.126238, 0.148729, 0.161411, 0.096513, 0.121404, 0.145453, 0.30097, 0.365958]"
NCc1nnn(-c2nccs2)c1-c1ccc(F)c(F)c1F,"[-0.692655, 0.030445, 0.067921, -0.258619, -0.12381, 0.067612, 0.215836, -0.383806, 0.050622, -0.209511, 0.088851, 0.036468, -0.086209, -0.078066, -0.211648, 0.218831, -0.125076, 0.067964, -0.099733, 0.161629, -0.110454, 0.292165, 0.295992, 0.091497, 0.083147, 0.128727, 0.179289, 0.135808, 0.166785]"
c1ccc(CN2CCNCC2c2cscn2)cc1,"[-0.112528, -0.099199, -0.13652, 0.09241, -0.078216, -0.212449, -0.056397, -0.011346, -0.42799, -0.046487, 0.040921, 0.180925, -0.2604, 0.078037, 0.011384, -0.340609, -0.159423, -0.100569, 0.100576, 0.103621, 0.105099, 0.049889, 0.077342, 0.071503, 0.068856, 0.072945, 0.039635, 0.244698, 0.078336, 0.048868, 0.069291, 0.162429, 0.138913, 0.104152, 0.102306]"
CSc1cc(OC2CC2)c(OC(C)(C)C)cn1,"[-0.343235, -0.085803, 0.209701, -0.293233, 0.211204, -0.234866, 0.166459, -0.272512, -0.260999, 0.090977, -0.310854, 0.42673, -0.433813, -0.437586, -0.417268, 0.009667, -0.361255, 0.133989, 0.152661, 0.133441, 0.152772, 0.054528, 0.118689, 0.129144, 0.124545, 0.124405, 0.124331, 0.115447, 0.126701, 0.135166, 0.124386, 0.118783, 0.11809, 0.119593, 0.125055, 0.104959]"
Cc1nocc1-c1nc2c(s1)CCC(CO)C2,"[-0.381529, 0.247656, -0.286977, -0.031729, 0.053311, -0.145826, 0.176546, -0.401742, 0.170767, -0.047182, -0.008575, -0.141673, -0.151283, 0.006956, 0.090154, -0.556526, -0.21199, 0.144485, 0.136727, 0.13621, 0.138406, 0.093351, 0.090164, 0.084432, 0.077139, 0.067608, 0.040563, 0.044498, 0.370872, 0.095433, 0.099753]"
O=c1n(C2OC(CO)C(O)C2)cc(C2=NC2)c(=O)[nH]1,"[-0.566913, 0.653574, -0.205771, 0.305409, -0.334462, 0.091946, 0.049167, -0.549922, 0.201623, -0.557972, -0.279605, 0.132315, -0.218804, 0.260728, -0.370256, -0.199491, 0.570736, -0.532444, -0.479143, 0.071361, 0.05503, 0.075099, 0.064885, 0.384005, 0.054981, 0.385434, 0.121278, 0.134077, 0.123019, 0.104242, 0.103938, 0.351938]"
COc1ccccc1C(C)(C)c1nc(CC(=O)O)cs1,"[-0.139588, -0.177979, 0.219506, -0.246776, -0.079038, -0.147693, -0.122153, -0.072271, 0.17211, -0.373115, -0.383432, 0.163105, -0.402773, 0.237471, -0.330298, 0.718701, -0.593897, -0.554091, -0.280529, 0.041516, 0.100086, 0.11164, 0.100734, 0.121554, 0.111129, 0.109839, 0.106729, 0.124271, 0.110406, 0.11529, 0.10939, 0.120737, 0.106849, 0.148054, 0.142544, 0.436239, 0.175736]"
Cc1cc(C)c(-c2nc(CCN)cs2)c(Cl)n1,"[-0.406367, 0.352769, -0.280683, 0.214823, -0.377829, -0.14234, 0.176133, -0.383585, 0.230502, -0.226794, 0.0836, -0.700877, -0.279244, 0.045128, 0.278976, -0.121799, -0.424247, 0.134366, 0.1317, 0.132628, 0.133055, 0.125707, 0.129537, 0.134402, 0.098308, 0.09352, 0.062447, 0.054978, 0.286128, 0.27935, 0.165708]"
O1C=CC2C(O)CC(O)(C)C2C1OC1OC(CO)C(O)C(O)C1O,"[-0.243548, 0.075875, -0.278498, -0.039148, 0.261855, -0.588072, -0.29463, 0.399595, -0.598746, -0.445519, -0.199241, 0.359951, -0.374299, 0.288595, -0.33015, 0.094987, 0.081426, -0.550525, 0.133267, -0.547685, 0.130691, -0.567214, 0.087498, -0.548448, 0.097295, 0.118857, 0.07242, 0.04545, 0.374389, 0.111183, 0.105158, 0.366524, 0.124987, 0.114891, 0.110767, 0.095133, 0.023474, 0.056939, 0.042537, 0.058578, 0.073932, 0.358989, 0.052231, 0.392685, 0.062314, 0.381776, 0.067327, 0.384147]"
Cc1nn(C)c(Cl)c1CN1CCOC(C(C)C)C1,"[-0.367855, 0.197472, -0.399948, 0.155596, -0.242427, 0.087746, -0.073353, -0.154076, -0.014954, -0.18817, -0.079739, 0.044382, -0.31419, 0.141179, 0.071005, -0.362255, -0.360297, -0.105263, 0.129992, 0.120108, 0.121932, 0.113687, 0.139669, 0.115243, 0.057109, 0.077091, 0.053598, 0.079964, 0.049028, 0.07078, 0.027026, 0.053356, 0.100878, 0.106052, 0.104869, 0.104921, 0.103789, 0.100921, 0.071712, 0.063421]"
O=c1oc2c(c3c1c(O)cc(OC)c3)C(C)CC2=O,"[-0.503861, 0.579274, -0.226742, 0.092539, -0.070059, 0.129671, -0.250457, 0.371237, -0.456574, -0.382317, 0.323432, -0.193532, -0.132448, -0.317165, 0.073749, -0.358348, -0.300929, 0.416489, -0.458416, 0.404423, 0.164159, 0.11427, 0.103042, 0.104197, 0.122638, 0.064753, 0.113372, 0.114457, 0.102782, 0.127938, 0.128425]"
[O-][N+](=O)c1nccn1[C@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C1,"[-0.399128, 0.540868, -0.36254, 0.200704, -0.37802, -0.007694, -0.035215, -0.06669, 0.285378, -0.30377, 0.117059, -0.000486, -0.301731, 0.690755, -0.54853, -0.503196, 0.136323, -0.325643, 0.695407, -0.539043, -0.497578, -0.125316, -0.175472, 0.12966, 0.141931, 0.083852, 0.07153, 0.094585, 0.079571, 0.165015, 0.153777, 0.161587, 0.07767, 0.141475, 0.165631, 0.166682, 0.129526, 0.141066]"
O=S(=O)(CCC1CCCCN1)Nc1ccncc1,"[-0.558166, 1.216962, -0.594469, -0.313262, -0.165142, 0.16105, -0.192099, -0.115116, -0.162461, 0.012762, -0.469909, -0.536019, 0.311129, -0.267454, 0.109974, -0.390487, 0.114803, -0.26384, 0.143943, 0.158373, 0.087265, 0.086923, 0.049068, 0.074799, 0.08081, 0.06785, 0.06569, 0.070959, 0.072382, 0.062992, 0.060695, 0.243228, 0.339072, 0.132989, 0.085878, 0.089832, 0.128994]"
BrCc1n(-c2ccccc2)c(=O)c(Cl)nc1Cl,"[-0.131313, -0.150728, 0.113866, -0.121356, 0.166286, -0.148622, -0.07435, -0.088983, -0.078954, -0.15699, 0.416213, -0.50334, 0.182423, -0.061839, -0.31278, 0.156645, -0.085453, 0.146051, 0.136066, 0.125478, 0.114848, 0.110756, 0.112635, 0.133441]"
NC1CCOCC1Cc1cccc(Br)c1,"[-0.740257, 0.196306, -0.227588, 0.077061, -0.316253, 0.040164, -0.070171, -0.209313, 0.137184, -0.166586, -0.067315, -0.167608, 0.122026, -0.158785, -0.205393, 0.289046, 0.279393, 0.044177, 0.092056, 0.086532, 0.063749, 0.045646, 0.050239, 0.066154, 0.064289, 0.092435, 0.093199, 0.115396, 0.115055, 0.127728, 0.131435]"
O=C(Nc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,"[-0.547948, 0.559451, -0.439999, 0.507438, -0.546364, 0.152465, -0.167036, -0.124975, -0.1137, -0.193356, 0.14521, -0.385978, -0.238214, 0.020517, -0.224843, 0.122481, -0.300989, 0.524445, -0.564395, 0.32484, 0.119601, 0.10316, 0.100534, 0.122747, 0.333904, 0.128651, 0.13614, 0.118542, 0.327669]"
CS(=O)(=O)c1ccc(C2(N)CC3CC3C2)cc1,"[-0.525025, 1.145864, -0.614899, -0.613518, -0.126716, -0.07769, -0.133674, 0.046002, 0.265567, -0.714316, -0.227614, -0.064443, -0.229555, -0.069597, -0.21734, -0.136752, -0.076443, 0.177018, 0.177396, 0.188663, 0.120495, 0.113759, 0.293847, 0.28564, 0.093303, 0.095963, 0.081551, 0.122396, 0.121009, 0.080557, 0.10049, 0.083275, 0.11494, 0.119849]"
CN1CCCC1c1cnc(Cl)cc1I,"[-0.225288, -0.207644, -0.025053, -0.13586, -0.188726, 0.087092, -0.011397, 0.084464, -0.366172, 0.307411, -0.122737, -0.223916, 0.073743, -0.052336, 0.101552, 0.07844, 0.090907, 0.054049, 0.073812, 0.072553, 0.072976, 0.077602, 0.08834, 0.04966, 0.097246, 0.149282]"
CC(C)C(NC(=O)CCC(=O)c1csc2ccccc12)C(N)=O,"[-0.366462, 0.088038, -0.366975, -0.001353, -0.444813, 0.581123, -0.570764, -0.253448, -0.240189, 0.470434, -0.457316, -0.101319, -0.164221, 0.062044, 0.007541, -0.137314, -0.094155, -0.103937, -0.127697, 0.042442, 0.592731, -0.699929, -0.572004, 0.098336, 0.111264, 0.105259, 0.061307, 0.108581, 0.105937, 0.110662, 0.08271, 0.2941, 0.118192, 0.119403, 0.113237, 0.118492, 0.159976, 0.119544, 0.108776, 0.10733, 0.116104, 0.349596, 0.348739]"
COc1ccc(C2=Nc3nnnn3C(c3sccc3C)C2)cc1,"[-0.133304, -0.203032, 0.284107, -0.240475, -0.077236, -0.038074, 0.315442, -0.424296, 0.385371, -0.340688, -0.085958, -0.142031, -0.019703, 0.140387, -0.125897, 0.068083, -0.178572, -0.180068, 0.116434, -0.361519, -0.274964, -0.070924, -0.212555, 0.114209, 0.09964, 0.100612, 0.125873, 0.111177, 0.089241, 0.154656, 0.131797, 0.117182, 0.128731, 0.120994, 0.125463, 0.130635, 0.11276, 0.136502]"
CC1=CC(C2CCCN2CCCCC2CC(C)C(=O)O2)OC1=O,"[-0.345796, 0.018745, -0.180923, 0.138992, 0.066973, -0.175529, -0.143935, -0.026345, -0.253315, -0.034593, -0.150757, -0.121655, -0.19904, 0.216292, -0.228295, -0.05133, -0.341089, 0.589978, -0.546033, -0.315356, -0.31156, 0.548945, -0.524069, 0.129214, 0.128067, 0.125855, 0.146898, 0.077874, 0.054021, 0.079064, 0.085274, 0.075207, 0.069687, 0.07291, 0.057582, 0.052824, 0.064123, 0.072286, 0.075694, 0.069982, 0.075762, 0.089666, 0.087018, 0.048435, 0.099221, 0.094851, 0.097818, 0.112893, 0.114819, 0.112647]"
Cc1nc(NS(=O)(=O)c2ccc(N)cc2)nc(C)c1Cl,"[-0.402454, 0.325728, -0.502875, 0.565115, -0.59175, 1.190751, -0.565622, -0.581368, -0.184678, -0.045349, -0.229273, 0.342128, -0.643325, -0.230479, -0.04873, -0.469429, 0.325341, -0.40869, -0.1002, -0.089825, 0.13372, 0.134788, 0.136577, 0.336908, 0.122671, 0.131946, 0.345622, 0.33531, 0.129298, 0.125238, 0.135241, 0.143481, 0.134185]"
NC(=O)C1CN(C(=O)C2Cc3ccccc3C(=O)O2)c2ccccc21,"[-0.714559, 0.624501, -0.567459, -0.149839, -0.028244, -0.175541, 0.465846, -0.503555, 0.086306, -0.243085, 0.115893, -0.1512, -0.063029, -0.105434, -0.071369, -0.132045, 0.589057, -0.521141, -0.288034, 0.150946, -0.196333, -0.077539, -0.122107, -0.132706, 0.007483, 0.352599, 0.344746, 0.106432, 0.094488, 0.095466, 0.075513, 0.110868, 0.12711, 0.11881, 0.11065, 0.114243, 0.120019, 0.110983, 0.107103, 0.108416, 0.105744]"
CCOc1cc(C2C(C(N)=O)=C(C)N=C(C)C2C(N)=O)ccc1O,"[-0.373639, 0.115298, -0.233478, 0.159795, -0.264084, 0.051521, -0.013806, -0.204828, 0.60387, -0.699832, -0.578544, 0.291086, -0.395899, -0.418745, 0.358767, -0.427832, -0.223366, 0.622962, -0.704938, -0.551697, -0.145395, -0.225113, 0.193064, -0.495256, 0.111687, 0.113394, 0.112971, 0.063421, 0.064062, 0.132982, 0.079843, 0.311451, 0.346532, 0.11468, 0.130642, 0.134254, 0.135502, 0.135958, 0.137336, 0.111595, 0.351183, 0.334408, 0.104879, 0.128081, 0.405228]"
COCc1nn2c(C#N)c(-c3c(C)cc(OC)cc3C)nc2s1,"[-0.142859, -0.238758, 0.001916, 0.132577, -0.239569, 0.103913, -0.044995, 0.272414, -0.422922, 0.184052, -0.136571, 0.17266, -0.373693, -0.321579, 0.282586, -0.211799, -0.133204, -0.301932, 0.164638, -0.373704, -0.428206, 0.201463, 0.071246, 0.092023, 0.083177, 0.111627, 0.099587, 0.10479, 0.122545, 0.124507, 0.120181, 0.122536, 0.096696, 0.097862, 0.109548, 0.135318, 0.122417, 0.124556, 0.114953]"
S(=O)(=O)(Nc1ccc(C2c3n(c(C)nc3)CCC2)cc1)C,"[1.271935, -0.597935, -0.577864, -0.561615, 0.25754, -0.205783, -0.118763, 0.054528, -0.045833, 0.065308, -0.09452, 0.323996, -0.415883, -0.482024, -0.115065, -0.007688, -0.149872, -0.150312, -0.126364, -0.219924, -0.533854, 0.336015, 0.119955, 0.103025, 0.070824, 0.128104, 0.129128, 0.145452, 0.11654, 0.070907, 0.080835, 0.085549, 0.089801, 0.085347, 0.07835, 0.104879, 0.120024, 0.190497, 0.189177, 0.185585]"
Fc1ncccc1C1CCc2n[nH]c(-c3nnn[nH]3)c2C1,"[-0.16754, 0.388706, -0.427552, 0.111875, -0.169361, -0.068791, -0.074195, 0.012676, -0.148472, -0.17118, 0.14595, -0.301373, -0.135975, 0.014088, 0.265798, -0.299416, -0.08321, -0.109143, -0.186693, -0.045768, -0.171124, 0.094503, 0.123026, 0.120573, 0.071419, 0.082241, 0.088526, 0.1019, 0.096962, 0.311425, 0.339416, 0.090945, 0.099763]"
Cc1nnc(SCC(=O)N2C(C)CCCC2C)n1-c1ccccc1,"[-0.411129, 0.326406, -0.329741, -0.308907, 0.189926, -0.028952, -0.276661, 0.526222, -0.54565, -0.244123, 0.173726, -0.394442, -0.178406, -0.117654, -0.185016, 0.17769, -0.387673, -0.142811, 0.178591, -0.167287, -0.076277, -0.097686, -0.072466, -0.165891, 0.134946, 0.140211, 0.153702, 0.129524, 0.144737, 0.049365, 0.110494, 0.12082, 0.11911, 0.078155, 0.087499, 0.067361, 0.076673, 0.086926, 0.076393, 0.058383, 0.117393, 0.115312, 0.104317, 0.129869, 0.109771, 0.109716, 0.112068, 0.125465]"
Nc1nn(-c2ccccc2C(F)(F)F)nc1C(=O)O,"[-0.646257, 0.371219, -0.415204, 0.24794, 0.131693, -0.139364, -0.057464, -0.081412, -0.074424, -0.178934, 0.773705, -0.2496, -0.251814, -0.244295, -0.234162, -0.122095, 0.646942, -0.54042, -0.559474, 0.339743, 0.348491, 0.136366, 0.119824, 0.117902, 0.1275, 0.433595]"
Nc1ncnc2c1ncn2C1OC(CO)CC1F,"[-0.630081, 0.43948, -0.51648, 0.272358, -0.475481, 0.267099, -0.054814, -0.411972, 0.132002, -0.132319, 0.226018, -0.333839, 0.190984, 0.060321, -0.552453, -0.288284, 0.186373, -0.199951, 0.347487, 0.345944, 0.076845, 0.126379, 0.07409, 0.043169, 0.056932, 0.054914, 0.386439, 0.122565, 0.120736, 0.065539]"
O=c1c2c(O)cc(OC(C#C)(C)C)cc2n(C)c2c1cccc2,"[-0.505773, 0.408512, -0.270302, 0.369835, -0.456829, -0.423664, 0.358024, -0.288047, 0.423172, -0.04746, -0.340884, -0.429667, -0.42887, -0.3939, 0.211366, -0.04376, -0.218931, 0.15984, -0.12434, -0.077827, -0.129807, -0.062331, -0.206154, 0.398509, 0.155055, 0.249055, 0.139844, 0.125994, 0.140776, 0.128188, 0.140993, 0.139701, 0.112939, 0.11979, 0.109395, 0.119745, 0.11214, 0.108491, 0.104415, 0.112765]"
O=C1O[C@@H]2[C@@H]3C(=C(C)CC[C@H]2C1=C)C(=O)C=C3CO,"[-0.519149, 0.566834, -0.299376, 0.151586, -0.107269, -0.176359, 0.201556, -0.395758, -0.172863, -0.136685, -0.065227, -0.03327, -0.260302, 0.440442, -0.492419, -0.28879, 0.127837, 0.072661, -0.544657, 0.05971, 0.094008, 0.129805, 0.118703, 0.128933, 0.092164, 0.089232, 0.085558, 0.084124, 0.087118, 0.148104, 0.145968, 0.15055, 0.075841, 0.065794, 0.375596]"
O=c1ccc(-c2cccs2)c2n1CC1CNCC2C1,"[-0.596035, 0.487388, -0.280197, -0.047489, -0.09653, 0.01086, -0.168088, -0.120332, -0.191913, 0.042801, 0.15028, -0.090385, -0.063032, -0.003343, -0.009903, -0.435356, -0.003089, -0.044128, -0.177308, 0.138549, 0.115797, 0.129447, 0.125274, 0.148442, 0.08683, 0.091892, 0.072392, 0.066587, 0.039614, 0.257297, 0.063795, 0.041745, 0.078292, 0.0901, 0.089748]"
O=C1CN2C(=N1)N(Cc1ccccc1Cl)c1ccccc12,"[-0.523853, 0.577612, -0.160333, -0.156058, 0.412557, -0.621206, -0.123663, -0.038811, 0.007893, -0.127488, -0.095906, -0.074738, -0.155024, 0.101623, -0.081469, 0.075544, -0.152893, -0.113398, -0.097667, -0.180922, 0.113948, 0.130591, 0.13084, 0.099673, 0.117917, 0.114098, 0.107777, 0.114379, 0.131105, 0.12017, 0.108236, 0.10918, 0.130284]"
c1ccc(C(c2ccccc2)c2noc(Cn3ccnc3)n2)cc1,"[-0.107717, -0.088238, -0.149979, 0.087125, -0.110863, 0.083192, -0.144221, -0.08624, -0.107791, -0.088072, -0.151086, 0.329976, -0.248091, -0.091395, 0.389077, -0.125212, 0.008931, -0.13167, -0.039007, -0.402031, 0.085442, -0.481606, -0.143901, -0.083641, 0.104393, 0.102551, 0.107857, 0.105215, 0.102865, 0.107444, 0.104144, 0.100822, 0.107019, 0.140754, 0.134566, 0.136298, 0.121276, 0.118582, 0.099192, 0.104039]"
Cc1cccc(CN2CCN(C(=O)C(C)C)CC3(CNC(=O)C3)C2)n1,"[-0.406192, 0.325655, -0.210991, -0.030438, -0.20704, 0.243686, -0.107117, -0.188525, -0.057405, -0.053854, -0.165965, 0.469662, -0.550639, 0.000122, -0.343775, -0.342932, -0.080741, 0.122483, -0.0211, -0.423432, 0.586044, -0.617501, -0.327454, -0.092066, -0.42237, 0.12664, 0.128095, 0.12679, 0.121117, 0.107132, 0.119578, 0.054536, 0.094069, 0.081615, 0.067756, 0.070758, 0.072513, 0.065617, 0.107639, 0.109427, 0.105929, 0.093144, 0.11757, 0.111804, 0.094748, 0.070902, 0.065284, 0.066168, 0.324526, 0.129765, 0.131757, 0.079903, 0.057106]"
COC(=O)C1N=c2ccccc2=C1CC(C#N)C#N,"[-0.125268, -0.242749, 0.595511, -0.513115, -0.052788, -0.42653, 0.256626, -0.168255, -0.05018, -0.087338, -0.11243, -0.044816, 0.062891, -0.194148, -0.006166, 0.285475, -0.399582, 0.29662, -0.407552, 0.108775, 0.105776, 0.116067, 0.140782, 0.127963, 0.114182, 0.114934, 0.094937, 0.134831, 0.125876, 0.149671]"
Cc1ccc([C@H]2Nc3ccc(C(=O)O)cc3[C@@H]3C=CC[C@H]23)c(C)c1,"[-0.372299, 0.163827, -0.175012, -0.137977, -0.033405, 0.113465, -0.379996, 0.226007, -0.224876, -0.073177, -0.129335, 0.640842, -0.593452, -0.554041, -0.123352, -0.037995, -0.005127, -0.16233, -0.112665, -0.146928, -0.045474, 0.129324, -0.376441, -0.226977, 0.116622, 0.116721, 0.117483, 0.107965, 0.10259, 0.04313, 0.289105, 0.120629, 0.111107, 0.415013, 0.113673, 0.073864, 0.11239, 0.106755, 0.085376, 0.07767, 0.066969, 0.11816, 0.112613, 0.11909, 0.110469]"
O1c2c(cccc2)CC1C(n1ncnc1)c1ccccc1,"[-0.273224, 0.218092, -0.002745, -0.133156, -0.143825, -0.084917, -0.218185, -0.217665, 0.154521, -0.011397, 0.117632, -0.334444, 0.140879, -0.421781, 0.085185, 0.041014, -0.13274, -0.090534, -0.096492, -0.087832, -0.137606, 0.115025, 0.103364, 0.105907, 0.13176, 0.106716, 0.111217, 0.060747, 0.103304, 0.120257, 0.13034, 0.11396, 0.10956, 0.106986, 0.108605, 0.101471]"
CN1CCC(CC(=O)O)(C(=O)O)C1C(F)(F)F,"[-0.226785, -0.155179, -0.016267, -0.212842, 0.018353, -0.319059, 0.704117, -0.550029, -0.5385, 0.600193, -0.501641, -0.518989, -0.132065, 0.733344, -0.238353, -0.249195, -0.255011, 0.1101, 0.107763, 0.081417, 0.072108, 0.064481, 0.104973, 0.093461, 0.131781, 0.143133, 0.426322, 0.407626, 0.114744]"
O=C1NC(=O)c2c1c(C1CCNC1)cc1[nH]c3ccc(O)cc3c21,"[-0.505943, 0.561017, -0.506808, 0.563918, -0.49942, -0.087451, -0.179552, 0.115065, -0.037712, -0.174912, 0.011554, -0.4425, -0.011316, -0.249195, 0.203913, -0.347341, 0.155743, -0.177501, -0.199551, 0.309001, -0.50747, -0.276155, -0.001172, -0.027631, 0.347567, 0.071243, 0.079968, 0.075059, 0.048709, 0.06917, 0.23876, 0.052486, 0.076335, 0.13092, 0.334434, 0.124715, 0.131174, 0.398996, 0.13188]"
CCc1ncc(C(=O)NC(C)C2=CCCCC2)cn1,"[-0.309752, -0.179953, 0.425685, -0.408521, 0.144356, -0.145332, 0.531801, -0.561008, -0.443394, 0.183535, -0.38932, 0.029438, -0.170368, -0.110064, -0.123165, -0.118449, -0.161928, 0.126654, -0.406933, 0.104941, 0.109801, 0.106244, 0.09947, 0.099203, 0.103266, 0.28573, 0.067174, 0.111391, 0.115582, 0.118188, 0.090018, 0.071714, 0.07272, 0.068835, 0.066057, 0.066703, 0.069083, 0.081631, 0.084161, 0.094806]"
C=C(CN1Cc2cccc3[nH]c(=O)n(c23)C[C@@H]1C)C(=O)OCC,"[-0.261313, -0.023507, -0.056038, -0.239277, -0.062426, 0.014986, -0.170002, -0.109531, -0.201263, 0.156945, -0.438341, 0.612512, -0.605416, -0.188119, 0.041069, -0.054883, 0.147563, -0.391712, 0.558275, -0.549206, -0.276563, 0.123264, -0.365916, 0.143834, 0.139016, 0.086832, 0.057038, 0.087547, 0.070625, 0.108263, 0.104005, 0.127043, 0.35448, 0.100798, 0.085483, 0.039995, 0.109434, 0.125609, 0.114897, 0.067856, 0.067695, 0.116413, 0.11588, 0.116156]"
CCc1cccc2c1NC(=O)C2(O)N1CCCC(C)C1,"[-0.327141, -0.10581, 0.017501, -0.139019, -0.126162, -0.102006, -0.12005, 0.147523, -0.417671, 0.470284, -0.502409, 0.282954, -0.547766, -0.265162, -0.012524, -0.147544, -0.155578, 0.067686, -0.365148, -0.047092, 0.102308, 0.107475, 0.104, 0.083237, 0.07439, 0.105271, 0.101471, 0.110052, 0.328922, 0.383143, 0.05094, 0.081026, 0.075088, 0.074647, 0.068544, 0.064779, 0.052681, 0.102029, 0.105293, 0.103327, 0.055359, 0.06115]"
Nc1c2ccsc2nc(=O)n1NC(=O)c1ccc(Cl)cc1,"[-0.60864, 0.41551, -0.197556, -0.125258, -0.192297, 0.060319, 0.227934, -0.543023, 0.615238, -0.579041, -0.085208, -0.344078, 0.512266, -0.503856, -0.055165, -0.083188, -0.151233, 0.16924, -0.127342, -0.150007, -0.067841, 0.356327, 0.359916, 0.126017, 0.154457, 0.303402, 0.114173, 0.133755, 0.135863, 0.129316]"
Cc1nc2ccc(N3CCCCC3)cc2c(N)c1C,"[-0.395843, 0.271031, -0.478478, 0.189235, -0.142592, -0.177626, 0.180233, -0.200773, -0.022144, -0.154793, -0.115138, -0.143565, -0.017757, -0.245602, -0.064133, 0.227086, -0.64572, -0.089603, -0.339781, 0.124399, 0.121413, 0.121192, 0.113838, 0.108765, 0.062516, 0.072618, 0.072815, 0.0675, 0.072049, 0.066413, 0.06718, 0.076458, 0.047858, 0.073415, 0.107675, 0.319425, 0.328358, 0.121439, 0.111083, 0.109553]"
CC1CCCN(c2nccc(Br)n2)C1,"[-0.360888, 0.063253, -0.159868, -0.145522, -0.012383, -0.154903, 0.481468, -0.459807, 0.181153, -0.308329, 0.319216, -0.13161, -0.474816, -0.052446, 0.104361, 0.104756, 0.107433, 0.053321, 0.070522, 0.075162, 0.077893, 0.087131, 0.07532, 0.067926, 0.094225, 0.14535, 0.081534, 0.070549]"
CCCn1nnnc1CS(=O)(=O)c1ncccc1Cl,"[-0.32429, -0.095572, -0.050479, 0.072581, -0.160191, -0.080422, -0.303178, 0.256509, -0.383832, 1.09304, -0.57903, -0.535012, -0.015104, -0.269936, 0.101985, -0.090533, -0.092755, 0.107793, -0.067212, 0.104671, 0.106799, 0.111272, 0.081472, 0.087756, 0.086014, 0.110298, 0.154271, 0.188223, 0.104673, 0.13358, 0.146609]"
O=C1c2ccccc2N2C(=O)CCC2(C(=O)O)N1Cc1ccco1,"[-0.544505, 0.491516, -0.139957, -0.072115, -0.117015, -0.055696, -0.18519, 0.199899, -0.245937, 0.563657, -0.546685, -0.256096, -0.192089, 0.190068, 0.59263, -0.532809, -0.511992, -0.223911, -0.083603, 0.188129, -0.247558, -0.203024, 0.011262, -0.169072, 0.115673, 0.115429, 0.118411, 0.13597, 0.140832, 0.138598, 0.120726, 0.107929, 0.440883, 0.114104, 0.115125, 0.156497, 0.148019, 0.121896]"
O1OC2(C)OOC1(C)C2C(c1ccc(C)cc1)C,"[-0.202155, -0.209639, 0.415828, -0.431112, -0.215765, -0.213074, 0.414913, -0.432204, -0.258162, 0.041923, 0.066606, -0.144693, -0.159859, 0.151069, -0.374152, -0.157543, -0.140082, -0.357742, 0.155802, 0.154555, 0.154669, 0.151471, 0.15231, 0.145349, 0.123134, 0.065514, 0.104666, 0.107481, 0.116041, 0.117044, 0.116193, 0.106537, 0.10324, 0.109848, 0.107261, 0.114727]"
CC(C)(C(=O)c1c(N)oc2c1CCC2)c1ccccc1,"[-0.372231, 0.089546, -0.367919, 0.405675, -0.510715, -0.326626, 0.464654, -0.646972, -0.232181, 0.13731, -0.050902, -0.141245, -0.101707, -0.187159, 0.072367, -0.140485, -0.089261, -0.114078, -0.095261, -0.140078, 0.116476, 0.110378, 0.11987, 0.109688, 0.111403, 0.108995, 0.357006, 0.345739, 0.074669, 0.068566, 0.073595, 0.074879, 0.084548, 0.083563, 0.105022, 0.099595, 0.101567, 0.100476, 0.101236]"
N#CCn1cnc2sc3c(c2c1=O)C(C(=O)O)CCC3,"[-0.431702, 0.30145, -0.065076, -0.11717, 0.203919, -0.391509, 0.167628, 0.041958, 0.005374, 0.017354, -0.189633, 0.492436, -0.523263, -0.138896, 0.672009, -0.553566, -0.557148, -0.143451, -0.114733, -0.151918, 0.152787, 0.141506, 0.106617, 0.116934, 0.420877, 0.09132, 0.088503, 0.085545, 0.078652, 0.099069, 0.094129]"
CC(O)c1ccc(-c2ccc(CNc3nnnn3C)o2)cc1,"[-0.413687, 0.263581, -0.576127, 0.043854, -0.129998, -0.124716, 0.01276, 0.17487, -0.237215, -0.239388, 0.193764, -0.038849, -0.432485, 0.362508, -0.376759, -0.08213, -0.181695, 0.090854, -0.237753, -0.188698, -0.127631, -0.142722, 0.1142, 0.120338, 0.122631, 0.028179, 0.384508, 0.110727, 0.108328, 0.147968, 0.149958, 0.093499, 0.0899, 0.297821, 0.125958, 0.142528, 0.132578, 0.111171, 0.107369]"
O=C(Nc1ccc(C(=O)C)cc1)[C@@]12C=CC(=O)[C@@H](C(=C)C1)C2,"[-0.487969, 0.522971, -0.418659, 0.272298, -0.212372, -0.084218, -0.081754, 0.500522, -0.494919, -0.465849, -0.061383, -0.195441, 0.01407, -0.044076, -0.237009, 0.464417, -0.481393, -0.133805, 0.158926, -0.400148, -0.226249, -0.186463, 0.29908, 0.124242, 0.111133, 0.144434, 0.144693, 0.141581, 0.111218, 0.130274, 0.112102, 0.138489, 0.107318, 0.146585, 0.145285, 0.102891, 0.112452, 0.10355, 0.103173]"
Cc1ccc(-n2cnnc2S(C)(=O)=O)c(C)c1,"[-0.375854, 0.172315, -0.154552, -0.144521, 0.05653, -0.012304, 0.09889, -0.242904, -0.225193, 0.024728, 1.127595, -0.526769, -0.555068, -0.578448, 0.102614, -0.375598, -0.218679, 0.120918, 0.123526, 0.120208, 0.118616, 0.13806, 0.143249, 0.177697, 0.201686, 0.188669, 0.121258, 0.130357, 0.124412, 0.118562]"
CC1(C)OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2ccnnc2)O1,"[-0.477739, 0.541949, -0.450877, -0.350458, 0.040591, -0.075204, -0.148707, -0.116595, -0.120517, -0.09211, -0.306053, 0.694752, -0.535931, -0.568183, 0.14181, 0.043902, -0.141757, 0.063215, -0.20662, -0.19396, 0.022113, -0.373103, 0.119782, 0.136805, 0.136557, 0.130651, 0.131825, 0.132014, 0.050797, 0.084771, 0.077689, 0.087194, 0.081895, 0.088243, 0.092329, 0.091818, 0.081737, 0.128036, 0.124785, 0.419369, 0.069826, 0.120392, 0.106741, 0.116224]"
CCn1c(C)nnc1COc1ccc(Oc2nccs2)cc1,"[-0.357187, 0.030645, -0.092245, 0.315189, -0.415476, -0.339569, -0.318355, 0.206671, -0.005848, -0.240492, 0.258963, -0.216447, -0.159144, 0.205384, -0.209278, 0.331776, -0.427442, 0.050499, -0.24318, 0.004909, -0.164555, -0.185037, 0.120641, 0.114802, 0.114883, 0.085881, 0.085544, 0.156506, 0.137998, 0.13726, 0.106183, 0.084911, 0.128113, 0.143147, 0.116218, 0.162993, 0.138218, 0.136924]"
NC(=O)c1cc(OC2CC2)cnc1I,"[-0.69553, 0.613484, -0.561307, -0.080309, -0.162273, 0.229786, -0.236066, 0.155454, -0.257172, -0.273557, -0.032146, -0.292157, 0.148041, -0.104089, 0.344065, 0.35587, 0.152049, 0.073957, 0.12132, 0.132455, 0.127154, 0.129864, 0.111105]"
NC(CSCc1ccccc1)Cc1ccccc1,"[-0.714693, 0.228932, -0.193104, -0.133202, -0.184318, 0.10486, -0.149858, -0.084028, -0.098712, -0.08809, -0.148458, -0.249697, 0.118913, -0.146687, -0.080591, -0.112014, -0.092396, -0.158275, 0.284723, 0.279848, 0.046838, 0.091258, 0.094868, 0.105675, 0.122804, 0.104809, 0.095943, 0.097407, 0.098542, 0.103924, 0.090703, 0.079471, 0.099457, 0.093649, 0.097385, 0.095814, 0.098299]"
CC(C)(C)OC(=O)C(N)(CC(=O)O)c1cccs1,"[-0.438605, 0.453272, -0.435752, -0.425389, -0.325675, 0.530516, -0.50055, 0.18028, -0.68579, -0.346873, 0.721105, -0.566207, -0.559064, -0.038862, -0.144458, -0.112806, -0.194528, 0.067134, 0.128628, 0.11949, 0.128735, 0.128091, 0.122429, 0.128775, 0.122976, 0.126256, 0.123932, 0.297307, 0.301946, 0.135801, 0.138549, 0.418333, 0.127171, 0.122946, 0.150884]"
Cc1cccnc1[C@]1(O)[C@H]2CCC[C@@H]1CN(Cc1cccnc1)C2,"[-0.379947, 0.095374, -0.11086, -0.150105, 0.068424, -0.330081, 0.09342, 0.240939, -0.524957, -0.059816, -0.131738, -0.125009, -0.136191, -0.064528, -0.052368, -0.180153, -0.068128, 0.041758, -0.08418, -0.147188, 0.080864, -0.349225, 0.03445, -0.061593, 0.117034, 0.11644, 0.125248, 0.111206, 0.112898, 0.082324, 0.372755, 0.06894, 0.06581, 0.063952, 0.060999, 0.055863, 0.064688, 0.068628, 0.06201, 0.058418, 0.041538, 0.060009, 0.082956, 0.107306, 0.117463, 0.080278, 0.085403, 0.072347, 0.046326]"
CC(OC1C(N)C(O)OC(CO)C1O)C(=O)O,"[-0.394669, 0.103637, -0.288393, 0.085607, 0.04127, -0.706751, 0.383698, -0.585749, -0.376643, 0.084641, 0.063442, -0.554397, 0.126312, -0.540381, 0.633474, -0.537089, -0.546486, 0.132333, 0.134777, 0.122789, 0.084348, 0.051674, 0.0668, 0.283489, 0.287386, 0.04176, 0.390346, 0.049441, 0.060561, 0.075861, 0.377775, 0.048589, 0.377833, 0.422717]"
COS(=O)(=O)N(C)c1nc(N(C)C)nc(N(C)C)n1,"[-0.111423, -0.312804, 1.273683, -0.545323, -0.555536, -0.284397, -0.192322, 0.550441, -0.58885, 0.516547, -0.089346, -0.216378, -0.215622, -0.595446, 0.519845, -0.083642, -0.212085, -0.213823, -0.594105, 0.101954, 0.124277, 0.110533, 0.110832, 0.10881, 0.131793, 0.111069, 0.107077, 0.097395, 0.105938, 0.110213, 0.097077, 0.104678, 0.096151, 0.110426, 0.099492, 0.11648, 0.106393]"
CN(C)S(=O)(=O)N1C(C(=O)O)CC2CCCCC12,"[-0.214833, -0.224442, -0.223513, 1.176445, -0.584949, -0.583492, -0.346967, 0.010825, 0.637352, -0.533623, -0.552324, -0.187321, 0.00142, -0.150754, -0.124701, -0.12223, -0.178969, 0.113769, 0.097058, 0.119442, 0.116123, 0.118256, 0.111897, 0.095486, 0.09986, 0.422152, 0.104728, 0.089782, 0.063642, 0.0721, 0.075739, 0.066935, 0.069536, 0.069963, 0.069184, 0.08188, 0.081606, 0.062939]"
O=C1C(=C2C=C(O)NN2)C(=O)N(Cc2ccccc2)c2ccccc21,"[-0.549928, 0.394278, -0.363851, 0.304718, -0.417331, 0.465773, -0.465018, -0.307601, -0.20624, 0.483631, -0.561423, -0.17376, -0.06551, 0.08323, -0.152268, -0.091063, -0.114089, -0.090636, -0.139165, 0.176615, -0.195294, -0.062179, -0.138204, -0.080565, -0.122366, 0.192102, 0.435852, 0.324385, 0.301424, 0.110551, 0.084711, 0.104959, 0.099976, 0.102856, 0.103292, 0.107636, 0.102938, 0.105395, 0.104893, 0.107276]"
CCOC(=O)c1c(N)c(=O)n2c3c(cccc13)CC2,"[-0.36668, 0.117856, -0.259677, 0.576896, -0.552284, -0.25421, 0.196105, -0.573827, 0.409633, -0.556095, -0.101974, 0.069651, 0.037526, -0.166756, -0.114896, -0.163342, 0.028619, -0.17305, -0.005006, 0.117411, 0.116803, 0.117751, 0.066867, 0.063312, 0.339467, 0.333794, 0.111689, 0.103647, 0.103017, 0.100403, 0.100965, 0.087658, 0.088729]"
O[C@@H](/C(=C/CO)C)C[C@H]1C(=C)[C@H](O)C[C@@H]2[C@]1(C)CCCC2(C)C,"[-0.561361, 0.208645, 0.066913, -0.25008, 0.146362, -0.568982, -0.361722, -0.20088, -0.066013, 0.075519, -0.387434, 0.222323, -0.567124, -0.224796, -0.06711, 0.135318, -0.374326, -0.180924, -0.108949, -0.177461, 0.201575, -0.382252, -0.385613, 0.365831, 0.029007, 0.098867, 0.039526, 0.063661, 0.377392, 0.114479, 0.119535, 0.115944, 0.09062, 0.082141, 0.067835, 0.130586, 0.132436, 0.029235, 0.372649, 0.087772, 0.081127, 0.053406, 0.101537, 0.112647, 0.107436, 0.075324, 0.067282, 0.063807, 0.064588, 0.064248, 0.070766, 0.102798, 0.10659, 0.10502, 0.106609, 0.104295, 0.103374]"
CC(=O)c1nc(C)c(Cc2nc(C)cs2)s1,"[-0.454835, 0.506161, -0.471417, 0.037523, -0.351001, 0.219235, -0.383359, -0.048239, -0.193613, 0.200677, -0.413715, 0.2845, -0.390616, -0.302393, 0.027482, 0.064289, 0.146255, 0.154124, 0.14784, 0.138342, 0.129489, 0.125723, 0.13665, 0.131795, 0.130075, 0.12971, 0.129949, 0.169368]"
CC(CNC(=O)Nc1nnc(-c2ccsc2)s1)Cn1cccn1,"[-0.366524, 0.028971, 0.006091, -0.460528, 0.694158, -0.57737, -0.462657, 0.313939, -0.277551, -0.209358, 0.127351, 0.03607, -0.129455, -0.183837, 0.123825, -0.231732, -0.043171, -0.092245, 0.176453, -0.090422, -0.254507, -0.013153, -0.345656, 0.109895, 0.108051, 0.111136, 0.068921, 0.088067, 0.070402, 0.307725, 0.33134, 0.132112, 0.158626, 0.157513, 0.100738, 0.096344, 0.128041, 0.143741, 0.118657]"
CC(C)(C)C(=O)NC(c1ccccc1)c1nnc(N2CCCCC2)o1,"[-0.377338, 0.152897, -0.377882, -0.378201, 0.523369, -0.546434, -0.436149, 0.050441, 0.050936, -0.140745, -0.088302, -0.105844, -0.089399, -0.139733, 0.30236, -0.292203, -0.385732, 0.443955, -0.198437, -0.010782, -0.151969, -0.123966, -0.149301, -0.020112, -0.253159, 0.1104, 0.111166, 0.111288, 0.108091, 0.118983, 0.117709, 0.115941, 0.118659, 0.108654, 0.28871, 0.107586, 0.107303, 0.106759, 0.104576, 0.104755, 0.112969, 0.078496, 0.084077, 0.075776, 0.080242, 0.069908, 0.079259, 0.086351, 0.073808, 0.090757, 0.069504]"
Cc1cccnc1CN1CCC2(CC1)C(=O)Nc1ncc(C#N)cc12,"[-0.366269, 0.071231, -0.105735, -0.149754, 0.081806, -0.372621, 0.176085, -0.099369, -0.196196, -0.025973, -0.176907, 0.012808, -0.178023, -0.025281, 0.537113, -0.504492, -0.421346, 0.362059, -0.395221, 0.090587, -0.021825, 0.274433, -0.450646, -0.087404, -0.068329, 0.121931, 0.113148, 0.121908, 0.110238, 0.117573, 0.085508, 0.059123, 0.088853, 0.045136, 0.086103, 0.094694, 0.098624, 0.096976, 0.09966, 0.040752, 0.080466, 0.348855, 0.108269, 0.121453]"
O=C1CC(C(F)(F)F)N(C(=O)Cn2ccnc2)c2ccccc2N1,"[-0.572829, 0.595904, -0.309732, -0.026546, 0.732126, -0.235602, -0.230085, -0.257525, -0.223637, 0.49648, -0.493681, -0.157814, 0.02389, -0.142994, -0.045295, -0.412722, 0.097507, 0.063046, -0.146018, -0.107191, -0.072865, -0.18802, 0.168774, -0.400372, 0.152091, 0.149458, 0.120862, 0.122568, 0.125, 0.137073, 0.117426, 0.117121, 0.127652, 0.113901, 0.115176, 0.127476, 0.319398]"
COc1cc(CC(O)(C(=O)O)c2ccccc2)ccc1O,"[-0.124488, -0.195374, 0.152496, -0.270345, 0.107333, -0.22887, 0.189313, -0.536801, 0.597103, -0.535152, -0.536815, 0.012544, -0.134668, -0.088291, -0.100572, -0.08607, -0.124623, -0.151423, -0.248547, 0.212531, -0.487594, 0.103774, 0.085618, 0.093289, 0.111261, 0.109584, 0.104489, 0.380825, 0.429907, 0.111116, 0.104848, 0.102224, 0.105476, 0.108038, 0.109287, 0.122586, 0.395991]"
NCCC(n1cc(-c2ccccc2)cn1)C(F)(F)F,"[-0.687674, 0.08337, -0.19605, -0.096937, 0.145159, -0.124295, -0.046203, 0.077767, -0.14386, -0.093942, -0.111068, -0.095056, -0.138655, -0.043215, -0.318571, 0.72228, -0.242746, -0.235989, -0.241737, 0.282318, 0.285355, 0.036887, 0.065477, 0.094872, 0.105949, 0.127849, 0.136546, 0.107167, 0.103956, 0.103601, 0.105484, 0.105262, 0.126699]"
CC(=O)OC1CC(=O)N(Cc2ccccc2)C1c1cc(C)ccc1O,"[-0.498862, 0.69217, -0.554624, -0.323137, 0.183725, -0.332978, 0.517818, -0.574897, -0.188309, -0.046816, 0.078025, -0.141238, -0.082236, -0.105362, -0.085022, -0.149271, 0.039289, -0.072304, -0.169406, 0.138733, -0.368177, -0.131106, -0.250588, 0.28181, -0.501828, 0.164115, 0.156783, 0.152107, 0.06435, 0.146322, 0.135064, 0.086667, 0.095852, 0.105206, 0.095755, 0.098151, 0.098259, 0.101181, 0.080004, 0.10554, 0.11254, 0.10739, 0.112868, 0.105411, 0.121936, 0.399094]"
CC(C)N(Cc1nccn1C)c1nncc(-c2cc3ccccc3o2)n1,"[-0.38924, 0.217426, -0.388202, -0.194108, -0.095, 0.238918, -0.420274, -0.052861, -0.156429, 0.026833, -0.228677, 0.437214, -0.288714, -0.110232, -0.093441, 0.198756, 0.159193, -0.23712, 0.005708, -0.120293, -0.121354, -0.082133, -0.204978, 0.216713, -0.19744, -0.413617, 0.115757, 0.107083, 0.116806, 0.05327, 0.124231, 0.117156, 0.104163, 0.101892, 0.09731, 0.115256, 0.128671, 0.131813, 0.109087, 0.118058, 0.121088, 0.160392, 0.11474, 0.107391, 0.108046, 0.141142]"
COC(NC(=O)c1ccccc1)C(Cl)(Cl)Cl,"[-0.138829, -0.248696, 0.244149, -0.478627, 0.548799, -0.512393, -0.047035, -0.114454, -0.093588, -0.093491, -0.092806, -0.106714, 0.250293, -0.07676, -0.156676, -0.1041, 0.076938, 0.112648, 0.092772, 0.075676, 0.30965, 0.108761, 0.109941, 0.107207, 0.109194, 0.118141]"
O(c1cc(-c2cc(C3(C)N=C(N)C(C)=N3)ccc2)ccc1)C,"[-0.217172, 0.269124, -0.266371, 0.089156, 0.067153, -0.174637, 0.040939, 0.375021, -0.401166, -0.55122, 0.361708, -0.644148, 0.249186, -0.394054, -0.433352, -0.13487, -0.093427, -0.152017, -0.186609, -0.059065, -0.258035, -0.133513, 0.129239, 0.105223, 0.128783, 0.125041, 0.126972, 0.340163, 0.330829, 0.138757, 0.138075, 0.137987, 0.105184, 0.104207, 0.107553, 0.108777, 0.102646, 0.118696, 0.095557, 0.095542, 0.108135]"
n1nc(NN=C(C=C(C)C)C)ccc1-n1cccc1,"[-0.215902, -0.262525, 0.298712, -0.245669, -0.247416, 0.290907, -0.321681, 0.237077, -0.387788, -0.37839, -0.412021, -0.149663, -0.147506, 0.250089, 0.006081, -0.078392, -0.194182, -0.18975, -0.104839, 0.262778, 0.114925, 0.114407, 0.118864, 0.119984, 0.117282, 0.114374, 0.113214, 0.131959, 0.136361, 0.134944, 0.13674, 0.138779, 0.113216, 0.134195, 0.129519, 0.121314]"
CCc1csc2cc(CC(N)=O)c(Br)n12,"[-0.314146, -0.129417, 0.179912, -0.296606, 0.052314, 0.082341, -0.301018, 0.020934, -0.282401, 0.652145, -0.694988, -0.605213, 0.020278, -0.076891, -0.053582, 0.112583, 0.106517, 0.10595, 0.091032, 0.091772, 0.16782, 0.155778, 0.112529, 0.131875, 0.348947, 0.321535]"
ClCC[N+](Cc1c([N+]([O-])=O)c(C)ccc1)(CCCl)C,"[-0.120867, -0.069177, -0.083591, 0.185809, -0.125932, 0.061384, -0.061336, 0.572801, -0.348884, -0.378335, 0.164205, -0.383056, -0.140115, -0.030907, -0.159941, -0.078792, -0.073361, -0.135221, -0.274199, 0.116842, 0.148658, 0.106382, 0.116234, 0.135012, 0.107261, 0.138617, 0.138699, 0.131623, 0.130587, 0.125763, 0.096633, 0.117874, 0.132438, 0.149675, 0.119272, 0.158957, 0.153439, 0.155545]"
Cc1onc2c(C(=O)O)cnc(Br)c12,"[-0.428753, 0.347033, -0.045297, -0.25423, 0.193258, -0.167181, 0.659608, -0.540136, -0.552233, 0.133899, -0.359916, 0.299631, -0.080242, -0.213734, 0.15446, 0.154359, 0.161552, 0.423845, 0.114075]"
O=C(Nn1cnc2ccccc12)C1Cc2cc(F)ccc2O1,"[-0.487467, 0.488527, -0.357161, 0.040882, 0.132142, -0.425906, 0.152574, -0.150023, -0.113401, -0.09386, -0.17156, 0.061757, 0.089291, -0.204535, 0.031423, -0.263016, 0.273381, -0.172548, -0.221825, -0.181053, 0.194628, -0.257248, 0.310846, 0.129388, 0.125876, 0.107399, 0.105619, 0.115021, 0.082561, 0.111974, 0.112169, 0.150384, 0.142827, 0.140936]"
S(c1oc2c3c(cccc3)c(=O)c=2n(CC)n1)C,"[-0.031298, 0.298375, -0.197447, 0.184905, -0.003331, -0.082293, -0.076974, -0.104165, -0.080576, -0.120384, 0.396982, -0.419263, -0.13125, 0.033252, -0.005451, -0.352988, -0.357174, -0.344095, 0.119668, 0.109376, 0.110666, 0.11856, 0.078569, 0.079533, 0.121383, 0.104884, 0.109645, 0.143177, 0.138031, 0.159683]"
CC(C)Oc1nccc(Br)c1OC1CC1,"[-0.409824, 0.29901, -0.401638, -0.258868, 0.324132, -0.411094, 0.098195, -0.221506, 0.0526, -0.086986, 0.066695, -0.223121, 0.16246, -0.269959, -0.266756, 0.121165, 0.125457, 0.11582, 0.039987, 0.118928, 0.119764, 0.119718, 0.091517, 0.133552, 0.06716, 0.126057, 0.123059, 0.116394, 0.128082]"
Cc1cc(C(=O)N2CC(N(C)C)C2)c(C)n1C(C)c1ccccc1,"[-0.384178, 0.173845, -0.299863, -0.198057, 0.500425, -0.576805, -0.191953, -0.085652, 0.080351, -0.163038, -0.230299, -0.224318, -0.075661, 0.182831, -0.397169, -0.101671, 0.135027, -0.378657, 0.048928, -0.148548, -0.094816, -0.109996, -0.086836, -0.145468, 0.118576, 0.115227, 0.134829, 0.135029, 0.078833, 0.081704, 0.042512, 0.075529, 0.102747, 0.101773, 0.102109, 0.073657, 0.098794, 0.085998, 0.085582, 0.124766, 0.145227, 0.118389, 0.066714, 0.124903, 0.121507, 0.115838, 0.1084, 0.10506, 0.103964, 0.10247, 0.101442]"
NS(=O)(=O)N1CCn2cccc2C1c1ccccc1,"[-0.796102, 1.308642, -0.597254, -0.588487, -0.3404, -0.031729, -0.050264, 0.015143, -0.123524, -0.207592, -0.254275, 0.070497, 0.064443, 0.049463, -0.142704, -0.094257, -0.1133, -0.089978, -0.130439, 0.360965, 0.364872, 0.104188, 0.075777, 0.083876, 0.105819, 0.115143, 0.126451, 0.130648, 0.070878, 0.109212, 0.102965, 0.102281, 0.100962, 0.09808]"
CC(=O)C1(c2ccccc2)CCN(C(=O)C2CC(F)(F)CN2)CC1,"[-0.47278, 0.500993, -0.474235, -0.012066, 0.068816, -0.147406, -0.085773, -0.111282, -0.087104, -0.151332, -0.196932, -0.012741, -0.174853, 0.438219, -0.559334, 0.069143, -0.328661, 0.576655, -0.254538, -0.2538, -0.137683, -0.430461, -0.018342, -0.189588, 0.146584, 0.152808, 0.150024, 0.102652, 0.103192, 0.105401, 0.104973, 0.106565, 0.095981, 0.097111, 0.094152, 0.066374, 0.06327, 0.132549, 0.125907, 0.091545, 0.097352, 0.259085, 0.060518, 0.087072, 0.099126, 0.10285]"
FC(F)(F)/C(N)=C/C(=O)c1cc2c(cc1)cccc2,"[-0.226435, 0.719551, -0.242013, -0.241735, 0.168348, -0.556643, -0.403958, 0.452916, -0.501299, -0.025249, -0.140791, 0.065651, 0.071051, -0.136931, -0.121923, -0.147625, -0.091333, -0.099109, -0.13852, 0.340389, 0.341192, 0.1341, 0.113285, 0.114185, 0.112254, 0.111216, 0.108097, 0.107939, 0.11339]"
CCN(Cc1ccccn1)CN1C(=O)C(=O)c2cccc(F)c21,"[-0.351699, 0.028147, -0.196059, -0.100277, 0.250767, -0.183383, -0.036525, -0.16509, 0.093809, -0.423106, 0.064524, -0.201364, 0.416004, -0.445698, 0.344914, -0.406233, -0.120257, -0.056396, -0.099787, -0.163266, 0.209868, -0.143028, 0.057122, 0.107376, 0.111509, 0.107547, 0.055218, 0.05444, 0.071516, 0.100737, 0.108437, 0.11841, 0.123103, 0.084644, 0.081312, 0.093666, 0.125053, 0.126899, 0.157148]"
Cn1cnc2c1C(C(=O)NCc1ccccn1)N(S(C)(=O)=O)CC2,"[-0.222181, 0.03941, 0.066159, -0.466906, 0.132831, -0.015099, -0.013306, 0.497107, -0.537993, -0.406888, -0.033628, 0.231953, -0.187056, -0.032749, -0.158299, 0.094748, -0.38859, -0.328416, 1.21758, -0.530458, -0.578698, -0.593373, -0.005043, -0.184504, 0.099432, 0.128612, 0.116503, 0.114826, 0.073031, 0.300621, 0.087725, 0.098042, 0.130103, 0.112289, 0.118556, 0.086084, 0.192514, 0.187989, 0.194401, 0.088133, 0.065442, 0.097162, 0.111934]"
CCN1C(C(C)=O)=C(O)c2ccccc2S1(=O)=O,"[-0.354276, 0.036062, -0.239068, -0.023868, 0.528256, -0.477287, -0.451252, 0.101142, -0.491298, 0.034993, -0.131334, -0.062276, -0.10082, -0.072866, -0.148554, 1.127683, -0.568286, -0.566074, 0.106968, 0.1194, 0.120266, 0.092843, 0.094816, 0.152431, 0.169041, 0.14325, 0.388662, 0.113179, 0.114542, 0.117549, 0.126176]"
Cc1ccc(C(c2ccc(C)o2)c2cc3c(cc2N)OCO3)o1,"[-0.404674, 0.269042, -0.282906, -0.256902, 0.189782, -0.113764, 0.190406, -0.237419, -0.281322, 0.274384, -0.403607, -0.221427, -0.057912, -0.235073, 0.119745, 0.168371, -0.325712, 0.245237, -0.666464, -0.260738, 0.230981, -0.266345, -0.193018, 0.137159, 0.133094, 0.127519, 0.145368, 0.151779, 0.109155, 0.145459, 0.146528, 0.130024, 0.138505, 0.125884, 0.130276, 0.146803, 0.297519, 0.320403, 0.070021, 0.063839]"
Cc1c(N2CC(CN)CC2=O)c2ccccc2n1C,"[-0.374207, 0.127429, -0.031585, -0.163996, -0.057513, -0.005453, 0.031755, -0.685795, -0.30167, 0.53167, -0.580088, -0.06245, -0.124805, -0.134283, -0.111893, -0.194258, 0.104579, -0.027936, -0.210282, 0.136592, 0.129078, 0.123968, 0.070902, 0.074152, 0.060179, 0.063751, 0.061158, 0.275955, 0.28064, 0.118486, 0.120372, 0.097167, 0.101742, 0.101435, 0.113397, 0.106409, 0.124379, 0.11102]"
COc1cccc(OC)c1OCC(C)(C)C(N)=O,"[-0.130568, -0.184436, 0.176966, -0.269999, -0.061294, -0.271741, 0.174396, -0.181865, -0.134768, 0.020815, -0.237823, 0.023013, 0.078529, -0.369974, -0.370462, 0.588259, -0.703876, -0.589099, 0.0964, 0.107629, 0.096404, 0.115897, 0.107912, 0.117905, 0.108461, 0.097123, 0.097772, 0.062027, 0.061806, 0.121601, 0.105059, 0.114421, 0.104884, 0.122749, 0.116131, 0.339094, 0.350651]"
O=C1N(C(C(=O)c2ccc(C)cc2)C)C(=O)C(c2ccccc2)(C)N1,"[-0.573532, 0.649675, -0.29, 0.084544, 0.398758, -0.437902, -0.043229, -0.091531, -0.163008, 0.178604, -0.383987, -0.159461, -0.102383, -0.377647, 0.479243, -0.467302, 0.174814, 0.035033, -0.131524, -0.094896, -0.10272, -0.097496, -0.140434, -0.396659, -0.499202, 0.089821, 0.114471, 0.115639, 0.125462, 0.122544, 0.12141, 0.115397, 0.109262, 0.128883, 0.129275, 0.120277, 0.107084, 0.10736, 0.103161, 0.106386, 0.1035, 0.131908, 0.133121, 0.130921, 0.33636]"
Cn1c(C(N)CCO)cc2cccc(Br)c12,"[-0.216451, -0.018775, 0.110109, 0.161633, -0.702826, -0.204987, 0.126765, -0.559008, -0.313027, 0.045146, -0.144022, -0.107694, -0.168689, 0.032118, -0.127082, 0.050346, 0.107105, 0.117757, 0.108238, 0.026971, 0.285019, 0.284887, 0.094267, 0.088531, 0.038013, 0.034794, 0.369397, 0.143516, 0.112809, 0.106414, 0.118725]"
O=C1/C(=C(OC)\C=C\c2ccc(O)cc2)C(=O)C=C1C,"[-0.449897, 0.404355, -0.382231, 0.353338, -0.165927, -0.124854, -0.21093, -0.081837, 0.058519, -0.108251, -0.25699, 0.330641, -0.501798, -0.220893, -0.09973, 0.461311, -0.477163, -0.265926, 0.104145, -0.362138, 0.114183, 0.111936, 0.096951, 0.12719, 0.105676, 0.112791, 0.127678, 0.402754, 0.132052, 0.111276, 0.157088, 0.13564, 0.133291, 0.127749]"
Nc1oc2ccc(O)cc2c1-c1nc2c(s1)CCCC2,"[-0.647824, 0.441738, -0.238296, 0.155526, -0.168872, -0.272933, 0.314925, -0.507339, -0.258132, 0.029136, -0.264774, 0.211334, -0.391987, 0.156429, -0.054596, -0.084678, -0.139107, -0.120024, -0.120763, -0.172686, 0.341461, 0.363435, 0.133554, 0.124847, 0.395052, 0.129173, 0.08768, 0.082202, 0.074276, 0.074238, 0.072416, 0.072992, 0.093884, 0.087712]"
O=C(OCC)C1=C(NC2C(c3ccccc3)C2)OCC1=O,"[-0.586982, 0.617991, -0.270861, 0.118849, -0.365214, -0.465175, 0.453198, -0.353075, 0.112579, -0.096317, 0.090767, -0.14859, -0.094043, -0.109858, -0.095589, -0.151185, -0.283616, -0.226726, -0.070473, 0.438368, -0.503832, 0.062759, 0.063456, 0.116272, 0.116064, 0.114554, 0.312344, 0.084503, 0.106219, 0.099744, 0.103614, 0.102645, 0.101579, 0.108706, 0.13381, 0.131149, 0.115879, 0.116488]"
COc1c(O)ccc(COCc2ccccc2)cc1=O,"[-0.132563, -0.202818, -0.000632, 0.238703, -0.467474, -0.189475, -0.085865, 0.095466, 0.012142, -0.260034, 0.015392, 0.068908, -0.156783, -0.09506, -0.109476, -0.093665, -0.144553, -0.261049, 0.403682, -0.489717, 0.093696, 0.104365, 0.086893, 0.397821, 0.125323, 0.099982, 0.072662, 0.085627, 0.067216, 0.070267, 0.109599, 0.102737, 0.10095, 0.103043, 0.098268, 0.136418]"
CC(C)c1nn(C)cc1CN(C)C1Cc2ccccc2C1O,"[-0.353079, 0.091655, -0.357524, 0.107881, -0.3922, 0.215895, -0.253021, -0.153524, -0.091163, -0.035012, -0.197057, -0.227332, 0.043692, -0.223334, 0.075347, -0.153602, -0.097553, -0.117047, -0.123089, -0.005017, 0.167341, -0.566731, 0.101606, 0.106341, 0.100431, 0.050309, 0.108025, 0.102766, 0.103402, 0.119011, 0.127476, 0.118651, 0.130275, 0.077965, 0.048501, 0.098504, 0.099237, 0.07353, 0.057976, 0.099327, 0.098569, 0.10898, 0.101126, 0.103348, 0.108417, 0.032588, 0.368113]"
COc1cccc(OC)c1-c1cc(CO)c(C(F)(F)F)o1,"[-0.128463, -0.189287, 0.255996, -0.271958, -0.03812, -0.25412, 0.25367, -0.23344, -0.125603, -0.209904, 0.232287, -0.273775, 0.036465, 0.099517, -0.529795, -0.099272, 0.756989, -0.231956, -0.261349, -0.2534, -0.145277, 0.099354, 0.11103, 0.095983, 0.122909, 0.109753, 0.132331, 0.090919, 0.109311, 0.082215, 0.157313, 0.06043, 0.062139, 0.377107]"
CC(C)NC(=O)C1=C2CCCN2c2ccc(F)cc2S1(=O)=O,"[-0.39181, 0.266342, -0.392782, -0.443444, 0.561736, -0.570813, -0.424784, 0.260918, -0.183789, -0.131595, -0.019672, -0.082149, 0.156781, -0.146982, -0.187701, 0.296431, -0.158515, -0.196837, -0.14257, 1.084195, -0.590191, -0.602692, 0.110736, 0.112932, 0.111214, 0.053868, 0.114306, 0.116213, 0.114353, 0.294737, 0.118187, 0.120945, 0.088848, 0.091615, 0.082278, 0.080103, 0.121883, 0.151537, 0.156168]"
Cc1cc2c(c(C)c1Cl)C(=O)C(CO)(CO)CCO2,"[-0.37044, 0.137374, -0.271844, 0.248897, -0.193556, 0.121241, -0.376372, 0.003897, -0.109587, 0.436079, -0.448008, -0.035191, 0.072038, -0.536818, 0.09468, -0.532827, -0.221625, 0.073422, -0.284849, 0.12343, 0.125971, 0.121961, 0.14214, 0.120761, 0.125074, 0.127976, 0.055407, 0.055841, 0.378133, 0.072547, 0.054188, 0.362805, 0.083995, 0.112556, 0.071151, 0.059551]"
CCn1c(C)c2c(C)nnc(SCC(=O)O)c2c1C,"[-0.357702, 0.018, -0.032361, 0.140065, -0.391122, -0.144377, 0.267966, -0.396154, -0.292248, -0.258631, 0.157377, -0.042844, -0.306014, 0.719489, -0.563106, -0.5453, -0.131436, 0.142047, -0.386109, 0.118692, 0.115733, 0.120358, 0.087674, 0.089068, 0.123444, 0.135899, 0.124253, 0.126935, 0.127863, 0.126765, 0.154355, 0.14326, 0.423865, 0.130209, 0.126644, 0.127441]"
COC(=O)N(Cc1ccccc1)C1CC(C(C)(C)C)OC1=O,"[-0.120907, -0.266398, 0.651185, -0.599527, -0.2338, -0.060358, 0.074176, -0.14156, -0.089759, -0.109038, -0.088272, -0.141253, 0.016476, -0.253988, 0.16579, 0.206665, -0.383297, -0.37904, -0.387967, -0.293012, 0.556347, -0.518746, 0.112442, 0.105377, 0.103178, 0.087999, 0.103091, 0.109851, 0.104433, 0.104459, 0.103093, 0.102747, 0.120693, 0.092379, 0.114923, 0.05207, 0.109646, 0.117524, 0.092087, 0.108424, 0.107326, 0.114811, 0.105422, 0.113326, 0.110983]"
O=C(O)C(=O)/C=C(\O)c1ccsc1Cc1ccccc1,"[-0.50015, 0.570464, -0.521192, 0.364781, -0.454785, -0.407914, 0.386773, -0.441412, -0.096183, -0.136251, -0.187129, 0.077704, 0.016182, -0.194416, 0.095755, -0.15529, -0.087995, -0.110064, -0.081041, -0.163574, 0.421852, 0.160243, 0.380771, 0.136611, 0.157269, 0.115117, 0.115197, 0.102626, 0.104842, 0.105636, 0.106073, 0.1195]"
CCCOc1nc2ccc(Cl)cn2c(=O)c1OC,"[-0.325801, -0.110838, 0.062507, -0.219403, 0.349661, -0.524967, 0.356866, -0.163409, -0.089343, 0.093604, -0.103075, -0.03015, -0.079734, 0.410616, -0.522678, -0.102267, -0.192166, -0.136995, 0.100464, 0.10335, 0.099802, 0.079966, 0.077017, 0.067717, 0.07625, 0.148973, 0.138178, 0.142534, 0.099528, 0.088111, 0.105685]"
O=c1cc(CO)n(Cc2ccccc2)cc1OCc1ccccc1,"[-0.551691, 0.3716, -0.363304, 0.157348, 0.057489, -0.51209, -0.019111, -0.072669, 0.068548, -0.139334, -0.087808, -0.103812, -0.089478, -0.152033, -0.156051, 0.081542, -0.190908, 0.024266, 0.071943, -0.13518, -0.094103, -0.110667, -0.093775, -0.162022, 0.139176, 0.057665, 0.091497, 0.374254, 0.110217, 0.097244, 0.101753, 0.108408, 0.106621, 0.106984, 0.110444, 0.11681, 0.074182, 0.072785, 0.112562, 0.106378, 0.10368, 0.102679, 0.107962]"
O=C(O)C1CCN(Cc2cnnn2-c2ccccc2F)CC1,"[-0.558231, 0.672208, -0.563473, -0.112355, -0.157858, -0.026611, -0.18893, -0.085405, 0.096794, -0.125064, -0.21708, -0.153617, 0.064395, 0.020083, -0.129249, -0.104136, -0.057143, -0.218106, 0.232439, -0.133268, -0.032089, -0.169673, 0.419501, 0.096296, 0.088571, 0.090249, 0.071147, 0.049177, 0.061863, 0.098896, 0.149272, 0.136307, 0.116939, 0.116555, 0.149676, 0.049002, 0.076797, 0.089015, 0.087106]"
O=c1n(CCC)c(=O)c2nn(C3CCCC3)nc2n1CCC,"[-0.552033, 0.571726, -0.236555, -0.015433, -0.101291, -0.319944, 0.490773, -0.506616, -0.092399, -0.246836, 0.260852, 0.105225, -0.177838, -0.109669, -0.113217, -0.178357, -0.383459, 0.233502, -0.179075, -0.009321, -0.105489, -0.322585, 0.090443, 0.0867, 0.076282, 0.076835, 0.102504, 0.101838, 0.102053, 0.082281, 0.08767, 0.085602, 0.071197, 0.066367, 0.066088, 0.073415, 0.087147, 0.088983, 0.083452, 0.092766, 0.074002, 0.080533, 0.102749, 0.104972, 0.104159]"
S1/C(=C\c2ccc(OC)cc2)C(=O)N(CC(=O)C(F)(F)F)C1=O,"[-0.041957, -0.112677, -0.063642, 0.054597, -0.099418, -0.237627, 0.267347, -0.209106, -0.134114, -0.207456, -0.106436, 0.496866, -0.480266, -0.198419, -0.123204, 0.299641, -0.33187, 0.66597, -0.224702, -0.226162, -0.222787, 0.457789, -0.444339, 0.13262, 0.114691, 0.12524, 0.098549, 0.098962, 0.111884, 0.133754, 0.110707, 0.148599, 0.146966]"
O=C(OC)C1C(=O)C=C(N2CCOCC2)CC1(C)C,"[-0.517254, 0.615771, -0.267648, -0.128935, -0.29617, 0.485953, -0.519633, -0.438101, 0.256575, -0.117925, -0.070299, 0.044361, -0.304875, 0.041242, -0.07243, -0.25698, 0.246016, -0.395252, -0.393512, 0.106758, 0.098159, 0.110993, 0.121752, 0.129519, 0.081985, 0.095975, 0.054003, 0.082256, 0.078902, 0.056329, 0.099399, 0.079239, 0.101777, 0.112488, 0.116034, 0.111615, 0.116678, 0.120244, 0.10544, 0.109553]"
Clc1ncc(CN2/C(=C(\Cl)[N+]([O-])=O)NCC2)cc1,"[-0.140773, 0.292033, -0.362827, 0.058742, 0.021489, -0.065868, -0.14206, 0.292262, -0.129827, -0.058036, 0.572901, -0.436206, -0.467607, -0.353542, 0.016735, -0.038998, -0.073395, -0.190284, 0.098291, 0.106825, 0.091181, 0.317779, 0.082523, 0.081421, 0.084501, 0.08743, 0.114338, 0.140971]"
CN(CO)C(=O)C1CCC(NC(=O)OC(C)(C)C)CC1,"[-0.21666, -0.207765, 0.203203, -0.573742, 0.489491, -0.554982, -0.096827, -0.134754, -0.190745, 0.179294, -0.518205, 0.726651, -0.620977, -0.354876, 0.452074, -0.438393, -0.436803, -0.42153, -0.176747, -0.13628, 0.108232, 0.099852, 0.110908, 0.081303, 0.048048, 0.38299, 0.075354, 0.080561, 0.080418, 0.079662, 0.083919, 0.05465, 0.310125, 0.123851, 0.126786, 0.120285, 0.125547, 0.120694, 0.125312, 0.119887, 0.120375, 0.121579, 0.08444, 0.081017, 0.084898, 0.07788]"
CC1C2CC(CC2OC(=O)C(CO)c2ccccc2)N1C,"[-0.390024, 0.144195, -0.09699, -0.236065, 0.113856, -0.252344, 0.192373, -0.306371, 0.601896, -0.538235, -0.206159, 0.099073, -0.535016, 0.086204, -0.148475, -0.089486, -0.104741, -0.088314, -0.153117, -0.230316, -0.229481, 0.112271, 0.11017, 0.11192, 0.042157, 0.089454, 0.09302, 0.09688, 0.065207, 0.094009, 0.104115, 0.053792, 0.109162, 0.077309, 0.050258, 0.360033, 0.103448, 0.106931, 0.104625, 0.104236, 0.112269, 0.100516, 0.068433, 0.097321]"
O(c1ccc(CNc2ncnc3c2[nH]nc3C(C)C)cc1)C,"[-0.215311, 0.260773, -0.218376, -0.11818, 0.033623, -0.005809, -0.375805, 0.353927, -0.466509, 0.245352, -0.423314, 0.097212, -0.029651, -0.145615, -0.265934, 0.090223, 0.092594, -0.356565, -0.357813, -0.115221, -0.245677, -0.130268, 0.132549, 0.110524, 0.070534, 0.076963, 0.288106, 0.076047, 0.309017, 0.06245, 0.103839, 0.106226, 0.106231, 0.106078, 0.105311, 0.106514, 0.112828, 0.121359, 0.109959, 0.095549, 0.096258]"
N[C@@H](COP(=O)(O)O)[C@@H](O)c1ccc([N+](=O)[O-])cc1,"[-0.639977, 0.102149, 0.052831, -0.464756, 1.545667, -0.864502, -0.71024, -0.718331, 0.148046, -0.560056, 0.051635, -0.113543, -0.103793, 0.046501, 0.593236, -0.414699, -0.41534, -0.102259, -0.12672, 0.313836, 0.314677, 0.080282, 0.093836, 0.081054, 0.359481, 0.471656, 0.058411, 0.395395, 0.122898, 0.135663, 0.135564, 0.131397]"
O=C1OC(C)(C)c2c(ccc(-c3oc(C#N)nc3)c2)N1,"[-0.598216, 0.736347, -0.338826, 0.382301, -0.423943, -0.43553, -0.094355, 0.231084, -0.192636, -0.091961, -0.009208, 0.19042, -0.184194, 0.317377, 0.219473, -0.359547, -0.349527, -0.083004, -0.120426, -0.470331, 0.128438, 0.140035, 0.129605, 0.130849, 0.134728, 0.137399, 0.134752, 0.12253, 0.149395, 0.115361, 0.351609]"
s1nnc(C(=O)ON=C(N)c2ccc(C(F)(F)F)cc2)c1,"[0.21921, -0.158935, -0.104078, 0.021648, 0.555306, -0.469645, -0.166802, -0.352407, 0.387255, -0.634094, 0.012525, -0.097333, -0.077176, -0.125592, 0.764184, -0.256561, -0.255168, -0.247076, -0.082342, -0.103244, -0.188368, 0.30859, 0.346113, 0.125541, 0.125608, 0.125115, 0.123818, 0.203907]"
COc1cc(C=Cc2cc[nH]c(=O)c2)cc(OC)c1OC,"[-0.130495, -0.183888, 0.180506, -0.315679, 0.128232, -0.10277, -0.143928, 0.182405, -0.272679, 0.094154, -0.325625, 0.552155, -0.630493, -0.335807, -0.288253, 0.18167, -0.191088, -0.1287, 0.012232, -0.205078, -0.138149, 0.099654, 0.09991, 0.110017, 0.119898, 0.110267, 0.116283, 0.122654, 0.10905, 0.328986, 0.147399, 0.128301, 0.093628, 0.099843, 0.094911, 0.084332, 0.092165, 0.10398]"
CC(C1=C(CN(C)C(C)C)Cc2ccccc21)c1ccccn1,"[-0.34679, -0.010183, -0.058363, 0.048087, -0.066026, -0.179869, -0.231207, 0.201626, -0.382453, -0.374943, -0.231257, 0.072082, -0.154921, -0.120849, -0.112475, -0.15091, 0.018685, 0.241488, -0.186426, -0.034023, -0.167595, 0.093191, -0.388756, 0.113651, 0.105186, 0.115, 0.065077, 0.056207, 0.086518, 0.096664, 0.096601, 0.074054, 0.014833, 0.111415, 0.102963, 0.111976, 0.100281, 0.113129, 0.10891, 0.116892, 0.106824, 0.108632, 0.09917, 0.100206, 0.098005, 0.110052, 0.108715, 0.11634, 0.084588]"
CCn1c(C(=O)O)cnc1Cn1cnc2ccccc12,"[-0.354831, 0.013634, 0.00012, -0.117295, 0.614036, -0.521927, -0.533118, -0.017754, -0.426918, 0.255111, -0.097567, -0.048245, 0.13928, -0.448195, 0.149672, -0.152522, -0.118538, -0.098309, -0.182027, 0.070758, 0.12483, 0.120881, 0.108418, 0.065205, 0.105897, 0.414481, 0.123933, 0.126218, 0.113493, 0.120615, 0.12451, 0.106291, 0.107171, 0.112693]"
CCOC(=O)c1nn(-c2ccccc2)cc1CN1CCOCC1CC,"[-0.362515, 0.12184, -0.279939, 0.563454, -0.526507, -0.03541, -0.286597, 0.159088, 0.144726, -0.161054, -0.075338, -0.110603, -0.07866, -0.177349, -0.130694, 0.002923, -0.053622, -0.231567, -0.07253, 0.044305, -0.289823, 0.012157, 0.066489, -0.135041, -0.323117, 0.114523, 0.114843, 0.115819, 0.064823, 0.065665, 0.121172, 0.112682, 0.108171, 0.111187, 0.123976, 0.133849, 0.067333, 0.089272, 0.076389, 0.058493, 0.045627, 0.070639, 0.073684, 0.046573, 0.05232, 0.072988, 0.077259, 0.097423, 0.102063, 0.09861]"
O=C(Cc1nnc(O)c2cc(-c3ccc(F)cc3)nn12)NCC1CC1,"[-0.570023, 0.58471, -0.351859, 0.2924, -0.250678, -0.334713, 0.39008, -0.460178, 0.02791, -0.280774, 0.173562, 0.012623, -0.077903, -0.225793, 0.304604, -0.161697, -0.224874, -0.086514, -0.309806, 0.119605, -0.423306, 0.024896, -0.033627, -0.246187, -0.238176, 0.157875, 0.138015, 0.41705, 0.161804, 0.114975, 0.146715, 0.14171, 0.114757, 0.278739, 0.083159, 0.068024, 0.07955, 0.108025, 0.111752, 0.107304, 0.116263]"
O=C(OC1C(C)=CC(C)(C)C(C=O)=C1)/C(=C\C)COC(=O)C,"[-0.525717, 0.577087, -0.280692, 0.173855, 0.075529, -0.373951, -0.216467, 0.210379, -0.389007, -0.382095, -0.060967, 0.329035, -0.432397, -0.12746, -0.150589, 0.036626, -0.344906, 0.052189, -0.310091, 0.684411, -0.547503, -0.501188, 0.074714, 0.1213, 0.123552, 0.116086, 0.110121, 0.108605, 0.120609, 0.11577, 0.117259, 0.108341, 0.114078, 0.043856, 0.124984, 0.101345, 0.131287, 0.12096, 0.110646, 0.080991, 0.085701, 0.161444, 0.161224, 0.151049]"
CC(=O)c1c(O)cccc1I,"[-0.478302, 0.547768, -0.467991, -0.187284, 0.317897, -0.49039, -0.248721, -0.043623, -0.165704, 0.057506, -0.077474, 0.146491, 0.158511, 0.149347, 0.416975, 0.131368, 0.113848, 0.119778]"
O=C1Oc2c(c3c(cc2)cccc3)C(=O)C1=NNc1ccc(OC)cc1,"[-0.521357, 0.546821, -0.245176, 0.264005, -0.201762, 0.082559, 0.04336, -0.085863, -0.20353, -0.139649, -0.101052, -0.083301, -0.148447, 0.389267, -0.469331, -0.170073, -0.037406, -0.103013, 0.14524, -0.140484, -0.189072, 0.262528, -0.206604, -0.135014, -0.228641, -0.143235, 0.11937, 0.143375, 0.109069, 0.103884, 0.107558, 0.120285, 0.284458, 0.124714, 0.140374, 0.098842, 0.099069, 0.112773, 0.127226, 0.128236]"
C=CCOC[C@@H]1c2c(ncn2C)CCN1C(=O)c1cnoc1C,"[-0.344126, -0.057418, 0.062126, -0.277545, -0.000346, 0.054545, -0.037802, 0.116825, -0.465016, 0.060444, 0.045833, -0.229191, -0.189807, -0.025499, -0.218623, 0.523977, -0.539188, -0.235887, 0.014528, -0.226241, -0.078043, 0.305337, -0.415545, 0.136081, 0.140083, 0.103559, 0.064573, 0.062072, 0.076862, 0.066649, 0.083359, 0.111776, 0.12214, 0.110429, 0.114113, 0.089633, 0.109438, 0.081597, 0.081783, 0.147011, 0.147342, 0.152162, 0.155997]"
CCC(CC)(CO)CNC(=O)NCC1CN2CCCCC2CO1,"[-0.316895, -0.13226, 0.070436, -0.120245, -0.326798, 0.072508, -0.525561, -0.023236, -0.463111, 0.671174, -0.641398, -0.459742, -0.029092, 0.152474, -0.10376, -0.225876, -0.023749, -0.144521, -0.111392, -0.179873, 0.083881, 0.017395, -0.294013, 0.100069, 0.098443, 0.088406, 0.062102, 0.071052, 0.064708, 0.076348, 0.097313, 0.102268, 0.101515, 0.03662, 0.048256, 0.367045, 0.069163, 0.071518, 0.298656, 0.272752, 0.091117, 0.063423, 0.028173, 0.067634, 0.092096, 0.04032, 0.055324, 0.077023, 0.068561, 0.068188, 0.066442, 0.0724, 0.07516, 0.030904, 0.059907, 0.070748]"
C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc12,"[-0.364984, 0.047075, -0.009918, 0.074841, -0.274601, 0.669517, -0.601649, -0.523394, 0.408563, -0.509872, -0.155453, -0.155416, 0.153988, -0.134495, 0.238321, -0.088806, -0.066312, -0.013517, -0.431795, -0.000983, -0.053869, -0.454236, 0.290501, 0.155836, 0.1596, 0.111729, 0.116597, 0.421014, 0.152035, 0.079694, 0.072088, 0.070883, 0.086145, 0.241327, 0.056432, 0.068515, 0.070735, 0.093863]"
O=C1C(c2nc3c(n2C)cccc3)=C(N)N(c2ccccc2)C1,"[-0.513018, 0.425698, -0.366482, 0.327598, -0.503772, 0.147976, 0.075672, -0.051081, -0.20283, -0.188158, -0.116115, -0.124102, -0.175631, 0.428433, -0.603207, -0.200686, 0.182917, -0.188932, -0.07263, -0.116686, -0.08027, -0.177328, -0.152994, 0.110067, 0.116157, 0.118106, 0.111808, 0.103131, 0.101061, 0.118453, 0.345366, 0.324638, 0.12031, 0.105977, 0.108446, 0.108983, 0.122483, 0.113417, 0.117227]"
CCN(CC)CCSC(=N[O-])c1nsnc1C,"[-0.349373, 0.026512, -0.193709, 0.013875, -0.353403, -0.031264, -0.151531, -0.223537, -0.036379, -0.124983, -0.498126, 0.164053, -0.369998, 0.198667, -0.423148, 0.270105, -0.386272, 0.096434, 0.101492, 0.100158, 0.030304, 0.054003, 0.029633, 0.063269, 0.099103, 0.105927, 0.097848, 0.068628, 0.036114, 0.092954, 0.093522, 0.123189, 0.144345, 0.131589]"
CC(C)c1cccc2c1C(=O)CN(Cc1ccccc1)C2,"[-0.352795, 0.074398, -0.365182, 0.098883, -0.162783, -0.056605, -0.161845, 0.085105, -0.149872, 0.437193, -0.468392, -0.168049, -0.191298, -0.073739, 0.083465, -0.150958, -0.094784, -0.110828, -0.094784, -0.13623, -0.085979, 0.098726, 0.107227, 0.105928, 0.06501, 0.101173, 0.108955, 0.102431, 0.108863, 0.102422, 0.109677, 0.112724, 0.103086, 0.08346, 0.05334, 0.103835, 0.100937, 0.102117, 0.101205, 0.102945, 0.087476, 0.08354]"
CNC(=S)N=Nc1c(O)[nH]c2ccc(C(C)C)cc12,"[-0.161746, -0.25968, 0.385438, -0.631854, -0.254364, -0.129124, -0.073411, 0.443019, -0.466324, -0.377476, 0.164331, -0.187526, -0.145968, 0.063625, 0.091675, -0.362165, -0.363172, -0.184207, -0.037582, 0.120642, 0.102731, 0.106608, 0.310403, 0.451109, 0.372347, 0.135186, 0.107215, 0.056079, 0.102434, 0.105235, 0.105851, 0.105719, 0.102323, 0.105776, 0.096854]"
CCN(CCNS(=O)(=O)OC)c1ccc(N)c(C)c1,"[-0.358215, 0.024964, -0.222213, -0.04357, 0.016029, -0.53583, 1.294504, -0.578049, -0.586213, -0.343949, -0.101924, 0.151681, -0.185356, -0.210061, 0.209191, -0.670385, 0.053067, -0.354308, -0.248295, 0.104735, 0.112157, 0.105262, 0.065772, 0.062408, 0.062692, 0.082321, 0.081227, 0.064471, 0.331827, 0.098772, 0.119121, 0.098015, 0.113018, 0.115305, 0.306062, 0.312541, 0.120841, 0.108756, 0.112839, 0.11079]"
O=c1oc2ccccc2c2c1nnn2CCN1CCCC1,"[-0.496441, 0.572025, -0.262757, 0.257932, -0.202793, -0.057329, -0.11337, -0.10088, -0.068824, 0.08389, -0.088454, -0.194496, -0.105612, 0.11157, -0.06843, -0.06119, -0.204914, -0.023316, -0.133296, -0.129414, -0.01862, 0.144705, 0.114871, 0.112834, 0.105745, 0.097805, 0.09719, 0.081519, 0.059682, 0.056452, 0.049652, 0.074826, 0.070842, 0.072486, 0.07132, 0.046393, 0.048396]"
COc1ccc(-n2cnc(=O)c(C#N)c2SC)cc1,"[-0.132968, -0.205299, 0.270596, -0.18837, -0.136514, 0.10739, -0.089211, 0.242515, -0.444478, 0.552544, -0.521348, -0.197446, 0.296336, -0.437602, 0.162472, 0.022367, -0.354584, -0.13244, -0.221626, 0.098892, 0.100452, 0.115996, 0.138703, 0.130581, 0.119237, 0.151111, 0.163663, 0.124991, 0.13476, 0.129279]"
CC(C)(C)OC(=O)N1CCC2(C=Nc3ccccc32)CC1,"[-0.422099, 0.455894, -0.436182, -0.437448, -0.362781, 0.661931, -0.599311, -0.236815, -0.012199, -0.189548, 0.08228, 0.084778, -0.378923, 0.165914, -0.161509, -0.09976, -0.106549, -0.134063, -0.022854, -0.186561, -0.00737, 0.120422, 0.120408, 0.12027, 0.122101, 0.125257, 0.127636, 0.120243, 0.127949, 0.123295, 0.062143, 0.092096, 0.091247, 0.100995, 0.106629, 0.122131, 0.105927, 0.104989, 0.106764, 0.092349, 0.104095, 0.08084, 0.06539]"
CCCn1nccc1-c1ccc2c(c1)CN1CCC(O)C1=N2,"[-0.32, -0.101066, -0.054096, 0.125575, -0.349746, -0.017209, -0.2961, 0.082133, 0.039514, -0.129144, -0.162658, 0.198406, 0.005537, -0.181547, -0.027646, -0.14163, -0.01325, -0.202486, 0.191143, -0.552192, 0.288986, -0.526031, 0.101498, 0.099774, 0.10397, 0.080573, 0.069653, 0.09943, 0.074184, 0.116108, 0.144925, 0.112879, 0.119241, 0.11349, 0.075744, 0.071492, 0.070177, 0.068852, 0.092867, 0.111361, 0.047082, 0.370209]"
C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@H]2C(=O)C=C(C)[C@]2(O)C1,"[-0.269662, -0.034963, 0.638933, -0.555607, -0.545949, 0.01839, -0.146954, -0.157045, 0.089909, -0.369609, -0.208396, 0.475604, -0.485838, -0.325507, 0.152304, -0.370275, 0.27487, -0.529425, -0.264155, 0.1464, 0.145241, 0.419932, 0.060021, 0.073906, 0.072031, 0.071241, 0.065405, 0.052861, 0.106577, 0.099772, 0.099689, 0.09943, 0.147212, 0.134776, 0.129357, 0.128543, 0.372379, 0.085947, 0.102656]"
COC(=O)C1(N2CCNCC2)CCCCCCC1,"[-0.12818, -0.23819, 0.542272, -0.51489, 0.083082, -0.24806, -0.038371, -0.010232, -0.44757, 0.007322, -0.057451, -0.183489, -0.115764, -0.127971, -0.122003, -0.110538, -0.103476, -0.203988, 0.103596, 0.1108, 0.102502, 0.059986, 0.051045, 0.076751, 0.061624, 0.240801, 0.051319, 0.048883, 0.059417, 0.084693, 0.084588, 0.080933, 0.057703, 0.0672, 0.063118, 0.064999, 0.060628, 0.061712, 0.059261, 0.068663, 0.066107, 0.06876, 0.079214, 0.083191]"
CCC(O)(CCN)c1ccc(Br)cc1,"[-0.320244, -0.17023, 0.309041, -0.588149, -0.281564, 0.0835, -0.696687, 0.026284, -0.100357, -0.147753, 0.11057, -0.151925, -0.145227, -0.114995, 0.101007, 0.106593, 0.099967, 0.08575, 0.076517, 0.374331, 0.088803, 0.093389, 0.051028, 0.061326, 0.284231, 0.286863, 0.120698, 0.123228, 0.123212, 0.110796]"
NC(=O)c1cccc2c1C(=O)N(C1CCCCC1)C2,"[-0.677929, 0.584483, -0.607911, -0.033393, -0.100816, -0.077895, -0.128676, 0.072393, -0.106142, 0.462704, -0.53517, -0.193388, 0.13428, -0.183073, -0.118069, -0.127747, -0.11991, -0.185444, -0.078393, 0.342475, 0.321723, 0.119372, 0.11278, 0.120311, 0.061219, 0.077227, 0.083633, 0.070359, 0.07014, 0.067301, 0.068206, 0.071099, 0.071846, 0.084458, 0.077366, 0.099945, 0.100635]"
CC(CO)(CO)C(=O)NCC1(c2ccc(F)cc2)CCOCC1,"[-0.366253, 0.006181, 0.07801, -0.554532, 0.080885, -0.53127, 0.520222, -0.589681, -0.403952, -0.03593, 0.099616, 0.033766, -0.108332, -0.235606, 0.297894, -0.170903, -0.234463, -0.099723, -0.223713, 0.073163, -0.296783, 0.072911, -0.22444, 0.122336, 0.106217, 0.119006, 0.042481, 0.060232, 0.385626, 0.065178, 0.062739, 0.367545, 0.282604, 0.072484, 0.05288, 0.105234, 0.140263, 0.140149, 0.11279, 0.08324, 0.096762, 0.061574, 0.043364, 0.043666, 0.066856, 0.087451, 0.092258]"
Cc1coc([C@H](Oc2c(F)cccc2F)[C@@H]2CNCCO2)n1,"[-0.377027, 0.216193, -0.102059, -0.166559, 0.334743, 0.048626, -0.194527, 0.021502, 0.220291, -0.131312, -0.242915, -0.064762, -0.237263, 0.200574, -0.129166, 0.121086, -0.066004, -0.422314, -0.034616, 0.032227, -0.28933, -0.481333, 0.127635, 0.131035, 0.127022, 0.137534, 0.092598, 0.143918, 0.115114, 0.142867, 0.046627, 0.083261, 0.085021, 0.238009, 0.075869, 0.075059, 0.048029, 0.074348]"
COCC(=O)N1c2ncnn2C(c2ccccc2)CC1c1ccccc1,"[-0.13462, -0.221569, -0.081083, 0.521855, -0.478277, -0.252271, 0.366102, -0.475826, 0.148082, -0.329883, 0.013668, 0.086619, 0.052133, -0.127835, -0.092153, -0.098315, -0.093112, -0.14513, -0.238606, 0.096769, 0.034805, -0.138818, -0.081826, -0.100963, -0.086759, -0.147981, 0.082282, 0.105773, 0.08097, 0.081223, 0.087946, 0.121537, 0.072674, 0.108833, 0.108002, 0.104878, 0.105605, 0.108063, 0.104155, 0.12631, 0.064691, 0.114464, 0.107047, 0.103953, 0.106822, 0.109764]"
C#CCC(OC(=O)c1cc(C)[nH]c(=O)c1)c1ccccn1,"[-0.395127, 0.052528, -0.166451, 0.148296, -0.298672, 0.586645, -0.506387, 0.036737, -0.305894, 0.336621, -0.420591, -0.371515, 0.557755, -0.608289, -0.278834, 0.192134, -0.168698, -0.036684, -0.149645, 0.098429, -0.368068, 0.250303, 0.117943, 0.125169, 0.079538, 0.132683, 0.144321, 0.139892, 0.141604, 0.334792, 0.154646, 0.119932, 0.114913, 0.119914, 0.090059]"
CC(=C/C(=O)O)/C=C/[C@]1(O)[C@H](C)CCCC1(C)C,"[-0.38699, 0.281007, -0.408711, 0.686095, -0.543449, -0.554501, -0.141435, -0.148995, 0.262502, -0.564866, -0.006516, -0.356588, -0.152027, -0.120807, -0.171492, 0.162223, -0.379431, -0.376725, 0.125058, 0.138208, 0.134327, 0.132235, 0.406384, 0.116293, 0.09758, 0.364295, 0.061374, 0.101161, 0.103861, 0.104328, 0.066378, 0.070434, 0.060625, 0.068943, 0.075665, 0.070117, 0.104913, 0.108312, 0.091261, 0.100965, 0.103653, 0.114338]"
OC1(c2ccccc2)CCn2nnc3cccc1c23,"[-0.568997, 0.286731, 0.001471, -0.135174, -0.090451, -0.103608, -0.087673, -0.13182, -0.246013, -0.0284, 0.096682, -0.126164, -0.286097, 0.111896, -0.135703, -0.105352, -0.11179, -0.023413, 0.032346, 0.381884, 0.105657, 0.1038, 0.103204, 0.102199, 0.10507, 0.100173, 0.112723, 0.088861, 0.10486, 0.126387, 0.107026, 0.109686]"
O=C(O)CC(NS(=O)(=O)CP(=O)(O)O)C(=O)O,"[-0.569224, 0.72136, -0.565013, -0.330687, 0.056521, -0.564289, 1.265438, -0.587215, -0.557823, -0.636265, 1.42354, -0.805479, -0.686769, -0.672439, 0.632285, -0.554827, -0.548614, 0.438813, 0.153631, 0.154211, 0.102259, 0.342279, 0.231185, 0.216963, 0.469975, 0.463101, 0.407082]"
CC(CN)CNCc1ccc(S(C)(=O)=O)cc1,"[-0.363384, 0.016149, 0.040307, -0.688441, -0.018886, -0.410173, -0.04042, 0.099161, -0.138658, -0.076304, -0.121888, 1.145767, -0.526623, -0.61344, -0.613336, -0.077213, -0.13813, 0.103431, 0.10554, 0.100922, 0.044453, 0.057699, 0.049659, 0.275751, 0.270923, 0.030914, 0.070674, 0.238048, 0.076383, 0.077862, 0.118575, 0.120332, 0.178487, 0.190685, 0.177519, 0.121073, 0.116581]"
Cc1cc(=O)oc2c3c(ccc12)OCN(c1cccnc1)C3,"[-0.383104, 0.228288, -0.37628, 0.61164, -0.544383, -0.249304, 0.231202, -0.155007, 0.250896, -0.225853, -0.08732, -0.112275, -0.254221, 0.148512, -0.195092, 0.147543, -0.163181, -0.125636, 0.049167, -0.327269, -0.013469, -0.029821, 0.137056, 0.135631, 0.132746, 0.156858, 0.139716, 0.114767, 0.090489, 0.065188, 0.123739, 0.120037, 0.084276, 0.097233, 0.10081, 0.076422]"
O=C1CCC2(C(F)(F)F)Sc3ccccc3N12,"[-0.503166, 0.561466, -0.262695, -0.169446, 0.031963, 0.689098, -0.226415, -0.232404, -0.238976, -0.061201, -0.009876, -0.13005, -0.098933, -0.096415, -0.160642, 0.152557, -0.231365, 0.141049, 0.134586, 0.116922, 0.114717, 0.124568, 0.110583, 0.110773, 0.1333]"
COC(=O)C(c1cc(F)ccc1F)N(C)S(=O)(=O)N(C)C,"[-0.121704, -0.252887, 0.55366, -0.498355, -0.030755, -0.025482, -0.242068, 0.28994, -0.16439, -0.19539, -0.186622, 0.22824, -0.141799, -0.268307, -0.207005, 1.165596, -0.556924, -0.577055, -0.231932, -0.212368, -0.210578, 0.107548, 0.105599, 0.113, 0.125348, 0.146294, 0.147671, 0.148359, 0.110041, 0.117912, 0.110518, 0.096869, 0.100334, 0.123672, 0.096507, 0.116597, 0.119917]"
O=c1n(-c2ccccc2)n(C)c(C)c1NC(=O)CC(=O)C(=O)NN,"[-0.525943, 0.406723, -0.126629, 0.173262, -0.172417, -0.081738, -0.121486, -0.082954, -0.184569, -0.044109, -0.23909, 0.168845, -0.385278, -0.05125, -0.380716, 0.587522, -0.541478, -0.391517, 0.422999, -0.406833, 0.395945, -0.530419, -0.221817, -0.511074, 0.129052, 0.108023, 0.104392, 0.106712, 0.112357, 0.122514, 0.12032, 0.111876, 0.148436, 0.146345, 0.130834, 0.318074, 0.159024, 0.160486, 0.299574, 0.283532, 0.282469]"
CC(C)(O)Cn1ccnc1-c1cccc(C(F)(F)F)c1,"[-0.413746, 0.414707, -0.445478, -0.560106, -0.141634, -0.004928, -0.139966, -0.03785, -0.441574, 0.216474, 0.029169, -0.109312, -0.078206, -0.085371, -0.126779, 0.759623, -0.25895, -0.249135, -0.251436, -0.105825, 0.123508, 0.124696, 0.126369, 0.114626, 0.129554, 0.125735, 0.367458, 0.102153, 0.098114, 0.131989, 0.118078, 0.109523, 0.115969, 0.118395, 0.124155]"
Cc1cccc2c1NC(c1ccccc1Br)NC2=O,"[-0.361448, 0.051937, -0.127242, -0.142635, -0.082661, -0.170305, 0.176, -0.421496, 0.290357, -0.038772, -0.117979, -0.092246, -0.071427, -0.1375, 0.073856, -0.099002, -0.472469, 0.548108, -0.577504, 0.125843, 0.11544, 0.11546, 0.106937, 0.105489, 0.11338, 0.277756, 0.032709, 0.114563, 0.110543, 0.112019, 0.125141, 0.317147]"
CCC(C)N(C)C(=O)C1CCC2(CN(c3nncs3)C2)O1,"[-0.318561, -0.129104, 0.157551, -0.386274, -0.151349, -0.222178, 0.420912, -0.542717, 0.097785, -0.173456, -0.201499, 0.29258, -0.116766, -0.133046, 0.244189, -0.317994, -0.182069, -0.046767, -0.021879, -0.119564, -0.32103, 0.103228, 0.09801, 0.101785, 0.068058, 0.077424, 0.062648, 0.118428, 0.116263, 0.10517, 0.098558, 0.100851, 0.11789, 0.06643, 0.090708, 0.093118, 0.101389, 0.09966, 0.109186, 0.096648, 0.150979, 0.102579, 0.092226]"
NCC(COc1ccccc1F)c1cccc(F)c1,"[-0.687555, 0.043748, -0.086625, 0.037201, -0.250331, 0.131238, -0.1849, -0.101142, -0.092315, -0.217801, 0.188246, -0.14042, 0.111938, -0.182455, -0.053422, -0.251133, 0.31212, -0.169921, -0.29433, 0.279275, 0.2804, 0.058961, 0.065315, 0.078425, 0.067895, 0.066887, 0.133024, 0.10642, 0.110322, 0.142475, 0.106246, 0.110093, 0.139475, 0.142645]"
Cc1cccc(C)c1N1C(=O)C(C)(C)CS1(=O)=O,"[-0.373648, 0.113348, -0.167634, -0.075712, -0.169693, 0.111017, -0.370117, 0.060257, -0.353926, 0.483708, -0.494626, 0.143774, -0.376551, -0.378058, -0.364539, 1.184466, -0.557032, -0.555952, 0.126151, 0.124331, 0.121193, 0.111608, 0.107217, 0.112201, 0.125138, 0.120251, 0.123418, 0.125928, 0.119332, 0.124598, 0.126597, 0.119885, 0.124345, 0.164652, 0.164071]"
ClCCN(P1(O)=NCCC(C)O1)CCCl,"[-0.207023, -0.052081, -0.00061, -0.398398, 1.221552, -0.637133, -0.832557, 0.102047, -0.247302, 0.293957, -0.398736, -0.466741, -0.00503, -0.05948, -0.181805, 0.112026, 0.103753, 0.088997, 0.080006, 0.429245, 0.031584, 0.057904, 0.089876, 0.108332, 0.033317, 0.112329, 0.118964, 0.118778, 0.084596, 0.093597, 0.099006, 0.10703]"
O=c1n(N2C(=O)C3C(C2=O)CCCC3)c(Cc2ccccc2)n[nH]1,"[-0.547609, 0.573582, -0.136459, -0.176463, 0.499193, -0.453219, -0.122596, -0.122813, 0.500807, -0.441839, -0.139656, -0.122413, -0.127103, -0.140922, 0.271731, -0.23979, 0.114043, -0.157491, -0.095492, -0.107939, -0.088659, -0.152579, -0.299344, -0.273768, 0.112299, 0.114657, 0.086898, 0.084351, 0.07619, 0.072826, 0.077928, 0.072084, 0.087535, 0.088322, 0.119178, 0.132988, 0.109389, 0.104902, 0.10321, 0.106423, 0.098315, 0.339299]"
N#CC(Cc1c(F)cccc1Cl)N1CCCC1,"[-0.444845, 0.276203, 0.075943, -0.205001, -0.078733, 0.2663, -0.143113, -0.234545, -0.044749, -0.187819, 0.118181, -0.093805, -0.226972, -0.025452, -0.144908, -0.147634, -0.026384, 0.094005, 0.107508, 0.109381, 0.144736, 0.119832, 0.131939, 0.07589, 0.063394, 0.07381, 0.077551, 0.064012, 0.079538, 0.06309, 0.062646]"
Cc1ccc(NCc2nnc(SCc3ccccc3)n2N)cc1,"[-0.368577, 0.121039, -0.148172, -0.217638, 0.226749, -0.394161, -0.037891, 0.218711, -0.313254, -0.300085, 0.147641, -0.081329, -0.167805, 0.103768, -0.14262, -0.093859, -0.097296, -0.092621, -0.14192, 0.079944, -0.526056, -0.206833, -0.146762, 0.109944, 0.111504, 0.112088, 0.105917, 0.108767, 0.262292, 0.081739, 0.081942, 0.122575, 0.121623, 0.110276, 0.105726, 0.106175, 0.104242, 0.111235, 0.306293, 0.294467, 0.116427, 0.105796]"
S(C#N)Cc1onc(-c2ccc(C(=O)OC)cc2)n1,"[0.107407, 0.195547, -0.379587, -0.252766, 0.406847, -0.082208, -0.247442, 0.295353, 0.032284, -0.10485, -0.084621, -0.056045, 0.565129, -0.525723, -0.250699, -0.124585, -0.084607, -0.097835, -0.465512, 0.181597, 0.173245, 0.119157, 0.120247, 0.104573, 0.103748, 0.11145, 0.123219, 0.116679]"
O=C(OC)c1nc(-c2ccc(C)cc2)oc1N(C)C,"[-0.553335, 0.559823, -0.243391, -0.129175, -0.15445, -0.403761, 0.329936, -0.015144, -0.101874, -0.160993, 0.164868, -0.37717, -0.162796, -0.11578, -0.23612, 0.307933, -0.06205, -0.217108, -0.221272, 0.108997, 0.100289, 0.100162, 0.113024, 0.113987, 0.118541, 0.120805, 0.118906, 0.113027, 0.111593, 0.111212, 0.118767, 0.108012, 0.116436, 0.113683, 0.104418]"
Cc1nn(-c2ccc(F)cc2)c2c1c(=O)c(C(=O)NC1CC1)cn2C,"[-0.384835, 0.27204, -0.363533, 0.043541, 0.115727, -0.118781, -0.211453, 0.309183, -0.160305, -0.210731, -0.123933, 0.181242, -0.273181, 0.42319, -0.525003, -0.266518, 0.53525, -0.612611, -0.413142, 0.152922, -0.262425, -0.270081, 0.048932, 0.035882, -0.229127, 0.130654, 0.134392, 0.130767, 0.135306, 0.149621, 0.14927, 0.138365, 0.291506, 0.083458, 0.121105, 0.11358, 0.11541, 0.122579, 0.119381, 0.115999, 0.117632, 0.138726]"
FC(F)(F)C1(O)N(C(=O)c2cnccc2)N=C(CC)C1,"[-0.219372, 0.651215, -0.229627, -0.235649, 0.259404, -0.547294, -0.129587, 0.483427, -0.518321, -0.087337, 0.098249, -0.34106, 0.115184, -0.143607, -0.035719, -0.263338, 0.262841, -0.1441, -0.31942, -0.30153, 0.401249, 0.100985, 0.088444, 0.123583, 0.114994, 0.103747, 0.100081, 0.106475, 0.104973, 0.105545, 0.138201, 0.157362]"
CC(C)(C)N(C(=O)O)C1(C(F)(F)F)CCCNC1=O,"[-0.410487, 0.38699, -0.417654, -0.425291, -0.388248, 0.786163, -0.573065, -0.562435, -0.015038, 0.702583, -0.239326, -0.218822, -0.248977, -0.175474, -0.154432, 0.027403, -0.381022, 0.483138, -0.542934, 0.119093, 0.123936, 0.112587, 0.129877, 0.118985, 0.124793, 0.121408, 0.124886, 0.109697, 0.430964, 0.100485, 0.096693, 0.089446, 0.100273, 0.079258, 0.061558, 0.32299]"
O(c1cc2c(cc1)C1[N+](C)(CC2)CCc2c1cccc2)C,"[-0.20123, 0.279975, -0.266607, 0.087178, -0.064293, -0.07977, -0.245196, 0.040508, 0.151864, -0.279745, -0.063941, -0.191374, -0.057416, -0.194657, 0.068843, -0.025671, -0.126053, -0.094067, -0.077109, -0.143031, -0.137835, 0.141899, 0.106484, 0.129958, 0.09215, 0.145611, 0.143667, 0.148926, 0.111528, 0.115849, 0.106271, 0.13066, 0.110415, 0.112181, 0.130615, 0.102361, 0.119463, 0.11566, 0.114553, 0.118928, 0.103629, 0.116552, 0.102266]"
Cc1nn(-c2ccccc2)c2c1-c1nc(C#N)c(C#N)nc1C(C)(C)C2,"[-0.386339, 0.265203, -0.369805, 0.095672, 0.147878, -0.174075, -0.07308, -0.103316, -0.070964, -0.156225, 0.139191, -0.211832, 0.209222, -0.297307, 0.139512, 0.257296, -0.375525, 0.11612, 0.252409, -0.384862, -0.286581, 0.158189, 0.186069, -0.381404, -0.384486, -0.246827, 0.132736, 0.134606, 0.13574, 0.127557, 0.108747, 0.110446, 0.109948, 0.124083, 0.1272, 0.126462, 0.112444, 0.115865, 0.117358, 0.122211, 0.11396, 0.116503]"
Clc1c(CSc2[nH]c(=O)c(C(=O)N)c3c2CCCC3)cccc1,"[-0.106928, 0.099396, 0.049407, -0.174134, -0.098529, 0.174747, -0.347727, 0.530005, -0.582072, -0.291794, 0.613569, -0.589906, -0.706866, 0.16517, -0.060516, -0.156532, -0.12106, -0.123788, -0.171864, -0.124793, -0.100027, -0.074882, -0.15473, 0.1189, 0.115133, 0.317846, 0.344141, 0.33387, 0.073668, 0.069257, 0.075328, 0.078083, 0.070753, 0.074839, 0.107496, 0.107284, 0.114697, 0.110505, 0.114287, 0.127765]"
CCC(CC)C(C)NS(=O)(=O)C1CCNCC1,"[-0.332211, -0.10018, -0.037868, -0.116779, -0.32607, 0.208699, -0.411276, -0.58142, 1.170647, -0.576867, -0.596665, -0.126921, -0.182213, 0.026364, -0.44436, 0.020519, -0.175439, 0.098367, 0.098474, 0.10505, 0.068488, 0.068393, 0.058817, 0.05737, 0.070551, 0.101083, 0.101438, 0.096142, 0.053386, 0.122773, 0.114906, 0.111257, 0.310113, 0.091414, 0.093373, 0.080959, 0.06735, 0.069057, 0.234399, 0.058939, 0.068956, 0.087751, 0.093234]"
CN1CCN(C2=NC3=CSCC3=Nc3ccccc32)CC1,"[-0.226444, -0.178824, -0.053429, -0.048916, -0.179137, 0.326875, -0.430079, 0.118412, -0.216989, -0.047865, -0.223526, 0.270039, -0.419199, 0.218625, -0.168844, -0.075772, -0.106544, -0.102829, -0.083639, -0.045502, -0.053079, 0.074533, 0.098455, 0.098782, 0.080672, 0.050318, 0.071271, 0.082631, 0.164192, 0.140873, 0.139599, 0.119597, 0.109922, 0.10855, 0.103634, 0.08484, 0.066682, 0.081717, 0.050398]"
Cc1nn(-c2ccccc2)c2c1C(O)CC(C)(C)C2,"[-0.379061, 0.229421, -0.394035, 0.07725, 0.161415, -0.176655, -0.082418, -0.113624, -0.080981, -0.169966, 0.101116, -0.199437, 0.275274, -0.570786, -0.271826, 0.245464, -0.389869, -0.386281, -0.234655, 0.12736, 0.123007, 0.12659, 0.117173, 0.107665, 0.103465, 0.109968, 0.122289, 0.021116, 0.368314, 0.089314, 0.090951, 0.110269, 0.110075, 0.10837, 0.110849, 0.111206, 0.104943, 0.097676, 0.099053]"
Cc1cccc(N2CCN(CCCCN3CSCC3=O)CC2)c1,"[-0.374148, 0.18023, -0.217415, -0.072479, -0.232988, 0.197251, -0.15662, -0.046972, -0.053093, -0.21838, -0.027868, -0.14409, -0.148614, -0.015945, -0.157227, -0.043065, -0.124302, -0.274163, 0.525899, -0.561341, -0.049573, -0.051967, -0.291037, 0.116177, 0.115738, 0.116315, 0.101483, 0.098166, 0.109228, 0.052465, 0.086636, 0.056181, 0.077786, 0.047614, 0.06613, 0.072943, 0.073429, 0.084865, 0.073168, 0.07984, 0.081645, 0.088751, 0.093398, 0.142341, 0.142924, 0.069062, 0.076903, 0.067585, 0.061827, 0.10531]"
COc1cccc(OCC(C)CC(=O)O)c1OC,"[-0.125858, -0.195274, 0.174849, -0.25232, -0.060069, -0.279929, 0.176131, -0.20982, 0.02584, 0.06907, -0.36328, -0.319092, 0.716325, -0.571606, -0.563604, 0.014142, -0.205975, -0.134057, 0.092134, 0.092052, 0.099289, 0.127934, 0.104493, 0.11831, 0.065741, 0.069609, 0.062674, 0.110126, 0.109748, 0.111787, 0.116191, 0.132106, 0.418439, 0.084692, 0.085499, 0.103702]"
NC(Nc1nccs1)c1cccc2ccccc12,"[-0.706448, 0.307681, -0.453704, 0.329321, -0.463732, 0.045944, -0.271795, 0.00749, -0.034078, -0.126747, -0.090796, -0.138947, 0.069919, -0.139342, -0.097483, -0.092918, -0.142258, 0.026195, 0.303314, 0.298515, 0.048167, 0.30503, 0.111543, 0.158604, 0.10732, 0.106556, 0.109335, 0.107265, 0.10629, 0.108255, 0.101504]"
Cc1cc2c(c(C(O)C(C)(C)N)c1)OCCCC2,"[-0.364506, 0.138438, -0.2191, -0.000703, 0.142651, -0.069431, 0.156753, -0.544763, 0.34181, -0.417516, -0.40116, -0.744012, -0.192269, -0.250411, 0.071256, -0.171418, -0.114914, -0.150633, 0.111658, 0.114117, 0.111941, 0.106944, 0.041854, 0.371852, 0.107226, 0.112086, 0.112521, 0.10787, 0.1153, 0.106477, 0.285553, 0.288227, 0.107254, 0.055346, 0.066529, 0.077782, 0.078599, 0.07139, 0.074331, 0.079641, 0.085432]"
Cc1cc(C)c(N2CCCCS2(=O)=O)c(Cl)c1,"[-0.373589, 0.190965, -0.233531, 0.127652, -0.370532, 0.045724, -0.326154, 0.004277, -0.173938, -0.095191, -0.313331, 1.167076, -0.589901, -0.586553, 0.094597, -0.099252, -0.236748, 0.122456, 0.123665, 0.119391, 0.113929, 0.123507, 0.122843, 0.129692, 0.093293, 0.061312, 0.091052, 0.072799, 0.094948, 0.081352, 0.151606, 0.135598, 0.130989]"
CNC(=O)CN1c2ccccc2C(=O)N(C)C1c1ccccc1F,"[-0.166555, -0.356149, 0.546674, -0.63204, -0.148984, -0.188839, 0.183107, -0.201369, -0.058565, -0.136098, -0.080224, -0.152014, 0.475619, -0.58592, -0.16119, -0.211871, 0.171707, -0.109703, -0.095989, -0.116631, -0.068162, -0.227061, 0.258007, -0.149745, 0.088374, 0.097478, 0.122726, 0.308714, 0.110053, 0.122377, 0.12039, 0.115884, 0.114358, 0.114159, 0.116821, 0.106525, 0.124515, 0.074746, 0.102618, 0.112634, 0.116439, 0.143185]"
N#Cc1cccnc1S(=O)CC1CCNCC1,"[-0.415908, 0.281382, 0.001839, -0.037539, -0.130086, 0.11845, -0.31035, 0.10103, 0.528592, -0.584737, -0.280284, 0.062347, -0.173279, 0.025915, -0.443601, 0.025257, -0.188575, 0.136244, 0.133309, 0.103918, 0.114946, 0.125355, 0.063939, 0.078996, 0.086721, 0.044906, 0.043852, 0.244614, 0.063263, 0.027072, 0.075799, 0.076616]"
O=C(CCC1CCCCC1)ON=Cc1ccc(O)cc1,"[-0.5107, 0.608075, -0.280997, -0.141916, 0.034814, -0.149861, -0.122601, -0.122692, -0.118677, -0.158938, -0.21801, -0.158366, 0.040757, 0.017538, -0.104212, -0.22016, 0.340115, -0.499024, -0.254193, -0.074008, 0.114169, 0.128054, 0.079765, 0.071304, 0.044757, 0.073267, 0.067517, 0.060875, 0.062318, 0.061944, 0.061484, 0.064542, 0.062097, 0.068078, 0.062922, 0.103419, 0.11341, 0.133367, 0.411339, 0.134179, 0.11425]"
CCOC(=O)c1cnn2c(Cl)c(C)c(Cl)nc12,"[-0.366184, 0.123611, -0.300898, 0.605375, -0.538317, -0.26528, 0.052755, -0.299982, 0.075816, 0.184756, -0.017919, -0.034769, -0.353166, 0.282461, -0.070255, -0.387443, 0.302016, 0.116145, 0.114799, 0.113825, 0.063904, 0.064923, 0.136599, 0.135842, 0.126233, 0.135152]"
c1ccc2oc(NC3=NCN(CC4CCCO4)CN3)nc2c1,"[-0.113849, -0.109302, -0.190384, 0.169211, -0.233875, 0.560487, -0.458825, 0.518962, -0.522374, 0.124094, -0.265362, -0.089823, 0.189475, -0.187269, -0.151004, 0.072847, -0.331419, 0.119035, -0.486872, -0.549257, 0.146603, -0.164197, 0.103259, 0.105559, 0.13413, 0.336941, 0.062052, 0.072994, 0.053077, 0.085623, 0.029609, 0.08448, 0.08283, 0.075626, 0.075716, 0.03735, 0.055934, 0.082365, 0.062292, 0.289636, 0.123627]"
CC(c1ccc(F)cc1)N(C)S(=O)(=O)c1ccnn1C,"[-0.384808, 0.153972, 0.031987, -0.117619, -0.229194, 0.29641, -0.171039, -0.226079, -0.092868, -0.297997, -0.217242, 1.105911, -0.579933, -0.550799, -0.108197, -0.207196, -0.007664, -0.294924, 0.231364, -0.260694, 0.12184, 0.125428, 0.117672, 0.049738, 0.114102, 0.141849, 0.138928, 0.106745, 0.107409, 0.117482, 0.10192, 0.152164, 0.129726, 0.133884, 0.138457, 0.129266]"
Clc1c(/C=C/c2onc(C)c2[N+]([O-])=O)nn(C)c1,"[-0.046422, 0.005738, 0.098516, -0.038421, -0.199088, 0.247952, -0.053293, -0.261899, 0.248733, -0.38832, -0.163408, 0.617378, -0.400626, -0.396456, -0.336338, 0.25248, -0.25481, -0.165303, 0.126726, 0.117208, 0.142016, 0.147322, 0.147669, 0.126471, 0.127177, 0.141725, 0.157274]"
O=C(Nc1ccc(C2=NC(CC(C)C)CO2)cc1)C,"[-0.588217, 0.646418, -0.452982, 0.247383, -0.196949, -0.075516, -0.034539, 0.389321, -0.511158, 0.142095, -0.212254, 0.127871, -0.362853, -0.366092, 0.007895, -0.286827, -0.089947, -0.191984, -0.481603, 0.322448, 0.129974, 0.112467, 0.05717, 0.079638, 0.085679, 0.038929, 0.099792, 0.100421, 0.104403, 0.098352, 0.103858, 0.105654, 0.075854, 0.074191, 0.117559, 0.125589, 0.156716, 0.157905, 0.143341]"
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)O,"[-0.384844, 0.115411, -0.258134, 0.23435, -0.543643, -0.127744, -0.017602, -0.144442, -0.169261, 0.133176, -0.324319, 0.488378, -0.527102, -0.252912, -0.057126, 0.121542, -0.366955, -0.051359, -0.148301, -0.217031, 0.169135, -0.539665, 0.605748, -0.522012, -0.547548, 0.121963, 0.128636, 0.093801, 0.098165, 0.095394, 0.043621, 0.346668, 0.073171, 0.047884, 0.079206, 0.070152, 0.096828, 0.097276, 0.130938, 0.131264, 0.10704, 0.118523, 0.113698, 0.116865, 0.064568, 0.078769, 0.08078, 0.093328, 0.099861, 0.380863, 0.423003]"
C[C@H]1[C@@H](C)N1C[C@@H](O)CNC(=O)/C=C/c1ccc([N+](=O)[O-])o1,"[-0.357306, 0.051513, 0.072773, -0.351415, -0.273305, -0.102157, 0.203555, -0.561049, -0.025977, -0.405963, 0.545132, -0.568183, -0.205223, -0.115971, 0.259011, -0.206443, -0.160767, 0.168882, 0.544916, -0.386827, -0.399798, -0.169694, 0.111593, 0.108892, 0.116008, 0.059044, 0.062515, 0.112435, 0.10933, 0.107269, 0.063433, 0.07664, 0.04232, 0.366284, 0.093692, 0.084853, 0.302093, 0.137016, 0.141678, 0.171627, 0.17757]"
Nc1nc(-c2ccccc2C(=O)O)c(Br)c(=O)[nH]1,"[-0.686068, 0.62474, -0.54176, 0.249435, 0.045581, -0.125026, -0.058872, -0.095589, -0.078633, -0.103518, 0.643849, -0.529064, -0.548938, -0.199758, -0.081431, 0.549029, -0.557511, -0.45642, 0.359097, 0.351514, 0.12003, 0.112573, 0.111551, 0.119711, 0.422646, 0.352833]"
CCN(CC(O)COc1ccccc1Cl)S(=O)(=O)O,"[-0.370987, 0.042914, -0.318931, -0.085823, 0.193883, -0.590669, 0.008957, -0.231692, 0.201415, -0.220026, -0.076237, -0.111524, -0.146598, 0.038958, -0.094276, 1.334617, -0.566675, -0.584997, -0.629445, 0.101688, 0.112395, 0.118716, 0.079388, 0.074952, 0.1006, 0.094467, 0.045727, 0.379344, 0.082955, 0.08416, 0.129216, 0.108344, 0.108536, 0.125005, 0.461642]"
O=C1CN(C(=O)C#Cc2ccccc2)C2CCCCC2N1,"[-0.577318, 0.565785, -0.14951, -0.19005, 0.549493, -0.54047, -0.222025, -0.024574, 0.112399, -0.118175, -0.090693, -0.081548, -0.094765, -0.118483, 0.064547, -0.190385, -0.123814, -0.122332, -0.176523, 0.126124, -0.467861, 0.130524, 0.107145, 0.119971, 0.113183, 0.109827, 0.113005, 0.111019, 0.054094, 0.086715, 0.080324, 0.069952, 0.077116, 0.074947, 0.072863, 0.087482, 0.089911, 0.049894, 0.322205]"
s1c2c(cccc2)c(O)c1C=NNC(=O)c1ccccc1,"[0.003179, 0.030287, -0.057846, -0.122397, -0.102581, -0.08952, -0.128329, 0.226001, -0.457509, -0.13736, 0.036118, -0.149406, -0.278147, 0.513191, -0.516839, -0.046116, -0.123296, -0.086634, -0.09586, -0.091562, -0.11265, 0.106261, 0.106174, 0.110535, 0.123654, 0.399093, 0.108426, 0.281604, 0.11144, 0.105511, 0.106857, 0.109129, 0.118589]"
Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2ccoc12,"[-0.224193, 0.022926, 0.038847, -0.262173, 0.543847, -0.596928, -0.404714, -0.011411, 0.067973, -0.128122, -0.157905, 0.15197, -0.154163, -0.15953, -0.115618, 0.402832, -0.529902, -0.176808, -0.18741, 0.029482, -0.174102, 0.277925, 0.131183, 0.133471, 0.123474, 0.127963, 0.289242, 0.078855, 0.089402, 0.114719, 0.125593, 0.126178, 0.119424, 0.158601, 0.129072]"
S(c1oc(C)c(C2C(C#N)=C(N)OC(C)=C2C(=O)OCC)c1)CC,"[-0.153376, 0.143694, -0.201071, 0.260239, -0.410286, -0.091954, 0.049029, -0.262328, 0.304422, -0.495183, 0.446458, -0.664136, -0.225846, 0.334831, -0.420219, -0.270658, 0.586744, -0.527392, -0.281427, 0.120469, -0.363862, -0.266863, -0.08011, -0.316024, 0.139562, 0.142503, 0.132071, 0.085811, 0.353971, 0.359321, 0.143302, 0.139291, 0.143173, 0.067304, 0.063436, 0.114588, 0.116671, 0.115233, 0.149065, 0.091864, 0.096041, 0.114232, 0.108595, 0.108813]"
Cc1cc(Sc2cc(C)nc3ncnn23)n2ncnc2n1,"[-0.413114, 0.38345, -0.301982, 0.164175, 0.018346, 0.166809, -0.295583, 0.385584, -0.415074, -0.436999, 0.430696, -0.490552, 0.200386, -0.340045, 0.072747, 0.057441, -0.308684, 0.198331, -0.490998, 0.434147, -0.443509, 0.145324, 0.145734, 0.132726, 0.160864, 0.154485, 0.133875, 0.145895, 0.145746, 0.129185, 0.130593]"
Ic1c(Cl)[n+]([O-])c2[nH]c(=O)c(=O)[nH]c2c1,"[-0.014842, -0.022532, 0.103499, -0.038235, 0.257048, -0.473255, 0.160224, -0.359098, 0.452979, -0.474265, 0.442106, -0.478006, -0.345509, 0.147787, -0.199741, 0.349195, 0.338702, 0.153943]"
ClC1=C(O)O[C@H](OCC)C1=Nc1ccc(C)cc1,"[-0.042305, -0.215927, 0.473008, -0.455956, -0.352961, 0.288491, -0.286223, 0.117423, -0.362815, 0.174343, -0.390056, 0.222763, -0.190998, -0.14844, 0.132392, -0.371811, -0.151883, -0.186979, 0.437614, 0.068284, 0.055233, 0.056595, 0.118506, 0.116385, 0.113808, 0.118153, 0.103287, 0.112048, 0.112946, 0.113908, 0.106167, 0.114999]"
CCN(C(=O)CC(C#N)(CC)CC)c1ccccc1,"[-0.35893, 0.029948, -0.219476, 0.522526, -0.52881, -0.325718, 0.130094, 0.295251, -0.47521, -0.120784, -0.331619, -0.134115, -0.321747, 0.184495, -0.161338, -0.086719, -0.112435, -0.085959, -0.182579, 0.117355, 0.108424, 0.115768, 0.072894, 0.079044, 0.132658, 0.114561, 0.085315, 0.08226, 0.10716, 0.108573, 0.104897, 0.090242, 0.082773, 0.102495, 0.109031, 0.108337, 0.123623, 0.106885, 0.104726, 0.1048, 0.121302]"
Cc1ccc(C(NC(=O)Cn2ncc(=O)c(Cl)c2O)C2CC2)cc1,"[-0.377488, 0.158112, -0.159491, -0.125926, 0.03756, 0.120345, -0.444248, 0.553175, -0.559198, -0.187238, 0.057201, -0.203282, -0.051327, 0.375566, -0.512312, -0.180579, -0.058057, 0.34147, -0.454743, -0.063828, -0.237724, -0.23012, -0.137592, -0.15623, 0.117979, 0.120775, 0.119309, 0.110932, 0.105847, 0.057476, 0.304386, 0.137126, 0.129772, 0.128084, 0.419977, 0.085567, 0.111672, 0.112271, 0.107278, 0.112292, 0.10499, 0.110223]"
Nc1c(F)cc(Cl)cc1I,"[-0.624279, 0.151821, 0.208762, -0.136992, -0.280957, 0.159979, -0.131322, -0.201355, -0.02933, -0.055821, 0.326504, 0.30982, 0.165149, 0.138022]"
CCOC(=O)c1[nH]c(C)c(S(=O)(=O)Nc2ccc(C)cn2)c1C,"[-0.366275, 0.129462, -0.299519, 0.540202, -0.533206, -0.075249, -0.279365, 0.318704, -0.416945, -0.358354, 1.222525, -0.575628, -0.574317, -0.567542, 0.405479, -0.244167, -0.094014, 0.08138, -0.369093, 0.046408, -0.431789, 0.151255, -0.373596, 0.118079, 0.114234, 0.115112, 0.067794, 0.06553, 0.338596, 0.145301, 0.142456, 0.150107, 0.319812, 0.133772, 0.116129, 0.116098, 0.116986, 0.117552, 0.087782, 0.131059, 0.133185, 0.13406]"
Clc1ccc(S(=O)(=O)/C(C#N)=C/N2CCOCC2)cc1,"[-0.123238, 0.174712, -0.150234, -0.057351, -0.111615, 1.046066, -0.582533, -0.560879, -0.298469, 0.291152, -0.457318, 0.070678, -0.00325, -0.087211, 0.031797, -0.286251, 0.030957, -0.094298, -0.052046, -0.146314, 0.13582, 0.124775, 0.126468, 0.098487, 0.108691, 0.062366, 0.093153, 0.086471, 0.061836, 0.09364, 0.110151, 0.125552, 0.138235]"
O=C(NC1CCCC1O)c1ncoc1-c1ccc(F)cc1,"[-0.540162, 0.519618, -0.435047, 0.129103, -0.187685, -0.106728, -0.20393, 0.230732, -0.590971, -0.049289, -0.389429, 0.214553, -0.17598, 0.172995, -0.003417, -0.074691, -0.230232, 0.311933, -0.164712, -0.233791, -0.084166, 0.288114, 0.065608, 0.083936, 0.084331, 0.067852, 0.067203, 0.075632, 0.083695, 0.029379, 0.377998, 0.133755, 0.125394, 0.145808, 0.145085, 0.117504]"
Cn1c(C(C)(C)N)cc2cc(Br)ccc12,"[-0.215127, -0.010168, 0.081587, 0.346231, -0.42487, -0.399728, -0.723636, -0.314657, 0.037157, -0.183993, 0.094996, -0.169367, -0.158375, -0.17047, 0.091212, 0.120295, 0.105038, 0.113668, 0.107145, 0.119358, 0.119554, 0.112578, 0.12023, 0.119043, 0.287407, 0.293545, 0.135587, 0.130542, 0.119405, 0.115812]"
O=c1n([C@@H]2c3c(ccnc3)OC(C)(C)[C@H]2O)cccc1,"[-0.572589, 0.497804, -0.119394, 0.045436, -0.144619, 0.270642, -0.262469, 0.106693, -0.376149, 0.085082, -0.272899, 0.314104, -0.419148, -0.423886, 0.112483, -0.526485, 0.040647, -0.211933, -0.003734, -0.270047, 0.106809, 0.143593, 0.089338, 0.096106, 0.131246, 0.131329, 0.125031, 0.135014, 0.126332, 0.123888, 0.051261, 0.385686, 0.106616, 0.126255, 0.112233, 0.139726]"
NC(=O)C(N)CCSc1ncnc2ccccc12,"[-0.693702, 0.587321, -0.600285, 0.080726, -0.684085, -0.150257, -0.129892, -0.082252, 0.216196, -0.396695, 0.262222, -0.429087, 0.239994, -0.162527, -0.065845, -0.090469, -0.107668, -0.056042, 0.325543, 0.35828, 0.054074, 0.292181, 0.284565, 0.092352, 0.096204, 0.110099, 0.108259, 0.083196, 0.125881, 0.111886, 0.11205, 0.107778]"
O=C1CC(C(=O)N(C2CC2)C2Cc3ccccc3C2)c2ccccc2N1,"[-0.57675, 0.595796, -0.280758, -0.105188, 0.488727, -0.552706, -0.22359, 0.089765, -0.252137, -0.236162, 0.149909, -0.226812, 0.069722, -0.15503, -0.110177, -0.110427, -0.152047, 0.058163, -0.229702, -0.007983, -0.125289, -0.126044, -0.083058, -0.208557, 0.195962, -0.429771, 0.132812, 0.130712, 0.089419, 0.065765, 0.120559, 0.117509, 0.115845, 0.123901, 0.064613, 0.098706, 0.099467, 0.109717, 0.100281, 0.101168, 0.108532, 0.101735, 0.098106, 0.099124, 0.106977, 0.106783, 0.123971, 0.32844]"
Cc1cc(C)c(CC(O)Cc2cccnc2)c(C)c1,"[-0.37098, 0.164323, -0.240994, 0.11594, -0.372021, -0.026806, -0.241948, 0.271407, -0.569547, -0.258506, 0.072286, -0.096168, -0.148757, 0.076737, -0.35013, 0.033613, 0.112191, -0.37038, -0.246384, 0.114681, 0.115259, 0.115128, 0.105711, 0.117486, 0.119332, 0.116999, 0.090056, 0.090919, 0.04321, 0.373047, 0.090859, 0.102105, 0.113486, 0.117855, 0.081706, 0.084696, 0.117128, 0.118051, 0.111979, 0.106433]"
Cc1ccsc1C1N(c2ccccn2)C(=O)C2CCCN12,"[-0.356311, 0.110658, -0.184126, -0.187863, 0.074838, -0.135368, 0.184145, -0.254784, 0.353105, -0.238836, -0.016158, -0.177448, 0.103195, -0.373352, 0.488126, -0.510794, 0.010596, -0.149863, -0.148066, -0.022297, -0.260465, 0.119405, 0.125901, 0.112713, 0.129304, 0.15221, 0.067855, 0.112871, 0.110949, 0.115505, 0.088695, 0.078407, 0.085416, 0.094521, 0.079354, 0.084074, 0.072441, 0.061447]"
S1C(N(c2ccccc2)C)=NC(=O)C1(CCC)C,"[-0.158812, 0.34167, -0.100031, 0.158933, -0.164827, -0.080092, -0.093784, -0.078833, -0.165993, -0.202103, -0.557263, 0.54291, -0.504096, 0.080328, -0.17623, -0.068179, -0.324184, -0.377874, 0.126293, 0.111653, 0.109554, 0.111495, 0.12845, 0.112343, 0.120153, 0.124423, 0.085567, 0.091753, 0.070551, 0.063337, 0.098472, 0.100891, 0.100417, 0.123667, 0.120072, 0.12937]"
CC(C)NC(=O)C=C1CN(C(=O)OC(C)(C)C)C1,"[-0.38515, 0.253177, -0.397117, -0.456489, 0.57349, -0.600725, -0.335092, 0.159509, -0.064423, -0.274038, 0.680823, -0.586209, -0.358175, 0.454368, -0.438618, -0.440277, -0.422626, -0.075387, 0.112855, 0.115664, 0.1193, 0.042467, 0.116422, 0.113479, 0.109972, 0.30882, 0.133074, 0.106265, 0.108901, 0.128227, 0.124443, 0.122176, 0.124188, 0.129297, 0.126853, 0.121386, 0.12163, 0.119327, 0.105498, 0.102711]"
Cc1csc2nc(=O)c(C(=O)NCCCc3ccccc3)c(O)n12,"[-0.390519, 0.261104, -0.313615, 0.071374, 0.321817, -0.527783, 0.58348, -0.556159, -0.483642, 0.549209, -0.484918, -0.350974, 0.026902, -0.145885, -0.169301, 0.107656, -0.16147, -0.094918, -0.115198, -0.094721, -0.161173, 0.529369, -0.532946, -0.182932, 0.134573, 0.138723, 0.137949, 0.180474, 0.309124, 0.083854, 0.073931, 0.085445, 0.085715, 0.084208, 0.085882, 0.107225, 0.102588, 0.103007, 0.101448, 0.106292, 0.394805]"
CC1(C)CC(=O)C(c2nc3ccccc3o2)C(=O)C1,"[-0.387561, 0.263827, -0.393003, -0.337179, 0.515495, -0.451609, -0.32563, 0.413554, -0.445306, 0.129935, -0.145122, -0.110509, -0.085943, -0.194065, 0.180813, -0.226087, 0.514687, -0.450787, -0.335154, 0.116265, 0.114081, 0.116346, 0.121643, 0.116318, 0.122394, 0.131505, 0.126456, 0.161097, 0.130168, 0.110803, 0.107406, 0.13922, 0.125075, 0.130869]"
NS(=O)(=O)C1CN(C(=O)OCc2ccccc2)C1,"[-0.808715, 1.241179, -0.596906, -0.606739, -0.197276, -0.019936, -0.233476, 0.663848, -0.595837, -0.31051, 0.035505, 0.066211, -0.149431, -0.094297, -0.105856, -0.093742, -0.137576, -0.024852, 0.363631, 0.363711, 0.137949, 0.097616, 0.109513, 0.080215, 0.086889, 0.109652, 0.106171, 0.105649, 0.102744, 0.109383, 0.099444, 0.095839]"
S=C1N(C)C(=O)C(Cc2c3c([nH]c2)cccc3)N1,"[-0.525182, 0.374783, -0.139737, -0.195268, 0.480232, -0.483664, 0.061237, -0.174078, -0.056733, -0.047122, 0.167704, -0.291643, -0.040193, -0.202284, -0.111405, -0.129556, -0.137468, -0.393597, 0.1167, 0.125444, 0.116342, 0.097039, 0.101797, 0.10398, 0.313335, 0.119478, 0.120834, 0.101444, 0.097528, 0.102078, 0.327974]"
CC(C)c1cc(Cl)cc(C(O)C(C)N2CCNCC2)c1O,"[-0.359753, 0.112827, -0.365773, -0.042865, -0.202807, 0.130291, -0.156469, -0.187492, -0.032305, 0.173532, -0.543357, 0.089536, -0.377268, -0.217681, -0.067458, -0.008684, -0.442351, -0.011343, -0.068258, 0.203744, -0.4769, 0.111893, 0.107937, 0.108008, 0.039201, 0.113192, 0.109483, 0.109702, 0.119971, 0.130022, 0.036209, 0.347235, 0.043326, 0.113111, 0.115524, 0.112272, 0.048631, 0.073707, 0.066769, 0.068667, 0.240746, 0.07009, 0.064852, 0.048507, 0.079637, 0.372142]"
Cn1cnc(CNC(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2NC(=O)OC(C)(C)C)n1,"[-0.251604, 0.198285, 0.081307, -0.463568, 0.307129, -0.032989, -0.399273, 0.55495, -0.559344, -0.182279, 0.010961, -0.161742, -0.148021, -0.038855, -0.203439, 0.153503, -0.519997, 0.733202, -0.611269, -0.376001, 0.4523, -0.421665, -0.435848, -0.433639, -0.399673, 0.129554, 0.126822, 0.133536, 0.131698, 0.090589, 0.091197, 0.296932, 0.088429, 0.061293, 0.076839, 0.075812, 0.074925, 0.074403, 0.070932, 0.087803, 0.092445, 0.056958, 0.296083, 0.117079, 0.120231, 0.120536, 0.122115, 0.120811, 0.12518, 0.121492, 0.118581, 0.125293]"
S(c1nc(NC#N)nc(NCC)n1)CC(=O)OCC,"[-0.037093, 0.413827, -0.556196, 0.588363, -0.36687, 0.453622, -0.513272, -0.593072, 0.586782, -0.372958, 0.087318, -0.360169, -0.541245, -0.301888, 0.640541, -0.530692, -0.29411, 0.123498, -0.363279, 0.356094, 0.311411, 0.063563, 0.071088, 0.113182, 0.122292, 0.113288, 0.149249, 0.152347, 0.066737, 0.069842, 0.116797, 0.115044, 0.115958]"
NCC(NS(=O)(=O)c1ccc(F)cc1C(F)(F)F)C1CC1,"[-0.693301, 0.027014, 0.158559, -0.577572, 1.150581, -0.555484, -0.568779, -0.119564, -0.032138, -0.205223, 0.333226, -0.150496, -0.220362, -0.070532, 0.746564, -0.233707, -0.247461, -0.228784, -0.066959, -0.235893, -0.232995, 0.288997, 0.28487, 0.048746, 0.073407, 0.045311, 0.31187, 0.126573, 0.156761, 0.161531, 0.084618, 0.107912, 0.112113, 0.107733, 0.112861]"
CCNC(=O)CNS(=O)(=O)c1cc(C)cc(S(C)(=O)=O)c1C,"[-0.358116, 0.078901, -0.421513, 0.551078, -0.596238, -0.084805, -0.523408, 1.178405, -0.571174, -0.574428, -0.153964, -0.123616, 0.171303, -0.371356, -0.117224, -0.156502, 1.155623, -0.528946, -0.601606, -0.607342, 0.183655, -0.421368, 0.114205, 0.118508, 0.116969, 0.053945, 0.055962, 0.315535, 0.102819, 0.102437, 0.316582, 0.098592, 0.129302, 0.12933, 0.120153, 0.134594, 0.180709, 0.18296, 0.196757, 0.151728, 0.136208, 0.135341]"
CCC1C(O)=C(C(=O)O)CCN1Cc1ccccc1,"[-0.322953, -0.120626, 0.024496, 0.333664, -0.457764, -0.308733, 0.637733, -0.571508, -0.527808, -0.146925, -0.018143, -0.213683, -0.075614, 0.084807, -0.15574, -0.099709, -0.110787, -0.096628, -0.138198, 0.105283, 0.100406, 0.100052, 0.075069, 0.079136, 0.081347, 0.391625, 0.405542, 0.083626, 0.077987, 0.075093, 0.049873, 0.055279, 0.086738, 0.104633, 0.102468, 0.102835, 0.102565, 0.104565]"
CNc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N,"[-0.165035, -0.319662, 0.370741, -0.413591, 0.269659, 0.018912, -0.124812, -0.093285, -0.091822, -0.0952, -0.115347, -0.233452, -0.066913, 0.758646, -0.236815, -0.241761, -0.241617, -0.124321, 0.271249, -0.432141, 0.097016, 0.11545, 0.101851, 0.305269, 0.112452, 0.10875, 0.107493, 0.109655, 0.111126, 0.137504]"
S(CCN1C(=O)c2c(cc3c(c2)OC2N(C3=O)CCC2)OC1)C,"[-0.11303, -0.177436, -0.014454, -0.198297, 0.481341, -0.534346, -0.127588, 0.222841, -0.175679, -0.127594, 0.233917, -0.176196, -0.296372, 0.305209, -0.247614, 0.497461, -0.53913, -0.003406, -0.134665, -0.198077, -0.256621, 0.14805, -0.34578, 0.117712, 0.116124, 0.088334, 0.083975, 0.146223, 0.143801, 0.030593, 0.066304, 0.085704, 0.08266, 0.084948, 0.092264, 0.109154, 0.056873, 0.081141, 0.115877, 0.14598, 0.129798]"
c1ccc(CN(Cn2cccn2)Cn2cccn2)nc1,"[-0.15754, -0.029899, -0.183949, 0.236943, -0.101712, -0.193968, 0.046209, 0.112553, -0.066645, -0.244242, -0.011693, -0.335752, 0.025223, 0.134083, -0.088562, -0.244217, -0.01458, -0.329732, -0.391677, 0.096485, 0.117665, 0.109522, 0.127115, 0.081593, 0.095008, 0.080343, 0.100138, 0.115608, 0.139006, 0.116685, 0.088801, 0.099185, 0.128393, 0.140657, 0.119805, 0.083148]"
COc1cc(C)c(Cl)c(C)c1C(C(=O)O)N1CCCC1,"[-0.127445, -0.199816, 0.218029, -0.300923, 0.132661, -0.366619, -0.001505, -0.123141, 0.090415, -0.378091, -0.099334, -0.047121, 0.651257, -0.543241, -0.546655, -0.198896, -0.020858, -0.128438, -0.132236, -0.02287, 0.109364, 0.096685, 0.099089, 0.122453, 0.120623, 0.124044, 0.118995, 0.124181, 0.113718, 0.122393, 0.079353, 0.419662, 0.049413, 0.058247, 0.070521, 0.069983, 0.071324, 0.072244, 0.041422, 0.061114]"
O=C(O)CCc1ccc(-c2ccccc2)n1NC(=O)c1ccco1,"[-0.529565, 0.699685, -0.575985, -0.299573, -0.156256, 0.098617, -0.255979, -0.236998, 0.038974, 0.043131, -0.122723, -0.089895, -0.102394, -0.087227, -0.138401, 0.059926, -0.347741, 0.486946, -0.514257, 0.055668, -0.149487, -0.195981, 0.060237, -0.122651, 0.423271, 0.122155, 0.129667, 0.094096, 0.107509, 0.134224, 0.135173, 0.100641, 0.10462, 0.103042, 0.105466, 0.106162, 0.296869, 0.140689, 0.149752, 0.128595]"
c1csc(-c2nc(N3CCOCC3)nc(N3CCOCC3)[o+]2)c1,"[-0.104848, -0.095356, 0.150399, -0.137753, 0.482615, -0.485566, 0.53372, -0.088946, -0.079886, 0.032119, -0.285336, 0.030372, -0.075624, -0.556534, 0.556198, -0.128955, -0.078836, 0.037934, -0.281823, 0.027956, -0.068653, -0.249288, -0.039069, 0.151118, 0.17549, 0.102869, 0.098069, 0.061355, 0.094223, 0.063491, 0.094724, 0.104197, 0.097107, 0.098331, 0.098023, 0.091145, 0.063243, 0.09631, 0.064441, 0.095977, 0.105924, 0.149121]"
NCCN1C(=O)SC(CCCc2ccccc2)C1=O,"[-0.700272, 0.051632, -0.045272, -0.211055, 0.461879, -0.461895, -0.123095, -0.095312, -0.139487, -0.123036, -0.171946, 0.109962, -0.160685, -0.095714, -0.11692, -0.09645, -0.161398, 0.514009, -0.475883, 0.279938, 0.280545, 0.07319, 0.06508, 0.093427, 0.094293, 0.128534, 0.089145, 0.094408, 0.075913, 0.079022, 0.08618, 0.082664, 0.108288, 0.101375, 0.102305, 0.101236, 0.105397]"
O=C(Nc1c2c(ccc1)cccc2)Nc1c[n+](C)ccc1,"[-0.542424, 0.693978, -0.460119, 0.184438, -0.01821, 0.07508, -0.147691, -0.083411, -0.178661, -0.129837, -0.095515, -0.085564, -0.145134, -0.458066, 0.255081, -0.098794, 0.198328, -0.266224, 0.001615, -0.090185, -0.108089, 0.326391, 0.115585, 0.115944, 0.132064, 0.114848, 0.111808, 0.110392, 0.096334, 0.322886, 0.151715, 0.147746, 0.147087, 0.151161, 0.138706, 0.15494, 0.161796]"
Cc1cc(C(C)N2C3CCCC2CC(N)C3)c(C)o1,"[-0.402955, 0.268081, -0.318055, -0.101604, 0.159403, -0.380208, -0.276413, 0.137956, -0.18545, -0.102696, -0.183718, 0.126, -0.231037, 0.228926, -0.730694, -0.255799, 0.207144, -0.39636, -0.222889, 0.127217, 0.128518, 0.135178, 0.140494, 0.045222, 0.106711, 0.109857, 0.110627, 0.043264, 0.071007, 0.063689, 0.058111, 0.064247, 0.064799, 0.071808, 0.037759, 0.08042, 0.077195, 0.033521, 0.278877, 0.27627, 0.075369, 0.074351, 0.132534, 0.125712, 0.127613]"
Cc1nccnc1S(=O)(=O)NCC1CCCN1,"[-0.415218, 0.30376, -0.318629, 0.07346, 0.0422, -0.240513, -0.051089, 1.142737, -0.556488, -0.577398, -0.535114, -0.015172, 0.146833, -0.178769, -0.146821, 0.019754, -0.478623, 0.144898, 0.146347, 0.132246, 0.105953, 0.110457, 0.327615, 0.066846, 0.077294, 0.03876, 0.072184, 0.071036, 0.069125, 0.067563, 0.064722, 0.048366, 0.241677]"
COC(=O)c1sc2c(c1N)CN(C(=O)OC(C)(C)C)C2,"[-0.122477, -0.25947, 0.575947, -0.555636, -0.330207, 0.046868, -4.1e-05, -0.094996, 0.293601, -0.608993, -0.020848, -0.225724, 0.670094, -0.594836, -0.35754, 0.453998, -0.439663, -0.423129, -0.436845, -0.031664, 0.100422, 0.108531, 0.100193, 0.330278, 0.345223, 0.088631, 0.08173, 0.123672, 0.128838, 0.122774, 0.122255, 0.121183, 0.121778, 0.127617, 0.127725, 0.122795, 0.09098, 0.096936]"
Cc1ccc(-c2ncc(CN3CCCC3(C)CO)s2)o1,"[-0.412172, 0.309213, -0.278921, -0.206227, 0.135578, 0.110856, -0.349855, -0.032419, -0.019054, -0.0582, -0.243196, -0.012882, -0.135488, -0.188897, 0.215443, -0.409431, 0.032004, -0.52671, 0.011659, -0.180523, 0.134727, 0.146081, 0.13466, 0.151786, 0.14754, 0.119763, 0.079079, 0.083081, 0.059511, 0.044699, 0.080345, 0.073522, 0.089667, 0.080484, 0.110446, 0.119286, 0.118674, 0.074512, 0.043795, 0.347566]"
P1(=O)(O)OC2C(OC(n3c4ncnc(N)c4nc3)CC2O)CO1,"[1.479354, -0.799229, -0.692398, -0.450957, 0.106803, 0.075015, -0.313997, 0.305924, -0.137645, 0.277278, -0.486808, 0.277393, -0.512606, 0.439294, -0.632316, -0.055912, -0.397248, 0.146939, -0.316012, 0.200686, -0.541986, 0.056955, -0.459577, 0.455894, 0.085044, 0.068428, 0.058548, 0.078131, 0.355094, 0.346611, 0.121239, 0.115476, 0.123929, 0.05508, 0.381334, 0.085309, 0.10093]"
COc1cc2c(cc1OCC1CCN(C)C1)N=C(N)C21CCC1,"[-0.130061, -0.22522, 0.096901, -0.227587, -0.060493, 0.199996, -0.295711, 0.159804, -0.231535, 0.030213, -0.019017, -0.176059, -0.026866, -0.19581, -0.228043, -0.061417, -0.560117, 0.424008, -0.645452, 0.046007, -0.169327, -0.129782, -0.168842, 0.103441, 0.089747, 0.084693, 0.122789, 0.139664, 0.065157, 0.059302, 0.058094, 0.072552, 0.081384, 0.071067, 0.051637, 0.075205, 0.093794, 0.094286, 0.056171, 0.075558, 0.347381, 0.351092, 0.091968, 0.083756, 0.07699, 0.072108, 0.083249, 0.093322]"
O=C1[N+](c2ncccc2)=C2C=CC=NC2C(O)=C1CCC,"[-0.40071, 0.497318, -0.140735, 0.298062, -0.369792, 0.117432, -0.124192, -0.010537, -0.174913, 0.288672, -0.137507, -0.013496, 0.144036, -0.29282, -0.033001, 0.310048, -0.390583, -0.21407, -0.12569, -0.071039, -0.326183, 0.106431, 0.134563, 0.131344, 0.148554, 0.148531, 0.154766, 0.120172, 0.182219, 0.402413, 0.096347, 0.093894, 0.068546, 0.070475, 0.103998, 0.105066, 0.10238]"
Cc1ccc2c(c1)NCC(=O)N2C(C)C(=O)c1ccccc1,"[-0.370203, 0.161545, -0.194354, -0.163909, 0.080623, 0.153691, -0.275463, -0.381627, -0.099217, 0.506192, -0.546475, -0.180861, 0.055439, -0.382551, 0.390437, -0.431604, -0.015864, -0.112536, -0.090086, -0.092994, -0.091093, -0.116486, 0.114947, 0.115537, 0.115784, 0.10737, 0.099381, 0.123928, 0.2925, 0.110249, 0.085576, 0.108291, 0.120756, 0.117847, 0.129913, 0.110915, 0.110273, 0.108283, 0.110269, 0.115576]"
CC(C)CN(CCN(C)C)C(=N)C1CCCCC1,"[-0.36388, 0.091298, -0.359779, -0.061804, -0.190071, -0.031016, -0.05839, -0.148583, -0.222526, -0.226633, 0.392092, -0.711941, -0.062764, -0.151244, -0.121878, -0.120325, -0.116571, -0.152308, 0.105678, 0.102367, 0.106263, 0.049988, 0.107469, 0.103369, 0.10094, 0.063109, 0.071554, 0.06941, 0.061939, 0.04481, 0.070553, 0.094575, 0.073405, 0.101177, 0.093724, 0.075825, 0.095906, 0.286668, 0.06927, 0.076216, 0.068284, 0.063559, 0.064744, 0.063246, 0.062705, 0.066556, 0.066069, 0.063282, 0.073663]"
O1c2c(O)c(O)ccc2C2c3c(O)c(O)ccc3CC2(O)C1,"[-0.245771, 0.080227, 0.098352, -0.460635, 0.214949, -0.4784, -0.273158, -0.135965, -0.041495, -0.095739, -0.082745, 0.165747, -0.448576, 0.181672, -0.506852, -0.240786, -0.161763, 0.053057, -0.269676, 0.302046, -0.590086, -0.00818, 0.395778, 0.398703, 0.124927, 0.110499, 0.091793, 0.392597, 0.411054, 0.125799, 0.112505, 0.109657, 0.105434, 0.392591, 0.079394, 0.093047]"
[S+](O)(c1nc2c([nH]1)cccc2)Cc1c(N)c(C)cc(C)c1,"[0.597802, -0.617856, 0.18218, -0.418389, 0.1462, 0.156282, -0.323063, -0.185009, -0.076968, -0.102331, -0.146548, -0.244347, 0.054055, 0.073163, -0.463619, 0.104439, -0.375146, -0.21864, 0.187551, -0.380598, -0.207164, 0.420257, 0.355308, 0.132265, 0.11595, 0.117445, 0.131001, 0.155565, 0.164651, 0.327443, 0.31102, 0.137561, 0.126824, 0.124826, 0.125111, 0.125353, 0.126463, 0.12933, 0.131634]"
COC(OC)(OC)C1(c2ccccc2)CCOCC1,"[-0.11265, -0.317233, 0.540041, -0.315741, -0.114069, -0.326989, -0.117058, -0.019679, 0.066142, -0.140603, -0.099851, -0.111471, -0.096727, -0.134373, -0.217011, 0.069756, -0.309292, 0.069687, -0.211826, 0.097496, 0.096485, 0.079669, 0.080917, 0.08399, 0.096938, 0.10484, 0.091108, 0.085628, 0.099453, 0.101232, 0.100819, 0.100608, 0.10721, 0.096377, 0.0805, 0.037661, 0.067115, 0.042029, 0.067884, 0.088558, 0.092431]"
COC(=O)c1cc(NC(C)=O)c(Cl)c(NC(C)=O)c1,"[-0.123089, -0.245967, 0.569271, -0.519851, -0.045176, -0.174585, 0.187357, -0.451679, 0.654884, -0.484011, -0.575324, -0.019964, -0.049004, 0.188126, -0.458205, 0.63885, -0.485554, -0.581962, -0.169305, 0.104931, 0.104557, 0.110977, 0.129506, 0.310864, 0.161069, 0.146206, 0.159434, 0.324193, 0.163779, 0.137357, 0.153244, 0.139072]"
Oc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2cccnc12,"[-0.438331, 0.250386, -0.097077, -0.015682, -0.485684, 0.691383, -0.226356, -0.211832, -0.23829, 0.705461, -0.214794, -0.234085, -0.238688, -0.10328, -0.168035, 0.054384, -0.07357, -0.145692, 0.116261, -0.360675, 0.081678, 0.383849, 0.407427, 0.111446, 0.117428, 0.118821, 0.122685, 0.090865]"
CC1CN2C=NC(N3CCN(C(=O)NCc4ccco4)CC3)=CC2=N1,"[-0.384772, 0.214724, -0.092044, -0.089589, 0.221294, -0.482699, 0.357435, -0.145629, -0.034131, -0.034195, -0.258676, 0.613605, -0.597654, -0.452404, -0.033811, 0.187201, -0.24819, -0.203483, 0.012874, -0.172073, -0.044295, -0.037639, -0.445923, 0.36853, -0.575038, 0.107738, 0.111872, 0.112553, 0.042539, 0.08702, 0.090251, 0.100054, 0.074976, 0.094253, 0.08055, 0.071177, 0.290503, 0.109882, 0.09716, 0.149704, 0.14088, 0.111816, 0.105391, 0.073624, 0.089619, 0.072364, 0.142654]"
CN(C)C(=O)N1CCC2(CC1)NCCn1c(-c3ccnn3C)cnc12,"[-0.207148, -0.226049, -0.21033, 0.572291, -0.598753, -0.198919, -0.014409, -0.209005, 0.198908, -0.215959, 0.002579, -0.46381, -0.012011, -0.056827, -0.04844, 0.017462, 0.058385, -0.287933, -0.012194, -0.347602, 0.188323, -0.246779, -0.082538, -0.427086, 0.202953, 0.087632, 0.102905, 0.101646, 0.105982, 0.083325, 0.103218, 0.083043, 0.067946, 0.099315, 0.094453, 0.105424, 0.097986, 0.064368, 0.082522, 0.252018, 0.080205, 0.088773, 0.08916, 0.08329, 0.144719, 0.118676, 0.116299, 0.134221, 0.115653, 0.122111]"
NC(=O)c1oc2ccccc2c1NC(=O)C1CC1c1ccccc1F,"[-0.684294, 0.563295, -0.578963, -0.067484, -0.177983, 0.217625, -0.205769, -0.075119, -0.124679, -0.105008, -0.071362, 0.156733, -0.382194, 0.564144, -0.511855, -0.186106, -0.233853, -0.02754, -0.029766, -0.126299, -0.121636, -0.076732, -0.233902, 0.243184, -0.148256, 0.360112, 0.339423, 0.136793, 0.108195, 0.108484, 0.126809, 0.299635, 0.119225, 0.127464, 0.127997, 0.097649, 0.114597, 0.108037, 0.109825, 0.139575]"
CCC(C)NCc1cccn(CC2CCCO2)c1=O,"[-0.322034, -0.126467, 0.202951, -0.40698, -0.449944, -0.005253, -0.077183, -0.058768, -0.217944, 0.032831, -0.075407, -0.113906, 0.184327, -0.191319, -0.153116, 0.067277, -0.314136, 0.441056, -0.571211, 0.087816, 0.091755, 0.095497, 0.068556, 0.06837, 0.038746, 0.10379, 0.107417, 0.104832, 0.237593, 0.068157, 0.05527, 0.118787, 0.124278, 0.105889, 0.092079, 0.10584, 0.038799, 0.083704, 0.090274, 0.079343, 0.079598, 0.058136, 0.0507]"
COc1cccc(N2CCC(=O)N2CCCN(C)C)c1,"[-0.13046, -0.225162, 0.280628, -0.268032, -0.05902, -0.244299, 0.179616, -0.103301, -0.023861, -0.283103, 0.525002, -0.574639, -0.1176, -0.034017, -0.175411, -0.020207, -0.14273, -0.234089, -0.226732, -0.340413, 0.101245, 0.103165, 0.111034, 0.129856, 0.108875, 0.121785, 0.076657, 0.089468, 0.139502, 0.135178, 0.079978, 0.073285, 0.083775, 0.081837, 0.072003, 0.044405, 0.096636, 0.075714, 0.098769, 0.101794, 0.076916, 0.094967, 0.120985]"
Cc1cc(O)c(Br)c(C)c1NC(=O)c1ccccc1,"[-0.362434, 0.119133, -0.279147, 0.288571, -0.480162, -0.105842, -0.094946, 0.072804, -0.361175, 0.079834, -0.42523, 0.530681, -0.542655, -0.045159, -0.121422, -0.092199, -0.092998, -0.089479, -0.110853, 0.115348, 0.118479, 0.129729, 0.145272, 0.38381, 0.121742, 0.127301, 0.120264, 0.305581, 0.107249, 0.108901, 0.104541, 0.10809, 0.116369]"
CC(C)CCc1[nH]nc(C(=O)O)c1Br,"[-0.363024, 0.123847, -0.366532, -0.151215, -0.183978, 0.146365, -0.117488, -0.235855, -0.029179, 0.649296, -0.556193, -0.534295, -0.081128, -0.036405, 0.087157, 0.107539, 0.103459, 0.039681, 0.1029, 0.100169, 0.104289, 0.067805, 0.080839, 0.098808, 0.100824, 0.318544, 0.42377]"
O=S(=O)(CC(F)(F)F)N1CCCn2cncc2C1,"[-0.550996, 1.162448, -0.550925, -0.535568, 0.820147, -0.244806, -0.241721, -0.249723, -0.308197, -0.01583, -0.184438, -0.026146, -0.027283, 0.074139, -0.408457, -0.092418, 0.041887, -0.063521, 0.170296, 0.206166, 0.095959, 0.085535, 0.08547, 0.107399, 0.09902, 0.083286, 0.119917, 0.126871, 0.103525, 0.117965]"
COCc1ncc(C(=O)Nc2ccccc2C#N)c(Cl)n1,"[-0.135731, -0.227479, -0.042233, 0.407784, -0.396499, 0.166119, -0.194017, 0.560127, -0.500495, -0.433761, 0.23535, -0.177608, -0.047157, -0.112454, -0.091649, -0.046868, 0.275295, -0.436248, 0.311323, -0.061615, -0.406506, 0.078673, 0.083407, 0.099103, 0.093426, 0.084343, 0.112013, 0.299495, 0.140043, 0.117273, 0.11871, 0.127836]"
CC1(C2=CCN(Cc3ccccc3)CC2)OCCO1,"[-0.45402, 0.460731, -0.039353, -0.166721, -0.019212, -0.201861, -0.075203, 0.084828, -0.155159, -0.096997, -0.114428, -0.097387, -0.13774, -0.020698, -0.16929, -0.342941, 0.04076, 0.03704, -0.347337, 0.131877, 0.131466, 0.13173, 0.107362, 0.051998, 0.073592, 0.080812, 0.052095, 0.104177, 0.100946, 0.101719, 0.102215, 0.102381, 0.065713, 0.044565, 0.086871, 0.088952, 0.070471, 0.057534, 0.073957, 0.054553]"
O=C(OC)C1=NN(c2ccccc2)C2=CNc3c(cccc3C)N12,"[-0.47486, 0.553619, -0.234046, -0.125389, 0.155728, -0.322193, -0.03007, 0.170349, -0.1763, -0.079971, -0.129072, -0.077368, -0.191573, 0.149489, -0.159947, -0.313991, 0.095049, 0.112833, -0.193889, -0.105718, -0.170666, 0.068105, -0.364894, -0.130054, 0.119886, 0.113601, 0.108813, 0.120077, 0.107874, 0.103236, 0.105672, 0.101778, 0.130703, 0.275194, 0.11064, 0.108303, 0.109896, 0.115892, 0.126982, 0.116281]"
Cc1nc2ccccn2c1CNC1CCCC1C#N,"[-0.374323, 0.204771, -0.536551, 0.284161, -0.195453, -0.08083, -0.174948, 0.001668, 0.012524, -0.039087, -0.019323, -0.454919, 0.143109, -0.193654, -0.115231, -0.147082, -0.029727, 0.293879, -0.489531, 0.119442, 0.120702, 0.134915, 0.137841, 0.112959, 0.125921, 0.105643, 0.067244, 0.078191, 0.246683, 0.060853, 0.085272, 0.08579, 0.073505, 0.076835, 0.086768, 0.084093, 0.107894]"
O=c1n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(C#C)cc(=O)[nH]1,"[-0.574761, 0.658832, -0.246846, 0.236474, -0.338193, 0.122112, 0.060139, -0.534517, 0.121327, -0.561317, 0.102479, -0.542521, 0.292193, -0.061759, -0.216628, -0.376875, 0.604409, -0.551251, -0.490825, 0.072625, 0.056054, 0.053511, 0.07034, 0.382101, 0.047445, 0.380955, 0.075122, 0.385, 0.245799, 0.169877, 0.358699]"
CN1C(C(=O)N2CCCCCC2)CC(c2ccco2)NS1(=O)=O,"[-0.207607, -0.309713, 0.02913, 0.442068, -0.517887, -0.178297, -0.025962, -0.146245, -0.12631, -0.127492, -0.138945, -0.020626, -0.223292, 0.12591, 0.167583, -0.24126, -0.203926, 0.010811, -0.163644, -0.558391, 1.245257, -0.572523, -0.578587, 0.099344, 0.124554, 0.10708, 0.069786, 0.066317, 0.06331, 0.088755, 0.076228, 0.071591, 0.065779, 0.075699, 0.062725, 0.073857, 0.076467, 0.08118, 0.066702, 0.108325, 0.120717, 0.084808, 0.148358, 0.141467, 0.114468, 0.332433]"
C=CC(=C)CN1Cc2cccc3[nH]c(=O)n(c23)C[C@@H]1C,"[-0.326032, -0.084063, 0.1354, -0.385431, -0.079259, -0.224867, -0.05921, 0.015882, -0.188759, -0.109585, -0.212396, 0.157487, -0.429306, 0.619578, -0.635893, -0.17919, 0.039969, -0.063343, 0.144284, -0.391499, 0.13511, 0.137946, 0.106254, 0.126484, 0.138226, 0.063981, 0.094191, 0.06417, 0.090808, 0.114438, 0.110144, 0.135911, 0.35532, 0.076589, 0.092689, 0.058918, 0.119405, 0.110659, 0.124989]"
O=C(NO)/C=C/c1nnn(C(/C=C/c2ccccc2)C(C)(C)C)c1,"[-0.555579, 0.513862, -0.252392, -0.396009, -0.250152, -0.055893, 0.112198, -0.256807, -0.111314, 0.124483, 0.033252, -0.143073, -0.128841, 0.105413, -0.142685, -0.095825, -0.105101, -0.097969, -0.149824, 0.227293, -0.394976, -0.3828, -0.384867, -0.142092, 0.298013, 0.377151, 0.132487, 0.125985, 0.082014, 0.10725, 0.109341, 0.107023, 0.105705, 0.104534, 0.105998, 0.109852, 0.108603, 0.108045, 0.120566, 0.105093, 0.116843, 0.108339, 0.104838, 0.111068, 0.118435, 0.162514]"
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NO)[C@H]2SC1,"[-0.49819, 0.687372, -0.549474, -0.297249, 0.006078, 0.071676, -0.056446, 0.620319, -0.514967, -0.533301, -0.172251, 0.470854, -0.447326, -0.026463, -0.208177, -0.43093, 0.044922, -0.129039, -0.185939, 0.158828, 0.152399, 0.160524, 0.100235, 0.098456, 0.384019, 0.108038, 0.25003, 0.367994, 0.099076, 0.124378, 0.144554]"
Brc1c(O)c(=O)c(O)c(O)c(Br)c1,"[-0.079641, 0.02377, 0.184935, -0.434926, 0.241016, -0.509524, 0.08504, -0.464028, 0.210808, -0.43795, 0.035848, -0.076212, -0.140283, 0.402329, 0.413619, 0.410251, 0.134948]"
Cc1nc2sc(C)c(-c3cc(F)ccc3F)n2c1C(=O)O,"[-0.386984, 0.278238, -0.474362, 0.224272, 0.044849, 0.013885, -0.348537, 0.076449, -0.043269, -0.237861, 0.279244, -0.167778, -0.191476, -0.189551, 0.277336, -0.152023, -0.034796, -0.154484, 0.615345, -0.548438, -0.53426, 0.131784, 0.131506, 0.133256, 0.132941, 0.133063, 0.134529, 0.149341, 0.144174, 0.14588, 0.417728]"
COC(=O)CC(C)S(=O)(=O)c1ccccc1Br,"[-0.125798, -0.265169, 0.63362, -0.53059, -0.300491, -0.057493, -0.36146, 1.048767, -0.594056, -0.56979, -0.148704, -0.060951, -0.092865, -0.042517, -0.135977, 0.115783, -0.085347, 0.102957, 0.11348, 0.10256, 0.14222, 0.139657, 0.107146, 0.134149, 0.119633, 0.11636, 0.125389, 0.12003, 0.120927, 0.128531]"
FC(F)(F)C(=O)N1C(C(=O)OC)(C)C2c3c(cccc3)C1C(C)C2,"[-0.225088, 0.675367, -0.23117, -0.227348, 0.31838, -0.46197, -0.195274, 0.13177, 0.536212, -0.501345, -0.232799, -0.128989, -0.408213, -0.070554, 0.048641, 0.011895, -0.132402, -0.10306, -0.098237, -0.142608, 0.045564, 0.035497, -0.358005, -0.191666, 0.103728, 0.110345, 0.113098, 0.126885, 0.126607, 0.136824, 0.097703, 0.111846, 0.106378, 0.104892, 0.11291, 0.076038, 0.066389, 0.114564, 0.1092, 0.104143, 0.093519, 0.090333]"
COc1cc(C(O)C(CO)Oc2ccccc2OC)ccc1O,"[-0.124132, -0.198651, 0.156891, -0.25253, 0.00556, 0.160363, -0.534847, 0.105871, 0.069563, -0.548924, -0.278917, 0.139822, -0.187875, -0.121776, -0.103644, -0.211154, 0.159649, -0.202472, -0.129363, -0.150842, -0.230312, 0.200164, -0.482512, 0.092892, 0.096831, 0.096241, 0.132059, 0.053291, 0.381709, 0.049856, 0.082829, 0.056254, 0.369667, 0.122769, 0.10224, 0.100669, 0.123508, 0.096835, 0.090317, 0.088075, 0.10235, 0.12417, 0.39751]"
COc1ccc(C(=O)N2CCCC(c3nccn3CC3CCC3)C2)o1,"[-0.123948, -0.207877, 0.406442, -0.348812, -0.14529, 0.036815, 0.418259, -0.54426, -0.184557, -0.015336, -0.141883, -0.141982, -0.057401, 0.240515, -0.452071, -0.058001, -0.147035, -0.015376, -0.073941, 0.019617, -0.169405, -0.126577, -0.167901, -0.05209, -0.209604, 0.114007, 0.10837, 0.108617, 0.171019, 0.156902, 0.065062, 0.059354, 0.077411, 0.088549, 0.080582, 0.075257, 0.063735, 0.112877, 0.125962, 0.08815, 0.086734, 0.053244, 0.074964, 0.081685, 0.070283, 0.071302, 0.077895, 0.072216, 0.092558, 0.084967]"
Clc1ccc(NC(=O)ON(C(=O)OCC)CC)cc1,"[-0.149025, 0.13837, -0.144267, -0.174018, 0.25365, -0.449022, 0.702208, -0.526773, -0.27885, -0.11186, 0.632189, -0.549298, -0.28359, 0.130948, -0.365724, 0.008912, -0.355505, -0.176494, -0.144947, 0.128347, 0.128966, 0.304463, 0.071156, 0.068382, 0.118617, 0.120409, 0.118, 0.088779, 0.083026, 0.121563, 0.108357, 0.115984, 0.134149, 0.132898]"
s1c(NC(=NOCC)N)nc(-c2cc(CNC(=O)C)ccc2)c1,"[0.036416, 0.329558, -0.414502, 0.504305, -0.379353, -0.15569, 0.104345, -0.367525, -0.704824, -0.461943, 0.186496, 0.054874, -0.187145, 0.073598, -0.00234, -0.446013, 0.633022, -0.614694, -0.473079, -0.15514, -0.089533, -0.124184, -0.30351, 0.332641, 0.056647, 0.057426, 0.115626, 0.11385, 0.113742, 0.33922, 0.343593, 0.114907, 0.071286, 0.065025, 0.304423, 0.148877, 0.145502, 0.146724, 0.111768, 0.108318, 0.106095, 0.161191]"
Cc1ccc(S(=O)(=O)n2nc(C)c(C#N)c2N)cc1,"[-0.388486, 0.201718, -0.152019, -0.052027, -0.130383, 1.137216, -0.515448, -0.563889, -0.164179, -0.35123, 0.274593, -0.391015, -0.278524, 0.32222, -0.491557, 0.391432, -0.642298, -0.064116, -0.151825, 0.132148, 0.125325, 0.129048, 0.124825, 0.116706, 0.142183, 0.139375, 0.137577, 0.358251, 0.355068, 0.123941, 0.12537]"
Brc1nc2c(ncnc2N)n1C1CCCC1,"[-0.02016, 0.272626, -0.434496, -0.038932, 0.269945, -0.475053, 0.27062, -0.51011, 0.434145, -0.639586, -0.137205, 0.166947, -0.183551, -0.120477, -0.114049, -0.184374, 0.078246, 0.346252, 0.357331, 0.065915, 0.086571, 0.07968, 0.055966, 0.071359, 0.072992, 0.067767, 0.087025, 0.074604]"
Cn1c(=O)ccn(CC(=O)N2CC(C)(C)Sc3ccccc32)c1=O,"[-0.207579, -0.178643, 0.532771, -0.536952, -0.3607, 0.091521, -0.109534, -0.160439, 0.488614, -0.536166, -0.174919, -0.097695, 0.21755, -0.392423, -0.401786, -0.127481, -0.006766, -0.138935, -0.095993, -0.107908, -0.150356, 0.132835, 0.565694, -0.55754, 0.125043, 0.121404, 0.116692, 0.163613, 0.128535, 0.129215, 0.113761, 0.099433, 0.099365, 0.129247, 0.128616, 0.118725, 0.123655, 0.119929, 0.129704, 0.117475, 0.110613, 0.108533, 0.12927]"
O=C1c2c(O)cccc2C2=C(C[C@@H](C(=C)C)O2)C1=O,"[-0.39673, 0.345243, -0.174833, 0.338376, -0.460005, -0.238889, -0.035273, -0.141267, 0.01301, 0.222495, -0.180902, -0.185425, 0.156759, 0.146476, -0.412255, -0.370343, -0.225774, 0.327717, -0.443963, 0.403802, 0.135127, 0.117935, 0.120948, 0.105957, 0.111837, 0.070426, 0.13944, 0.143081, 0.120254, 0.120804, 0.125973]"
Fc1c(=O)[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H](C#N)[C@H]2O)c1,"[-0.116272, 0.058294, 0.49461, -0.511749, -0.46461, 0.644468, -0.562339, -0.180744, 0.221084, -0.318445, 0.086957, 0.080019, -0.555202, 0.162718, -0.519698, -0.149769, 0.300295, -0.440088, 0.152156, -0.525862, -0.042, 0.357637, 0.083411, 0.07172, 0.048835, 0.08047, 0.357108, 0.061087, 0.393702, 0.129498, 0.063745, 0.390015, 0.14895]"
C=C(C)CNc1nc2nonc2nc1NCCOC,"[-0.405068, 0.181101, -0.379885, -0.015896, -0.339268, 0.303699, -0.431788, 0.227617, -0.278023, 0.069023, -0.273189, 0.22215, -0.418646, 0.302292, -0.351416, -0.005458, 0.033317, -0.248324, -0.136357, 0.142299, 0.14351, 0.125075, 0.121291, 0.119137, 0.083838, 0.088552, 0.278407, 0.293292, 0.092589, 0.081645, 0.052582, 0.057963, 0.080671, 0.079295, 0.103976]"
Clc1c2c(sc1C(=O)NN1CCOCC1)cccc2F,"[-0.061444, 0.090823, -0.120147, 0.04392, 0.081056, -0.177665, 0.527228, -0.505711, -0.368227, -0.055734, -0.106735, 0.042659, -0.295991, 0.046425, -0.104872, -0.158384, -0.049851, -0.243084, 0.287578, -0.151378, 0.278736, 0.069161, 0.099428, 0.054556, 0.082974, 0.054687, 0.081249, 0.090414, 0.076451, 0.127109, 0.117043, 0.147724]"
C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC(=O)[C@]13C[C@@H](O)[C@H](CC[C@@H]21)C3,"[-0.37666, 0.127116, -0.181311, -0.109242, -0.165998, 0.036342, -0.370817, 0.6421, -0.5603, -0.535761, -0.044732, -0.303277, 0.467653, -0.487342, 0.010471, -0.223081, 0.243608, -0.580421, -0.03967, -0.147422, -0.148172, -0.063617, -0.199995, 0.11373, 0.114928, 0.118576, 0.069616, 0.0753, 0.067782, 0.071146, 0.079858, 0.073835, 0.116377, 0.112688, 0.115585, 0.417859, 0.064773, 0.12816, 0.11472, 0.10707, 0.088022, 0.015684, 0.37183, 0.061448, 0.072039, 0.062892, 0.07475, 0.070334, 0.051593, 0.089592, 0.090348]"
CC(C)(C)OC(=O)NC12CCCC(C(=O)O)(C1)C2,"[-0.43618, 0.455813, -0.422242, -0.438153, -0.354247, 0.737316, -0.630834, -0.524134, 0.303116, -0.212759, -0.102717, -0.157359, 0.024298, 0.649224, -0.573046, -0.544408, -0.262535, -0.269414, 0.124048, 0.128379, 0.120803, 0.121185, 0.12272, 0.120443, 0.122614, 0.12435, 0.12927, 0.319676, 0.085401, 0.078468, 0.075339, 0.0679, 0.084942, 0.078964, 0.419167, 0.112007, 0.101295, 0.105711, 0.115578]"
NCc1cc(Br)nc(I)c1,"[-0.668469, 0.019699, 0.148539, -0.240875, 0.280429, -0.118241, -0.360039, 0.23073, -0.088978, -0.224313, 0.288687, 0.287085, 0.080828, 0.080106, 0.146154, 0.138659]"
CN(C)c1nc(Cl)c(C#N)c2c1CCN2Cc1ccccc1,"[-0.218928, -0.107352, -0.218999, 0.299093, -0.451069, 0.298155, -0.108373, -0.194825, 0.289856, -0.470094, 0.185359, -0.147636, -0.151505, -0.013081, -0.099438, -0.063229, 0.079466, -0.143308, -0.090192, -0.102502, -0.091547, -0.149794, 0.106698, 0.092628, 0.109221, 0.095121, 0.104379, 0.104169, 0.09513, 0.100066, 0.074302, 0.075103, 0.082623, 0.091222, 0.113049, 0.106327, 0.103826, 0.10615, 0.109931]"
N#Cc1cnc2sc(-c3ccccc3)cc2c1N,"[-0.462375, 0.288361, -0.152739, 0.099333, -0.381367, 0.165147, 0.031608, 0.018089, 0.064443, -0.134517, -0.086461, -0.094211, -0.092435, -0.131256, -0.195513, -0.097456, 0.300678, -0.607456, 0.107181, 0.109127, 0.106379, 0.104624, 0.108204, 0.110144, 0.135045, 0.34375, 0.343672]"
O=C1OC[C@@]2(O)c3c1c(OC)cc(O)c3C(=O)C=C2OC,"[-0.516658, 0.565495, -0.280291, -0.034826, 0.19355, -0.529506, 0.048831, -0.26798, 0.321114, -0.173728, -0.133765, -0.36639, 0.382797, -0.474862, -0.239571, 0.480079, -0.49029, -0.398957, 0.258116, -0.162498, -0.133071, 0.103819, 0.09686, 0.384517, 0.117586, 0.100179, 0.107032, 0.163745, 0.38757, 0.152115, 0.111769, 0.108119, 0.119101]"
Cc1occc1C(=O)n1cc(Br)cn1,"[-0.425091, 0.326078, -0.153639, 0.025792, -0.212573, -0.222828, 0.520265, -0.463542, 0.057834, -0.10455, -0.001496, -0.076207, -0.019871, -0.262885, 0.150836, 0.146298, 0.15132, 0.125828, 0.150063, 0.146077, 0.142291]"
O=C(O)c1ccccc1ON=Cc1c(Cl)cccc1Cl,"[-0.572665, 0.670964, -0.539507, -0.177595, -0.069676, -0.132571, -0.03823, -0.217896, 0.251402, -0.111541, -0.132005, 0.052744, -0.060285, 0.136546, -0.103616, -0.163929, -0.045181, -0.163245, 0.130751, -0.099055, 0.418517, 0.118775, 0.111722, 0.113815, 0.120191, 0.115923, 0.131275, 0.122617, 0.131753]"
Cc1nccnc1-c1cccc(-c2ccn(CC(O)C(F)(F)F)n2)c1,"[-0.404403, 0.243756, -0.338911, 0.041964, 0.035437, -0.318233, 0.123314, 0.043189, -0.135186, -0.086078, -0.122214, 0.056277, 0.140202, -0.279919, -0.081737, 0.178991, -0.105018, 0.042981, -0.519102, 0.711773, -0.238099, -0.250771, -0.249667, -0.362126, -0.167664, 0.128136, 0.13375, 0.133244, 0.096271, 0.096875, 0.111149, 0.107374, 0.10604, 0.146979, 0.137419, 0.120874, 0.112016, 0.099913, 0.395484, 0.115717]"
CC(=O)Nc1ccc(Cl)c(C(=O)NC(CF)Cc2ccccc2)c1,"[-0.479261, 0.644429, -0.600799, -0.456054, 0.226709, -0.154962, -0.141237, 0.112943, -0.111696, -0.078848, 0.542815, -0.548959, -0.443384, 0.127806, 0.05578, -0.189359, -0.22849, 0.103819, -0.152338, -0.08831, -0.110301, -0.094277, -0.156468, -0.187523, 0.157461, 0.154308, 0.142774, 0.326617, 0.125627, 0.135422, 0.296492, 0.078641, 0.060769, 0.064668, 0.0956, 0.102782, 0.112161, 0.101802, 0.102553, 0.10382, 0.104829, 0.14164]"
COC(=O)NC(C(=O)c1ccccc1)N1CCOCC1,"[-0.117816, -0.276173, 0.719887, -0.61643, -0.493231, 0.131978, 0.374748, -0.42777, -0.028301, -0.102041, -0.092348, -0.076522, -0.093689, -0.109972, -0.232652, -0.075268, 0.046328, -0.295605, 0.041316, -0.071689, 0.107995, 0.104206, 0.105559, 0.328405, 0.052097, 0.114157, 0.110035, 0.1049, 0.110805, 0.101898, 0.079401, 0.062822, 0.076356, 0.053451, 0.078295, 0.054126, 0.086941, 0.063803]"
CC(C)CCc1[nH]nc(C(=O)O)c1I,"[-0.369604, 0.133618, -0.369013, -0.159862, -0.187934, 0.175015, -0.109741, -0.268965, -0.021677, 0.639812, -0.52762, -0.530521, -0.133363, -0.003556, 0.106643, 0.102494, 0.101676, 0.044122, 0.102471, 0.106676, 0.102339, 0.07385, 0.069931, 0.099905, 0.097894, 0.319766, 0.405645]"
O1N=C(C)C2C1(C)Nc1ncnn1C2c1ccccc1,"[-0.2067, -0.234787, 0.236852, -0.397227, -0.201037, 0.432139, -0.44465, -0.483089, 0.419475, -0.524071, 0.157268, -0.35432, 0.008002, 0.071473, 0.040104, -0.145382, -0.088787, -0.10657, -0.085384, -0.129421, 0.140813, 0.144924, 0.141, 0.125421, 0.141994, 0.133063, 0.14061, 0.328114, 0.118789, 0.088074, 0.110619, 0.107234, 0.107022, 0.108341, 0.100093]"
Cc1ncsc1CCOc1c(N)c(C)nn1C,"[-0.386864, 0.203545, -0.364116, 0.013856, 0.018745, -0.056928, -0.176166, 0.07463, -0.24242, 0.125027, 0.004434, -0.61861, 0.140892, -0.364147, -0.411144, 0.085919, -0.22583, 0.119574, 0.126783, 0.132991, 0.137409, 0.119294, 0.104092, 0.066023, 0.069612, 0.275146, 0.306168, 0.131418, 0.117094, 0.119924, 0.109509, 0.124174, 0.119967]"
Cn1ccnc1-c1nccn1CC(C)(C)N1CCc2ccccc2C1,"[-0.224773, 0.067511, -0.146422, -0.053433, -0.392261, 0.171964, 0.177082, -0.415062, -0.054123, -0.121002, 0.03085, -0.125366, 0.282809, -0.401024, -0.421951, -0.255269, -0.021015, -0.190564, 0.067887, -0.159261, -0.10785, -0.113473, -0.153208, 0.035079, -0.051785, 0.121167, 0.112453, 0.113741, 0.13272, 0.116831, 0.117112, 0.129674, 0.088592, 0.089229, 0.117628, 0.114416, 0.116714, 0.121062, 0.11048, 0.117604, 0.068386, 0.051603, 0.090266, 0.090095, 0.105819, 0.101261, 0.102404, 0.108478, 0.080228, 0.056698]"
O=C(O)C1(S(=O)(=O)c2cc(Cl)ccc2Cl)CCC1,"[-0.530657, 0.650123, -0.533919, -0.128264, 1.043975, -0.564487, -0.545098, -0.141426, -0.135151, 0.155185, -0.117221, -0.108382, -0.127421, 0.134518, -0.058676, -0.153143, -0.122225, -0.162993, 0.428204, 0.150549, 0.137945, 0.143895, 0.109336, 0.105496, 0.087271, 0.086062, 0.089978, 0.106528]"
Cc1cc2n(n1)CC(CNC(c1nccn1C)C(C)C)CN2,"[-0.376309, 0.263077, -0.456968, 0.262333, 0.067307, -0.436807, -0.066869, -0.028817, -0.017186, -0.451932, 0.052105, 0.200783, -0.414471, -0.057575, -0.16151, 0.027626, -0.225631, 0.084693, -0.369482, -0.357492, -0.005949, -0.419622, 0.119479, 0.124027, 0.120428, 0.154535, 0.09288, 0.077445, 0.078428, 0.049553, 0.066586, 0.23376, 0.064102, 0.114171, 0.128418, 0.126853, 0.110327, 0.110467, 0.051823, 0.110792, 0.10227, 0.104521, 0.106293, 0.10674, 0.105169, 0.078459, 0.061176, 0.289992]"
CCNC(C)(C#N)CCOc1cc(F)cc(F)c1,"[-0.353101, 0.081684, -0.480149, 0.277479, -0.40664, 0.258301, -0.445044, -0.263475, 0.073431, -0.233512, 0.332833, -0.389759, 0.360928, -0.157421, -0.409225, 0.363835, -0.156124, -0.401927, 0.112822, 0.108871, 0.112367, 0.03776, 0.059977, 0.25606, 0.132008, 0.141898, 0.135102, 0.11256, 0.1008, 0.082733, 0.066071, 0.169803, 0.174298, 0.144756]"
O=C1O[C@H]([C@H]2OC(C)(C)OC2)C(OCC=C)=C1OCC=C,"[-0.504501, 0.520196, -0.306244, 0.064883, 0.140021, -0.358564, 0.54296, -0.474692, -0.461893, -0.345567, -0.001811, 0.11301, -0.180173, 0.071426, -0.070251, -0.32925, -0.078716, -0.208804, 0.065807, -0.063082, -0.341233, 0.099748, 0.067245, 0.129245, 0.133297, 0.132554, 0.13047, 0.132998, 0.133104, 0.083527, 0.065309, 0.087693, 0.084532, 0.108654, 0.139709, 0.138553, 0.073976, 0.081293, 0.105588, 0.142267, 0.136713]"
Cc1oc(C23CC4CC(CC(C4)C2)C3)cc1C(=O)N1CCOCC1,"[-0.407146, 0.2795, -0.192894, 0.167645, 0.12957, -0.199565, 0.042475, -0.161438, -0.01241, -0.362001, -0.103838, -0.153236, -0.163284, -0.375929, -0.286818, -0.193043, 0.498216, -0.577653, -0.175318, -0.061903, 0.045158, -0.309407, 0.046553, -0.062933, 0.14288, 0.131615, 0.137881, 0.081497, 0.083555, 0.058518, 0.085247, 0.084299, 0.080304, 0.132092, 0.129976, 0.091603, 0.092325, 0.107986, 0.091748, 0.086295, 0.113443, 0.115033, 0.144893, 0.095105, 0.07828, 0.079454, 0.052684, 0.055187, 0.073714, 0.07221, 0.091874]"
O=C1[N+](CC2CCCCC2)=C2N(C(=O)C1CC)C=CC=C2,"[-0.458646, 0.528007, -0.173451, -0.066284, 0.00144, -0.164938, -0.118542, -0.126751, -0.123366, -0.154429, 0.341669, -0.106566, 0.560585, -0.40138, -0.228632, -0.070487, -0.337012, 0.091847, -0.136235, 0.06386, -0.213317, 0.105465, 0.106673, 0.064621, 0.077025, 0.066809, 0.070124, 0.068867, 0.065605, 0.069244, 0.070095, 0.066714, 0.075604, 0.080283, 0.183714, 0.090499, 0.092192, 0.102954, 0.110018, 0.113243, 0.146399, 0.155023, 0.151314, 0.160143]"
Cn1c(-c2ccncc2)nnc1-c1noc(CN)n1,"[-0.218824, 0.002111, 0.206016, 0.066858, -0.160337, 0.103505, -0.339112, 0.103796, -0.180007, -0.285441, -0.245573, 0.159833, 0.26103, -0.260458, -0.07864, 0.402513, -0.026594, -0.676512, -0.467677, 0.124416, 0.125396, 0.126457, 0.130088, 0.091487, 0.089794, 0.13048, 0.119803, 0.091582, 0.303968, 0.300042]"
S1C(=O)NC(=O)C1Cc1cc2c(cc1)OCC1(C2)CCCCC1,"[-0.108071, 0.518762, -0.474741, -0.475981, 0.579821, -0.508581, -0.100685, -0.183939, 0.074948, -0.191342, 0.000698, 0.203739, -0.207719, -0.146107, -0.247187, 0.015016, 0.107593, -0.215008, -0.177703, -0.126149, -0.123123, -0.12407, -0.178117, 0.366917, 0.127936, 0.102438, 0.105432, 0.116858, 0.127657, 0.106186, 0.06642, 0.072105, 0.088577, 0.093978, 0.079541, 0.073178, 0.06913, 0.067363, 0.065025, 0.066651, 0.068419, 0.070123, 0.076097, 0.077914]"
COc1c(Cl)c(O)c(CN)c(OC)c1Cl,"[-0.129853, -0.226356, 0.162377, -0.096617, -0.072165, 0.23713, -0.454811, -0.141803, 0.066067, -0.684991, 0.163402, -0.219317, -0.128508, -0.075439, -0.071353, 0.115413, 0.089704, 0.089152, 0.38501, 0.080691, 0.064982, 0.276076, 0.279989, 0.110179, 0.092353, 0.088687]"
COCCNC(=O)C(O)C(C)c1ccc(C)cc1,"[-0.133026, -0.264225, 0.038187, 0.001684, -0.403849, 0.478919, -0.579111, 0.109087, -0.529074, -0.025541, -0.36135, 0.064476, -0.144137, -0.161156, 0.148216, -0.375247, -0.163188, -0.150244, 0.077508, 0.07815, 0.099616, 0.05289, 0.05258, 0.087253, 0.082499, 0.295344, 0.081838, 0.363489, 0.076475, 0.108263, 0.127053, 0.103283, 0.099583, 0.107796, 0.116241, 0.116109, 0.115758, 0.103751, 0.104105]"
Cc1ccc(S(=O)(=O)C2(C(=O)N(C)C)CCC2)cc1,"[-0.381954, 0.18936, -0.153872, -0.067374, -0.112732, 1.015611, -0.58247, -0.573064, -0.100336, 0.453034, -0.542756, -0.070202, -0.220581, -0.231071, -0.16217, -0.123337, -0.16851, -0.072902, -0.15445, 0.123283, 0.123881, 0.128948, 0.1203, 0.121642, 0.103408, 0.117426, 0.105383, 0.103211, 0.110093, 0.112199, 0.086573, 0.109862, 0.07838, 0.086189, 0.103061, 0.086101, 0.119344, 0.120492]"
CCc1nc(CNC(=O)CC2C=NC3C=CC=CN23)cc(=O)[nH]1,"[-0.313357, -0.184571, 0.450411, -0.511586, 0.29623, -0.037595, -0.401848, 0.569967, -0.572456, -0.326697, 0.105225, 0.088053, -0.378682, 0.253306, -0.206279, -0.070324, -0.23952, 0.013208, -0.1903, -0.38878, 0.58798, -0.594401, -0.405312, 0.112574, 0.102675, 0.11597, 0.110121, 0.106242, 0.118224, 0.091476, 0.299393, 0.118757, 0.133234, 0.07632, 0.117103, 0.04529, 0.115234, 0.106598, 0.111111, 0.095061, 0.154942, 0.327008]"
CCN1c2ccccc2C(=O)NC12CCN(C(=O)c1ccccc1)CC2,"[-0.355644, 0.03351, -0.223501, 0.202697, -0.22978, -0.05097, -0.157383, -0.068883, -0.165902, 0.553138, -0.584724, -0.501985, 0.363824, -0.248201, -0.013931, -0.17842, 0.474557, -0.561057, -0.024744, -0.123611, -0.090604, -0.100255, -0.090649, -0.118866, 0.0038, -0.269557, 0.112866, 0.114991, 0.110697, 0.065952, 0.06769, 0.114386, 0.106103, 0.107286, 0.112893, 0.315532, 0.115853, 0.11034, 0.058597, 0.083504, 0.114734, 0.108197, 0.105831, 0.106925, 0.112536, 0.067998, 0.089877, 0.119565, 0.104786]"
Cn1c(-c2ccoc2)c(C2CCCC2)c2ccc(C(=O)O)cc12,"[-0.213892, -0.011382, 0.069553, -0.020761, -0.239516, 0.027435, -0.127168, -0.004287, -0.106929, 0.042356, -0.14979, -0.120588, -0.119497, -0.155987, -0.030286, -0.114176, -0.154757, -0.096624, 0.641511, -0.546108, -0.546941, -0.172982, 0.100997, 0.115392, 0.112068, 0.112101, 0.151016, 0.120367, 0.130284, 0.054477, 0.067485, 0.059698, 0.063404, 0.056962, 0.064271, 0.064012, 0.070244, 0.063504, 0.10839, 0.104818, 0.40819, 0.123135]"
CCCN(C(=O)NCc1nnc2n1CCC2)C1C2CCOC2C1(C)C,"[-0.322782, -0.115774, -0.023527, -0.24766, 0.613169, -0.60497, -0.444158, -0.031314, 0.223593, -0.321613, -0.344623, 0.267213, -0.096714, -0.008239, -0.125313, -0.197495, 0.063568, -0.081427, -0.178548, 0.070578, -0.308643, 0.114818, 0.125384, -0.377938, -0.382185, 0.103701, 0.103131, 0.102389, 0.074847, 0.076154, 0.065796, 0.083313, 0.275425, 0.086295, 0.11544, 0.080051, 0.084851, 0.087957, 0.087073, 0.111974, 0.109871, 0.052284, 0.075957, 0.088459, 0.081882, 0.041276, 0.058297, 0.046666, 0.098605, 0.11606, 0.105618, 0.095962, 0.111948, 0.113317]"
Cc1nn(C)c(Cl)c1I,"[-0.378779, 0.234061, -0.37045, 0.170527, -0.244207, 0.106811, -0.056317, -0.20877, -0.030392, 0.128245, 0.127985, 0.136759, 0.121004, 0.120735, 0.142788]"
Nc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1,"[-0.683087, 0.542685, -0.541747, 0.17132, -0.17462, -0.11091, -0.114595, -0.185094, 0.112116, -0.344783, 1.144513, -0.543385, -0.515165, -0.129678, -0.045378, -0.147638, 0.179717, -0.111008, -0.146284, -0.041772, 0.352199, 0.344498, 0.12419, 0.104287, 0.104867, 0.12381, 0.127434, 0.143844, 0.145198, 0.114468]"
NC(c1c(F)ccc(Br)c1F)C1CC1,"[-0.695204, 0.196376, -0.16563, 0.286999, -0.148591, -0.231924, -0.086452, -0.031156, -0.101946, 0.220466, -0.134578, -0.054183, -0.239646, -0.23788, 0.284289, 0.285119, 0.037676, 0.14597, 0.130269, 0.089409, 0.111904, 0.112, 0.113578, 0.113132]"
O=S(=O)(Oc1cccc(F)c1)c1c(F)cccc1F,"[-0.537406, 1.241236, -0.538334, -0.369109, 0.319141, -0.231397, -0.036185, -0.258974, 0.333261, -0.162086, -0.35348, -0.358935, 0.34785, -0.129897, -0.250417, 0.009204, -0.245149, 0.34494, -0.130458, 0.139, 0.114433, 0.143391, 0.168345, 0.157932, 0.126097, 0.156999]"
CCNCCNC(=O)c1c(O)n(C2CC2)c2c(c1=O)CCCC2,"[-0.35622, 0.069928, -0.464131, -0.015102, 0.004426, -0.372847, 0.568382, -0.625507, -0.423171, 0.453119, -0.491123, -0.125694, 0.096573, -0.23746, -0.256938, 0.163744, -0.150512, 0.391058, -0.549532, -0.127815, -0.130684, -0.111981, -0.190209, 0.101535, 0.108034, 0.106827, 0.032501, 0.054448, 0.241005, 0.071432, 0.052233, 0.086733, 0.067652, 0.321842, 0.385072, 0.084851, 0.126356, 0.129957, 0.131652, 0.124836, 0.077922, 0.076829, 0.074867, 0.072696, 0.075826, 0.075179, 0.102175, 0.099235]"
NCC(O)c1noc2ccc(Br)cc12,"[-0.672938, -0.011409, 0.196184, -0.533358, 0.123614, -0.248883, -0.08538, 0.196673, -0.166951, -0.113348, 0.095409, -0.136649, -0.142497, -0.050255, 0.298953, 0.293134, 0.058803, 0.083593, 0.051652, 0.352559, 0.144319, 0.127072, 0.139704]"
CC1(C)C(=O)C2(CCCCC2)C(=O)OC1c1ccccn1,"[-0.374662, 0.063492, -0.372213, 0.399471, -0.405728, -0.098564, -0.140764, -0.120178, -0.122088, -0.126131, -0.144106, 0.571272, -0.52013, -0.298192, 0.081852, 0.205286, -0.164837, -0.036286, -0.153296, 0.093567, -0.367652, 0.119719, 0.119873, 0.118219, 0.123719, 0.118385, 0.131396, 0.08337, 0.096015, 0.075266, 0.077598, 0.068904, 0.066841, 0.072922, 0.068963, 0.082224, 0.088074, 0.069958, 0.123671, 0.116085, 0.119729, 0.088954]"
O=C1CC(C(=O)OCc2ccc(OC(F)(F)F)cc2)C1,"[-0.473508, 0.534805, -0.298276, -0.096344, 0.599397, -0.540391, -0.298583, 0.02731, 0.054732, -0.111327, -0.196648, 0.275056, -0.406789, 0.973084, -0.267697, -0.257794, -0.261179, -0.189422, -0.110522, -0.294439, 0.136806, 0.137605, 0.102383, 0.084617, 0.084537, 0.118246, 0.136824, 0.14367, 0.118917, 0.13782, 0.13711]"
S=C1N(CCCCc2ccccc2)C(=O)CN1C,"[-0.492329, 0.306857, -0.171533, -0.00842, -0.156596, -0.111517, -0.173084, 0.110145, -0.160161, -0.09548, -0.11881, -0.094317, -0.164453, 0.519847, -0.50439, -0.175999, -0.071342, -0.207725, 0.086812, 0.08132, 0.083984, 0.078596, 0.076243, 0.073894, 0.085642, 0.083202, 0.103883, 0.10058, 0.100283, 0.100937, 0.107905, 0.132293, 0.136236, 0.110377, 0.10603, 0.121089]"
Brc1cc2c(s1)NCC2C1CCOCC1,"[-0.087275, -0.024981, -0.198404, -0.062006, 0.110907, 0.018705, -0.380868, 0.003426, -0.030241, 0.011586, -0.197685, 0.070857, -0.310517, 0.075925, -0.202059, 0.141304, 0.281631, 0.072456, 0.065382, 0.067056, 0.057581, 0.087538, 0.077913, 0.062119, 0.036998, 0.063659, 0.037026, 0.074272, 0.077697]"
CN1CCN(c2ccc(C#N)c(Br)c2F)CC1,"[-0.232798, -0.177917, -0.054986, -0.057115, -0.166669, 0.10054, -0.171027, -0.095194, 0.009258, 0.272994, -0.438524, -0.032076, -0.046208, 0.168707, -0.119569, -0.058471, -0.053692, 0.102016, 0.071276, 0.101987, 0.081728, 0.070935, 0.090774, 0.06039, 0.130529, 0.136713, 0.062978, 0.090809, 0.081897, 0.070715]"
FC(F)(F)c1ccccc1N1C=Cc2c(cnc3ncnn23)C1,"[-0.244747, 0.775243, -0.255451, -0.245406, -0.200772, -0.067644, -0.085851, -0.056046, -0.154957, 0.161201, -0.101078, 0.094951, -0.330052, 0.199866, -0.087749, 0.085407, -0.420821, 0.414891, -0.505582, 0.183173, -0.342672, 0.0647, -0.013063, 0.120658, 0.119292, 0.117425, 0.131665, 0.120074, 0.138634, 0.101247, 0.123762, 0.082669, 0.077034]"
O=C1OCC(C(=O)C)c2c1c(O)cc(OC)c2C,"[-0.533129, 0.595189, -0.297969, 0.054571, -0.184811, 0.534015, -0.48458, -0.481617, 0.061364, -0.278678, 0.368231, -0.46545, -0.40575, 0.258527, -0.178157, -0.135966, -0.035223, -0.357697, 0.070012, 0.092136, 0.11227, 0.151748, 0.138863, 0.161238, 0.409961, 0.143813, 0.102587, 0.1031, 0.114071, 0.120181, 0.1211, 0.126051]"
C=C(c1cccc(C)c1OC[C@H](O)CNC(C)(C)C)n1ccnc1,"[-0.41519, 0.21256, -0.065985, -0.126109, -0.108933, -0.141154, 0.065, -0.358833, 0.146455, -0.260768, 0.012584, 0.1918, -0.572628, -0.057222, -0.452322, 0.378056, -0.395551, -0.416099, -0.406075, -0.02881, -0.103254, -0.040617, -0.39809, 0.104014, 0.157054, 0.163165, 0.112179, 0.106464, 0.108598, 0.121274, 0.120525, 0.122325, 0.062141, 0.077056, 0.018172, 0.336827, 0.07657, 0.055879, 0.247418, 0.114072, 0.118812, 0.094581, 0.106495, 0.109015, 0.116323, 0.109976, 0.114736, 0.106522, 0.130016, 0.118451, 0.112525]"
[O-][N+](=O)c1c(O)oc2c(ccc(OCCOc3ccccc3)c2)c1=O,"[-0.374613, 0.638, -0.404058, -0.298679, 0.520599, -0.45839, -0.223824, 0.274672, -0.177598, -0.019525, -0.25208, 0.306265, -0.229117, 0.027976, 0.032376, -0.250277, 0.263444, -0.253943, -0.066311, -0.142945, -0.071857, -0.219879, -0.318717, 0.419103, -0.473927, 0.441349, 0.126132, 0.134245, 0.08121, 0.085118, 0.075976, 0.07819, 0.121741, 0.106345, 0.103789, 0.10289, 0.130159, 0.166162]"
CC1C(NCCc2cnn(C)c2)CC1c1ccccc1,"[-0.357548, 0.003385, 0.135433, -0.459199, 0.022425, -0.166736, -0.002026, -0.080578, -0.354932, 0.2222, -0.255351, -0.178813, -0.225998, -0.036048, 0.086487, -0.163359, -0.097447, -0.118129, -0.094676, -0.151858, 0.103922, 0.102568, 0.103649, 0.064707, 0.021374, 0.23519, 0.037354, 0.061423, 0.088467, 0.088544, 0.122674, 0.122991, 0.118046, 0.128865, 0.137025, 0.081302, 0.093849, 0.065464, 0.101116, 0.100252, 0.098304, 0.100643, 0.095037]"
S=C(Nc1cc2c(cc1)COC2=O)Nc1cc(C)ccc1,"[-0.531763, 0.439375, -0.404411, 0.219956, -0.163332, -0.104512, 0.057232, -0.121707, -0.12967, 0.014895, -0.294856, 0.566841, -0.520895, -0.394746, 0.230055, -0.258164, 0.173711, -0.371808, -0.173755, -0.075312, -0.186547, 0.310464, 0.139204, 0.122657, 0.126174, 0.099777, 0.103348, 0.308734, 0.127155, 0.11884, 0.116477, 0.117973, 0.108704, 0.107258, 0.122648]"
CCCC(C)N(C)c1c(CN)cnc2ccccc12,"[-0.324253, -0.069363, -0.188708, 0.171366, -0.38947, -0.204291, -0.212862, 0.122903, -0.071138, 0.036669, -0.670372, 0.072731, -0.387607, 0.203886, -0.166243, -0.086598, -0.098488, -0.119115, -0.038977, 0.101358, 0.098233, 0.092625, 0.061624, 0.059433, 0.074956, 0.075, 0.026768, 0.115102, 0.112445, 0.118187, 0.077637, 0.105834, 0.102608, 0.062371, 0.074809, 0.281428, 0.267918, 0.085434, 0.116949, 0.1065, 0.103275, 0.099437]"
CCC(CC)(Nc1ccc(Br)cc1C)C(=O)O,"[-0.32329, -0.137866, 0.127126, -0.154495, -0.322681, -0.482749, 0.168599, -0.16114, -0.142978, 0.11283, -0.15009, -0.199609, 0.115227, -0.368228, 0.620309, -0.5486, -0.535772, 0.101344, 0.090372, 0.10817, 0.086261, 0.087186, 0.084577, 0.08169, 0.103696, 0.107867, 0.109767, 0.26764, 0.121808, 0.123545, 0.128175, 0.122989, 0.113881, 0.122605, 0.421838]"
OCc1ccc(C(F)(F)F)cc1I,"[-0.541911, 0.084489, 0.063578, -0.115282, -0.081074, -0.114478, 0.764923, -0.256269, -0.250499, -0.249592, -0.11227, 0.026365, -0.075982, 0.377009, 0.05646, 0.050486, 0.122947, 0.123888, 0.127213]"
O=C1N=C(NC23CC4CC(C2)CC(C3)C4)OC12CCOCC2,"[-0.508006, 0.50762, -0.658725, 0.609886, -0.43902, 0.295605, -0.250848, 0.048936, -0.191253, 0.046283, -0.248862, -0.192053, 0.047299, -0.241209, -0.195122, -0.312671, 0.192134, -0.241368, 0.078639, -0.313647, 0.083367, -0.249992, 0.328743, 0.088675, 0.088299, 0.051721, 0.073284, 0.07317, 0.051539, 0.087334, 0.089046, 0.073073, 0.072565, 0.05231, 0.090004, 0.089758, 0.073066, 0.073936, 0.112026, 0.110064, 0.046339, 0.068666, 0.044225, 0.062217, 0.110821, 0.122126]"
Cc1cnn(C2CC(C(C)(C)C)CCC2C(=O)O)c1,"[-0.34512, 0.055143, -0.097667, -0.333484, 0.136105, 0.086951, -0.208633, -0.020875, 0.234261, -0.383726, -0.391375, -0.383182, -0.153569, -0.127894, -0.169139, 0.673216, -0.564745, -0.554846, -0.164157, 0.11273, 0.11067, 0.118839, 0.122345, 0.081499, 0.095818, 0.091804, 0.042795, 0.107331, 0.105169, 0.102938, 0.109474, 0.105347, 0.106131, 0.111386, 0.103263, 0.107017, 0.077644, 0.076401, 0.086193, 0.086147, 0.098609, 0.428665, 0.12452]"
CCC(NC(=O)C(c1ccccc1)N(C)CC)c1nc(C)cs1,"[-0.323527, -0.125502, 0.111136, -0.436757, 0.512429, -0.555828, -0.053771, 0.060289, -0.126159, -0.089199, -0.104334, -0.090543, -0.143151, -0.173912, -0.233391, 0.018086, -0.353684, 0.142495, -0.401191, 0.280798, -0.387035, -0.304377, 0.062913, 0.104112, 0.108618, 0.096844, 0.084581, 0.087436, 0.063819, 0.304251, 0.073319, 0.11063, 0.105336, 0.104201, 0.102395, 0.108138, 0.091791, 0.088893, 0.094949, 0.050963, 0.066543, 0.106124, 0.111404, 0.099603, 0.127403, 0.130536, 0.12601, 0.166314]"
CNC(=O)C(NC)c1ccc(Br)s1,"[-0.171819, -0.378252, 0.509292, -0.571967, 0.005935, -0.382997, -0.179814, -0.004755, -0.162306, -0.16175, 0.004028, -0.065083, 0.054092, 0.092432, 0.117835, 0.094719, 0.311728, 0.086558, 0.253254, 0.077206, 0.094528, 0.101524, 0.134582, 0.141029]"
NCCN1CCN(c2ccccc2Cl)S1(=O)=O,"[-0.698777, 0.053506, -0.057667, -0.314651, -0.027501, -0.034062, -0.317096, 0.143112, -0.172608, -0.089421, -0.093874, -0.149761, 0.069195, -0.108217, 1.207704, -0.555725, -0.543785, 0.291005, 0.29243, 0.060216, 0.068496, 0.086693, 0.061251, 0.085622, 0.081049, 0.072269, 0.105753, 0.134214, 0.110544, 0.113087, 0.127002]"
CC1(C)NC2CN(C(=O)OCc3ccccc3)CC2CO1,"[-0.464545, 0.495746, -0.438682, -0.535472, 0.132569, -0.06878, -0.22176, 0.654183, -0.610791, -0.30577, 0.033238, 0.070274, -0.134103, -0.097669, -0.107811, -0.094044, -0.154555, -0.045509, -0.078281, 0.045282, -0.337779, 0.127985, 0.117493, 0.126357, 0.12147, 0.126162, 0.121905, 0.265405, 0.030555, 0.077592, 0.093933, 0.081477, 0.082023, 0.108931, 0.104723, 0.104858, 0.104019, 0.109411, 0.079746, 0.074545, 0.079468, 0.073703, 0.052497]"
[O-][N+](=O)c1ccc(C2OC(c3ccccc3)=NN2C(=O)C)cc1,"[-0.394844, 0.584422, -0.394, 0.050484, -0.106803, -0.107655, 0.04062, 0.234661, -0.278691, 0.33716, -0.010056, -0.109669, -0.089732, -0.08365, -0.09049, -0.102365, -0.346364, -0.108025, 0.58027, -0.538974, -0.469993, -0.113642, -0.10588, 0.133317, 0.118615, 0.07724, 0.117323, 0.10985, 0.108655, 0.111805, 0.113708, 0.156536, 0.153177, 0.1591, 0.129355, 0.134533]"
O1O[C@@H](c2ccccc2)[C@@H]2O[C@@H]2[C@H]1c1ccccc1,"[-0.169412, -0.159432, 0.085201, 0.044891, -0.143305, -0.091591, -0.100318, -0.092792, -0.129685, 0.049482, -0.304238, 0.036713, 0.089723, 0.03613, -0.151501, -0.094397, -0.107201, -0.090336, -0.13775, 0.074276, 0.113285, 0.10631, 0.105693, 0.108406, 0.105309, 0.090115, 0.095558, 0.096247, 0.108179, 0.10502, 0.103164, 0.105478, 0.112777]"
Cn1c(Oc2cccnc2Br)c(C#N)c(=O)n(C)c1=O,"[-0.201593, -0.170841, 0.375914, -0.19653, 0.159185, -0.107196, -0.115273, 0.111072, -0.313857, 0.142376, -0.064859, -0.321194, 0.312466, -0.440279, 0.518918, -0.4956, -0.200003, -0.201938, 0.593789, -0.536443, 0.127131, 0.117739, 0.142239, 0.155762, 0.132507, 0.100395, 0.129482, 0.125227, 0.121405]"
O=C(OC1OC=C(CO)C2C1(C)C(CO)=CC2)CC(C)C,"[-0.533079, 0.648322, -0.335467, 0.311216, -0.251949, 0.016779, -0.101863, 0.108995, -0.560144, -0.028358, 0.035267, -0.367178, -0.012334, 0.09275, -0.544753, -0.16779, -0.152788, -0.321183, 0.155554, -0.37246, -0.365966, 0.041817, 0.094227, 0.068483, 0.051022, 0.372072, 0.067015, 0.117256, 0.117501, 0.104831, 0.055024, 0.081395, 0.36541, 0.112354, 0.088642, 0.088762, 0.119848, 0.118606, 0.047496, 0.10738, 0.103584, 0.107713, 0.103876, 0.106428, 0.105684]"
O=C(OCc1ccccc1)N[C@H](C(=O)N(N(C#N)C)C)C,"[-0.601751, 0.71533, -0.313719, 0.035819, 0.071019, -0.144433, -0.095572, -0.10696, -0.091265, -0.157941, -0.475115, 0.106218, 0.431759, -0.499487, -0.065789, -0.009675, 0.34826, -0.494415, -0.256215, -0.25938, -0.376051, 0.081421, 0.083384, 0.11096, 0.105648, 0.101491, 0.104097, 0.110788, 0.318092, 0.083288, 0.1238, 0.129522, 0.12858, 0.124465, 0.115153, 0.137353, 0.12819, 0.122187, 0.130945]"
CSCC1CN(Cc2c[nH]c3c(N)ncnc23)C1,"[-0.34618, -0.132845, -0.175083, 0.005291, -0.075033, -0.21594, -0.036193, -0.082935, -0.0276, -0.248556, -0.043562, 0.408862, -0.648413, -0.511693, 0.248448, -0.442345, 0.146818, -0.076723, 0.129022, 0.147238, 0.125073, 0.09687, 0.114713, 0.064093, 0.070067, 0.069265, 0.084105, 0.043243, 0.116379, 0.315207, 0.329705, 0.340389, 0.072098, 0.068052, 0.068163]"
Cc1cccc(O)c1NCc1ccc2c(c1)OCO2,"[-0.35498, 0.094033, -0.203945, -0.08794, -0.268103, 0.236634, -0.490674, 0.041805, -0.40208, -0.019359, 0.072508, -0.156406, -0.198611, 0.148584, 0.159353, -0.256528, -0.260687, 0.228117, -0.25964, 0.116925, 0.112387, 0.112214, 0.104589, 0.102721, 0.12339, 0.398116, 0.251902, 0.055975, 0.073651, 0.108169, 0.13491, 0.137764, 0.070911, 0.074294]"
CC1(C2CCN(C(=O)NC3CC3c3ccccc3F)CC2)OCCO1,"[-0.459129, 0.46019, -0.095927, -0.164163, -0.005268, -0.257671, 0.613369, -0.618475, -0.475146, 0.131085, -0.301814, -0.090094, -0.021001, -0.123039, -0.122726, -0.076128, -0.235687, 0.244373, -0.156523, -0.008484, -0.170662, -0.343941, 0.036635, 0.039924, -0.349098, 0.12818, 0.133398, 0.138017, 0.071417, 0.083113, 0.09048, 0.060784, 0.061224, 0.297082, 0.091511, 0.127626, 0.12672, 0.100974, 0.112522, 0.106217, 0.108364, 0.138352, 0.057832, 0.089459, 0.083976, 0.087555, 0.05676, 0.071251, 0.05717, 0.069417]"
CC(=O)[C@H]([C@@H](c1ccccc1)N1CCOCC1)N1CCOCC1,"[-0.467895, 0.507364, -0.484905, -0.057112, 0.035833, 0.055491, -0.133474, -0.095538, -0.103405, -0.101601, -0.129924, -0.214538, -0.078215, 0.044385, -0.308776, 0.046574, -0.070516, -0.180755, -0.074001, 0.040801, -0.314682, 0.055384, -0.081908, 0.144616, 0.140013, 0.141118, 0.07097, 0.039355, 0.098693, 0.103711, 0.099928, 0.103899, 0.101197, 0.074415, 0.087666, 0.050343, 0.065868, 0.07748, 0.047335, 0.06586, 0.066559, 0.06356, 0.090513, 0.070202, 0.053484, 0.050391, 0.073783, 0.067391, 0.063061]"
Cn1cc(C(=O)NC2CNC3CCCOC23)cn1,"[-0.25932, 0.232428, -0.092175, -0.161764, 0.567483, -0.63749, -0.444195, 0.087132, -0.048344, -0.481164, 0.100709, -0.178002, -0.161395, 0.067901, -0.344928, 0.109942, -0.02477, -0.359697, 0.129869, 0.141522, 0.127645, 0.14969, 0.31613, 0.061538, 0.058691, 0.08737, 0.251856, 0.059149, 0.080758, 0.090103, 0.094018, 0.080796, 0.048117, 0.064765, 0.052007, 0.133623]"
N#Cc1cccc2ccnc(NC(CO)C(=O)O)c12,"[-0.437213, 0.281365, 0.027657, -0.089928, -0.080745, -0.104809, 0.107916, -0.206062, 0.096539, -0.397395, 0.343358, -0.44439, -0.021806, 0.099513, -0.540792, 0.634043, -0.544935, -0.542897, -0.069674, 0.131406, 0.124106, 0.12495, 0.129067, 0.097376, 0.280041, 0.088094, 0.071236, 0.06381, 0.35728, 0.422887]"
C[C@]12C3=C(CCCC3)[C@H]1[C@@H]1C=C[C@H]2n2c(=O)n(-c3ccccc3)c(=O)n21,"[-0.371241, 0.090345, -0.018406, 0.010839, -0.149699, -0.116144, -0.119925, -0.142658, -0.125698, 0.110232, -0.159217, -0.149551, 0.081808, -0.169009, 0.551984, -0.511189, -0.256554, 0.220258, -0.187519, -0.08358, -0.116032, -0.081587, -0.192417, 0.553218, -0.510789, -0.178058, 0.106278, 0.115212, 0.111734, 0.082252, 0.076886, 0.071301, 0.065307, 0.066436, 0.067422, 0.080966, 0.079354, 0.091832, 0.089962, 0.125189, 0.122311, 0.091875, 0.126186, 0.107929, 0.10442, 0.107169, 0.130569]"
CN1C(=O)CC(C)(C)Oc2c(N3CCNCC3)cccc21,"[-0.216612, -0.125989, 0.529364, -0.561853, -0.371268, 0.409707, -0.430747, -0.436145, -0.272709, 0.095961, 0.091783, -0.168014, -0.050877, -0.01218, -0.452256, 0.001577, -0.04696, -0.216935, -0.098045, -0.206983, 0.064008, 0.106093, 0.116975, 0.11534, 0.144919, 0.132355, 0.128653, 0.12518, 0.12637, 0.130205, 0.123613, 0.131128, 0.05592, 0.072917, 0.061538, 0.080426, 0.248873, 0.058775, 0.049204, 0.08056, 0.060376, 0.107842, 0.105484, 0.112424]"
CC(C)OC1c2ccccc2C(=O)N1Cc1ccccc1,"[-0.396571, 0.292203, -0.415837, -0.330613, 0.238031, -0.001781, -0.121084, -0.081079, -0.099375, -0.084647, -0.075882, 0.476426, -0.548071, -0.229655, -0.042085, 0.076225, -0.152516, -0.094065, -0.110267, -0.089427, -0.140714, 0.116516, 0.113967, 0.122089, 0.025722, 0.124373, 0.120987, 0.106351, 0.054481, 0.111794, 0.10819, 0.105798, 0.118005, 0.102814, 0.080813, 0.102167, 0.102479, 0.102944, 0.101741, 0.109555]"
O=CNc1c(OCc2ccc(OC)cc2)ncnc1-c1occc1,"[-0.51361, 0.448339, -0.366192, 0.009818, 0.368939, -0.227987, 0.032493, 0.026115, -0.118817, -0.24449, 0.262524, -0.215451, -0.133149, -0.213589, -0.108339, -0.464773, 0.266195, -0.408215, 0.129676, 0.134488, -0.14688, 0.050052, -0.197781, -0.187564, 0.054519, 0.31468, 0.082646, 0.080046, 0.112239, 0.120559, 0.110244, 0.096451, 0.09639, 0.129262, 0.113847, 0.08574, 0.121894, 0.148945, 0.150738]"
CC(C#N)CN(C)C(=O)N(CCC(=O)O)C(C)(C)C,"[-0.35403, 0.014725, 0.300003, -0.469182, -0.051874, -0.139706, -0.224219, 0.581852, -0.569004, -0.361009, 0.008679, -0.30913, 0.714624, -0.562767, -0.570172, 0.361769, -0.404302, -0.420484, -0.409671, 0.125755, 0.119246, 0.127925, 0.108655, 0.095484, 0.094891, 0.10349, 0.099538, 0.110437, 0.063561, 0.078066, 0.12945, 0.135941, 0.420995, 0.112309, 0.118507, 0.114821, 0.117411, 0.119809, 0.113339, 0.115315, 0.126653, 0.112297]"
COC(=O)[C@]1(F)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](NC(C)=O)[C@H](N)[C@H]1F,"[-0.127305, -0.217041, 0.486285, -0.499039, 0.293712, -0.20126, -0.314994, 0.077437, 0.156217, -0.577808, 0.163048, -0.590421, 0.04894, -0.572845, 0.062492, -0.428994, 0.640346, -0.489341, -0.592387, 0.104082, -0.692481, 0.063796, -0.170026, 0.123376, 0.112395, 0.115682, 0.064343, 0.046558, 0.353268, 0.039268, 0.373122, 0.063228, 0.078498, 0.393743, 0.08507, 0.309523, 0.16344, 0.154316, 0.157525, 0.059465, 0.303259, 0.300312, 0.081193]"
Cc1cc(C2CN(CCN)CCO2)c(C)n1C1CC1,"[-0.384743, 0.166254, -0.348213, -0.114964, 0.183688, -0.105789, -0.211858, -0.078967, 0.048808, -0.691983, -0.07812, 0.043206, -0.311791, 0.125749, -0.379214, -0.085496, 0.095515, -0.247129, -0.246887, 0.130216, 0.115892, 0.110519, 0.131363, 0.04032, 0.078684, 0.059719, 0.044507, 0.073984, 0.057059, 0.060635, 0.278078, 0.277674, 0.066109, 0.084533, 0.041755, 0.06847, 0.11229, 0.11289, 0.121174, 0.069341, 0.124178, 0.117902, 0.117867, 0.126777]"
NCCCC(C(=O)N1CCc2ccccc21)c1ccco1,"[-0.697648, 0.078591, -0.151027, -0.140157, -0.147733, 0.495542, -0.564975, -0.176219, -0.00434, -0.183056, 0.035604, -0.145249, -0.12088, -0.091195, -0.186486, 0.138835, 0.196163, -0.250421, -0.193212, 0.005654, -0.14152, 0.280361, 0.272549, 0.053896, 0.029728, 0.075976, 0.077918, 0.085925, 0.069219, 0.109537, 0.079651, 0.087804, 0.098189, 0.100828, 0.11143, 0.100613, 0.104785, 0.09777, 0.152497, 0.141289, 0.113762]"
S1[C@H](c2cnccc2)N(C=O)[C@H](C(=O)c2c3c([nH]c2)cccc3)C1,"[-0.122861, 0.082959, 0.005449, 0.055876, -0.338099, 0.082527, -0.13919, -0.089285, -0.19458, 0.390657, -0.504497, 0.020437, 0.393268, -0.436296, -0.184965, -0.001592, 0.164139, -0.263928, 0.029203, -0.197511, -0.095078, -0.117995, -0.121654, -0.182649, 0.092879, 0.082104, 0.083678, 0.119662, 0.116464, 0.063422, 0.082877, 0.322153, 0.11979, 0.125421, 0.103752, 0.106643, 0.117216, 0.124256, 0.105348]"
CC(NC(=O)c1c(O)[nH]c2ccccc2c1=O)c1ccccc1,"[-0.39292, 0.182787, -0.442648, 0.59832, -0.569993, -0.403099, 0.481105, -0.478244, -0.401112, 0.219463, -0.206395, -0.066161, -0.119627, -0.076238, -0.116309, 0.412512, -0.525589, 0.041362, -0.142734, -0.094843, -0.109076, -0.098973, -0.146762, 0.123981, 0.111568, 0.116651, 0.069849, 0.289497, 0.4188, 0.336422, 0.124444, 0.110168, 0.110239, 0.116355, 0.113813, 0.105048, 0.102836, 0.101209, 0.104295]"
[O-][N+](=O)c1cc(/C=C2/N=C(NC(=O)C)N(C)C2)c(O)cc1,"[-0.411736, 0.58927, -0.406739, 0.016248, -0.148526, 0.032781, -0.263964, 0.226413, -0.510133, 0.490262, -0.492468, 0.663834, -0.526087, -0.491839, -0.199242, -0.216124, -0.095426, 0.297567, -0.46271, -0.236794, -0.091091, 0.136941, 0.127776, 0.331539, 0.153177, 0.154033, 0.155181, 0.102952, 0.097174, 0.11332, 0.093607, 0.096289, 0.404492, 0.139448, 0.130576]"
O=C(O)Cc1c(C2CCOCC2)nn2cccnc12,"[-0.545673, 0.705696, -0.569373, -0.277542, -0.141963, 0.147161, 0.009433, -0.196939, 0.081825, -0.311934, 0.075698, -0.198311, -0.373776, 0.14385, 0.040308, -0.228557, 0.129606, -0.372106, 0.21183, 0.41921, 0.14224, 0.137393, 0.069377, 0.082421, 0.081341, 0.061609, 0.037078, 0.059557, 0.038385, 0.082714, 0.092927, 0.134087, 0.140565, 0.091867]"
O=c1c(NS(=O)(=O)Cc2ccccc2)cnc2ccccn12,"[-0.542186, 0.415153, 0.025957, -0.519954, 1.206907, -0.580125, -0.565988, -0.357181, 0.114603, -0.140501, -0.092413, -0.093365, -0.095188, -0.143412, 0.059944, -0.44385, 0.335514, -0.185557, -0.0369, -0.151191, 0.036993, -0.077324, 0.324373, 0.160997, 0.155746, 0.115508, 0.108362, 0.107502, 0.108455, 0.114126, 0.111813, 0.14191, 0.123743, 0.13537, 0.122161]"
O=c1c2nccn2ccn1Cc1cc(-c2ccccc2)on1,"[-0.510858, 0.414653, 0.118869, -0.387658, -0.012539, -0.124823, 0.08042, -0.12259, -0.050878, -0.074076, -0.072116, 0.184308, -0.338774, 0.208462, 0.016455, -0.116394, -0.090862, -0.088416, -0.092544, -0.119379, -0.05813, -0.253223, 0.12476, 0.141292, 0.138266, 0.120755, 0.110725, 0.126545, 0.171282, 0.110343, 0.107243, 0.107883, 0.11258, 0.118421]"
COC(=O)C(O)CCNCc1cccc(F)c1O,"[-0.124559, -0.247497, 0.54454, -0.520877, 0.124791, -0.551182, -0.216134, 0.015098, -0.424686, -0.023065, -0.051796, -0.150653, -0.100035, -0.223235, 0.184757, -0.138791, 0.153216, -0.46445, 0.106924, 0.10488, 0.112864, 0.083109, 0.374976, 0.08874, 0.094778, 0.068297, 0.044272, 0.234019, 0.064048, 0.091491, 0.109521, 0.106969, 0.141089, 0.38858]"
O=C1N(C)N=C2c3c(cc(NC(=O)C)cc3)CC2C1,"[-0.542399, 0.49492, 0.009923, -0.242093, -0.307142, 0.151395, -0.045807, 0.10532, -0.254964, 0.244542, -0.454706, 0.646832, -0.590838, -0.483143, -0.196378, -0.085068, -0.199335, -0.011345, -0.28264, 0.110678, 0.118378, 0.120241, 0.133171, 0.322069, 0.156386, 0.144083, 0.158093, 0.119454, 0.113162, 0.104011, 0.101922, 0.08561, 0.125395, 0.130273]"
S(CN1c2ncccc2N(C)C(=O)c2c1nccc2)C,"[-0.143073, -0.03864, -0.203561, 0.241893, -0.323705, 0.083702, -0.149832, -0.118821, 0.056022, -0.123936, -0.213684, 0.488934, -0.534716, -0.176999, 0.315326, -0.351482, 0.116241, -0.175315, -0.024948, -0.359893, 0.100872, 0.120335, 0.091383, 0.123589, 0.125184, 0.11815, 0.125169, 0.108666, 0.091456, 0.125636, 0.125159, 0.119235, 0.14215, 0.119502]"
O=C(Cc1nc2ccccc2o1)c1ccccc1F,"[-0.453407, 0.496016, -0.358626, 0.446331, -0.472961, 0.130492, -0.147067, -0.113193, -0.089658, -0.193372, 0.180573, -0.231717, -0.176221, -0.055489, -0.124474, -0.028787, -0.237041, 0.296309, -0.148057, 0.153901, 0.157715, 0.125558, 0.105488, 0.106021, 0.136285, 0.118067, 0.115383, 0.115625, 0.146307]"
O=CC[C@]12C(=CC[C@@H]3[C@H]1CC[C@]1(C)[C@@H](O)CC[C@@H]31)C[C@@H](O)CC2,"[-0.446737, 0.395784, -0.288154, 0.097708, 0.046935, -0.169144, -0.145045, -0.019456, -0.042767, -0.156326, -0.170622, 0.101381, -0.366494, 0.209289, -0.561089, -0.206824, -0.150601, -0.045845, -0.253756, 0.264606, -0.582811, -0.183917, -0.183703, 0.030471, 0.120257, 0.108546, 0.095012, 0.07936, 0.073256, 0.049023, 0.055365, 0.063439, 0.071064, 0.075311, 0.068011, 0.106221, 0.101822, 0.111058, 0.017615, 0.36904, 0.073551, 0.081442, 0.068341, 0.070773, 0.058902, 0.09018, 0.085655, 0.024125, 0.37112, 0.092165, 0.081143, 0.084929, 0.080389]"
CC(C)=CC(=O)C[C@](C)(O)c1ccc(C(=O)O)cc1,"[-0.40184, 0.327873, -0.396172, -0.378322, 0.51755, -0.475082, -0.36571, 0.371859, -0.433275, -0.586834, 0.04016, -0.11849, -0.088433, -0.094213, 0.646953, -0.535293, -0.54576, -0.113448, -0.125777, 0.13474, 0.134978, 0.122436, 0.117407, 0.134883, 0.136885, 0.122791, 0.136369, 0.111498, 0.124634, 0.126715, 0.11691, 0.362415, 0.121366, 0.119315, 0.411937, 0.110623, 0.108349]"
N#Cc1ccc(C(=O)Nc2c(N)ncnc2N)cc1,"[-0.436427, 0.275226, 0.045195, -0.092654, -0.113887, -0.023897, 0.523919, -0.53445, -0.383955, -0.091773, 0.407011, -0.649218, -0.514346, 0.288751, -0.508896, 0.414015, -0.646561, -0.098306, -0.093851, 0.131638, 0.126137, 0.299603, 0.343052, 0.327026, 0.079445, 0.340159, 0.324448, 0.130588, 0.132005]"
COc1ccc2c(c1)=NC(Cn1cnc3cccc(OC)c3c1=O)N=2,"[-0.129831, -0.187092, 0.286002, -0.143303, -0.122125, 0.200079, 0.233075, -0.348832, -0.439335, 0.220216, -0.072934, -0.117938, 0.215881, -0.445634, 0.25617, -0.218135, -0.027677, -0.266704, 0.280773, -0.176763, -0.135103, -0.244463, 0.498547, -0.531833, -0.4054, 0.106042, 0.114961, 0.104666, 0.136769, 0.128394, 0.141945, 0.103952, 0.111911, 0.108054, 0.095627, 0.125014, 0.111455, 0.123042, 0.114124, 0.098354, 0.098047]"
CC(C)(C)OC(=O)N1CCOCC2(CC(CN)CO2)C1,"[-0.418464, 0.454478, -0.436223, -0.439829, -0.357539, 0.673643, -0.594472, -0.229255, -0.058199, 0.049711, -0.292228, -0.029445, 0.249539, -0.249939, -0.032973, 0.035796, -0.692353, 0.041055, -0.325233, -0.112194, 0.118527, 0.119521, 0.119539, 0.124389, 0.121186, 0.127649, 0.129514, 0.12207, 0.122987, 0.076769, 0.084626, 0.071599, 0.056018, 0.061797, 0.081428, 0.09777, 0.092514, 0.05942, 0.058591, 0.061424, 0.27612, 0.28632, 0.050866, 0.061725, 0.073379, 0.108376]"
CN1CCC23C4=C5CCC(O)=C4OC2C(O)C=CC3C1C5,"[-0.22864, -0.209714, -0.018138, -0.200315, 0.060541, -0.103261, 0.05531, -0.138353, -0.19198, 0.168644, -0.484791, 0.035085, -0.252833, 0.089924, 0.217327, -0.574257, -0.193973, -0.120587, -0.053296, 0.096732, -0.220959, 0.099716, 0.072742, 0.098101, 0.072399, 0.039427, 0.091305, 0.083473, 0.074099, 0.086611, 0.091318, 0.0788, 0.386719, 0.061978, 0.058459, 0.368612, 0.109579, 0.098267, 0.071011, 0.051116, 0.087013, 0.086791]"
O=c1[nH]c2ccccc2c(-c2ccccc2)c1Sc1nc[nH]n1,"[-0.581713, 0.531763, -0.36924, 0.22664, -0.208926, -0.055314, -0.127762, -0.098898, -0.044274, 0.068752, 0.055434, -0.119338, -0.08961, -0.0946, -0.090452, -0.131914, -0.136373, -0.016966, 0.258171, -0.446374, 0.164058, -0.119864, -0.320533, 0.324455, 0.126904, 0.107624, 0.111447, 0.103972, 0.107801, 0.101168, 0.099953, 0.10728, 0.111642, 0.125316, 0.319771]"
CNC(=O)C1=C(NCC2CCCO2)c2ccccc2S1(=O)=O,"[-0.158543, -0.36809, 0.556916, -0.571157, -0.468707, 0.259719, -0.27754, -0.069282, 0.179995, -0.191651, -0.151353, 0.078932, -0.327074, 0.012565, -0.100161, -0.076264, -0.073757, -0.070826, -0.109942, 1.083969, -0.580805, -0.591687, 0.097781, 0.091581, 0.110317, 0.294766, 0.287299, 0.084905, 0.100192, 0.042273, 0.088904, 0.092816, 0.085706, 0.076774, 0.044829, 0.052168, 0.10477, 0.11742, 0.116836, 0.125404]"
O=C(N)[C@@H]1N(C)N=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O,"[-0.555089, 0.612585, -0.687306, -0.17562, 0.093093, -0.258477, -0.193645, -0.018969, 0.115123, -0.3275, 0.091749, 0.050127, -0.542944, 0.134813, -0.554825, 0.134035, -0.553865, 0.375403, -0.444033, 0.35843, 0.34274, 0.144571, 0.126715, 0.116947, 0.112986, 0.080888, 0.059736, 0.053715, 0.067743, 0.372206, 0.069992, 0.374575, 0.044259, 0.379843]"
s1nc(-c2ccccc2)n(-c2ccc(C)cc2)c1=NC#N,"[0.155322, -0.403968, 0.327048, 0.00077, -0.106773, -0.084433, -0.082724, -0.089028, -0.108739, -0.156339, 0.161875, -0.149408, -0.143536, 0.165821, -0.379903, -0.141332, -0.153585, 0.292492, -0.400864, 0.438208, -0.561679, 0.11342, 0.112175, 0.109676, 0.111638, 0.120082, 0.122099, 0.115833, 0.123739, 0.122534, 0.120077, 0.117481, 0.132019]"
CC(C)(C)OC(=O)N1CCCC(C(N)C2CCCC2)C1,"[-0.437386, 0.450258, -0.438905, -0.419376, -0.356757, 0.666669, -0.593831, -0.249807, -0.009416, -0.138639, -0.152525, -0.039129, 0.153116, -0.715442, -0.028561, -0.157703, -0.11379, -0.116188, -0.152549, -0.045005, 0.120972, 0.126598, 0.124603, 0.122723, 0.121109, 0.125985, 0.119493, 0.118844, 0.119298, 0.069045, 0.061153, 0.083825, 0.076758, 0.072505, 0.0701, 0.059058, 0.037351, 0.2785, 0.281113, 0.051952, 0.064466, 0.066819, 0.060195, 0.060271, 0.059872, 0.060861, 0.068817, 0.06667, 0.060754, 0.085254]"
Cn1c(=O)c2c(-c3ccc(F)cc3)n(NC(N)=O)cc2n(C)c1=O,"[-0.203229, -0.189638, 0.514486, -0.532098, -0.276029, 0.104206, 0.017378, -0.075606, -0.229878, 0.305817, -0.169731, -0.230635, -0.091034, 0.162625, -0.405724, 0.725566, -0.727635, -0.593267, -0.257046, 0.117584, -0.11607, -0.201024, 0.565104, -0.586143, 0.116527, 0.121645, 0.109815, 0.114106, 0.143247, 0.142479, 0.120092, 0.30435, 0.361484, 0.347637, 0.144843, 0.129349, 0.10973, 0.106717]"
O=C(c1ccc(Cl)cc1Cl)c1c(O)[o+]c2ccccn12,"[-0.414485, 0.428247, -0.112561, -0.046616, -0.16014, 0.19384, -0.085476, -0.215187, 0.154234, -0.099052, -0.193286, 0.464241, -0.407339, -0.20792, 0.354782, -0.196492, 0.013651, -0.125303, 0.057428, 0.05278, 0.134476, 0.145963, 0.157264, 0.46567, 0.182008, 0.146533, 0.157706, 0.155035]"
O=C(O)c1cc(O)c(I)c(O)c1,"[-0.55415, 0.649681, -0.541828, -0.011616, -0.285083, 0.33595, -0.485386, -0.203688, -0.019285, 0.317131, -0.462946, -0.235294, 0.423455, 0.140433, 0.41268, 0.376616, 0.14333]"
O=C(O)C1CCCN(c2nc3nc[nH]c(=O)c3s2)C1,"[-0.555101, 0.676886, -0.555581, -0.141048, -0.137024, -0.148971, -0.030341, -0.131243, 0.2767, -0.458336, 0.377507, -0.446367, 0.276591, -0.371503, 0.545509, -0.577359, -0.273939, 0.032228, -0.042823, 0.421136, 0.107345, 0.083229, 0.091037, 0.083458, 0.096323, 0.08905, 0.087091, 0.095277, 0.341051, 0.09872, 0.090499]"
O=c1[nH]c(C)c(CC)c(Cc2cc(C)cc(C)c2)c1N1CCOCC1,"[-0.592882, 0.473493, -0.37814, 0.256784, -0.402256, -0.108534, -0.087518, -0.329923, 0.070558, -0.207705, 0.143154, -0.241992, 0.174898, -0.376325, -0.247263, 0.172635, -0.374577, -0.229701, -0.066937, -0.172592, -0.078335, 0.041114, -0.295036, 0.040864, -0.083644, 0.324308, 0.134568, 0.134264, 0.135482, 0.076183, 0.069068, 0.099768, 0.095399, 0.095763, 0.092314, 0.097855, 0.108614, 0.116908, 0.116411, 0.116568, 0.111217, 0.117597, 0.117768, 0.116069, 0.094836, 0.069162, 0.073893, 0.046054, 0.071452, 0.071785, 0.045329, 0.06906, 0.082164]"
NCC(=O)NC(=S)NCCc1ccc(S(N)(=O)=O)cc1,"[-0.660775, -0.076668, 0.579313, -0.532254, -0.436235, 0.441576, -0.587385, -0.336354, 0.017266, -0.209643, 0.130569, -0.146256, -0.063738, -0.12642, 1.234919, -0.804081, -0.601243, -0.603654, -0.071562, -0.146899, 0.285879, 0.290416, 0.108134, 0.106204, 0.308567, 0.315443, 0.082271, 0.093738, 0.109785, 0.097548, 0.120927, 0.119493, 0.353963, 0.360888, 0.125402, 0.120866]"
O=C1O[C@@H]2[C@@H]([C@]1(O)C)C[C@H]1C(=C)C(=O)C=C[C@]1(C)C2,"[-0.505518, 0.520912, -0.302627, 0.174324, -0.119035, 0.246857, -0.548774, -0.423784, -0.17258, -0.050856, 0.007628, -0.294053, 0.436523, -0.486077, -0.245112, -0.049643, 0.158563, -0.385322, -0.245284, 0.050946, 0.097897, 0.38581, 0.132796, 0.134192, 0.136962, 0.082562, 0.096468, 0.075932, 0.142056, 0.139741, 0.132379, 0.115564, 0.113149, 0.125056, 0.115578, 0.102996, 0.103771]"
Ic1c2nnc3c(n2nc1)cc(Cl)cc3,"[-0.007428, -0.128304, 0.170637, -0.163608, -0.152186, 0.085237, 0.139315, 0.119883, -0.258452, 0.002619, -0.228352, 0.191878, -0.096212, -0.160065, -0.086411, 0.143825, 0.151308, 0.142374, 0.133944]"
O=C1NC(C(F)F)Cc2ccc(C(F)(F)F)cc21,"[-0.572638, 0.542143, -0.431301, 0.050907, 0.39767, -0.214358, -0.219981, -0.224644, 0.124228, -0.140072, -0.060797, -0.134264, 0.766621, -0.252594, -0.25044, -0.258477, -0.075961, -0.083641, 0.31255, 0.078011, 0.04672, 0.112002, 0.116685, 0.123859, 0.119517, 0.128255]"
O=C(OC)N1C(C(=O)NCCOC)(CC(C)C)C=CC1,"[-0.593258, 0.677826, -0.282505, -0.118149, -0.288619, 0.145808, 0.484363, -0.520149, -0.399605, 0.002973, 0.035567, -0.258741, -0.138484, -0.232585, 0.12882, -0.35968, -0.368344, -0.191889, -0.103723, -0.006933, 0.102573, 0.098658, 0.105557, 0.282897, 0.094471, 0.077601, 0.048892, 0.057943, 0.102181, 0.078301, 0.08033, 0.102045, 0.091395, 0.032701, 0.099249, 0.106743, 0.106229, 0.104846, 0.093366, 0.11113, 0.120409, 0.124333, 0.084818, 0.080644]"
CC(=O)NCCn1ccnc1[C@@H](C)CCC=C(C)C,"[-0.4783, 0.626975, -0.605259, -0.439544, -0.00079, -0.070223, -0.026441, -0.157653, -0.056018, -0.448739, 0.24466, 0.011123, -0.354443, -0.138821, -0.111678, -0.207025, 0.180034, -0.367322, -0.381986, 0.143592, 0.15282, 0.154707, 0.311946, 0.079511, 0.083643, 0.095409, 0.088856, 0.125903, 0.115179, 0.060544, 0.105396, 0.097929, 0.113588, 0.071209, 0.079866, 0.07037, 0.069855, 0.085934, 0.114732, 0.11516, 0.111827, 0.111752, 0.109768, 0.111955]"
O=C1CCCN(C(=O)O)C1CC1c2ccccc2-c2ccccc21,"[-0.468626, 0.474547, -0.254943, -0.134115, -0.021539, -0.232732, 0.719412, -0.637715, -0.554579, 0.005538, -0.193228, -0.044176, 0.037805, -0.148806, -0.101887, -0.109402, -0.134637, 0.012538, 0.011889, -0.137997, -0.103924, -0.103245, -0.135495, 0.040466, 0.118095, 0.115736, 0.090221, 0.092105, 0.068546, 0.099035, 0.428986, 0.085116, 0.081477, 0.100997, 0.090296, 0.110453, 0.100386, 0.104936, 0.109468, 0.109382, 0.100532, 0.102507, 0.106576]"
CN(C)C1(C(=O)O)CCCN(Cc2ccccc2)C1,"[-0.214706, -0.163168, -0.235025, 0.067281, 0.62184, -0.555006, -0.52892, -0.172984, -0.138903, -0.026743, -0.167872, -0.072271, 0.083338, -0.138209, -0.098675, -0.109209, -0.098253, -0.154644, -0.10241, 0.10079, 0.074927, 0.095022, 0.085556, 0.099568, 0.107908, 0.418433, 0.091411, 0.087205, 0.0794, 0.073463, 0.06549, 0.041506, 0.056288, 0.080732, 0.10121, 0.10274, 0.100101, 0.101646, 0.104178, 0.079934, 0.05703]"
Cn1ccnc1Sc1ncnc2c1c(Br)nn2C,"[-0.221142, 0.034619, -0.147429, -0.041074, -0.411457, 0.199202, -0.077907, 0.279598, -0.403664, 0.278678, -0.405755, 0.271757, -0.176163, 0.164328, -0.046259, -0.304339, 0.148723, -0.238246, 0.117511, 0.117223, 0.132798, 0.130575, 0.119105, 0.090336, 0.132289, 0.133367, 0.123328]"
Cc1cccc(-c2ncc(S(=O)(=O)C(C)(C)C)c(N)n2)c1,"[-0.375417, 0.160107, -0.14849, -0.092163, -0.114091, -0.005878, 0.404599, -0.427759, 0.172424, -0.338693, 1.034599, -0.587058, -0.574673, 0.13861, -0.387645, -0.388695, -0.382159, 0.496442, -0.637766, -0.484369, -0.165608, 0.118062, 0.121141, 0.121102, 0.109527, 0.107081, 0.099777, 0.103365, 0.115458, 0.13346, 0.123681, 0.120101, 0.116541, 0.133428, 0.133323, 0.124222, 0.122648, 0.348705, 0.347041, 0.105022]"
O=C1N2c3c(cc(C(n4cncc4)c4occc4)cc3CC1)CC2,"[-0.569497, 0.528571, -0.174029, 0.074279, 0.041922, -0.181315, 0.029812, 0.0194, -0.020869, 0.088788, -0.41448, -0.042277, -0.131288, 0.152137, -0.145885, 0.025449, -0.195445, -0.23342, -0.202882, 0.028753, -0.133449, -0.259232, -0.172045, -0.000849, 0.11334, 0.098664, 0.109668, 0.116262, 0.132292, 0.117816, 0.143292, 0.153877, 0.114428, 0.088591, 0.094586, 0.120501, 0.117581, 0.101877, 0.100927, 0.084462, 0.079686]"
NCCc1c2c(c3c4c(c5ccccc5nc14)C=CN3)OCS2,"[-0.691684, 0.080808, -0.188215, -0.029285, -0.071009, 0.06265, 0.089794, -0.074219, 0.10325, -0.048867, -0.126339, -0.122459, -0.082005, -0.17392, 0.213118, -0.425, 0.168846, -0.268354, 0.088263, -0.243775, -0.215107, 0.044814, -0.071632, 0.268984, 0.271485, 0.055606, 0.058805, 0.084026, 0.082178, 0.105527, 0.104011, 0.103956, 0.115383, 0.122511, 0.109925, 0.307529, 0.095214, 0.095188]"
N[C@H]1Cc2c(cnn2Cc2ccccc2)N(O)C1=O,"[-0.701555, 0.103624, -0.209994, 0.04031, -0.01947, -0.092439, -0.348015, 0.139068, -0.092824, 0.074168, -0.141073, -0.095969, -0.109292, -0.096062, -0.153296, -0.019452, -0.433976, 0.437577, -0.515295, 0.297656, 0.306447, 0.096388, 0.119949, 0.104318, 0.140091, 0.11102, 0.117304, 0.106884, 0.111601, 0.110142, 0.110589, 0.11268, 0.388895]"
[O-][n+]1c(-c2ccccc2)nnc2c1C(C)(C)OC21CCCCC1,"[-0.425221, 0.300646, 0.183861, 0.011967, -0.110111, -0.094552, -0.080837, -0.096694, -0.108695, -0.216053, -0.18668, 0.084218, -0.014727, 0.364774, -0.426968, -0.42664, -0.361466, 0.25966, -0.206384, -0.113026, -0.122943, -0.110894, -0.207923, 0.116524, 0.107463, 0.106581, 0.110589, 0.109716, 0.126499, 0.126243, 0.134908, 0.126912, 0.135167, 0.126018, 0.09811, 0.089334, 0.072754, 0.062589, 0.065664, 0.063914, 0.071472, 0.069472, 0.088065, 0.096696]"
COc1ccc(C2c3cc4c(cc3OC(O)C2C)OCO4)c(OC)c1,"[-0.125858, -0.2148, 0.285251, -0.261452, -0.092104, -0.062284, -0.038646, -0.054014, -0.226236, 0.129567, 0.165264, -0.315438, 0.203688, -0.319474, 0.399865, -0.601564, -0.060066, -0.35012, -0.257983, 0.228737, -0.262374, 0.241637, -0.197741, -0.127872, -0.386585, 0.10805, 0.095724, 0.096117, 0.12642, 0.106047, 0.079772, 0.132623, 0.16171, 0.046337, 0.388234, 0.068711, 0.108492, 0.109265, 0.109135, 0.067309, 0.072505, 0.097174, 0.096754, 0.109792, 0.120427]"
O=C(O)CCC(=O)Nc1scc2c1c(=O)oc1ccccc21,"[-0.569837, 0.707474, -0.563464, -0.267564, -0.252852, 0.589657, -0.503036, -0.395377, 0.205797, 0.108872, -0.259817, 0.071311, -0.257376, 0.592999, -0.539792, -0.255368, 0.231867, -0.203967, -0.075276, -0.121093, -0.10833, -0.04462, 0.424142, 0.136383, 0.135996, 0.130777, 0.13026, 0.317947, 0.160598, 0.1402, 0.110067, 0.109732, 0.113691]"
Cc1nc2ccccc2n1S(=O)(=O)Cc1ccccc1,"[-0.433657, 0.426973, -0.4813, 0.153377, -0.159361, -0.112457, -0.099752, -0.184401, 0.116513, -0.320952, 1.18083, -0.535421, -0.539697, -0.36025, 0.108357, -0.141119, -0.090531, -0.09081, -0.090453, -0.136756, 0.143244, 0.150394, 0.152851, 0.12485, 0.10486, 0.107147, 0.121841, 0.162882, 0.164048, 0.116446, 0.109469, 0.109257, 0.110116, 0.113466]"
Cc1cccc(C)c1NC1c2ncccc2C(=O)N1Cc1ccccc1,"[-0.368449, 0.080088, -0.171324, -0.098318, -0.171987, 0.091874, -0.367871, 0.080949, -0.424537, 0.178848, 0.166678, -0.325049, 0.096001, -0.150556, -0.026413, -0.122806, 0.477039, -0.530625, -0.24094, -0.036326, 0.084847, -0.150686, -0.095543, -0.112731, -0.091224, -0.128167, 0.115815, 0.102178, 0.118366, 0.106088, 0.099757, 0.105641, 0.114691, 0.102488, 0.117551, 0.273388, 0.071737, 0.093444, 0.126235, 0.126807, 0.094606, 0.085893, 0.107085, 0.101775, 0.100319, 0.099201, 0.094164]"
S(=O)(=O)(C(=C)CN1C(=O)O[C@H]2[C@H]1C[C@H](C(C)(C)C)CC2)C,"[1.145076, -0.621726, -0.614398, -0.064832, -0.24502, -0.019308, -0.261351, 0.661997, -0.565427, -0.344808, 0.16723, 0.056618, -0.214233, -0.022998, 0.239507, -0.38713, -0.384807, -0.390407, -0.15335, -0.192357, -0.528856, 0.156263, 0.15881, 0.091588, 0.111452, 0.059595, 0.062337, 0.088157, 0.088785, 0.053669, 0.106549, 0.105331, 0.108761, 0.103949, 0.104664, 0.113185, 0.105632, 0.108693, 0.106841, 0.08476, 0.078422, 0.09403, 0.096384, 0.18967, 0.180748, 0.182302]"
C=CCN(c1cc(C2CCNCC2)nc(C)n1)C1CCCC1,"[-0.311595, -0.052069, -0.032882, -0.162156, 0.368379, -0.379879, 0.293708, -0.020506, -0.172063, 0.016421, -0.459288, 0.024214, -0.179519, -0.480667, 0.483131, -0.436233, -0.497482, 0.13451, -0.184309, -0.118552, -0.114165, -0.190142, 0.133414, 0.127376, 0.090266, 0.071161, 0.08619, 0.125432, 0.064445, 0.07184, 0.073054, 0.06123, 0.047202, 0.222832, 0.058371, 0.054319, 0.071631, 0.070031, 0.135521, 0.133827, 0.138083, 0.056583, 0.077689, 0.081464, 0.062734, 0.069404, 0.067314, 0.068694, 0.074219, 0.076821]"
Cc1cc(C)c(C)c(C(=O)Cn2cc(N)cn2)c1C,"[-0.365766, 0.099982, -0.228788, 0.101098, -0.364375, 0.067706, -0.368113, -0.160335, 0.457694, -0.440206, -0.198607, 0.195836, -0.248687, 0.194623, -0.656156, -0.144845, -0.334158, 0.066101, -0.366723, 0.116524, 0.119456, 0.115592, 0.107559, 0.118453, 0.116287, 0.116016, 0.123132, 0.123606, 0.119128, 0.138002, 0.12524, 0.143385, 0.312786, 0.309072, 0.130876, 0.123634, 0.118871, 0.116099]"
Cc1ccc(-c2noc3ncnc(Cl)c23)c(C)c1,"[-0.375545, 0.176679, -0.167754, -0.110755, -0.051239, 0.191937, -0.210838, -0.084568, 0.398398, -0.41956, 0.299608, -0.415951, 0.334874, -0.045519, -0.230347, 0.136168, -0.380123, -0.223495, 0.121532, 0.120893, 0.118021, 0.115096, 0.115031, 0.102002, 0.11436, 0.120856, 0.131291, 0.118946]"
CCOC(=O)C1=C(C)N=C2NC=NN2C1c1c[nH]c2ccccc12,"[-0.364022, 0.126365, -0.285776, 0.56861, -0.571036, -0.333583, 0.34903, -0.39112, -0.591569, 0.442064, -0.333761, 0.147423, -0.297885, -0.005621, 0.118429, -0.105414, -0.025925, -0.280449, 0.1647, -0.205254, -0.10967, -0.131018, -0.117848, -0.025375, 0.11064, 0.112973, 0.110962, 0.060806, 0.059418, 0.132364, 0.118802, 0.130949, 0.352871, 0.137261, 0.078467, 0.118027, 0.312709, 0.120001, 0.100168, 0.099512, 0.102772]"
CC(c1cccs1)N(C)c1ccc(N)cc1C#N,"[-0.384609, 0.14055, -0.007419, -0.192797, -0.121755, -0.210777, 0.078418, -0.21256, -0.221709, 0.124884, -0.143399, -0.193553, 0.304625, -0.67473, -0.239762, -0.002732, 0.290625, -0.458338, 0.123083, 0.11912, 0.109786, 0.047378, 0.124323, 0.120308, 0.148676, 0.099514, 0.108848, 0.080679, 0.120332, 0.125019, 0.33529, 0.328625, 0.134058]"
CCn1nc(C)cc1C(=O)N1CCC2CC(c3nccs3)OC2C1,"[-0.355269, 0.006294, 0.145621, -0.395124, 0.247794, -0.379104, -0.324547, -0.009728, 0.461151, -0.528397, -0.168346, -0.035188, -0.184985, -0.02208, -0.223047, 0.167243, 0.121994, -0.361948, 0.031466, -0.234875, 0.065353, -0.328599, 0.147933, -0.083595, 0.116604, 0.112353, 0.114853, 0.090798, 0.079917, 0.125181, 0.123648, 0.128105, 0.149634, 0.080765, 0.075876, 0.097387, 0.08689, 0.068816, 0.100567, 0.105076, 0.07178, 0.113044, 0.163347, 0.041358, 0.104191, 0.089792]"
CCCC(=O)OCC(=O)C1(C)CCC(C)C1(C)C,"[-0.328888, -0.054094, -0.28667, 0.635331, -0.542557, -0.284495, -0.062894, 0.420928, -0.436654, 0.023361, -0.362412, -0.186024, -0.152185, 0.03237, -0.359897, 0.164284, -0.379817, -0.395916, 0.100128, 0.099572, 0.099292, 0.068915, 0.06851, 0.124731, 0.124816, 0.10644, 0.104912, 0.120009, 0.119497, 0.111533, 0.082808, 0.071931, 0.073532, 0.074157, 0.048457, 0.098721, 0.103667, 0.102633, 0.110445, 0.106647, 0.10416, 0.107, 0.10983, 0.113882]"
Nc1cc(N)c(NC(=O)c2ccccc2)c(Br)c1,"[-0.664156, 0.346925, -0.377097, 0.269445, -0.648081, 0.021484, -0.415356, 0.530862, -0.54665, -0.039815, -0.108952, -0.09065, -0.096926, -0.090387, -0.121231, 0.071587, -0.120287, -0.332161, 0.329307, 0.331466, 0.137321, 0.314979, 0.324454, 0.290824, 0.114018, 0.109696, 0.106461, 0.107191, 0.110075, 0.135657]"
CCCCCc1ccc(C(N)=O)c(Br)n1,"[-0.332234, -0.074015, -0.12659, -0.118142, -0.207603, 0.296508, -0.197134, -0.027902, -0.137954, 0.6172, -0.699388, -0.571096, 0.237281, -0.123559, -0.389545, 0.098185, 0.095764, 0.097678, 0.062501, 0.062208, 0.067921, 0.071215, 0.077612, 0.068122, 0.095492, 0.09926, 0.133079, 0.130347, 0.337705, 0.357083]"
S(C(=N)N)CP(=O)(c1ccccc1)c1ccccc1,"[-0.076456, 0.483548, -0.749309, -0.685922, -0.377938, 0.912524, -0.719848, -0.160804, -0.083405, -0.092076, -0.078461, -0.09404, -0.068135, -0.170978, -0.071675, -0.096818, -0.07957, -0.091717, -0.079064, 0.316633, 0.344137, 0.34108, 0.154678, 0.141373, 0.106824, 0.105421, 0.107193, 0.109905, 0.117609, 0.116053, 0.109282, 0.105711, 0.104912, 0.099333]"
COC1=NS(=O)(=O)c2cc(Cl)ccc2N1C,"[-0.123062, -0.211812, 0.54937, -0.644657, 1.201934, -0.558221, -0.568684, -0.182161, -0.128898, 0.143953, -0.126119, -0.122978, -0.164701, 0.192311, -0.154716, -0.215117, 0.112515, 0.116367, 0.110744, 0.141496, 0.139401, 0.13118, 0.121966, 0.127958, 0.111931]"
O=C1OCC2=C1CC[C@H](C)[C@H]1[C@]2(O)CC(C)(C)C1,"[-0.53082, 0.54971, -0.302866, 0.020362, -0.000377, -0.112316, -0.13142, -0.150861, 0.059077, -0.365483, -0.086597, 0.30601, -0.578668, -0.288651, 0.243173, -0.386006, -0.385377, -0.217236, 0.106057, 0.098834, 0.092627, 0.093177, 0.070332, 0.081547, 0.047505, 0.104907, 0.10457, 0.106088, 0.06792, 0.365793, 0.097954, 0.106846, 0.098567, 0.112164, 0.113735, 0.109441, 0.108953, 0.103921, 0.084941, 0.082467]"
[O-][N+](=O)c1cc(CN(C#N)c2nc(C)cc(C)n2)ccc1,"[-0.389321, 0.583669, -0.390456, 0.062552, -0.166014, 0.084695, -0.062484, -0.136461, 0.385287, -0.495574, 0.479781, -0.4899, 0.391527, -0.411069, -0.351815, 0.393959, -0.414079, -0.48564, -0.102246, -0.069025, -0.114552, 0.135993, 0.103792, 0.111722, 0.137774, 0.136932, 0.132928, 0.144336, 0.13914, 0.138045, 0.138151, 0.123303, 0.122046, 0.133001]"
CCCCC1CCC(c2c(C#N)nnn2CC(O)CO)CC1,"[-0.327164, -0.070303, -0.12793, -0.162591, 0.029988, -0.154237, -0.145832, -0.01657, 0.078643, 0.005565, 0.286826, -0.429406, -0.225041, -0.127901, 0.096583, -0.118044, 0.192713, -0.564958, 0.027759, -0.534227, -0.151014, -0.151316, 0.096822, 0.096461, 0.095525, 0.056279, 0.061087, 0.064882, 0.06262, 0.070042, 0.065863, 0.04763, 0.079561, 0.070591, 0.080143, 0.083135, 0.073767, 0.119012, 0.116205, 0.029713, 0.382008, 0.067181, 0.08336, 0.380214, 0.075779, 0.075423, 0.077986, 0.077167]"
O=C(O)c1csc(-c2nnc3n2CCNC3)n1,"[-0.525098, 0.621057, -0.521956, 0.035411, -0.190886, 0.157474, 0.120712, 0.164541, -0.272021, -0.302387, 0.24436, -0.040121, -0.055801, -0.019213, -0.415419, -0.071032, -0.352497, 0.403504, 0.188319, 0.093537, 0.091124, 0.081246, 0.091851, 0.254802, 0.100243, 0.118251]"
Fc1ccc(-n2nnnc2C=CNc2ccc(F)cc2F)cc1,"[-0.159987, 0.299781, -0.207919, -0.120942, 0.135002, 0.029272, -0.17242, -0.082789, -0.3542, 0.283206, -0.340425, 0.139845, -0.290797, 0.076235, -0.133375, -0.233882, 0.314173, -0.158169, -0.349206, 0.23318, -0.141155, -0.129193, -0.212441, 0.150776, 0.131181, 0.136003, 0.110035, 0.314233, 0.129348, 0.149077, 0.178645, 0.127679, 0.149226]"
[O-][N+](=O)c1ccc(OC2=CC=[N+](C3CC3)CC2)cc1,"[-0.37672, 0.581733, -0.374515, 0.046587, -0.077536, -0.174753, 0.257086, -0.186629, 0.382119, -0.3584, 0.170189, 0.031291, 0.03998, -0.243964, -0.236086, -0.02692, -0.251339, -0.179882, -0.079475, 0.143164, 0.1571, 0.158563, 0.144729, 0.103737, 0.132625, 0.137777, 0.13626, 0.133951, 0.101816, 0.119792, 0.150617, 0.138886, 0.154442, 0.143773]"
CCOc1cc2c(c(Cl)c1OC)C(C)NCC2,"[-0.363795, 0.118788, -0.219844, 0.170472, -0.302072, 0.09712, -0.091305, 0.019207, -0.098736, 0.071353, -0.220378, -0.132394, 0.18023, -0.381398, -0.46374, 0.020227, -0.190366, 0.112314, 0.117298, 0.117013, 0.057498, 0.061363, 0.116309, 0.088438, 0.089629, 0.106543, 0.048535, 0.105408, 0.1077, 0.112772, 0.244675, 0.063332, 0.064622, 0.083456, 0.089724]"
C#CC1(O)C(O)C(CO)OC1n1ccc2c(N)ncnc12,"[-0.287469, -0.078823, 0.241409, -0.528991, 0.129969, -0.510696, 0.092533, 0.058407, -0.548463, -0.318265, 0.207712, -0.115438, -0.045538, -0.223601, -0.185371, 0.462339, -0.639323, -0.531263, 0.268307, -0.490667, 0.301497, 0.246171, 0.398473, 0.057741, 0.383684, 0.060512, 0.072748, 0.063542, 0.36755, 0.077563, 0.126014, 0.133749, 0.338215, 0.343442, 0.072328]"
Cn1c(=O)nc2sc(S(N)(=O)=O)nn2c1=O,"[-0.203391, -0.211978, 0.658989, -0.527084, -0.512888, 0.313092, 0.125135, -0.045464, 1.218184, -0.767109, -0.547386, -0.533049, -0.130461, -0.039379, 0.587697, -0.502104, 0.130258, 0.129271, 0.123482, 0.366886, 0.367299]"
O=C(O)C(c1ncccc1Br)C1CCCC1,"[-0.54938, 0.661637, -0.543324, -0.218086, 0.207183, -0.351336, 0.094957, -0.132603, -0.080251, 0.014097, -0.078808, 0.033046, -0.154947, -0.115121, -0.111985, -0.155341, 0.421083, 0.125701, 0.092563, 0.124088, 0.127664, 0.048923, 0.071897, 0.078143, 0.060572, 0.062036, 0.060662, 0.062141, 0.071322, 0.073465]"
Cc1nn(C)c(=O)c(C(=O)N=c2sccn2C)c1C,"[-0.392733, 0.183897, -0.28315, 0.104524, -0.241552, 0.42589, -0.554852, -0.217627, 0.604533, -0.530614, -0.548538, 0.31099, 0.052236, -0.242684, -0.031548, -0.002581, -0.211143, 0.116542, -0.365465, 0.129336, 0.128009, 0.127877, 0.119539, 0.120747, 0.128538, 0.173156, 0.134092, 0.11919, 0.121263, 0.125196, 0.129559, 0.133562, 0.133807]"
NS(=O)(=O)C1CCOCC1Cc1c(F)cccc1Cl,"[-0.797681, 1.231855, -0.603084, -0.605635, -0.159441, -0.19046, 0.074785, -0.292881, 0.040928, -0.017364, -0.19565, -0.068742, 0.254722, -0.150044, -0.239792, -0.045879, -0.188581, 0.120326, -0.086053, 0.35433, 0.359198, 0.121308, 0.094654, 0.095415, 0.065845, 0.051186, 0.073721, 0.056379, 0.062108, 0.102074, 0.100947, 0.141182, 0.113718, 0.126607]"
Cc1nc(N2CCCC2C(=O)O)c2ccccc2c1N(C)C,"[-0.395806, 0.235993, -0.425365, 0.297224, -0.220376, -0.024251, -0.136093, -0.155591, -0.022931, 0.654859, -0.549351, -0.556896, -0.058046, -0.107917, -0.103171, -0.080841, -0.138702, 0.039338, -0.007723, -0.119672, -0.2246, -0.227725, 0.124003, 0.11883, 0.125158, 0.077979, 0.062565, 0.082082, 0.078867, 0.087168, 0.086631, 0.093845, 0.41695, 0.105776, 0.10522, 0.107737, 0.098364, 0.07615, 0.103203, 0.097472, 0.103392, 0.078169, 0.098083]"
OC(c1cccc(Cl)c1)c1ncnn1C1CCCCC1,"[-0.523457, 0.146073, 0.047101, -0.13978, -0.05362, -0.166599, 0.172229, -0.137292, -0.207991, 0.18811, -0.468015, 0.141496, -0.327195, 0.070689, 0.108386, -0.188514, -0.118012, -0.12785, -0.117601, -0.176079, 0.374723, 0.087386, 0.109729, 0.112958, 0.132781, 0.131501, 0.119356, 0.057728, 0.092973, 0.067668, 0.074698, 0.062897, 0.071783, 0.068538, 0.074208, 0.069278, 0.083849, 0.085868]"
Cc1cc(C)c(C)c(S(=O)(=O)N(C)C(C)C(=O)O)c1C,"[-0.369978, 0.102153, -0.193977, 0.096587, -0.366282, 0.11346, -0.379272, -0.232789, 1.131523, -0.564478, -0.550989, -0.287451, -0.221868, 0.052684, -0.387348, 0.630124, -0.530851, -0.549842, 0.112966, -0.388349, 0.119852, 0.12072, 0.120318, 0.111632, 0.119234, 0.119222, 0.119224, 0.131151, 0.115648, 0.126246, 0.120063, 0.094039, 0.101157, 0.097912, 0.12585, 0.119788, 0.12546, 0.426307, 0.135647, 0.115622, 0.118889]"
O=C(O)c1cccnc1SN1CCN(c2ccc(F)cc2)CC1,"[-0.538737, 0.657203, -0.549052, -0.138657, -0.02599, -0.157656, 0.123908, -0.32115, 0.187833, -0.029132, -0.173494, -0.066994, -0.0484, -0.190388, 0.165623, -0.166482, -0.21569, 0.269981, -0.176548, -0.21815, -0.183306, -0.05089, -0.058323, 0.425523, 0.126567, 0.128329, 0.092181, 0.05967, 0.0815, 0.089852, 0.075447, 0.115528, 0.137353, 0.138979, 0.114906, 0.080029, 0.089968, 0.062465, 0.086194]"
Cc1ccc(-n2ncc3c(C(C)C)n[nH]c(=O)c23)cc1C,"[-0.366797, 0.09917, -0.146981, -0.159525, 0.130509, 0.148371, -0.259093, -0.035868, -0.08772, 0.154737, 0.076675, -0.359844, -0.357461, -0.228878, -0.217269, 0.468114, -0.558784, -0.033929, -0.229732, 0.114607, -0.364895, 0.117599, 0.118411, 0.115976, 0.112401, 0.128615, 0.131638, 0.060691, 0.109658, 0.105806, 0.105665, 0.106747, 0.105763, 0.109084, 0.310619, 0.119363, 0.117391, 0.121632, 0.117535]"
Cc1cccc(Cl)c1NC1CCN(C2CC2)C1=O,"[-0.364934, 0.101209, -0.163977, -0.094098, -0.165349, 0.059953, -0.116558, 0.099202, -0.42563, 0.057738, -0.212782, -0.019579, -0.176878, 0.106992, -0.266573, -0.243296, 0.467625, -0.554925, 0.12263, 0.118118, 0.120842, 0.111475, 0.110959, 0.123542, 0.254055, 0.0741, 0.087574, 0.095813, 0.076283, 0.059639, 0.067319, 0.115883, 0.123127, 0.118822, 0.131679]"
CN1CCc2c(c3ccccc3n2S(=O)(=O)c2ccccc2)C1,"[-0.228882, -0.179667, -0.016337, -0.214776, 0.140489, -0.093388, -0.014427, -0.134092, -0.125725, -0.103483, -0.191751, 0.141159, -0.273139, 1.12562, -0.530775, -0.534776, -0.111721, -0.076783, -0.084528, -0.066053, -0.084113, -0.080971, -0.032455, 0.100053, 0.097932, 0.074975, 0.07632, 0.049435, 0.112729, 0.092854, 0.111025, 0.103344, 0.103223, 0.126338, 0.117392, 0.119082, 0.112644, 0.117402, 0.120984, 0.055972, 0.078872]"
S(C1OCC(OC(=O)C)C(OC(=O)C)C1OC(=O)C)CC(=O)N,"[-0.095319, 0.110482, -0.283148, -0.011503, 0.114743, -0.307441, 0.692187, -0.552062, -0.498945, 0.082649, -0.306352, 0.694007, -0.54025, -0.502627, 0.07153, -0.31782, 0.696563, -0.543879, -0.495566, -0.295166, 0.644878, -0.57263, -0.707994, 0.076174, 0.080578, 0.098973, 0.078144, 0.15328, 0.16133, 0.16303, 0.085395, 0.159355, 0.150299, 0.16966, 0.08586, 0.150935, 0.171088, 0.151102, 0.151166, 0.141251, 0.340999, 0.355045]"
S=C(N1[C@H](C)CCCC1)NN=C(c1[n+]([O-])cccc1)C,"[-0.593793, 0.344944, -0.117771, 0.173403, -0.385538, -0.182575, -0.11446, -0.144273, -0.024289, -0.230088, -0.213847, 0.235306, 0.034247, 0.335521, -0.525437, -0.072261, -0.108749, -0.093831, -0.12443, -0.409821, 0.052735, 0.118322, 0.112916, 0.109891, 0.091916, 0.079102, 0.069717, 0.070022, 0.078821, 0.086779, 0.082665, 0.073749, 0.261375, 0.135436, 0.130775, 0.117775, 0.13167, 0.142164, 0.131614, 0.140296]"
CN(C)CCCC1C(=O)C(c2ccccc2)N(c2ccccc2)C1=O,"[-0.233399, -0.14177, -0.227041, -0.024835, -0.158446, -0.107936, -0.228835, 0.454941, -0.433871, -0.045078, 0.057991, -0.142868, -0.085316, -0.103503, -0.082128, -0.138903, -0.203702, 0.202778, -0.191969, -0.076229, -0.123981, -0.078299, -0.19342, 0.49817, -0.495311, 0.072431, 0.098093, 0.096498, 0.071003, 0.098887, 0.096384, 0.069346, 0.041477, 0.080214, 0.078107, 0.085466, 0.083905, 0.14066, 0.103569, 0.111985, 0.107398, 0.106071, 0.105742, 0.108498, 0.126623, 0.103528, 0.104143, 0.107644, 0.105289]"
O=C1CC(C(=O)NCc2ccccc2)N=C(N2CCOCC2)N1,"[-0.556817, 0.630132, -0.318148, 0.082268, 0.517923, -0.568777, -0.413251, -0.012109, 0.080176, -0.139069, -0.094503, -0.107486, -0.090955, -0.149007, -0.508083, 0.479582, -0.237208, -0.053479, 0.043778, -0.271889, 0.038918, -0.06409, -0.488694, 0.13334, 0.140288, 0.082957, 0.268693, 0.094113, 0.074379, 0.112522, 0.103117, 0.101174, 0.101336, 0.104897, 0.073999, 0.089302, 0.047119, 0.055052, 0.074712, 0.051491, 0.078179, 0.085725, 0.328394]"
NCC1CCCCN1C1=NS(=O)(=O)c2ccccc21,"[-0.694473, 0.027486, 0.113918, -0.186157, -0.119558, -0.141702, -0.025333, -0.17215, 0.347128, -0.56522, 1.168453, -0.566002, -0.568492, -0.12092, -0.07128, -0.073479, -0.07698, -0.09884, -0.021084, 0.265552, 0.28125, 0.042259, 0.056388, 0.066253, 0.098711, 0.081926, 0.073044, 0.071382, 0.082524, 0.08492, 0.071691, 0.082573, 0.130783, 0.118241, 0.116437, 0.120748]"
CSc1cc(OC2CC2)cnc1Br,"[-0.34435, -0.071042, 0.00885, -0.205568, 0.224403, -0.240833, 0.163885, -0.269502, -0.263487, 0.011541, -0.314605, 0.192892, -0.143217, 0.133259, 0.13216, 0.151327, 0.130985, 0.072837, 0.125611, 0.132607, 0.121039, 0.135487, 0.115723]"
CN1CCN(c2nc(=O)c3cccnc3s2)CC1,"[-0.23232, -0.18322, -0.051006, -0.039204, -0.096322, 0.321968, -0.531259, 0.556547, -0.537186, -0.129461, -0.01436, -0.155751, 0.120788, -0.355721, 0.209356, -0.079762, -0.045109, -0.042901, 0.102208, 0.076188, 0.101561, 0.094148, 0.064348, 0.100479, 0.080863, 0.122626, 0.126055, 0.096494, 0.082369, 0.096372, 0.083275, 0.057939]"
COc1nc(-c2ccccc2Br)oc(=O)c1C,"[-0.123705, -0.179253, 0.405473, -0.501171, 0.463771, -0.066762, -0.086112, -0.09758, -0.052633, -0.143911, 0.104175, -0.108734, -0.287828, 0.558871, -0.525368, -0.210149, -0.315918, 0.103624, 0.104533, 0.110109, 0.126433, 0.117014, 0.117388, 0.1265, 0.118416, 0.12384, 0.118975]"
Cc1cc(C)n2ncc(S(=O)(=O)N3CCN(C)CC3)c2n1,"[-0.41282, 0.36833, -0.331083, 0.296168, -0.409949, 0.076175, -0.300454, 0.060705, -0.331178, 1.134229, -0.571641, -0.593806, -0.296092, -0.037885, -0.065665, -0.178824, -0.226649, -0.060371, -0.036649, 0.28861, -0.40077, 0.140333, 0.135844, 0.141543, 0.151624, 0.147542, 0.152931, 0.149812, 0.142055, 0.097249, 0.081442, 0.075201, 0.049472, 0.075267, 0.097627, 0.097643, 0.079128, 0.042825, 0.087487, 0.084597]"
CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](CSCC(N)=O)C1,"[-0.230373, -0.184034, -0.033037, -0.173478, -0.039093, 0.072982, -0.127618, -0.1606, 0.149492, -0.155172, -0.156562, -0.123299, 0.001112, -0.172873, -0.112825, -0.296767, 0.657763, -0.704572, -0.600314, -0.057565, 0.094703, 0.102066, 0.074457, 0.076336, 0.046825, 0.082471, 0.07999, 0.057871, 0.109977, 0.129127, 0.127658, 0.109097, 0.070503, 0.096856, 0.101238, 0.123893, 0.146379, 0.355155, 0.347028, 0.06164, 0.053564]"
[S+](O)(c1c([N+]([O-])=O)cc([N+]([O-])=O)cc1)Cc1ccccc1,"[0.666774, -0.4931, -0.061774, 0.064029, 0.575623, -0.282891, -0.376263, -0.105689, 0.100849, 0.574773, -0.338575, -0.346855, -0.049336, -0.053423, -0.293147, 0.085358, -0.142124, -0.079548, -0.075675, -0.080213, -0.136099, 0.452397, 0.167085, 0.160108, 0.14746, 0.169306, 0.169201, 0.116026, 0.117338, 0.116716, 0.116889, 0.114777]"
CCOC(=O)c1c(C)oc2cc(Cl)c(O)c(CN(C)C)c12,"[-0.37199, 0.127702, -0.304276, 0.616992, -0.514298, -0.268521, 0.326189, -0.415955, -0.200988, 0.18901, -0.243025, 0.021987, -0.11065, 0.193491, -0.472111, -0.02953, -0.056406, -0.118587, -0.237334, -0.224809, -0.037323, 0.118599, 0.112818, 0.112917, 0.062997, 0.059939, 0.144781, 0.146165, 0.142424, 0.157804, 0.386841, 0.062396, 0.084769, 0.100999, 0.076507, 0.096017, 0.096256, 0.092008, 0.076194]"
O=C(O)C1(NS(=O)(=O)C(F)F)CCCCCC1,"[-0.540086, 0.602751, -0.506911, 0.159849, -0.586847, 1.077569, -0.524485, -0.510948, 0.26559, -0.170698, -0.169825, -0.173507, -0.11755, -0.126445, -0.123055, -0.110962, -0.202432, 0.422467, 0.314076, 0.095453, 0.098653, 0.093648, 0.078824, 0.065481, 0.066502, 0.063668, 0.066121, 0.061885, 0.07376, 0.076115, 0.0929, 0.088441]"
Cc1cc(C)n(C(C)C(=O)Nc2sc(C)c(C)c2C(N)=O)c(=O)n1,"[-0.407557, 0.418985, -0.391884, 0.346795, -0.420021, -0.195541, 0.053527, -0.371428, 0.523076, -0.518467, -0.378354, 0.165603, 0.016058, 0.01298, -0.350429, 0.065886, -0.354224, -0.255755, 0.625679, -0.680814, -0.596693, 0.637744, -0.591394, -0.546196, 0.135325, 0.135766, 0.137993, 0.141443, 0.14383, 0.146514, 0.139726, 0.08636, 0.118037, 0.139527, 0.122857, 0.315989, 0.12204, 0.127306, 0.132666, 0.116305, 0.120429, 0.126304, 0.330092, 0.353914]"
NCCN1CCN2C(=O)CN(C(=O)c3ccccc3)CC12,"[-0.693524, 0.049266, -0.074269, -0.229608, -0.047147, -0.029373, -0.216424, 0.503242, -0.564191, -0.158788, -0.151596, 0.47378, -0.54044, -0.023818, -0.120227, -0.089263, -0.095102, -0.087894, -0.120056, -0.124198, 0.173473, 0.285543, 0.278393, 0.062527, 0.059253, 0.067964, 0.05108, 0.083886, 0.066497, 0.097904, 0.073295, 0.116297, 0.136426, 0.11793, 0.108177, 0.105205, 0.108379, 0.113176, 0.098732, 0.100944, 0.034549]"
CNC(=O)C1(S(=O)(=O)c2cc(C)ccc2C)CCCC1,"[-0.153936, -0.378322, 0.52074, -0.536532, -0.099639, 1.030004, -0.575341, -0.552678, -0.153677, -0.142589, 0.155962, -0.375543, -0.131699, -0.150826, 0.166184, -0.387467, -0.170404, -0.115985, -0.123072, -0.165236, 0.093829, 0.117735, 0.09101, 0.291705, 0.116381, 0.12046, 0.123876, 0.119612, 0.114599, 0.114843, 0.1363, 0.117431, 0.123605, 0.084468, 0.090626, 0.081693, 0.067798, 0.066376, 0.079693, 0.096251, 0.091767]"
CC1(C)OC2CN(Cc3ccccc3)C(CO)C2O1,"[-0.468875, 0.552355, -0.466062, -0.371347, 0.154395, -0.103448, -0.217096, -0.062696, 0.088127, -0.158111, -0.097079, -0.114569, -0.097718, -0.141917, 0.027399, 0.075078, -0.551648, 0.11013, -0.356632, 0.132473, 0.123141, 0.131609, 0.12959, 0.131629, 0.129003, 0.055949, 0.073205, 0.065342, 0.052665, 0.084264, 0.103081, 0.10057, 0.10146, 0.101365, 0.103229, 0.055678, 0.057612, 0.043966, 0.371079, 0.052804]"
O=C(O)c1cc(F)c(F)c(Br)c1Cl,"[-0.500728, 0.658453, -0.534197, -0.11708, -0.192723, 0.201309, -0.11827, 0.159158, -0.105089, -0.050576, -0.026211, 0.088532, -0.06086, 0.427681, 0.170601]"
O=C(CN1CCOCC1)N1CCCc2c1c(=O)oc1ccc(O)cc21,"[-0.489745, 0.518473, -0.183254, -0.177445, -0.076667, 0.047407, -0.294525, 0.044836, -0.08217, -0.210714, -0.021593, -0.150492, -0.154521, 0.055917, -0.031398, 0.534736, -0.501727, -0.245167, 0.208771, -0.167913, -0.220429, 0.310367, -0.510461, -0.252194, -0.039933, 0.08385, 0.107878, 0.078632, 0.064438, 0.066669, 0.040442, 0.046156, 0.063696, 0.069398, 0.091284, 0.092791, 0.078732, 0.0916, 0.09425, 0.103612, 0.1006, 0.141326, 0.130877, 0.407833, 0.13578]"
CC12CC3(C)CC(C)(C1)CC(C(O)C(=O)O)(C2)C3,"[-0.391079, 0.201915, -0.232139, 0.199887, -0.3896, -0.237143, 0.199103, -0.38911, -0.235082, -0.227497, 0.126679, 0.056883, -0.536219, 0.633612, -0.551474, -0.553563, -0.234547, -0.245273, 0.104765, 0.104858, 0.104423, 0.0783, 0.080986, 0.104343, 0.10388, 0.104443, 0.079694, 0.078285, 0.103865, 0.104128, 0.104157, 0.07974, 0.079814, 0.08205, 0.080509, 0.075295, 0.383196, 0.439725, 0.079991, 0.082956, 0.084799, 0.080447]"
NCC(=O)c1cc2cccc(Br)c2s1,"[-0.669861, -0.06274, 0.427168, -0.461179, -0.098958, -0.134172, 0.071638, -0.122269, -0.085044, -0.127188, 0.069542, -0.099302, -0.032027, 0.02988, 0.293172, 0.284776, 0.100306, 0.099606, 0.146546, 0.12301, 0.117037, 0.130058]"
Cc1nc2ccc(N3CCOCC3)nn2c(=O)c1N,"[-0.382412, 0.225474, -0.480211, 0.286301, -0.122872, -0.174422, 0.287852, -0.166288, -0.071667, 0.044543, -0.305658, 0.047738, -0.072162, -0.306898, 0.025892, 0.389314, -0.532371, 0.017466, -0.615188, 0.124944, 0.132134, 0.125629, 0.149662, 0.137677, 0.075046, 0.094253, 0.077972, 0.0562, 0.052877, 0.07855, 0.076164, 0.093716, 0.318112, 0.312636]"
CNC[C@H](O)[C@H](c1ccccc1)n1c(C)cc2ccccc12,"[-0.177944, -0.396914, -0.065229, 0.185178, -0.546659, 0.01363, 0.052037, -0.153719, -0.091542, -0.111458, -0.091506, -0.137639, -0.128402, 0.22927, -0.39963, -0.367488, 0.025208, -0.152303, -0.141863, -0.122944, -0.196518, 0.107687, 0.087601, 0.067934, 0.095375, 0.246278, 0.073609, 0.064469, 0.05328, 0.383607, 0.076526, 0.11492, 0.108396, 0.108276, 0.108944, 0.101142, 0.134492, 0.140299, 0.122606, 0.146378, 0.113348, 0.100768, 0.106514, 0.113986]"
OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1nnn[nH]1,"[-0.535294, 0.213178, -0.003056, -0.099397, -0.147306, 0.157872, -0.141553, -0.150959, -0.10399, 0.002441, -0.09926, -0.155007, 0.157375, -0.139561, -0.146788, -0.109557, 0.224078, -0.298095, -0.083726, -0.102641, -0.168642, 0.394924, 0.111882, 0.132248, 0.130452, 0.117838, 0.127402, 0.131629, 0.132309, 0.116175, 0.335028]"
O1c2c(cc(OC)cc2)C(C(C#N)C#N)C2C(N)=C(C#N)C(N)=CC12,"[-0.267852, 0.191517, -0.047925, -0.243404, 0.249848, -0.213949, -0.131361, -0.207349, -0.166702, -0.024542, -0.054172, 0.295444, -0.392221, 0.287496, -0.394942, -0.153749, 0.315374, -0.597205, -0.234678, 0.29638, -0.482262, 0.289626, -0.670434, -0.426424, 0.217716, 0.12729, 0.096791, 0.094404, 0.107995, 0.12017, 0.134224, 0.095248, 0.14793, 0.110162, 0.347645, 0.325825, 0.327625, 0.346634, 0.13849, 0.045334]"
O1c2c(c(OC)cc(OC)c2)C[C@H]2[C@]1(C)OC[C@@H]2C,"[-0.30724, 0.269363, -0.177025, 0.256936, -0.200168, -0.129658, -0.423067, 0.304843, -0.210958, -0.129771, -0.389851, -0.140546, -0.119347, 0.467413, -0.470032, -0.341094, 0.031988, 0.025564, -0.364673, 0.098452, 0.098256, 0.106835, 0.120414, 0.096713, 0.106991, 0.096212, 0.15036, 0.083642, 0.09026, 0.08832, 0.130267, 0.138293, 0.130057, 0.07667, 0.051029, 0.06229, 0.107677, 0.109055, 0.105528]"
O=C1O[C@@H]2[C@@H](C(C=O)=C)[C@@](C=C)(C)C[C@H](O)[C@H]2C1=C,"[-0.506965, 0.566839, -0.311808, 0.149358, -0.120198, 0.034344, 0.31325, -0.43402, -0.270622, 0.172052, -0.087715, -0.304713, -0.388122, -0.268369, 0.243242, -0.555082, -0.132648, -0.0253, -0.252521, 0.05193, 0.085618, 0.040395, 0.148465, 0.144384, 0.090725, 0.135983, 0.14009, 0.112987, 0.119273, 0.111034, 0.098737, 0.092006, 0.032898, 0.376146, 0.10503, 0.14962, 0.143681]"
[O-][N+](=O)/C=C1/N(CC2COC(C)(C)C2)CCCN1,"[-0.502217, 0.637923, -0.495101, -0.406808, 0.361974, -0.148958, -0.062045, -0.021945, 0.033511, -0.338302, 0.388906, -0.429849, -0.4317, -0.246328, -0.017234, -0.187832, 0.036776, -0.356309, 0.138475, 0.079185, 0.090649, 0.063996, 0.057641, 0.052119, 0.120464, 0.113093, 0.119801, 0.117624, 0.119118, 0.116132, 0.099263, 0.099126, 0.089004, 0.072352, 0.089597, 0.105342, 0.063486, 0.082305, 0.296763]"
Cc1cc(N2CC(C(C)C)NCC2C(C)C)on1,"[-0.374991, 0.292565, -0.448317, 0.330259, -0.188458, -0.078892, 0.100889, 0.078244, -0.357964, -0.368331, -0.454589, -0.052416, 0.068825, 0.061515, -0.356399, -0.361246, -0.094158, -0.345808, 0.131955, 0.130414, 0.130637, 0.169663, 0.068312, 0.087747, 0.051524, 0.045407, 0.104471, 0.103778, 0.093254, 0.107919, 0.097906, 0.100926, 0.237619, 0.074894, 0.082078, 0.052098, 0.060461, 0.101796, 0.098797, 0.107362, 0.100788, 0.109111, 0.100353]"
Fc1c(=O)n(C2OC(CO)C(O)C2)ccc1CC(=O)N,"[-0.119481, 0.064758, 0.396243, -0.552527, -0.128587, 0.293386, -0.338125, 0.084205, 0.049485, -0.553611, 0.209419, -0.565162, -0.277271, 0.038962, -0.248986, 0.057614, -0.299951, 0.649345, -0.596915, -0.701609, 0.073698, 0.051351, 0.062915, 0.074999, 0.384707, 0.050087, 0.38257, 0.117296, 0.129606, 0.106527, 0.139566, 0.138762, 0.139921, 0.354922, 0.331881]"
s1c2c(cc(OC)cc2)c2c1C(=O)NCCN2CC=C,"[0.009513, -0.007087, 0.00558, -0.243076, 0.255164, -0.213704, -0.134642, -0.228561, -0.097161, 0.117155, -0.216992, 0.553947, -0.585323, -0.432617, 0.00354, -0.051459, -0.160914, -0.029357, -0.056321, -0.338596, 0.122868, 0.096239, 0.096107, 0.110018, 0.124112, 0.121617, 0.313847, 0.07888, 0.095362, 0.077398, 0.072029, 0.091948, 0.077764, 0.097277, 0.141603, 0.133842]"
O=C1C(c2ccc(F)cc2)C(c2ccccc2)N(c2nc[nH]n2)C1O,"[-0.415106, 0.39399, -0.172681, 0.065848, -0.10004, -0.220694, 0.302066, -0.172675, -0.228491, -0.104191, 0.078293, 0.046927, -0.123773, -0.083259, -0.105638, -0.090477, -0.130696, -0.288157, 0.407877, -0.48556, 0.161925, -0.126205, -0.384024, 0.220994, -0.545052, 0.124426, 0.109412, 0.140583, 0.139963, 0.109855, 0.068969, 0.098279, 0.100351, 0.101095, 0.101608, 0.103486, 0.122256, 0.318619, 0.074863, 0.385032]"
Clc1ccc(CC(OCC)=NNC(=S)N)cc1,"[-0.149138, 0.150788, -0.165093, -0.125023, 0.114454, -0.289057, 0.422167, -0.241209, 0.121521, -0.364522, -0.386553, -0.248363, 0.466448, -0.577038, -0.650368, -0.11847, -0.159835, 0.129108, 0.114347, 0.116119, 0.131041, 0.060511, 0.0628, 0.115817, 0.116664, 0.115136, 0.292045, 0.342018, 0.359086, 0.118607, 0.125992]"
S(c1nc2n(c(=O)c1C=O)cc(C)cc2)Cc1ccccc1,"[-0.065149, 0.231294, -0.459429, 0.361451, -0.090254, 0.496639, -0.511065, -0.297572, 0.365502, -0.421194, -0.025833, 0.10809, -0.371295, -0.068748, -0.189056, -0.1739, 0.102832, -0.147003, -0.094007, -0.102656, -0.088889, -0.144025, 0.033484, 0.12937, 0.127521, 0.127629, 0.127942, 0.12606, 0.143446, 0.115263, 0.11449, 0.112812, 0.106929, 0.106135, 0.102964, 0.110222]"
Cc1ccc2c(c1F)C(C1=CC(O)C(O)C(O)C1)NCC2,"[-0.356248, 0.036857, -0.147657, -0.180855, 0.085116, -0.116266, 0.181447, -0.134514, 0.111456, 0.075788, -0.263993, 0.199454, -0.567936, 0.102571, -0.57063, 0.21458, -0.555782, -0.229934, -0.445377, 0.017497, -0.183486, 0.122065, 0.117811, 0.118769, 0.1098, 0.108675, 0.041923, 0.112779, 0.059262, 0.376002, 0.047081, 0.381412, 0.027911, 0.363121, 0.095057, 0.109271, 0.250413, 0.068522, 0.039819, 0.087645, 0.090576]"
Cc1ccccc1OCC(O)C(=O)N1CCc2c(nc[nH]c2=O)C1,"[-0.357197, 0.054809, -0.146271, -0.138804, -0.087691, -0.238684, 0.198117, -0.231341, -0.008482, 0.120405, -0.535394, 0.426267, -0.547526, -0.147077, -0.046853, -0.161315, -0.149718, 0.230311, -0.449133, 0.270095, -0.364645, 0.524924, -0.577235, -0.093475, 0.116099, 0.114479, 0.115276, 0.103453, 0.100162, 0.104497, 0.119136, 0.076367, 0.084399, 0.084246, 0.388636, 0.0838, 0.100233, 0.095855, 0.105301, 0.100675, 0.342199, 0.121382, 0.099721]"
CSCC[C@@H](N=CC1=C(O)OC(C)(C)OC1=O)C(=O)O,"[-0.350458, -0.123729, -0.144997, -0.160398, -0.00566, -0.33902, 0.167383, -0.397825, 0.569971, -0.448011, -0.352531, 0.572308, -0.457747, -0.484242, -0.374063, 0.607672, -0.531942, 0.625208, -0.513894, -0.535544, 0.146429, 0.126987, 0.131632, 0.099804, 0.095138, 0.102708, 0.072926, 0.096749, 0.085069, 0.430726, 0.148086, 0.142264, 0.148124, 0.146564, 0.154253, 0.143952, 0.406108]"
COCC(=O)N1CCC(C(=O)NC2CC3CC(C2C)C3(C)C)CC1,"[-0.139836, -0.231429, -0.075208, 0.463493, -0.541302, -0.18419, -0.023698, -0.166219, -0.095155, 0.539879, -0.568735, -0.45802, 0.145712, -0.202993, -0.019288, -0.226905, -0.058397, 0.012253, -0.365305, 0.17661, -0.383045, -0.383486, -0.175702, -0.031478, 0.089547, 0.07374, 0.102608, 0.097246, 0.081321, 0.090989, 0.066264, 0.089804, 0.09207, 0.079313, 0.28261, 0.058314, 0.081867, 0.079931, 0.057319, 0.079396, 0.085069, 0.061873, 0.049056, 0.107945, 0.102868, 0.108514, 0.108237, 0.10727, 0.109273, 0.105394, 0.104915, 0.106202, 0.08601, 0.091633, 0.080863, 0.074982]"
CNC(=S)N1CC(C)N(CC2CC2)Cc2cc(Cl)ccc21,"[-0.170744, -0.239462, 0.384883, -0.580251, -0.24967, -0.061809, 0.146523, -0.394249, -0.241645, -0.043271, -0.01867, -0.244264, -0.246253, -0.072656, 0.024829, -0.207742, 0.143119, -0.160243, -0.158624, -0.161239, 0.139645, 0.105438, 0.108675, 0.123686, 0.31533, 0.075809, 0.095775, 0.042798, 0.114558, 0.114273, 0.115234, 0.051624, 0.072357, 0.080739, 0.109933, 0.10538, 0.110519, 0.113901, 0.089553, 0.077744, 0.12405, 0.133912, 0.130504]"
N=C(N)c1ccc(-c2ccc3c(c2)OCCO3)[nH]c1=O,"[-0.745768, 0.506056, -0.709399, -0.203811, -0.008975, -0.262417, 0.249033, 0.007991, -0.146328, -0.181805, 0.143737, 0.147863, -0.22077, -0.236806, 0.013358, 0.01469, -0.233614, -0.35468, 0.531832, -0.575656, 0.311188, 0.323926, 0.318213, 0.117082, 0.131957, 0.115001, 0.13641, 0.136344, 0.07943, 0.099184, 0.080838, 0.095094, 0.320802]"
NC(=O)Cc1ccc(S(=O)(=O)N2CCCC2)s1,"[-0.717714, 0.647897, -0.586115, -0.307648, 0.070732, -0.1843, -0.085004, -0.212892, 1.119786, -0.55809, -0.567009, -0.312869, -0.014977, -0.140387, -0.140268, -0.012187, 0.109649, 0.356033, 0.343105, 0.139012, 0.147497, 0.141632, 0.143064, 0.067408, 0.089821, 0.077849, 0.077195, 0.076612, 0.077595, 0.067763, 0.08681]"
s1nnc(C(Sc2nn3c(n2)nc(C)cc3C)C(=O)NC)c1,"[0.179341, -0.172673, -0.13651, 0.156846, -0.147982, -0.023033, 0.284267, -0.358367, 0.05188, 0.438737, -0.500421, -0.460592, 0.381974, -0.410255, -0.346831, 0.299783, -0.412559, 0.51934, -0.540997, -0.357604, -0.159342, -0.21439, 0.137704, 0.137893, 0.138506, 0.136706, 0.155723, 0.150822, 0.150599, 0.150532, 0.272586, 0.111924, 0.102471, 0.095136, 0.188787]"
S1(=O)(=O)N=C(N)c2nc(C(F)(F)F)c(C(F)(F)F)nc2N1,"[1.313137, -0.540161, -0.540924, -0.601231, 0.494563, -0.600004, -0.005918, -0.215967, -0.04088, 0.741068, -0.242186, -0.233539, -0.24341, 0.059877, 0.730697, -0.232039, -0.232758, -0.226334, -0.330878, 0.396166, -0.518202, 0.348355, 0.363723, 0.356845]"
O=C1Nc2cc(Br)oc2NC12CCOCC2,"[-0.547145, 0.499707, -0.38311, 0.043915, -0.314155, 0.163095, -0.083336, -0.193021, 0.260353, -0.449677, 0.177655, -0.241789, 0.075661, -0.314919, 0.082872, -0.25921, 0.341236, 0.177382, 0.304219, 0.112437, 0.103134, 0.067516, 0.048422, 0.068098, 0.039474, 0.111868, 0.109319]"
Nc1cccc2nc(CCc3ccccc3F)oc12,"[-0.65912, 0.222946, -0.246158, -0.084755, -0.212916, 0.148889, -0.47636, 0.431497, -0.231983, -0.136945, -0.011921, -0.130626, -0.121391, -0.077522, -0.229789, 0.238755, -0.156265, -0.222696, 0.045205, 0.324484, 0.336775, 0.122385, 0.103895, 0.121777, 0.120459, 0.121623, 0.095179, 0.093647, 0.116151, 0.106446, 0.110195, 0.138137]"
Cn1cnc2c1CCN(CC1CC1)C2CN1CCCC1,"[-0.223519, 0.022995, 0.046554, -0.449133, 0.062841, 0.032417, -0.195407, -0.023223, -0.23428, -0.042085, -0.019983, -0.246964, -0.234104, 0.054053, -0.072931, -0.212043, -0.020865, -0.146213, -0.14468, -0.030329, 0.112521, 0.125266, 0.110102, 0.106959, 0.081394, 0.091864, 0.067284, 0.073894, 0.04504, 0.073953, 0.071347, 0.110758, 0.106796, 0.108937, 0.107024, 0.066506, 0.045499, 0.062399, 0.052533, 0.06809, 0.069031, 0.065605, 0.069144, 0.065148, 0.068731, 0.051074]"
CC[C@@H](CC(=N)N)N(Cc1cccs1)C(C)C,"[-0.321892, -0.137407, 0.129094, -0.313097, 0.54983, -0.7888, -0.683179, -0.254892, -0.053832, 0.016481, -0.186121, -0.116842, -0.198248, 0.052235, 0.209289, -0.396718, -0.38864, 0.106138, 0.097319, 0.100293, 0.074331, 0.072138, 0.04708, 0.099137, 0.111922, 0.287984, 0.317458, 0.325896, 0.065426, 0.082927, 0.126889, 0.118539, 0.148616, 0.042522, 0.109256, 0.110318, 0.114359, 0.108304, 0.107661, 0.108227]"
Cc1c(Cl)ccc2c(CCC(C)N)c(C)n(C)c12,"[-0.358379, 0.023695, 0.078617, -0.150395, -0.1996, -0.120926, -0.045114, -0.110602, -0.125589, -0.202327, 0.257549, -0.382219, -0.734067, 0.128389, -0.384346, -0.022385, -0.216647, 0.043733, 0.113897, 0.121544, 0.119104, 0.117703, 0.111217, 0.072139, 0.078459, 0.074268, 0.074108, 0.031924, 0.108465, 0.105955, 0.108189, 0.281933, 0.281593, 0.125006, 0.13657, 0.123264, 0.114162, 0.11841, 0.102703]"
CN1CCc2[nH]c(=S)c(C#N)c(-c3cccs3)c2C1,"[-0.225993, -0.170093, -0.020993, -0.22709, 0.253948, -0.249637, 0.272164, -0.554863, -0.075722, 0.287515, -0.429723, 0.094173, -0.025886, -0.143691, -0.10949, -0.183884, 0.088791, -0.072843, -0.060583, 0.103003, 0.105454, 0.082048, 0.054374, 0.083728, 0.119888, 0.119386, 0.320707, 0.136099, 0.13014, 0.155796, 0.056769, 0.086507]"
S=C(N)c1n[nH]c2nc(SC)nc(SC)c12,"[-0.468879, 0.341057, -0.555384, 0.090681, -0.257096, -0.174337, 0.345419, -0.466659, 0.36173, -0.041861, -0.349072, -0.428878, 0.244015, 0.008137, -0.346452, -0.200021, 0.344011, 0.351666, 0.328744, 0.156167, 0.138349, 0.13938, 0.141192, 0.140337, 0.157754]"
S(=O)(=O)(N1[C@H](C(C)C)C(=O)N(O)C(=O)C1)c1ccc(OC)cc1,"[1.115994, -0.567034, -0.552651, -0.324825, -0.019685, 0.086643, -0.366494, -0.374003, 0.469741, -0.466513, -0.0555, -0.377658, 0.502952, -0.47765, -0.154792, -0.154042, -0.041388, -0.232332, 0.292119, -0.198113, -0.138611, -0.200398, -0.044734, 0.092065, 0.062705, 0.108519, 0.112852, 0.108037, 0.101152, 0.118498, 0.113633, 0.388867, 0.124389, 0.110665, 0.128864, 0.132315, 0.117561, 0.102799, 0.103367, 0.140611, 0.112076]"
Clc1ccc(C2(O)N(C(CO)(C)C)C(=O)c3c2cccc3)cc1,"[-0.142713, 0.155945, -0.162415, -0.086196, -0.004651, 0.37069, -0.560735, -0.331128, 0.299386, 0.031253, -0.53529, -0.409357, -0.4183, 0.482763, -0.519562, -0.081404, -0.041582, -0.109432, -0.075825, -0.100707, -0.081777, -0.095642, -0.153905, 0.128729, 0.124882, 0.399164, 0.062982, 0.073586, 0.373464, 0.113462, 0.117321, 0.120999, 0.117385, 0.122384, 0.117238, 0.119191, 0.10971, 0.110208, 0.117096, 0.113556, 0.129227]"
[O-][N+](=O)c1cc(C=[N+]([O-])[C@@]2(C)C(=NO)C[C@H]3C(C)(C)[C@H]3C2)ccc1,"[-0.393406, 0.586773, -0.397529, 0.050638, -0.150383, 0.102359, -0.134053, 0.299684, -0.447304, 0.159249, -0.407267, 0.165402, -0.19748, -0.383289, -0.18698, -0.103112, 0.182163, -0.372684, -0.378821, -0.105042, -0.196933, -0.097358, -0.077884, -0.121288, 0.130773, 0.103425, 0.119756, 0.136433, 0.129636, 0.383361, 0.105867, 0.111465, 0.087021, 0.112273, 0.115165, 0.107561, 0.106782, 0.10936, 0.106889, 0.081487, 0.089776, 0.103965, 0.113662, 0.120225, 0.129663]"
O=C(c1cc2cc(Br)ccc2oc1=O)n1cncn1,"[-0.437883, 0.526399, -0.235558, 0.00464, -0.013093, -0.142678, 0.094356, -0.115632, -0.078187, -0.176172, 0.259455, -0.231717, 0.576564, -0.508644, 0.004645, 0.149069, -0.399907, 0.177516, -0.291971, 0.151526, 0.139932, 0.134188, 0.150987, 0.131682, 0.130485]"
NC(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1,"[-0.676324, 0.603527, -0.575788, -0.112495, 0.17818, -0.172401, -0.118126, -0.130255, 1.121691, -0.544767, -0.562569, -0.298895, -0.007404, -0.203342, 0.06869, -0.153642, -0.105719, -0.10416, -0.145017, 0.020068, -0.053337, 0.350689, 0.334232, 0.172571, 0.132385, 0.08359, 0.087266, 0.099732, 0.098399, 0.10832, 0.103904, 0.102169, 0.107386, 0.102299, 0.089144]"
Nc1c([N+](=O)[O-])ncn1C1OC(COP(=O)(O)O)C(O)C1O,"[-0.620335, 0.328766, -0.023173, 0.592695, -0.45952, -0.480732, -0.427318, 0.140857, -0.148395, 0.221285, -0.31505, 0.093455, 0.047431, -0.468525, 1.548356, -0.847531, -0.680071, -0.695703, 0.126274, -0.55887, 0.134855, -0.540825, 0.355922, 0.352578, 0.132787, 0.079544, 0.05394, 0.093963, 0.092602, 0.469885, 0.462394, 0.063994, 0.385709, 0.097614, 0.391141]"
Cc1ccc(S(=O)(=O)Cc2ncc(C(=O)O)cn2)cc1,"[-0.38566, 0.19138, -0.158926, -0.075988, -0.127681, 1.0997, -0.580182, -0.570856, -0.411613, 0.445096, -0.377277, 0.131783, -0.177506, 0.64816, -0.511571, -0.53938, 0.160414, -0.371069, -0.066911, -0.157802, 0.125993, 0.128533, 0.121981, 0.121244, 0.120318, 0.173942, 0.172128, 0.108693, 0.416375, 0.115069, 0.11226, 0.119352]"
COCc1cc(C)nc2sc(-c3nnc(C)o3)c(N)c12,"[-0.141272, -0.229422, 0.012007, 0.119677, -0.266375, 0.347332, -0.407457, -0.412103, 0.177227, 0.011, -0.246714, 0.353666, -0.321695, -0.335722, 0.43446, -0.437596, -0.23832, 0.276309, -0.604331, -0.141755, 0.105291, 0.084516, 0.084786, 0.072508, 0.073073, 0.127573, 0.132706, 0.132188, 0.129344, 0.159954, 0.156264, 0.15459, 0.312786, 0.325503]"
S1(=O)(=O)CC2SC(=S)N(c3ccccc3)C2C1,"[1.165555, -0.592103, -0.600002, -0.336332, 0.011463, -0.052549, 0.197962, -0.422149, -0.141086, 0.169806, -0.157437, -0.076522, -0.097207, -0.076806, -0.168503, 0.128062, -0.373798, 0.161846, 0.15709, 0.103997, 0.126302, 0.113074, 0.111451, 0.110185, 0.128616, 0.084531, 0.159347, 0.165206]"
COCOc1ccc2c(c1)SC(c1ccc(N)cc1)N2,"[-0.125623, -0.266519, 0.210137, -0.297273, 0.251897, -0.223956, -0.184315, 0.157671, 0.002026, -0.266565, -0.116398, 0.132188, -0.022466, -0.114683, -0.231992, 0.304225, -0.667059, -0.226758, -0.108326, -0.421252, 0.083798, 0.103713, 0.088237, 0.05785, 0.059092, 0.126623, 0.123477, 0.134501, 0.068378, 0.106051, 0.118562, 0.321494, 0.318941, 0.120558, 0.101774, 0.281993]"
O=C(O)c1nc(-c2c(F)ccc3cccnc23)no1,"[-0.466345, 0.598755, -0.509832, 0.229808, -0.387318, 0.331614, -0.184403, 0.300306, -0.134926, -0.21537, -0.077117, 0.014701, -0.07531, -0.155884, 0.130383, -0.36437, 0.204689, -0.21323, -0.068517, 0.430244, 0.152729, 0.123613, 0.122251, 0.124328, 0.089201]"
Cn1cc2c(c1Br)C(C(C)(C)C)COC2,"[-0.231003, 0.058781, -0.168951, -0.067821, -0.072015, 0.029316, -0.084537, -0.064772, 0.241433, -0.383442, -0.388336, -0.388902, 0.045471, -0.299047, 0.054689, 0.11196, 0.131021, 0.108368, 0.12454, 0.059528, 0.098551, 0.112757, 0.10455, 0.108016, 0.098939, 0.097857, 0.110157, 0.108861, 0.101954, 0.041669, 0.071452, 0.04825, 0.080705]"
Cc1cc(C(C)N)c2c(C(F)(F)F)cccc2n1,"[-0.409747, 0.343486, -0.240035, 0.073504, 0.218537, -0.404398, -0.70934, -0.022012, -0.165479, 0.760909, -0.259557, -0.238958, -0.259346, -0.086704, -0.077397, -0.144514, 0.211053, -0.433599, 0.132061, 0.128979, 0.132497, 0.126252, 0.045226, 0.11045, 0.113635, 0.116497, 0.278325, 0.297549, 0.1226, 0.11391, 0.125618]"
CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)[nH]c23)CC1,"[-0.237799, -0.191567, -0.015103, -0.187519, 0.089584, -0.213247, 0.336984, -0.477188, -0.417955, 0.369645, -0.505729, -0.283138, 0.446391, -0.580172, -0.378797, 0.250709, 0.016817, -0.129894, -0.092553, -0.095835, -0.090452, -0.126983, -0.302117, 0.21722, -0.190747, -0.017783, 0.078042, 0.100973, 0.101387, 0.078454, 0.057326, 0.113547, 0.41735, 0.162976, 0.383295, 0.149014, 0.115624, 0.115754, 0.110577, 0.115319, 0.117813, 0.289491, 0.089278, 0.093481, 0.071762, 0.045764]"
c1ccc(CC(c2ncnn2C2CCCCC2)n2cnnn2)cc1,"[-0.106626, -0.086246, -0.146871, 0.100336, -0.219134, 0.045882, 0.197083, -0.44673, 0.147087, -0.324959, 0.063343, 0.11, -0.181638, -0.118575, -0.128315, -0.117799, -0.181372, 0.09296, 0.07711, -0.276501, -0.084018, -0.125694, -0.156143, -0.091497, 0.105756, 0.108743, 0.109159, 0.111872, 0.119355, 0.086573, 0.124441, 0.047458, 0.091663, 0.085034, 0.07679, 0.067864, 0.074919, 0.070366, 0.066442, 0.077129, 0.091596, 0.083943, 0.159052, 0.095238, 0.104922]"
CN1CCNC(c2nc(-c3cncs3)no2)C1,"[-0.234528, -0.162777, -0.059313, -0.008949, -0.424637, 0.052779, 0.369226, -0.473216, 0.306542, -0.084085, 0.029382, -0.311036, 0.014011, 0.105175, -0.265661, -0.095098, -0.08381, 0.074812, 0.10054, 0.105271, 0.059548, 0.05638, 0.086081, 0.067247, 0.252215, 0.076903, 0.128291, 0.146454, 0.094437, 0.077814]"
O=CNc1c(NCc2ccc(OC)cc2)nc(C)nc1-c1occc1,"[-0.524225, 0.439267, -0.382263, -0.036614, 0.346622, -0.357408, -0.001055, 0.031895, -0.113063, -0.241744, 0.260366, -0.214531, -0.132838, -0.21842, -0.118857, -0.509202, 0.486496, -0.431116, -0.484544, 0.147259, 0.143659, -0.139188, 0.044637, -0.198662, -0.194959, 0.055796, 0.309726, 0.276447, 0.07317, 0.072836, 0.11311, 0.119806, 0.096522, 0.110627, 0.096501, 0.132766, 0.113006, 0.138671, 0.13298, 0.140804, 0.119504, 0.146901, 0.149316]"
COc1c2c(cc3c1C(Nc1ccccc1)N(C)CC3)OCO2,"[-0.123267, -0.175415, 0.136469, 0.007165, 0.180197, -0.303735, 0.094838, -0.168282, 0.221228, -0.440163, 0.254408, -0.226135, -0.079969, -0.161851, -0.076891, -0.218053, -0.222542, -0.22107, -0.022019, -0.188237, -0.253642, 0.224316, -0.250079, 0.099232, 0.104867, 0.096344, 0.137641, 0.055699, 0.267399, 0.113398, 0.098184, 0.096919, 0.097122, 0.107845, 0.076984, 0.098752, 0.101672, 0.073876, 0.061673, 0.092793, 0.084096, 0.074002, 0.074231]"
CCC(O)(c1ccc(OC)cc1)C(C)C(=O)OC,"[-0.318527, -0.187963, 0.291005, -0.568597, -0.028014, -0.102282, -0.241694, 0.258388, -0.220279, -0.128601, -0.220147, -0.094224, -0.135197, -0.341647, 0.603807, -0.550466, -0.24169, -0.128824, 0.110419, 0.096701, 0.095774, 0.083097, 0.088472, 0.375186, 0.110743, 0.117174, 0.108498, 0.095154, 0.093899, 0.125849, 0.102295, 0.097902, 0.112214, 0.117585, 0.108801, 0.103831, 0.103943, 0.107417]"
C=C(C)COCCNC(=O)N[C@H]1CCN(c2ncccc2F)C1,"[-0.450333, 0.190408, -0.370249, 0.017136, -0.268204, 0.025801, 0.01384, -0.488219, 0.673875, -0.605497, -0.52182, 0.174288, -0.206142, -0.008429, -0.145328, 0.207992, -0.391419, 0.081037, -0.175239, -0.167886, 0.152961, -0.14193, -0.089697, 0.136811, 0.137773, 0.117554, 0.114429, 0.116687, 0.058876, 0.057559, 0.050125, 0.055318, 0.081186, 0.080394, 0.299788, 0.296929, 0.068035, 0.100207, 0.09371, 0.058856, 0.068327, 0.082965, 0.118967, 0.140923, 0.079512, 0.078124]"
CC(C)c1cc2cc(CCCN)ccc2nc1Cl,"[-0.368169, 0.108463, -0.369657, -0.014952, -0.130244, 0.035064, -0.202034, 0.114622, -0.173279, -0.162104, 0.073334, -0.721259, -0.129409, -0.16754, 0.203456, -0.436933, 0.265851, -0.12041, 0.113136, 0.099029, 0.107906, 0.06147, 0.112315, 0.108258, 0.099348, 0.126154, 0.120737, 0.087837, 0.0874, 0.077449, 0.074076, 0.056865, 0.049849, 0.285024, 0.287416, 0.11642, 0.124509]"
O=c1n(CC(=O)NCCC)cccc1NCCC,"[-0.573979, 0.392806, -0.03543, -0.158528, 0.545827, -0.597485, -0.412638, 0.022894, -0.101708, -0.322092, -0.041844, -0.179765, -0.178046, 0.087185, -0.373918, 0.016541, -0.10669, -0.326031, 0.125981, 0.121495, 0.298981, 0.078554, 0.058957, 0.072663, 0.073658, 0.0999, 0.10209, 0.104762, 0.112236, 0.124511, 0.12188, 0.268842, 0.0637, 0.073027, 0.073215, 0.068009, 0.101962, 0.099549, 0.098928]"
FC12OOC(C)(C)C=C1C(=O)C(C)(C)C(=O)C2(C)C,"[-0.207939, 0.403927, -0.191752, -0.172445, 0.352956, -0.415451, -0.431569, -0.113648, -0.193527, 0.425444, -0.430882, 0.008506, -0.366459, -0.359542, 0.398694, -0.412931, 0.008081, -0.367495, -0.362173, 0.136439, 0.138886, 0.131796, 0.132432, 0.125981, 0.133343, 0.13706, 0.125775, 0.12765, 0.11657, 0.128478, 0.128839, 0.114843, 0.120026, 0.122246, 0.119539, 0.132775, 0.136096, 0.119432]"
S1/C(=C\c2cc3c(nccc3)cc2)C(=O)N=C1NC1CC1,"[-0.064621, -0.098844, -0.097331, 0.108278, -0.182614, 0.034357, 0.197721, -0.380299, 0.113868, -0.14986, -0.087411, -0.15036, -0.125062, 0.561261, -0.504784, -0.565186, 0.385831, -0.335659, 0.12992, -0.249279, -0.257778, 0.135402, 0.120735, 0.082824, 0.120037, 0.119396, 0.121813, 0.114379, 0.320589, 0.074969, 0.129137, 0.126259, 0.126075, 0.126237]"
[O-][n+]1onc2c3c(n(-c4ccccc4)c(=O)c12)cccc3,"[-0.335704, 0.443295, -0.037207, -0.221134, 0.136538, -0.043613, 0.172013, -0.185377, 0.171762, -0.154019, -0.080066, -0.09677, -0.081108, -0.159232, 0.492755, -0.503545, -0.128299, -0.189871, -0.049952, -0.119751, -0.088015, 0.131078, 0.110971, 0.110033, 0.110482, 0.126894, 0.116992, 0.114633, 0.115912, 0.120303]"
FC1(F)[C@H](N2C(=O)NC(=O)CC2)O[C@H](CO)[C@H]1O,"[-0.212869, 0.414672, -0.219637, 0.166379, -0.275169, 0.655547, -0.564397, -0.514959, 0.61538, -0.555582, -0.292807, -0.002358, -0.295443, 0.095302, 0.055843, -0.539022, 0.057902, -0.52042, 0.066418, 0.354134, 0.13648, 0.139952, 0.077301, 0.095776, 0.068535, 0.080147, 0.059799, 0.377644, 0.086169, 0.389283]"
COc1cccc(Cl)c1-c1sc(C)nc1C,"[-0.131047, -0.196894, 0.241957, -0.250166, -0.041968, -0.205257, 0.13392, -0.112147, -0.09427, -0.087253, -0.028074, 0.269728, -0.39538, -0.426012, 0.225854, -0.381404, 0.100202, 0.09905, 0.112748, 0.122148, 0.115, 0.127469, 0.143491, 0.139347, 0.138582, 0.13152, 0.123206, 0.125648]"
O=C(O[C@]12C[C@@H]3C[C@H](C1)C[C@H](C2)C3)C[C@H]1OO[C@@H](C)C=C1,"[-0.519547, 0.649494, -0.346682, 0.332011, -0.263635, 0.050961, -0.196075, 0.045984, -0.249129, -0.195735, 0.054299, -0.268362, -0.196702, -0.345825, 0.189311, -0.173884, -0.196204, 0.225409, -0.400585, -0.172337, -0.181135, 0.096474, 0.091694, 0.051829, 0.072044, 0.073443, 0.04915, 0.090539, 0.091074, 0.072571, 0.072351, 0.050378, 0.092575, 0.097448, 0.076308, 0.072734, 0.143451, 0.139415, 0.055081, 0.071293, 0.123227, 0.117088, 0.116597, 0.12028, 0.121324]"
C=CCOc1cc(C(C)C)nc2cc(C3CCOCC3)nn12,"[-0.336606, -0.057853, 0.07411, -0.223626, 0.370428, -0.422874, 0.298273, 0.05746, -0.355369, -0.356015, -0.465959, 0.298807, -0.392307, 0.20389, -0.001298, -0.194367, 0.079113, -0.309975, 0.073791, -0.194045, -0.373389, 0.03709, 0.14097, 0.140126, 0.111814, 0.082984, 0.083656, 0.141516, 0.067161, 0.105024, 0.110641, 0.109314, 0.111029, 0.104953, 0.109628, 0.160372, 0.075365, 0.081502, 0.084911, 0.061829, 0.037466, 0.035938, 0.062702, 0.09033, 0.081487]"
CC(C)Cc1ccc(C(C)CC2=CCC(CN(C)C)C2=O)cc1,"[-0.366827, 0.135556, -0.363803, -0.208336, 0.104727, -0.156379, -0.135067, 0.056627, 0.049627, -0.359162, -0.174624, -0.044526, -0.050166, -0.1735, -0.115428, -0.039786, -0.133803, -0.227425, -0.231906, 0.407726, -0.489825, -0.152688, -0.155272, 0.100727, 0.099266, 0.103229, 0.039307, 0.102569, 0.101565, 0.097927, 0.082574, 0.079509, 0.103636, 0.096925, 0.056463, 0.11279, 0.100528, 0.106296, 0.083061, 0.086498, 0.111541, 0.09863, 0.09434, 0.093621, 0.05046, 0.071447, 0.100749, 0.096008, 0.076772, 0.096352, 0.098512, 0.075701, 0.102758, 0.1045]"
OC(c1ccccc1)(c1ccccc1)c1ncnn1CN1CCCC1,"[-0.537087, 0.212883, 0.022036, -0.1042, -0.086101, -0.092128, -0.087068, -0.133629, 0.005523, -0.115453, -0.092841, -0.101822, -0.087303, -0.134707, 0.182455, -0.454702, 0.151749, -0.33305, 0.069362, 0.043238, -0.215041, -0.025587, -0.12542, -0.127292, -0.018792, 0.380538, 0.113073, 0.104846, 0.102564, 0.103192, 0.103243, 0.113742, 0.107067, 0.103844, 0.10314, 0.101859, 0.122257, 0.057041, 0.088838, 0.057966, 0.033122, 0.07164, 0.069084, 0.071498, 0.072119, 0.058382, 0.045921]"
CC(C)c1sc(Cl)nc1C(=O)NCCc1ccco1,"[-0.360967, 0.090957, -0.360008, 0.004463, 0.050742, 0.202607, -0.043364, -0.373521, 0.013984, 0.509636, -0.547897, -0.401689, 0.040245, -0.23576, 0.230805, -0.272338, -0.206083, 0.007062, -0.173725, 0.115557, 0.10971, 0.103912, 0.08683, 0.109736, 0.10398, 0.115522, 0.299137, 0.076182, 0.077431, 0.110206, 0.111914, 0.15299, 0.139733, 0.112009]"
Cc1csc2c1C(N1CCCCC1)CC(N)C2,"[-0.360738, 0.116219, -0.284791, 0.018207, 0.005349, -0.087211, 0.123664, -0.222576, -0.027165, -0.159042, -0.113008, -0.154325, -0.024197, -0.231882, 0.227824, -0.719037, -0.211271, 0.117032, 0.110727, 0.122006, 0.152204, 0.045481, 0.064415, 0.049619, 0.065579, 0.071807, 0.0631, 0.060991, 0.070787, 0.066319, 0.050355, 0.06074, 0.07535, 0.081212, 0.012841, 0.280897, 0.283476, 0.103545, 0.095498]"
O=C1N(c2nc(OC)cc(C)n2)C(=O)Cc2c1cccc2,"[-0.489847, 0.524676, -0.312112, 0.518564, -0.506659, 0.466591, -0.211545, -0.129669, -0.365012, 0.397474, -0.410439, -0.493939, 0.578559, -0.511779, -0.314281, 0.127843, -0.119249, -0.074356, -0.106615, -0.062855, -0.157498, 0.10502, 0.11105, 0.106669, 0.160262, 0.137472, 0.137071, 0.134675, 0.152418, 0.146637, 0.117495, 0.113976, 0.110231, 0.119173]"
NCc1nc(-c2nccs2)c(C2CCCCC2)s1,"[-0.660146, 0.014292, 0.169557, -0.379977, 0.074958, 0.147431, -0.329585, 0.027435, -0.231638, 0.060274, -0.014081, 0.005378, -0.152501, -0.121755, -0.126341, -0.121239, -0.15773, -0.005156, 0.287317, 0.286751, 0.089909, 0.088901, 0.112192, 0.162488, 0.070068, 0.069892, 0.076333, 0.070628, 0.06801, 0.068003, 0.064919, 0.067711, 0.071759, 0.075933, 0.070011]"
Cc1cc(C(N)CO)cc(C)c1I,"[-0.367832, 0.147266, -0.209979, 0.067883, 0.139506, -0.714299, 0.04559, -0.548745, -0.212397, 0.149004, -0.370099, -0.075826, -0.096604, 0.117421, 0.118524, 0.122686, 0.108535, 0.060363, 0.28331, 0.291872, 0.04727, 0.04716, 0.374533, 0.114379, 0.119336, 0.122896, 0.118244]"
O=C(O)c1c(-c2cccc3ccccc23)cnnc1Cl,"[-0.517412, 0.664737, -0.533841, -0.142901, 0.088544, -0.004121, -0.116095, -0.095008, -0.132445, 0.070107, -0.140981, -0.098127, -0.085443, -0.143621, 0.028533, 0.000825, -0.137349, -0.218814, 0.239647, -0.065157, 0.433449, 0.120667, 0.114657, 0.112357, 0.113057, 0.110313, 0.109862, 0.103168, 0.121394]"
[O-][N+](=O)c1ccc(CC(OCC)=NNC(=O)OCC)cc1,"[-0.40299, 0.583063, -0.403123, 0.044196, -0.106632, -0.131344, 0.157981, -0.294167, 0.412351, -0.24542, 0.123365, -0.361693, -0.375146, -0.323796, 0.674919, -0.577728, -0.32663, 0.131122, -0.366741, -0.133524, -0.109991, 0.129967, 0.124885, 0.127571, 0.139741, 0.059732, 0.060224, 0.113955, 0.115783, 0.115685, 0.303879, 0.065238, 0.069239, 0.116695, 0.116307, 0.116402, 0.126602, 0.130021]"
CNC1(C)CCCN(C)c2c1ccc1c2CC(C)O1,"[-0.175206, -0.418844, 0.2812, -0.401866, -0.206661, -0.143813, -0.020066, -0.124042, -0.219107, 0.103939, -0.100482, -0.099552, -0.264769, 0.226513, -0.116919, -0.215927, 0.26232, -0.408915, -0.288025, 0.096598, 0.059994, 0.091102, 0.236972, 0.112465, 0.119145, 0.108136, 0.076693, 0.06972, 0.0698, 0.068684, 0.070705, 0.055751, 0.105631, 0.081716, 0.099422, 0.091168, 0.128486, 0.090709, 0.097516, 0.039006, 0.119978, 0.121618, 0.119203]"
O=c1[nH]c(O)c(N2c3ccccc3N3CCCC23)c(=O)[nH]1,"[-0.606634, 0.713618, -0.492039, 0.459055, -0.450855, -0.218659, -0.176885, 0.108686, -0.191269, -0.119201, -0.12636, -0.189485, 0.100457, -0.22001, -0.020577, -0.135435, -0.192932, 0.207762, 0.523906, -0.533048, -0.491362, 0.360045, 0.422593, 0.111741, 0.09853, 0.097377, 0.114311, 0.0562, 0.076964, 0.078192, 0.075665, 0.0888, 0.077726, 0.039835, 0.353288]"
O=C(N(C(C)C)C(C)C)C12C3C4C5(C(=O)N)C3C1C5C24,"[-0.573338, 0.462691, -0.248563, 0.225143, -0.393204, -0.387593, 0.226431, -0.399798, -0.389967, -0.03399, -0.060818, -0.066553, -0.046411, 0.604314, -0.593093, -0.722459, -0.064837, -0.075415, -0.071603, -0.076367, 0.055824, 0.107804, 0.112904, 0.11301, 0.115387, 0.104058, 0.119637, 0.046623, 0.112579, 0.11485, 0.111987, 0.115496, 0.112165, 0.122517, 0.086555, 0.087614, 0.34645, 0.34546, 0.08735, 0.089589, 0.088641, 0.088929]"
COC(=O)C1C2C=CC3(CN(C(C)c4ccccc4)C(=O)C13)O2,"[-0.125049, -0.263926, 0.597931, -0.514628, -0.178518, 0.186588, -0.144734, -0.205135, 0.271367, -0.108592, -0.224671, 0.144979, -0.389398, 0.047972, -0.15095, -0.091716, -0.105464, -0.09112, -0.134626, 0.507783, -0.517183, -0.21073, -0.347494, 0.102448, 0.103369, 0.111084, 0.122051, 0.086405, 0.137156, 0.140199, 0.098068, 0.098388, 0.048273, 0.116336, 0.117246, 0.120764, 0.106014, 0.104482, 0.102601, 0.104818, 0.110101, 0.117512]"
COc1cc(OC)cc(C2=NC(C(C)=O)C(=O)O2)c1,"[-0.132412, -0.204575, 0.296049, -0.363008, 0.295825, -0.20237, -0.133663, -0.264982, 0.02867, 0.411205, -0.450515, -0.098447, 0.551828, -0.4769, -0.45416, 0.593446, -0.464641, -0.301241, -0.261701, 0.112538, 0.099493, 0.099502, 0.126874, 0.113097, 0.099746, 0.100058, 0.137959, 0.14172, 0.161627, 0.154262, 0.150922, 0.133792]"
Clc1c2c(OC(=O)C)c(OC)c(OC)c(OC(=O)C)c2ccc1,"[-0.108757, 0.131491, -0.069001, 0.127676, -0.297845, 0.687699, -0.523984, -0.505173, 0.06713, -0.196766, -0.130518, 0.085181, -0.150565, -0.13425, 0.080018, -0.289338, 0.674677, -0.520867, -0.503511, 0.013943, -0.132672, -0.067638, -0.171746, 0.157207, 0.162733, 0.169431, 0.0911, 0.093959, 0.106122, 0.103369, 0.103974, 0.1073, 0.169025, 0.157113, 0.167244, 0.10502, 0.113562, 0.127657]"
O=P(O)(O)CC(Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1,"[-0.827883, 1.389216, -0.689141, -0.687019, -0.468001, 0.01122, -0.196391, 0.094074, -0.144674, -0.138821, 0.054341, 0.058738, -0.145494, -0.097612, -0.112865, -0.097806, -0.151004, -0.13607, -0.141806, 0.284427, -0.332893, -0.117478, -0.131921, -0.17435, 0.465584, 0.465089, 0.14756, 0.172546, 0.10874, 0.099627, 0.108753, 0.114988, 0.109907, 0.108393, 0.107946, 0.10879, 0.107936, 0.112522, 0.110682, 0.106483, 0.343668]"
COc1ccc(C2CCC(=C(C)C(=O)O)CC2)cc1,"[-0.128725, -0.224139, 0.2538, -0.216275, -0.121888, 0.043944, -0.002315, -0.145045, -0.171545, 0.146358, -0.124223, -0.342523, 0.632966, -0.583471, -0.548697, -0.180295, -0.155708, -0.131025, -0.245951, 0.093563, 0.093331, 0.107826, 0.125424, 0.100657, 0.055013, 0.075678, 0.076681, 0.091675, 0.093049, 0.118058, 0.112346, 0.109405, 0.416193, 0.097906, 0.102746, 0.071658, 0.082493, 0.103825, 0.117228]"
CC1CCc2oc(C(C)(C)C)c(C(=O)N3CCNCC3)c2C1,"[-0.365217, 0.085168, -0.150298, -0.186343, 0.147946, -0.183998, 0.158742, 0.215314, -0.381653, -0.378146, -0.385122, -0.228957, 0.509314, -0.566764, -0.17312, -0.050386, -0.00585, -0.43029, -0.016742, -0.055284, -0.060599, -0.172208, 0.103489, 0.101247, 0.102856, 0.049518, 0.077615, 0.074832, 0.095928, 0.088238, 0.111842, 0.109239, 0.11121, 0.109903, 0.114736, 0.104977, 0.11595, 0.10655, 0.111733, 0.065447, 0.089432, 0.064618, 0.078667, 0.233461, 0.061484, 0.0697, 0.067075, 0.085905, 0.08906, 0.079775]"
CCn1cc(C(=O)O)c(=O)c2ccc(C=NO)nc12,"[-0.351031, 0.020686, -0.048611, 0.098362, -0.300525, 0.662659, -0.580305, -0.538639, 0.404658, -0.514906, -0.133123, -0.016681, -0.172722, 0.247925, -0.020683, -0.102819, -0.371041, -0.402628, 0.304346, 0.11643, 0.115601, 0.122875, 0.090869, 0.088955, 0.124983, 0.387698, 0.131541, 0.124736, 0.118617, 0.392773]"
N#CC(C(=O)c1sccc1-n1cnnn1)c1ccccn1,"[-0.435824, 0.321894, -0.183788, 0.45694, -0.419011, -0.205357, 0.163286, -0.130688, -0.176494, 0.156488, 0.093937, 0.100142, -0.277879, -0.070258, -0.138231, 0.232663, -0.177535, -0.014533, -0.143303, 0.109302, -0.372217, 0.145768, 0.171131, 0.156831, 0.166255, 0.135577, 0.116616, 0.126129, 0.092159]"
O=C(O)c1nn(CC(F)(F)F)cc1Br,"[-0.514372, 0.64298, -0.524486, -0.035138, -0.301297, 0.225891, -0.274054, 0.770433, -0.243191, -0.238871, -0.247823, -0.125517, 0.006577, -0.039748, 0.405958, 0.168289, 0.162306, 0.162062]"
O=C(ON=C(N)[C@H](NC(=O)C)C(=O)NCc1ccccc1)C,"[-0.535626, 0.657021, -0.161543, -0.353767, 0.368887, -0.646951, -0.044417, -0.441584, 0.647824, -0.58661, -0.47967, 0.51379, -0.535005, -0.390057, -0.010773, 0.068527, -0.140294, -0.092172, -0.107493, -0.092794, -0.159507, -0.501447, 0.342346, 0.327514, 0.098925, 0.301238, 0.141571, 0.152751, 0.154756, 0.307306, 0.097534, 0.085701, 0.108173, 0.106753, 0.105148, 0.104076, 0.106975, 0.16573, 0.162431, 0.15473]"
Cc1ccc(Cl)cc1NC(=O)NC(CC(C)C)C(=O)O,"[-0.36441, 0.054013, -0.129477, -0.190753, 0.165417, -0.145851, -0.259845, 0.212374, -0.447156, 0.67853, -0.587099, -0.494262, 0.034857, -0.208638, 0.127851, -0.366004, -0.360038, 0.633939, -0.547186, -0.510417, 0.122905, 0.124241, 0.119889, 0.112316, 0.124072, 0.14459, 0.275549, 0.316033, 0.080112, 0.090398, 0.095298, 0.043742, 0.106443, 0.103267, 0.110392, 0.104157, 0.101688, 0.104275, 0.42479]"
O=C(O)CS(=O)(=O)Nc1cc(F)cc(F)c1F,"[-0.534848, 0.728715, -0.547725, -0.468167, 1.234027, -0.543423, -0.561378, -0.537291, 0.200186, -0.343096, 0.336698, -0.152641, -0.371337, 0.232038, -0.12618, 0.050205, -0.107127, 0.431063, 0.195198, 0.191715, 0.345336, 0.165285, 0.182746]"
CCN(C(=O)CN(C)C(C)c1ccco1)c1ccccc1,"[-0.356497, 0.041724, -0.222608, 0.508915, -0.552438, -0.164255, -0.174461, -0.238406, 0.088824, -0.380401, 0.158215, -0.249655, -0.194054, 0.01469, -0.148673, 0.172034, -0.167683, -0.077738, -0.10224, -0.076459, -0.167595, 0.103802, 0.11497, 0.11522, 0.074691, 0.073294, 0.100585, 0.069128, 0.100054, 0.072621, 0.103083, 0.068082, 0.115276, 0.119778, 0.118303, 0.144107, 0.135935, 0.113382, 0.11655, 0.103772, 0.103001, 0.102602, 0.120523]"
Clc1cccc(C#CCOc2nsnc2C23CN4CC2C3C4)c1,"[-0.135804, 0.164556, -0.161399, -0.065086, -0.134796, 0.154478, -0.118722, -0.108781, 0.112259, -0.206757, 0.343558, -0.486208, 0.279978, -0.380251, 0.135603, 0.019255, -0.089509, -0.250124, -0.054992, -0.121819, -0.119508, -0.050638, -0.195902, 0.134211, 0.115573, 0.112349, 0.102302, 0.104454, 0.087534, 0.096542, 0.086031, 0.089149, 0.117071, 0.116734, 0.089013, 0.081436, 0.138208]"
COC(=O)C(C)(N)Cc1ccc(OC)cc1OC,"[-0.128509, -0.234589, 0.552626, -0.524456, 0.229488, -0.412963, -0.727198, -0.219285, -0.032983, -0.101744, -0.266697, 0.286254, -0.214083, -0.129756, -0.386448, 0.234484, -0.186347, -0.134077, 0.110267, 0.103362, 0.10208, 0.119827, 0.118275, 0.115501, 0.293617, 0.288187, 0.090992, 0.089162, 0.107212, 0.126796, 0.096059, 0.108834, 0.097276, 0.122426, 0.098959, 0.098233, 0.109221]"
C#CCC1(C(=O)OCC)CCCc2ccccc2C1=O,"[-0.391134, 0.058126, -0.145003, -0.089323, 0.56967, -0.536556, -0.269917, 0.125584, -0.364335, -0.165138, -0.119435, -0.170494, 0.089719, -0.150944, -0.08725, -0.101253, -0.103018, -0.083696, 0.436692, -0.432135, 0.248008, 0.123385, 0.106459, 0.065782, 0.071905, 0.116145, 0.117198, 0.116007, 0.091242, 0.08899, 0.0844, 0.077251, 0.09024, 0.092623, 0.110727, 0.107355, 0.107393, 0.114729]"
CCn1c(-c2cccs2)nn(CN2CCOCC2)c1=S,"[-0.348737, 0.049104, -0.098389, 0.24699, -0.067025, -0.13249, -0.114236, -0.177269, 0.107307, -0.337122, 0.025135, 0.064929, -0.185717, -0.07276, 0.039445, -0.299973, 0.045151, -0.076014, 0.275379, -0.572166, 0.115127, 0.106428, 0.121701, 0.082578, 0.077962, 0.136228, 0.132366, 0.156323, 0.090308, 0.091015, 0.078254, 0.0552, 0.075265, 0.052461, 0.073376, 0.049449, 0.057354, 0.077062]"
CCNc1nc(NC(C)CC)nc(Oc2ccc(=O)n(C)n2)n1,"[-0.364029, 0.092438, -0.398948, 0.583601, -0.600076, 0.585301, -0.420726, 0.216409, -0.395364, -0.13681, -0.317688, -0.639343, 0.626878, -0.280838, 0.338893, -0.142213, -0.187359, 0.440908, -0.568172, 0.126889, -0.248237, -0.299253, -0.639573, 0.112613, 0.112882, 0.120503, 0.060274, 0.060559, 0.315465, 0.306335, 0.054695, 0.114731, 0.113281, 0.114063, 0.07549, 0.075348, 0.097745, 0.101129, 0.101109, 0.154986, 0.152911, 0.123011, 0.135354, 0.124825]"
CC(NC1CCC1)c1onc(-c2ccc(F)cc2)c1C(=O)O,"[-0.389286, 0.135756, -0.49293, 0.171483, -0.188479, -0.127144, -0.207764, 0.237482, -0.034308, -0.269508, 0.179568, 0.016529, -0.081812, -0.234552, 0.310603, -0.165186, -0.237411, -0.063213, -0.294905, 0.678515, -0.561411, -0.528426, 0.117955, 0.123562, 0.121336, 0.085093, 0.260549, 0.046012, 0.081924, 0.078026, 0.068916, 0.068352, 0.074269, 0.078651, 0.115709, 0.144719, 0.143533, 0.116551, 0.421241]"
C/C(=C\[C@@]1(C)CCCN1)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1,"[-0.354528, 0.110508, -0.241239, 0.31547, -0.415625, -0.185677, -0.140074, 0.025364, -0.468366, 0.022395, -0.035107, 0.653834, -0.549102, -0.537916, -0.272478, 0.525671, -0.465923, -0.245694, 0.306714, -0.422637, -0.579919, 0.107883, -0.199904, 0.11102, 0.117898, 0.113419, 0.094792, 0.114133, 0.116218, 0.111135, 0.089006, 0.080679, 0.075708, 0.067461, 0.038727, 0.050001, 0.239697, 0.423425, 0.12217, 0.051551, 0.118162, 0.125371, 0.12035, 0.381679, 0.075893, 0.106005, 0.101848]"
NCc1c(C(F)(F)F)noc1-c1cc(Cl)ccc1F,"[-0.658352, 0.062318, -0.060803, -0.053736, 0.774872, -0.245901, -0.252002, -0.238838, -0.179296, -0.039533, 0.152798, -0.069397, -0.161909, 0.140677, -0.125631, -0.113012, -0.199691, 0.271272, -0.141983, 0.291856, 0.286389, 0.085249, 0.048885, 0.135027, 0.134972, 0.155767]"
CN1CCCC(CNc2cn[nH]c(=O)c2Cl)C1c1cccs1,"[-0.225079, -0.208748, -0.035632, -0.147879, -0.150483, -0.053858, -0.018689, -0.317259, 0.195869, -0.082551, -0.165539, -0.211342, 0.461451, -0.584636, -0.135633, -0.044942, 0.063246, -0.011941, -0.171922, -0.114042, -0.198817, 0.05447, 0.087551, 0.072375, 0.108542, 0.068119, 0.061994, 0.080064, 0.077029, 0.069718, 0.068523, 0.062626, 0.077513, 0.066796, 0.278746, 0.122955, 0.324471, 0.068314, 0.131644, 0.125055, 0.151923]"
Cn1cc(S(=O)(=O)N2CCCc3cccc(OC(F)F)c32)cn1,"[-0.253134, 0.229832, -0.069315, -0.238587, 1.125685, -0.547701, -0.563563, -0.298065, -0.014467, -0.150531, -0.157982, 0.05307, -0.166309, -0.076138, -0.206059, 0.206025, -0.346016, 0.625562, -0.219869, -0.256527, 0.031068, 0.011181, -0.309244, 0.125422, 0.137795, 0.127731, 0.153633, 0.090861, 0.090755, 0.066749, 0.088169, 0.090231, 0.092637, 0.11268, 0.109529, 0.129615, 0.047254, 0.128022]"
CC(C)(C)c1ccc(O)c(C(O)c2cccnc2)c1,"[-0.387989, 0.233935, -0.38139, -0.383902, 0.032514, -0.125089, -0.249618, 0.276196, -0.496444, -0.090232, 0.203875, -0.570986, -0.012406, -0.086631, -0.144308, 0.076655, -0.350971, 0.056016, -0.163068, 0.112258, 0.107443, 0.108328, 0.105866, 0.107813, 0.10888, 0.107389, 0.10948, 0.105793, 0.108062, 0.128476, 0.409608, 0.071269, 0.372916, 0.106154, 0.116948, 0.085045, 0.088833, 0.103285]"
O=C1N(c2ccccc2)C(=O)C2C(c3ccc(C)cc3)N3N(C12)CCC3,"[-0.480798, 0.504157, -0.248052, 0.19665, -0.173504, -0.081286, -0.106053, -0.086123, -0.171966, 0.530492, -0.48463, -0.186369, 0.051024, 0.038069, -0.139203, -0.160235, 0.153669, -0.375232, -0.157027, -0.124491, -0.167049, -0.129424, -0.049835, -0.044554, -0.160427, -0.034288, 0.131261, 0.106523, 0.105782, 0.108034, 0.127356, 0.127429, 0.062592, 0.107843, 0.109148, 0.117481, 0.116715, 0.118636, 0.108344, 0.096181, 0.104451, 0.06194, 0.066558, 0.0736, 0.089437, 0.082613, 0.06456]"
CC(CO)N1Cc2cccc(NC(=O)c3cnn4c3CCCC4)c2C1,"[-0.385372, 0.112792, 0.065819, -0.546474, -0.244374, -0.077629, 0.057292, -0.164709, -0.084443, -0.183236, 0.179625, -0.445756, 0.586622, -0.57077, -0.228552, -0.015482, -0.342889, 0.125449, 0.125872, -0.182277, -0.116052, -0.151547, -0.04561, -0.060833, -0.059323, 0.119066, 0.107595, 0.119896, 0.021471, 0.043619, 0.072503, 0.367268, 0.077404, 0.086092, 0.112471, 0.10512, 0.114335, 0.322344, 0.129055, 0.085891, 0.100139, 0.073928, 0.07837, 0.093985, 0.086615, 0.093796, 0.081673, 0.083823, 0.075399]"
COc1ccc(Cl)cc1SC(C)(C)C(=O)O,"[-0.132564, -0.196384, 0.22571, -0.213373, -0.119491, 0.12858, -0.146309, -0.167467, -0.018482, -0.142367, 0.10607, -0.378535, -0.379625, 0.638259, -0.542717, -0.526687, 0.115979, 0.100982, 0.099486, 0.128522, 0.133824, 0.13107, 0.119904, 0.124694, 0.121802, 0.122084, 0.122216, 0.122583, 0.422234]"
COc1ccc(C(C)(C)C)cc1C(CN)(OC)OC,"[-0.128251, -0.241582, 0.223415, -0.212771, -0.125927, 0.04186, 0.234547, -0.385781, -0.385627, -0.381674, -0.163014, -0.126949, 0.38365, -0.054406, -0.668084, -0.295949, -0.121285, -0.308698, -0.121277, 0.083083, 0.100322, 0.088566, 0.126209, 0.103802, 0.111078, 0.108403, 0.110269, 0.105754, 0.108116, 0.108449, 0.108464, 0.107535, 0.10456, 0.101432, 0.081438, 0.086574, 0.285418, 0.267546, 0.087013, 0.103204, 0.085124, 0.099783, 0.083756, 0.081909]"
S=C(NNC(=O)c1[nH]cc([N+]([O-])=O)c1)Nc1c(F)cccc1,"[-0.508892, 0.40549, -0.256952, -0.319638, 0.496976, -0.496718, 0.046203, -0.214909, -0.005929, -0.023541, 0.602406, -0.40232, -0.421518, -0.232208, -0.351802, 0.094549, 0.217969, -0.142541, -0.22079, -0.062713, -0.108511, -0.136274, 0.295961, 0.290345, 0.320851, 0.144494, 0.169457, 0.317847, 0.145124, 0.113935, 0.113701, 0.129948]"
CCn1c(SCC(=O)C2CCC=[N+]2C)n[nH]c1=O,"[-0.354495, 0.0464, -0.17212, 0.184295, 0.027593, -0.273743, 0.45239, -0.42371, -0.034111, -0.155077, -0.180776, 0.177881, 0.146173, -0.265148, -0.306565, -0.270704, 0.582727, -0.584002, 0.100222, 0.121534, 0.127549, 0.098284, 0.082074, 0.148531, 0.167984, 0.102353, 0.111842, 0.111559, 0.145197, 0.145193, 0.155229, 0.152107, 0.154751, 0.142431, 0.336152]"
S(=O)(=O)(c1sc(C)nn1)CC(=O)C12CC3CC(C1)CC(C2)C3,"[1.118789, -0.547848, -0.556357, -0.05103, 0.102153, 0.246813, -0.397675, -0.238323, -0.164899, -0.427577, 0.473901, -0.435453, 0.038316, -0.196617, 0.048708, -0.193448, 0.049546, -0.212337, -0.19206, 0.043437, -0.202004, -0.193511, 0.153505, 0.158365, 0.15337, 0.187041, 0.155526, 0.087106, 0.082132, 0.051086, 0.073022, 0.072926, 0.052236, 0.069358, 0.089451, 0.072899, 0.070339, 0.050126, 0.078775, 0.084319, 0.072948, 0.072946]"
COc1ccc(CC(C)(CN)N2CCC(C)C2)cc1,"[-0.131388, -0.223721, 0.255643, -0.248484, -0.11131, 0.08081, -0.235131, 0.224969, -0.4167, -0.007893, -0.685115, -0.263146, -0.022443, -0.173775, 0.076524, -0.362995, -0.054484, -0.123032, -0.219356, 0.108026, 0.093743, 0.093978, 0.113897, 0.102262, 0.087694, 0.08155, 0.109538, 0.110291, 0.110567, 0.06465, 0.065208, 0.285319, 0.278665, 0.043195, 0.052737, 0.072947, 0.080354, 0.044342, 0.098834, 0.106136, 0.101731, 0.04535, 0.060097, 0.105279, 0.124638]"
NC1CCN(C(=O)c2nnn(-c3cccc(F)c3)c2C(F)(F)F)C1,"[-0.740086, 0.210796, -0.21396, -0.004556, -0.133308, 0.450007, -0.580764, 0.022199, -0.209332, -0.127213, 0.128687, 0.149698, -0.180518, -0.03107, -0.219098, 0.323681, -0.160102, -0.285045, -0.109873, 0.771803, -0.234935, -0.244392, -0.238011, -0.078566, 0.295571, 0.291619, 0.05204, 0.088492, 0.099193, 0.077526, 0.073641, 0.141139, 0.127129, 0.154773, 0.171191, 0.076902, 0.084742]"
NS(=O)(=O)c1cccc(CNc2cc(Br)ccn2)c1,"[-0.806967, 1.232531, -0.590957, -0.590791, -0.109074, -0.084499, -0.077654, -0.117108, 0.085373, -0.010555, -0.397492, 0.407955, -0.315467, 0.18128, -0.11822, -0.258408, 0.139361, -0.444601, -0.130114, 0.354483, 0.356915, 0.125119, 0.118016, 0.118947, 0.078117, 0.077094, 0.286019, 0.138009, 0.135869, 0.090469, 0.126352]"
O=c1n(-c2ccc(O)cc2)cnc2c1c(O)cc(O)c2C,"[-0.536123, 0.501549, -0.143131, 0.128507, -0.128754, -0.206604, 0.325816, -0.509841, -0.243543, -0.146778, 0.200166, -0.404737, 0.203213, -0.308382, 0.376825, -0.483633, -0.399382, 0.310968, -0.467093, -0.062648, -0.332018, 0.132748, 0.13832, 0.411705, 0.132214, 0.127369, 0.103376, 0.383457, 0.158339, 0.401613, 0.113107, 0.110327, 0.113049]"
O=c1[nH]c(O)nc2c1Cc1c(ccc3ccccc13)O2,"[-0.554704, 0.551338, -0.47537, 0.663421, -0.514999, -0.61114, 0.424772, -0.27018, -0.129734, -0.051003, 0.200389, -0.186688, -0.12726, 0.055237, -0.138096, -0.105099, -0.09138, -0.143749, 0.03575, -0.206779, 0.362797, 0.43813, 0.094967, 0.095087, 0.134478, 0.116754, 0.110038, 0.106513, 0.108658, 0.107852]"
CN1C(=O)c2c(sc3c2CC(C)(C)OC3)N2CCCN=C12,"[-0.205964, -0.155619, 0.500822, -0.529556, -0.243019, 0.121614, 0.008469, -0.09807, 0.077461, -0.253103, 0.38113, -0.421277, -0.4332, -0.320343, 0.052334, -0.140104, 0.000799, -0.187737, 0.0418, -0.513406, 0.405074, 0.12222, 0.107102, 0.10672, 0.106261, 0.113171, 0.121215, 0.118653, 0.118405, 0.121203, 0.128477, 0.114019, 0.085038, 0.058976, 0.079544, 0.087025, 0.099607, 0.092251, 0.068605, 0.063406]"
COCc1ncc(C(=O)n2cnc3ccccc23)c(Cl)n1,"[-0.133571, -0.236633, -0.038768, 0.421979, -0.387504, 0.169239, -0.199171, 0.522175, -0.449527, -0.165154, 0.152876, -0.391201, 0.144068, -0.148057, -0.102706, -0.092092, -0.16114, 0.109429, 0.312778, -0.057197, -0.411474, 0.08479, 0.084745, 0.104289, 0.080868, 0.079845, 0.116498, 0.118385, 0.127133, 0.109557, 0.108931, 0.126609]"
CC1C(C(N)=O)=C2C(OCC(=O)O)=CC=CN2/C1=C\c1ccccc1,"[-0.352855, 0.033246, -0.282197, 0.645507, -0.701086, -0.595704, 0.05816, 0.15906, -0.227309, -0.095049, 0.661988, -0.536572, -0.556612, -0.153982, -0.199059, 0.012762, -0.005383, 0.13107, -0.276093, 0.128214, -0.152327, -0.091154, -0.111242, -0.089535, -0.151486, 0.115878, 0.115185, 0.105682, 0.072198, 0.344587, 0.331331, 0.092937, 0.125927, 0.426064, 0.143862, 0.12172, 0.09439, 0.124225, 0.109402, 0.104501, 0.104984, 0.104288, 0.110477]"
C#CCNC(C#N)c1cc(Cl)c2c(c1)OCCCO2,"[-0.373874, -0.006499, 0.041317, -0.422023, 0.086655, 0.287317, -0.439577, 0.074405, -0.23657, 0.084201, -0.102618, 0.070458, 0.193155, -0.241855, -0.233014, 0.070926, -0.215126, 0.072103, -0.253852, 0.249584, 0.096624, 0.105708, 0.264515, 0.080091, 0.131965, 0.133593, 0.076883, 0.071444, 0.09689, 0.104564, 0.058399, 0.07421]"
CC(C)(N)c1nc2cccnc2n1-c1ccccc1N,"[-0.401996, 0.326921, -0.400001, -0.713307, 0.247483, -0.478072, 0.109981, -0.105605, -0.175547, 0.090634, -0.394087, 0.227747, -0.141384, 0.054511, -0.135134, -0.140426, -0.072156, -0.218123, 0.238283, -0.642328, 0.12549, 0.118335, 0.112843, 0.120586, 0.124101, 0.112673, 0.290623, 0.288897, 0.126216, 0.118976, 0.082451, 0.121828, 0.106519, 0.107036, 0.12396, 0.328439, 0.313632]"
Cc1ccc(N2CC(C)OC(CN)C2)cc1Br,"[-0.367444, 0.084307, -0.129295, -0.205574, 0.19418, -0.167362, -0.100502, 0.232477, -0.393879, -0.338712, 0.142518, 0.004296, -0.675241, -0.102884, -0.262233, 0.071753, -0.135964, 0.115339, 0.121293, 0.115198, 0.111948, 0.118223, 0.091692, 0.073887, 0.031821, 0.114912, 0.122294, 0.116578, 0.037908, 0.073328, 0.064477, 0.278993, 0.276561, 0.071521, 0.094731, 0.118855]"
CN(C)CC1Cc2cccc3c4c(n1c23)CCCCCC4,"[-0.229671, -0.127658, -0.231245, -0.092449, 0.120734, -0.208922, 0.043154, -0.184629, -0.137963, -0.153936, -0.038049, -0.091704, 0.097133, -0.126593, 0.061064, -0.162301, -0.10999, -0.118551, -0.126022, -0.115427, -0.134375, 0.076891, 0.099984, 0.097581, 0.098659, 0.077693, 0.100364, 0.05661, 0.08659, 0.057089, 0.099476, 0.101804, 0.102969, 0.091262, 0.099765, 0.078941, 0.087067, 0.068283, 0.065151, 0.06407, 0.060029, 0.063624, 0.060827, 0.06324, 0.060284, 0.080503, 0.068647]"
NC(=O)C(NC(=O)c1ccccc1)c1nnc(-c2ccccc2)o1,"[-0.682405, 0.599892, -0.559873, -0.042289, -0.417683, 0.546415, -0.551564, -0.041668, -0.116612, -0.091077, -0.091612, -0.09036, -0.109589, 0.320455, -0.287832, -0.292091, 0.330518, -0.010172, -0.098086, -0.092589, -0.078075, -0.090954, -0.109444, -0.210084, 0.347935, 0.362449, 0.13068, 0.306249, 0.113244, 0.108532, 0.106623, 0.108993, 0.114918, 0.114606, 0.114128, 0.106409, 0.112355, 0.119655]"
COC(=O)c1sccc1NC(=O)CC1NCCNC1=O,"[-0.118467, -0.246547, 0.587473, -0.538092, -0.285381, 0.109353, -0.145246, -0.202188, 0.270766, -0.406333, 0.590113, -0.522026, -0.307291, 0.058019, -0.45, -0.01615, -0.009417, -0.40264, 0.501289, -0.591126, 0.106658, 0.10535, 0.107083, 0.165197, 0.152743, 0.283817, 0.109304, 0.133656, 0.094552, 0.2588, 0.083056, 0.073047, 0.076058, 0.059295, 0.315274]"
O(C1(OCC)C2c3[n+](cccc3)C(c3c2cccc3)C1C)CC,"[-0.360165, 0.392363, -0.325414, 0.12497, -0.364655, -0.211862, 0.217283, 0.035214, 0.064854, -0.125303, 0.024971, -0.153418, 0.045512, -0.012965, 0.061625, -0.126842, -0.079507, -0.093806, -0.117113, -0.087263, -0.342435, 0.126196, -0.362177, 0.055271, 0.062114, 0.109372, 0.121195, 0.117783, 0.134513, 0.144342, 0.151663, 0.139605, 0.152004, 0.106528, 0.120675, 0.113643, 0.115129, 0.115713, 0.099475, 0.120892, 0.116829, 0.121266, 0.042085, 0.055018, 0.119789, 0.118545, 0.116486]"
O=C1Nc2c(nccc2)N(C2CCCC2)c2ncccc21,"[-0.558747, 0.556789, -0.411258, 0.115129, 0.243629, -0.353998, 0.078249, -0.151009, -0.132694, -0.276669, 0.147146, -0.17812, -0.115265, -0.109951, -0.169989, 0.322676, -0.367988, 0.118493, -0.174567, -0.02531, -0.175434, 0.329656, 0.089446, 0.119723, 0.128303, 0.03904, 0.082917, 0.076815, 0.064521, 0.066704, 0.063117, 0.06272, 0.080625, 0.072518, 0.091881, 0.126288, 0.124614]"
O=C1Nc2ccccc2C12CCNC2Cc1ccccc1,"[-0.54989, 0.532343, -0.417525, 0.187642, -0.204499, -0.087559, -0.132617, -0.107248, -0.033864, -0.037302, -0.175804, 0.024968, -0.444433, 0.148116, -0.237851, 0.12023, -0.152411, -0.095626, -0.119392, -0.096658, -0.160682, 0.334318, 0.12253, 0.103386, 0.101918, 0.11143, 0.090971, 0.093371, 0.066128, 0.041174, 0.247397, 0.037657, 0.088892, 0.088273, 0.101075, 0.100027, 0.101368, 0.101696, 0.10845]"
O=C(Nc1ccc(O)cc1)c1n2c(c(C#N)c1N)CCC2,"[-0.542, 0.506991, -0.432175, 0.209808, -0.15985, -0.210905, 0.307999, -0.516836, -0.249618, -0.175724, -0.211694, -0.00825, 0.161241, -0.232669, 0.315548, -0.493849, 0.252808, -0.62198, -0.180773, -0.124584, -0.025066, 0.276733, 0.129996, 0.134228, 0.40528, 0.127682, 0.119924, 0.332346, 0.342631, 0.108897, 0.106803, 0.088899, 0.09125, 0.078242, 0.088669]"
N#C/C(=C(/O)CN1CCCC1)c1nc(-c2ccccc2)cs1,"[-0.480303, 0.296792, -0.227041, 0.347642, -0.43028, -0.143213, -0.170029, -0.022644, -0.134998, -0.136658, -0.0245, 0.203394, -0.371972, 0.179492, 0.045567, -0.135662, -0.098428, -0.103018, -0.094282, -0.126537, -0.258214, 0.052485, 0.365396, 0.103327, 0.12032, 0.050699, 0.065433, 0.077894, 0.073925, 0.083029, 0.074288, 0.060239, 0.061601, 0.106356, 0.104977, 0.102187, 0.106413, 0.112199, 0.164125]"
O=C(O)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F,"[-0.549708, 0.644296, -0.53718, -0.134631, -0.051952, 0.010398, -0.175782, 0.151263, -0.121842, -0.186684, 0.064286, -0.074706, 0.170339, -0.20663, 0.001438, 0.711429, -0.237929, -0.234922, -0.232276, 0.425371, 0.146395, 0.139864, 0.151105, 0.128061]"
COc1cccc(NCC2C(=O)OC(C)(C)OC2=O)c1,"[-0.127873, -0.217448, 0.282933, -0.295666, -0.046194, -0.262103, 0.262379, -0.399108, 0.018956, -0.316785, 0.625662, -0.492282, -0.349018, 0.560954, -0.480131, -0.458307, -0.351241, 0.627153, -0.498771, -0.349206, 0.093817, 0.095751, 0.106681, 0.116764, 0.106192, 0.112192, 0.27443, 0.095685, 0.088192, 0.146806, 0.152901, 0.142788, 0.15251, 0.146236, 0.146466, 0.14598, 0.142707]"
FC(F)(F)C1(C(=O)NCCOC)OCCCC(CCCO)C1,"[-0.223731, 0.70466, -0.236821, -0.239905, 0.000449, 0.468444, -0.53441, -0.391998, -0.003594, 0.030538, -0.256633, -0.133125, -0.294436, 0.077056, -0.166246, -0.158477, 0.041516, -0.158589, -0.15738, 0.12358, -0.566912, -0.228772, 0.28951, 0.092266, 0.08226, 0.06323, 0.056059, 0.079672, 0.099821, 0.080073, 0.066882, 0.065096, 0.079116, 0.088732, 0.07544, 0.07556, 0.054141, 0.073144, 0.076527, 0.076635, 0.079789, 0.039349, 0.036817, 0.369192, 0.10385, 0.101624]"
Nc1c(I)cncc1I,"[-0.606303, 0.298322, -0.117948, -0.059473, 0.075963, -0.337, 0.075246, -0.115174, -0.060285, 0.323588, 0.324192, 0.099454, 0.099417]"
C=CCc1ccc(O[P@](O)(=S)OCC)c(OC)c1,"[-0.370114, -0.016114, -0.174287, 0.127353, -0.17468, -0.18584, 0.175808, -0.41965, 1.1791, -0.656166, -0.627036, -0.424492, 0.148985, -0.35946, 0.169494, -0.193218, -0.135727, -0.283389, 0.141027, 0.134938, 0.090709, 0.10152, 0.101634, 0.117897, 0.133761, 0.456181, 0.070269, 0.06863, 0.101236, 0.122955, 0.119435, 0.10502, 0.104966, 0.116002, 0.133253]"
CC1CCCC(C)N1C(=O)CS(=O)(=O)c1nncn1C(C)C,"[-0.393526, 0.187158, -0.186532, -0.111947, -0.175982, 0.178167, -0.398866, -0.227171, 0.529114, -0.560582, -0.427368, 1.103755, -0.543418, -0.567188, 0.029404, -0.237181, -0.255014, 0.084464, -0.015888, 0.205523, -0.397238, -0.394865, 0.117023, 0.111776, 0.11691, 0.053324, 0.090231, 0.07614, 0.068174, 0.069457, 0.090243, 0.072239, 0.03621, 0.114032, 0.119594, 0.115298, 0.192328, 0.17109, 0.13685, 0.070978, 0.131482, 0.121261, 0.121045, 0.123392, 0.135648, 0.120456]"
CN1CCC(CN=C(N)N)(Nc2ccccc2)CC1,"[-0.2301, -0.191826, -0.009256, -0.219479, 0.256708, -0.036042, -0.547994, 0.606868, -0.724728, -0.729543, -0.459353, 0.250358, -0.221696, -0.084476, -0.161092, -0.081595, -0.216063, -0.228115, -0.017949, 0.092644, 0.096921, 0.074674, 0.051038, 0.048017, 0.092514, 0.098342, 0.048669, 0.061682, 0.333125, 0.336799, 0.326532, 0.321335, 0.258707, 0.110766, 0.099527, 0.09729, 0.100811, 0.108003, 0.081594, 0.087784, 0.069903, 0.048696]"
Cc1ccc2c(n1)NC(=O)C21C=CCN(C(=O)OC(C)(C)C)C1,"[-0.403648, 0.330252, -0.243769, -0.059179, -0.096438, 0.352633, -0.469672, -0.435064, 0.531628, -0.492305, -0.000635, -0.157946, -0.112041, -0.011252, -0.246128, 0.677695, -0.586849, -0.353928, 0.457216, -0.423454, -0.439961, -0.439103, -0.043937, 0.125758, 0.12775, 0.127975, 0.122897, 0.115274, 0.343986, 0.111818, 0.111777, 0.076545, 0.101889, 0.121811, 0.120123, 0.120695, 0.127999, 0.123073, 0.122904, 0.119244, 0.126976, 0.130006, 0.09975, 0.08763]"
COc1cc(C(=O)c2c(O)[nH]c(=O)[nH]c2=O)on1,"[-0.135484, -0.192802, 0.357508, -0.33321, 0.133945, 0.44143, -0.437063, -0.429739, 0.546954, -0.453833, -0.492812, 0.717533, -0.583729, -0.500438, 0.581742, -0.529559, -0.04917, -0.311123, 0.119597, 0.106752, 0.107958, 0.17894, 0.428754, 0.364075, 0.363776]"
CCN(C1=Nc2cc(N)ccc2OC1)c1ccccc1,"[-0.350444, 0.03505, -0.21052, 0.322213, -0.466836, 0.140184, -0.300639, 0.285986, -0.680986, -0.23521, -0.190726, 0.130104, -0.232846, -0.035826, 0.17051, -0.163734, -0.084917, -0.098454, -0.084638, -0.169329, 0.117562, 0.102239, 0.1119, 0.060407, 0.07828, 0.132393, 0.316828, 0.315123, 0.114885, 0.124307, 0.077186, 0.100588, 0.121245, 0.108014, 0.104874, 0.109152, 0.126075]"
P1(OC[C@@H]2OC(C)(C)O[C@H]2COP2OCCO2)OCCO1,"[0.492138, -0.372026, 0.051185, 0.101398, -0.350849, 0.549678, -0.471038, -0.471062, -0.36361, 0.121023, 0.029352, -0.392504, 0.56297, -0.392726, 0.061579, 0.064297, -0.39553, -0.381893, 0.06122, 0.058309, -0.382702, 0.074508, 0.083321, 0.063065, 0.130731, 0.138016, 0.130125, 0.134412, 0.132229, 0.131095, 0.069243, 0.067225, 0.08315, 0.078013, 0.076401, 0.077273, 0.07399, 0.063222, 0.075063, 0.070126, 0.069586]"
CCOC(=O)c1cccc2nc(N)n(C(C)(C)CO)c12,"[-0.36122, 0.122724, -0.292315, 0.584308, -0.529361, -0.134556, -0.135825, -0.112515, -0.160371, 0.166485, -0.571062, 0.509618, -0.673504, -0.204556, 0.294566, -0.421295, -0.40143, 0.034901, -0.52389, 0.081236, 0.116788, 0.115174, 0.115427, 0.063909, 0.0696, 0.110374, 0.108047, 0.122727, 0.331738, 0.345842, 0.123553, 0.132765, 0.113182, 0.123412, 0.12739, 0.114416, 0.061289, 0.071365, 0.361063]"
Cc1ccc(S(=O)(=O)N(C)CC(N)=O)c2c1NCCC2,"[-0.367801, 0.083275, -0.150531, -0.110489, -0.169051, 1.118271, -0.587986, -0.569971, -0.260032, -0.21058, -0.152883, 0.62141, -0.695629, -0.608606, 0.037756, 0.118635, -0.39212, 0.018018, -0.14756, -0.163937, 0.120862, 0.118807, 0.127462, 0.117285, 0.102011, 0.126267, 0.097388, 0.106214, 0.125406, 0.105111, 0.348032, 0.337482, 0.272619, 0.053838, 0.06934, 0.087602, 0.081676, 0.101935, 0.090472]"
O=c1n(COCCO)cc([C@H](N=[N+]=[N-])C)c(=O)[nH]1,"[-0.567199, 0.640092, -0.18744, 0.146204, -0.301846, 0.019849, 0.081954, -0.578666, 0.055651, -0.202821, 0.200541, -0.337477, 0.404176, -0.265144, -0.401448, 0.554308, -0.519255, -0.467576, 0.081396, 0.095442, 0.06861, 0.073749, 0.051121, 0.068307, 0.348704, 0.132618, 0.073111, 0.128574, 0.126725, 0.123958, 0.353783]"
Clc1ncc(CN2C(=N[N+]([O-])=O)N(CCC)CC2)cc1,"[-0.132965, 0.297962, -0.365652, 0.075792, 0.022688, -0.059801, -0.161137, 0.433043, -0.521668, 0.742903, -0.446712, -0.470855, -0.148546, -0.019111, -0.09418, -0.333852, -0.039114, -0.04323, -0.070606, -0.191399, 0.101245, 0.092097, 0.10176, 0.085243, 0.073443, 0.078385, 0.075753, 0.104074, 0.091981, 0.104306, 0.085108, 0.090787, 0.085716, 0.088911, 0.125693, 0.141937]"
O=C(c1nc2ccc(Cl)cc2[nH]c1=O)C(O)c1ccccc1,"[-0.392338, 0.383868, 0.044176, -0.297397, 0.108635, -0.103086, -0.175507, 0.18784, -0.113089, -0.270863, 0.209344, -0.357583, 0.49452, -0.52787, 0.107775, -0.531901, 0.036593, -0.148848, -0.092753, -0.10331, -0.089183, -0.141354, 0.132295, 0.135032, 0.155586, 0.34355, 0.108304, 0.366241, 0.104786, 0.105369, 0.102756, 0.104347, 0.11406]"
Clc1c(O)c(C=NCCn2nccc2)cc(Cl)c1,"[-0.091653, 0.027565, 0.226119, -0.465231, -0.031024, 0.110681, -0.304742, -0.023698, -0.077208, 0.170644, -0.343186, -0.01445, -0.251429, -0.094718, -0.164675, 0.145736, -0.12832, -0.189678, 0.397395, 0.086409, 0.077021, 0.08002, 0.098877, 0.096916, 0.118378, 0.140023, 0.129157, 0.126102, 0.148971]"
COCCNC(NC(C)=O)(C(F)(F)F)C(F)(F)F,"[-0.140067, -0.253641, 0.026418, -0.008512, -0.440642, 0.04537, -0.472538, 0.634779, -0.478605, -0.535382, 0.693133, -0.216149, -0.230852, -0.22455, 0.692589, -0.216662, -0.244244, -0.221663, 0.081396, 0.084028, 0.102757, 0.059045, 0.050516, 0.073673, 0.085632, 0.278524, 0.316416, 0.158332, 0.144815, 0.156083]"
O=C(Nc1nc(-c2ccccc2)ns1)N1CCCC(F)(F)C1,"[-0.537077, 0.615329, -0.42394, 0.341824, -0.490512, 0.363316, 0.014931, -0.112529, -0.100169, -0.089996, -0.100746, -0.106604, -0.451971, 0.143693, -0.205549, -0.028958, -0.137624, -0.291866, 0.533632, -0.230689, -0.243641, -0.186723, 0.326931, 0.10399, 0.107096, 0.103279, 0.108705, 0.110402, 0.090671, 0.08654, 0.100222, 0.087703, 0.118569, 0.125623, 0.137993, 0.118145]"
CCOC(=O)C1(C)Oc2ccccc2N(Cc2ccccc2F)C1=O,"[-0.375776, 0.124987, -0.270277, 0.554921, -0.496901, 0.10189, -0.409732, -0.246683, 0.181539, -0.195575, -0.09857, -0.109157, -0.167742, 0.065602, -0.128871, -0.042531, -0.046965, -0.10778, -0.118107, -0.068901, -0.228234, 0.245334, -0.156223, 0.431404, -0.501684, 0.11938, 0.122999, 0.116434, 0.069871, 0.071828, 0.143022, 0.140021, 0.130963, 0.137806, 0.108722, 0.110231, 0.109189, 0.096742, 0.115554, 0.107722, 0.110735, 0.1117, 0.141112]"
O1C=C2C3=C(C(C)(C)C(O)C3(C)C1)C(O)CC2C,"[-0.216534, 0.019574, -0.10121, -0.044589, -0.068736, 0.148643, -0.383573, -0.38368, 0.153676, -0.537258, 0.072251, -0.364275, 0.016785, 0.234797, -0.546505, -0.240152, 0.080389, -0.364246, 0.090737, 0.10126, 0.116863, 0.107426, 0.096214, 0.111597, 0.10447, 0.028791, 0.372913, 0.106224, 0.109546, 0.112602, 0.078452, 0.062094, 0.021375, 0.364531, 0.087164, 0.082461, 0.054493, 0.105644, 0.104806, 0.104984]"
Cc1cc(=O)n2nc(NC(c3ccccc3)C3CCCO3)sc2n1,"[-0.40432, 0.37379, -0.411018, 0.510344, -0.547794, 0.010552, -0.331517, 0.289259, -0.382566, 0.04585, 0.058645, -0.137515, -0.087989, -0.102683, -0.088757, -0.131167, 0.153647, -0.186505, -0.152425, 0.074826, -0.317653, 0.016439, 0.270701, -0.471496, 0.137193, 0.135556, 0.132148, 0.158595, 0.300368, 0.077022, 0.101477, 0.107734, 0.106806, 0.1066, 0.109208, 0.040997, 0.094493, 0.084677, 0.086847, 0.073218, 0.042524, 0.053893]"
C=C1[C@H](OC(C)=O)CC[C@@]2(C)C=C3OC(=O)C(C)=C3C[C@H]12,"[-0.381086, 0.074788, 0.164332, -0.312488, 0.6894, -0.495928, -0.564439, -0.189421, -0.174204, 0.173193, -0.379726, -0.22003, 0.168818, -0.29922, 0.544595, -0.503986, -0.054727, -0.329344, 0.019181, -0.169386, -0.059883, 0.139219, 0.134669, 0.064303, 0.152913, 0.161996, 0.154009, 0.095167, 0.092799, 0.081856, 0.08984, 0.104551, 0.119072, 0.114268, 0.137726, 0.122768, 0.128137, 0.126858, 0.104531, 0.100713, 0.074163]"
COC(=O)n1ccc(C(=O)Nc2ccc(OC)cc2)n1,"[-0.118244, -0.261978, 0.658706, -0.517191, 0.019528, -0.027658, -0.243347, 0.073323, 0.527276, -0.522007, -0.418223, 0.202733, -0.151592, -0.205064, 0.251412, -0.217136, -0.1336, -0.231309, -0.170764, -0.277728, 0.11675, 0.112512, 0.112283, 0.138717, 0.161387, 0.311062, 0.133165, 0.134461, 0.094767, 0.095582, 0.110587, 0.119725, 0.121868]"
NCC1Oc2c(cc(Cl)cc2C(F)(F)F)NC1=O,"[-0.676169, 0.00817, 0.044315, -0.226857, 0.165278, 0.152277, -0.229009, 0.155794, -0.124986, -0.159621, -0.206279, 0.786984, -0.25608, -0.252745, -0.242965, -0.391084, 0.517827, -0.538749, 0.280649, 0.292009, 0.092004, 0.073873, 0.100312, 0.149719, 0.139962, 0.34537]"
O=C1OCC2N1c1c(cccc1)-n1c2c(-c2noc(C3CC3)n2)nc1,"[-0.545503, 0.670185, -0.281636, 0.026078, 0.07325, -0.252482, 0.129705, 0.084486, -0.165771, -0.093657, -0.088686, -0.158968, -0.017663, 0.037748, 0.030428, 0.294005, -0.272204, -0.105168, 0.405504, -0.112528, -0.201601, -0.201904, -0.474399, -0.381566, 0.106611, 0.085396, 0.091841, 0.08302, 0.124474, 0.110947, 0.114363, 0.131652, 0.127559, 0.1242, 0.125944, 0.12651, 0.124313, 0.125518]"
c1cc(CSc2nnc(N3CCOCC3)s2)on1,"[0.03561, -0.28593, 0.244066, -0.211244, -0.033438, 0.069668, -0.205864, -0.296909, 0.231751, -0.131052, -0.061374, 0.035264, -0.28901, 0.032934, -0.072872, -0.014446, -0.079542, -0.232313, 0.139371, 0.167207, 0.160162, 0.144174, 0.098958, 0.080662, 0.059167, 0.086957, 0.059836, 0.086251, 0.083876, 0.09808]"
CS(=O)(=O)c1ccc(C=Cc2ncon2)cc1,"[-0.529811, 1.146744, -0.610252, -0.61024, -0.109925, -0.077733, -0.128099, 0.115095, -0.075848, -0.169784, 0.335631, -0.440291, 0.239154, -0.056852, -0.26901, -0.123703, -0.080797, 0.179463, 0.19238, 0.179496, 0.125301, 0.121287, 0.120622, 0.136542, 0.143774, 0.121496, 0.12536]"
Cc1cc(C)n(CC(=O)Nc2c(F)cc(Cl)cc2Cl)n1,"[-0.37836, 0.256735, -0.390995, 0.195795, -0.395496, 0.11701, -0.185439, 0.560715, -0.526389, -0.440558, 0.032822, 0.264808, -0.126444, -0.288317, 0.203444, -0.098121, -0.239114, 0.107153, -0.063279, -0.414975, 0.125404, 0.121712, 0.123074, 0.153697, 0.125423, 0.120794, 0.142753, 0.145666, 0.104296, 0.326496, 0.166379, 0.153312]"
Cc1ccccc1-c1nc2sc(CC(=O)O)c(C)n2n1,"[-0.371233, 0.147536, -0.166073, -0.090804, -0.112691, -0.11151, -0.046747, 0.301302, -0.455156, 0.198122, 0.039915, -0.066438, -0.290306, 0.70285, -0.554766, -0.558002, 0.15918, -0.375521, 0.087256, -0.359744, 0.120264, 0.117182, 0.113154, 0.108194, 0.103903, 0.106611, 0.103223, 0.147845, 0.153244, 0.425115, 0.140414, 0.14456, 0.139121]"
S1(=O)(=O)N=C(SCC(=O)OC)c2c1cccc2,"[1.163727, -0.550186, -0.550005, -0.493791, 0.219205, 0.038469, -0.307067, 0.635923, -0.522466, -0.250584, -0.125201, 0.006493, -0.120645, -0.066378, -0.067645, -0.068176, -0.088243, 0.165032, 0.164461, 0.106753, 0.106822, 0.114277, 0.131755, 0.119852, 0.116025, 0.121592]"
CC(C)(C#N)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl,"[-0.386184, 0.19922, -0.388994, 0.265633, -0.462566, -0.071039, 0.128425, -0.058905, -0.230219, 0.199733, -0.033983, -0.120673, -0.100669, 0.553225, -0.51457, -0.466699, 0.616336, -0.533856, -0.241449, 0.140774, -0.074962, 0.135401, 0.130241, 0.122276, 0.124918, 0.134506, 0.130771, 0.148841, 0.1453, 0.369246, 0.139925]"
O=C(OC)/C(=C/c1c(-c2ccccc2)n[nH]c(=O)c1)C,"[-0.533307, 0.553707, -0.237877, -0.128227, 0.001481, -0.125825, 0.107686, 0.101337, 0.036114, -0.13265, -0.089431, -0.095506, -0.087038, -0.129545, -0.199269, -0.206126, 0.520204, -0.581994, -0.255307, -0.357141, 0.106247, 0.11092, 0.104592, 0.128874, 0.113227, 0.107212, 0.105142, 0.104822, 0.108508, 0.323625, 0.155108, 0.12987, 0.123513, 0.117052]"
S1C(c2c(C)n(C)nc2)c2c(=O)[nH]n(C(C)C)c2NC(=O)C1,"[-0.092367, 0.049043, -0.123027, 0.130071, -0.387283, 0.161879, -0.244879, -0.353307, -0.065911, -0.25165, 0.49978, -0.545766, -0.360182, -0.112287, 0.196701, -0.392451, -0.385984, 0.268025, -0.435201, 0.599464, -0.535851, -0.30357, 0.091868, 0.129022, 0.129417, 0.135807, 0.134295, 0.114716, 0.116041, 0.116078, 0.313571, 0.053325, 0.110808, 0.115718, 0.127424, 0.116143, 0.127311, 0.117503, 0.329496, 0.139315, 0.166898]"
O=C(NN=C1CC(=O)CC(C)(C)C1)c1c(C)oc(C)c1,"[-0.534272, 0.536196, -0.270819, -0.242627, 0.242276, -0.345096, 0.534814, -0.498406, -0.326381, 0.253063, -0.390021, -0.390788, -0.265732, -0.217581, 0.299704, -0.414959, -0.211341, 0.291239, -0.409365, -0.316742, 0.269401, 0.143671, 0.143218, 0.129729, 0.12013, 0.114612, 0.108566, 0.111191, 0.110807, 0.117562, 0.116055, 0.106979, 0.104683, 0.135437, 0.146542, 0.139573, 0.132284, 0.143288, 0.134206, 0.148908]"
NCCc1cnc(Cc2ccccc2Br)o1,"[-0.70216, 0.082745, -0.217159, 0.203703, -0.130479, -0.437194, 0.398092, -0.261034, 0.077871, -0.138192, -0.092023, -0.086935, -0.137088, 0.057433, -0.115805, -0.231895, 0.286853, 0.284629, 0.059389, 0.034408, 0.10447, 0.1073, 0.141306, 0.126324, 0.128276, 0.115836, 0.104869, 0.113823, 0.122637]"
CNCC(Cc1cscn1)Cc1ccccc1OC,"[-0.174094, -0.409236, -0.025943, 0.022256, -0.21976, 0.230148, -0.286705, 0.063586, 0.011119, -0.348345, -0.19181, 0.003134, -0.134088, -0.137018, -0.084995, -0.243715, 0.204752, -0.198503, -0.132202, 0.088592, 0.089344, 0.064872, 0.220965, 0.06, 0.059026, 0.055929, 0.099437, 0.096079, 0.17108, 0.138617, 0.085418, 0.089533, 0.104834, 0.101406, 0.104726, 0.116736, 0.108903, 0.097896, 0.098024]"
CCCCCc1cnc(Br)c(C(N)=O)c1,"[-0.329658, -0.074299, -0.12561, -0.124543, -0.175226, 0.072394, 0.060216, -0.33889, 0.217073, -0.123826, -0.113843, 0.614037, -0.69764, -0.567807, -0.096428, 0.096856, 0.097351, 0.095728, 0.062087, 0.063007, 0.067826, 0.068638, 0.074568, 0.07175, 0.090153, 0.088466, 0.099857, 0.357785, 0.339503, 0.130475]"
COc1ccccc1C1CN(c2ccncc2)C2C3CCN(CC3)C12,"[-0.129119, -0.209025, 0.206976, -0.243522, -0.087589, -0.146593, -0.13022, -0.029396, -0.058156, -0.049952, -0.148659, 0.239107, -0.275871, 0.103119, -0.450825, 0.105103, -0.278349, 0.047131, -0.015806, -0.178003, -0.027467, -0.273739, -0.031074, -0.177869, 0.057256, 0.110777, 0.099421, 0.098953, 0.121824, 0.109895, 0.108187, 0.108652, 0.079369, 0.073684, 0.080793, 0.125436, 0.084718, 0.084492, 0.125525, 0.052626, 0.060295, 0.083767, 0.074412, 0.074063, 0.067533, 0.07045, 0.070275, 0.077321, 0.081277, 0.058799]"
N=CNc1nc(-c2ccccn2)nc2ccccc12,"[-0.664569, 0.339692, -0.366525, 0.391211, -0.484368, 0.353218, 0.156218, -0.152934, -0.042877, -0.14198, 0.092679, -0.341991, -0.448822, 0.242386, -0.155936, -0.065534, -0.099515, -0.107987, -0.103232, 0.309788, 0.084045, 0.307264, 0.117539, 0.114541, 0.117896, 0.089157, 0.125953, 0.111759, 0.11276, 0.110166]"
O=C1CC(c2ccccc2F)NC(NC(=O)c2ccccc2F)=N1,"[-0.544019, 0.616919, -0.333289, 0.18472, -0.089152, -0.112479, -0.117697, -0.062045, -0.225183, 0.25822, -0.15734, -0.441279, 0.595175, -0.477498, 0.579996, -0.492596, -0.180741, -0.08397, -0.119819, -0.049587, -0.226778, 0.292321, -0.148185, -0.602196, 0.130678, 0.136241, 0.061555, 0.113221, 0.112363, 0.109835, 0.143181, 0.31154, 0.3197, 0.122249, 0.114185, 0.11462, 0.147134]"
O=c1n2c(nc3c1CCCC3)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]21,"[-0.547137, 0.495064, -0.252507, 0.522332, -0.537879, 0.272521, -0.190749, -0.126608, -0.125911, -0.119667, -0.187557, -0.306175, 0.321657, -0.314284, 0.105071, 0.039096, -0.532104, 0.153074, -0.547903, -0.013128, 0.080281, 0.084223, 0.073347, 0.073427, 0.073498, 0.072937, 0.102116, 0.101258, 0.072986, 0.082757, 0.054297, 0.088687, 0.368254, 0.06455, 0.386498, 0.113675]"
CCN(C)C1(CNC(=O)C(N)c2c(C)n[nH]c2C)CCCC1,"[-0.351557, 0.028411, -0.229122, -0.236241, 0.191877, -0.054161, -0.378027, 0.487643, -0.575078, 0.091149, -0.68683, -0.208276, 0.2021, -0.378426, -0.359899, -0.16322, 0.195761, -0.388724, -0.194866, -0.115643, -0.115817, -0.189706, 0.099199, 0.107591, 0.105564, 0.065457, 0.038776, 0.07911, 0.100928, 0.095723, 0.08242, 0.067733, 0.258868, 0.081053, 0.287468, 0.275991, 0.134529, 0.128092, 0.117711, 0.310582, 0.133235, 0.131455, 0.134237, 0.074198, 0.08514, 0.057976, 0.074636, 0.05447, 0.072142, 0.088715, 0.085654]"
CS(=O)(=O)c1ccc(C(O)P(=O)(O)O)cc1,"[-0.532557, 1.156705, -0.630386, -0.633487, -0.120243, -0.065187, -0.133115, 0.076048, -0.056651, -0.526084, 1.29535, -0.805876, -0.687899, -0.684768, -0.125494, -0.065235, 0.188799, 0.198503, 0.189624, 0.12892, 0.124317, 0.123208, 0.397372, 0.463976, 0.464878, 0.132486, 0.126798]"
O=C(OC)C1C(=O)C(C(=O)CCC)=C(Nc2ccncc2)CC1(C)C,"[-0.516098, 0.613118, -0.265796, -0.124086, -0.299615, 0.456345, -0.482795, -0.363277, 0.485633, -0.494852, -0.252313, -0.064451, -0.325099, 0.336377, -0.334419, 0.261575, -0.231489, 0.106856, -0.356954, 0.111622, -0.232526, -0.277618, 0.243472, -0.390421, -0.396924, 0.099775, 0.105657, 0.110317, 0.125297, 0.116786, 0.115593, 0.062909, 0.062371, 0.096583, 0.097547, 0.09671, 0.305243, 0.137843, 0.092761, 0.089242, 0.143153, 0.120999, 0.111872, 0.117801, 0.120302, 0.113925, 0.110065, 0.123373, 0.11761]"
O=C(NCN1CCC(c2cccc[n+]2[O-])CC1)c1cccs1,"[-0.590151, 0.546125, -0.43027, 0.112641, -0.214702, -0.015673, -0.172495, -0.016628, 0.098576, -0.16404, -0.096968, -0.122728, -0.06629, 0.330541, -0.548529, -0.169268, -0.017522, -0.111759, -0.136998, -0.114917, -0.190225, 0.108197, 0.31293, 0.05247, 0.058731, 0.073823, 0.041638, 0.076783, 0.086843, 0.078487, 0.12852, 0.116664, 0.130111, 0.129835, 0.074573, 0.091105, 0.047905, 0.063123, 0.135516, 0.128431, 0.155597]"
NS(=O)(=O)c1nc(I)ccc1OC1CC1,"[-0.774032, 1.231377, -0.598004, -0.596382, -0.036649, -0.292337, 0.185289, -0.107856, -0.108489, -0.151468, 0.236748, -0.216072, 0.159505, -0.255914, -0.273218, 0.362446, 0.359539, 0.140501, 0.138776, 0.075834, 0.13907, 0.122416, 0.13384, 0.12508]"
Cc1ccc2sc(COC3=C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]3O)cc2c1,"[-0.376017, 0.152782, -0.159511, -0.129726, 0.004455, -0.016423, 0.017549, 0.043375, -0.237832, 0.198323, -0.345606, 0.258493, -0.560913, 0.602615, -0.54542, -0.524242, -0.278921, 0.217629, -0.565801, 0.104074, -0.558774, -0.219332, 0.069018, -0.203465, 0.117817, 0.118218, 0.117791, 0.112513, 0.118168, 0.085385, 0.092654, 0.131783, 0.378045, 0.423591, 0.114956, 0.10997, 0.047775, 0.37962, 0.059358, 0.384088, 0.143602, 0.118339]"
COc1c(C)oc2c3c(cc(OC)c2c1=O)OC(C)C3,"[-0.127446, -0.184124, -0.04083, 0.219445, -0.402932, -0.173954, 0.226749, -0.164696, 0.27731, -0.39025, 0.301798, -0.165425, -0.135856, -0.28302, 0.362759, -0.482334, -0.268189, 0.262486, -0.406147, -0.196935, 0.088965, 0.095298, 0.09613, 0.138699, 0.139239, 0.137002, 0.147542, 0.113189, 0.099681, 0.100023, 0.045633, 0.120634, 0.124221, 0.123272, 0.099402, 0.102661]"
Cc1ccc(C)n1-n1cnc2sc3c(c2c1=O)CCC(C)C3,"[-0.387271, 0.15601, -0.267028, -0.264685, 0.156239, -0.385351, -0.026585, -0.043336, 0.179811, -0.398929, 0.167669, 0.02613, -0.010083, 0.043253, -0.199168, 0.469235, -0.500603, -0.1509, -0.159213, 0.091868, -0.36625, -0.187112, 0.120796, 0.12373, 0.143187, 0.13597, 0.133523, 0.120218, 0.141669, 0.124186, 0.12284, 0.088711, 0.09404, 0.078326, 0.07711, 0.049742, 0.104671, 0.10329, 0.104753, 0.094011, 0.095527]"
Cc1cccc(CC(N)C(=O)O)c1CCP(=O)(O)O,"[-0.373882, 0.110783, -0.178668, -0.105303, -0.168627, 0.053236, -0.211758, 0.078497, -0.708577, 0.653835, -0.59155, -0.529635, -0.011586, -0.114977, -0.451118, 1.383298, -0.834116, -0.690615, -0.694616, 0.121243, 0.118377, 0.124947, 0.110813, 0.108562, 0.109359, 0.093737, 0.107462, 0.058246, 0.305156, 0.305214, 0.436106, 0.079483, 0.096385, 0.152766, 0.149977, 0.445033, 0.462512]"
COCCC(N)CNC(C)c1sc(C)nc1C,"[-0.133232, -0.262856, 0.07222, -0.214766, 0.193667, -0.71051, -0.059771, -0.429384, 0.195899, -0.381021, -0.123251, -0.02204, 0.25684, -0.393137, -0.437118, 0.217241, -0.375213, 0.075522, 0.075162, 0.097893, 0.046311, 0.039925, 0.089148, 0.083449, 0.03802, 0.285775, 0.279132, 0.042538, 0.067155, 0.222084, 0.038168, 0.108835, 0.114388, 0.116009, 0.136319, 0.136435, 0.144797, 0.13111, 0.118652, 0.119608]"
C1=NC(Nc2nc3ccccc3o2)=NC(c2ccccc2)C1,"[0.233402, -0.405403, 0.530306, -0.428255, 0.554419, -0.52441, 0.143462, -0.16234, -0.118212, -0.104996, -0.19672, 0.173327, -0.263864, -0.522084, 0.156654, 0.054509, -0.137986, -0.096447, -0.105087, -0.0977, -0.153442, -0.256288, 0.091081, 0.34626, 0.127544, 0.10612, 0.105675, 0.132833, 0.0611, 0.105554, 0.104915, 0.10271, 0.104311, 0.102299, 0.118158, 0.118595]"
CCOC(=O)C(N1CCOCC1)n1nnc2ccccc12,"[-0.371111, 0.123669, -0.297483, 0.554851, -0.474113, 0.038497, -0.211863, -0.085065, 0.045337, -0.296018, 0.045455, -0.075721, 0.007608, -0.074434, -0.262395, 0.104966, -0.132127, -0.10881, -0.077086, -0.167507, 0.076046, 0.123661, 0.117811, 0.11714, 0.067733, 0.074195, 0.103821, 0.056975, 0.093183, 0.051794, 0.07903, 0.05087, 0.075219, 0.06592, 0.084733, 0.129759, 0.11157, 0.112022, 0.12187]"
CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13,"[-0.320668, -0.113784, -0.009347, -0.185288, 0.020305, -0.061129, -0.220007, -0.018095, -0.15939, -0.063477, 0.104073, -0.344308, 0.174544, -0.202662, -0.110236, -0.137155, -0.133789, -0.041795, -0.066945, 0.555389, -0.520811, -0.247821, -0.126881, -0.195942, 0.050013, 0.09966, 0.096589, 0.095601, 0.077932, 0.063444, 0.054263, 0.074445, 0.076005, 0.066187, 0.055673, 0.050167, 0.041837, 0.068533, 0.080819, 0.094222, 0.305379, 0.118, 0.099201, 0.099162, 0.10081, 0.106825, 0.106907, 0.110693, 0.08133, 0.083244, 0.06828]"
CCn1nc(C)cc1C(=O)N1CC(c2nnc(C)o2)CC2OCCC12,"[-0.358506, 0.004439, 0.145131, -0.394806, 0.248919, -0.378462, -0.326711, -0.00184, 0.468594, -0.535717, -0.185231, -0.049422, -0.06933, 0.351574, -0.309873, -0.339744, 0.442222, -0.437415, -0.247728, -0.215801, 0.172266, -0.327195, 0.076347, -0.228891, 0.056098, 0.118367, 0.115922, 0.115904, 0.078032, 0.09291, 0.129163, 0.12551, 0.121638, 0.152649, 0.085495, 0.103757, 0.10403, 0.157359, 0.160638, 0.154519, 0.100306, 0.105919, 0.047646, 0.065568, 0.056629, 0.095389, 0.093317, 0.060415]"
Clc1cc(N2CCN(c3cnc([N+]([O-])=O)cc3)CC2)ccc1,"[-0.142922, 0.182157, -0.285641, 0.203385, -0.176116, -0.043866, -0.051258, -0.122205, 0.164251, 0.001044, -0.308228, 0.153348, 0.561155, -0.419101, -0.390314, -0.126519, -0.154285, -0.051432, -0.040684, -0.217316, -0.052592, -0.210477, 0.125154, 0.071174, 0.095342, 0.081836, 0.100243, 0.095515, 0.138204, 0.125308, 0.096204, 0.07976, 0.071274, 0.094283, 0.115641, 0.111771, 0.125907]"
COCCn1c(C(C)(C)C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12,"[-0.129472, -0.252077, 0.03189, -0.055216, -0.094304, 0.046093, 0.230322, -0.391146, -0.381961, -0.387162, -0.174903, 0.014786, -0.199106, 0.467278, -0.548682, -0.190826, -0.202438, 0.560615, -0.574133, -0.129492, -0.19876, 0.269088, -0.54188, 0.341239, 0.100406, 0.085914, 0.07344, 0.077062, 0.06505, 0.106447, 0.092202, 0.118924, 0.113576, 0.105356, 0.112951, 0.112985, 0.120761, 0.109411, 0.116218, 0.11883, 0.154077, 0.113195, 0.124287, 0.111476, 0.122654, 0.112092, 0.12293]"
Cc1ncsc1-c1nc(C(F)(F)F)[nH]c1C#N,"[-0.38931, 0.268241, -0.363019, 0.023933, 0.077943, -0.137729, 0.167042, -0.382195, 0.142628, 0.724596, -0.228595, -0.232418, -0.228574, -0.262252, 0.060784, 0.247149, -0.404773, 0.133773, 0.139782, 0.134834, 0.144637, 0.363522]"
CCc1nnc2sc(Cn3nc(C(F)F)cc3C(F)F)nn12,"[-0.317148, -0.146176, 0.249095, -0.294655, -0.287488, 0.158294, 0.078339, 0.139089, -0.105441, 0.151876, -0.31964, 0.056261, 0.422111, -0.223501, -0.221862, -0.237304, -0.013127, 0.417697, -0.22215, -0.197989, -0.22194, 0.051677, 0.111215, 0.113978, 0.100692, 0.115361, 0.103347, 0.138442, 0.145832, 0.053298, 0.16517, 0.036647]"
ClCC[N+](Cc1c([N+]([O-])=O)cc(C)cc1)(CCCl)C,"[-0.130718, -0.070412, -0.080133, 0.189064, -0.120984, 0.057827, 0.018762, 0.579296, -0.377771, -0.360314, -0.163501, 0.186621, -0.382523, -0.100394, -0.139589, -0.095743, -0.076966, -0.112963, -0.277076, 0.151501, 0.117391, 0.13182, 0.129769, 0.126488, 0.125091, 0.144725, 0.135257, 0.133873, 0.129241, 0.126265, 0.105745, 0.122486, 0.111478, 0.123397, 0.106952, 0.144699, 0.155762, 0.135578]"
O=C(Cn1c(O)nn(-c2ccccc2)c1=O)N1CCc2ccccc2C1,"[-0.518515, 0.480744, -0.137428, -0.230392, 0.508062, -0.470779, -0.467956, -0.045769, 0.182634, -0.189, -0.079985, -0.128948, -0.078039, -0.17908, 0.542287, -0.520852, -0.180058, -0.029724, -0.197264, 0.062164, -0.151912, -0.10509, -0.105436, -0.147643, 0.028972, -0.062586, 0.117109, 0.136577, 0.434614, 0.123725, 0.107243, 0.103563, 0.103968, 0.117943, 0.08237, 0.08688, 0.10309, 0.091574, 0.10782, 0.104314, 0.104686, 0.11101, 0.102742, 0.082366]"
Cc1nc(C(=O)N2CCN(C3CC3)CC2)c(-c2ccccc2)s1,"[-0.396413, 0.26797, -0.388506, 0.039786, 0.469421, -0.544179, -0.167954, -0.038586, -0.043673, -0.227383, 0.082784, -0.255349, -0.261225, -0.053074, -0.036684, -0.054492, 0.075732, -0.142222, -0.09636, -0.098882, -0.092794, -0.123208, -0.00612, 0.147136, 0.142007, 0.140518, 0.086248, 0.072607, 0.057941, 0.073612, 0.046949, 0.11739, 0.111872, 0.112136, 0.119014, 0.066599, 0.088625, 0.069811, 0.092088, 0.107288, 0.107407, 0.104733, 0.109017, 0.118411]"
Clc1c2[nH]cc(CC3OC(=O)N(C)C3=O)c2ccc1,"[-0.123444, 0.063649, 0.09644, -0.274464, -0.041852, -0.037827, -0.187679, 0.086013, -0.318175, 0.664279, -0.536765, -0.206314, -0.191392, 0.466633, -0.485661, -0.026775, -0.140531, -0.105832, -0.176651, 0.311944, 0.127275, 0.112313, 0.10895, 0.1045, 0.123402, 0.129532, 0.118518, 0.109812, 0.105293, 0.12481]"
O=C1C=C2[C@](C)([C@H]3[C@@H]([C@@H]4[C@](C)(C(=O)[C@H](O)C4)CC3)CC2)CC1,"[-0.524278, 0.504685, -0.335328, 0.150114, 0.103422, -0.379072, -0.047325, -0.031938, -0.04089, 0.043019, -0.365912, 0.393508, -0.460935, 0.14155, -0.546884, -0.226681, -0.161277, -0.151511, -0.14856, -0.174991, -0.163482, -0.250101, 0.128184, 0.117051, 0.115748, 0.110318, 0.054529, 0.061143, 0.060017, 0.125361, 0.116761, 0.114443, 0.053107, 0.382258, 0.102993, 0.090406, 0.079587, 0.07907, 0.07386, 0.079469, 0.08283, 0.079297, 0.096281, 0.090978, 0.079681, 0.083149, 0.109948, 0.106395]"
Nc1cccc(NC(=O)CCn2ccsc2=O)c1,"[-0.675744, 0.328329, -0.264697, -0.056715, -0.264226, 0.271458, -0.433073, 0.585826, -0.521309, -0.30873, 0.001329, -0.08691, -0.035691, -0.252295, -0.020233, 0.417541, -0.505531, -0.359443, 0.324013, 0.324167, 0.115855, 0.105135, 0.122075, 0.3122, 0.12538, 0.124081, 0.094525, 0.093554, 0.13954, 0.167525, 0.132067]"
Brc1cccc2c1NC1CCNCC21,"[-0.130447, 0.003264, -0.142317, -0.126446, -0.13986, -0.00671, 0.142285, -0.420581, 0.152394, -0.212273, 0.015648, -0.445925, 0.002545, -0.063711, 0.120029, 0.106067, 0.112199, 0.277929, 0.042127, 0.087267, 0.084878, 0.047058, 0.066524, 0.240529, 0.046849, 0.060854, 0.079824]"
CC(C)(C)OC(=O)N1CC(N)C1c1cncs1,"[-0.436624, 0.451862, -0.433637, -0.422721, -0.353478, 0.68038, -0.586777, -0.276062, -0.101367, 0.169608, -0.70306, 0.06258, -0.038468, -0.035296, -0.319719, -0.005299, 0.05275, 0.123743, 0.128658, 0.121056, 0.126484, 0.122914, 0.128743, 0.121417, 0.121408, 0.120888, 0.086032, 0.090964, 0.064665, 0.294971, 0.292805, 0.090208, 0.122148, 0.138226]"
COc1ccc2ncc(F)c(Br)c2n1,"[-0.12174, -0.216955, 0.432562, -0.228178, -0.073744, 0.1346, -0.32222, -0.011472, 0.215021, -0.128968, -0.059894, -0.047861, 0.16294, -0.450139, 0.101026, 0.103855, 0.110153, 0.148947, 0.130062, 0.122005]"
Cc1oc2ccccc2c(=O)c1Cn1nnc2ccccc12,"[-0.421136, 0.339899, -0.189909, 0.241402, -0.199816, -0.056002, -0.113551, -0.066476, -0.130934, 0.399738, -0.502314, -0.226979, -0.035029, 0.072797, -0.104662, -0.276997, 0.103898, -0.131895, -0.11112, -0.079707, -0.173741, 0.061264, 0.151251, 0.140795, 0.14386, 0.136337, 0.11315, 0.113087, 0.115826, 0.106166, 0.113625, 0.128275, 0.110153, 0.110646, 0.118101]"
CCOC(=O)C1=C(C)N=CC1c1cc(OC)ccc1OC,"[-0.363874, 0.120697, -0.285061, 0.587993, -0.549068, -0.223452, 0.297443, -0.39892, -0.39159, 0.138555, -0.057787, 0.008023, -0.242618, 0.240972, -0.218273, -0.131252, -0.227119, -0.208039, 0.175927, -0.207177, -0.130219, 0.114605, 0.115088, 0.115387, 0.063015, 0.067492, 0.13425, 0.129328, 0.140574, 0.105369, 0.118531, 0.126466, 0.093254, 0.092715, 0.108201, 0.120754, 0.12113, 0.108858, 0.097322, 0.0925]"
NC(CC(=O)O)c1ccsc1Br,"[-0.687783, 0.208303, -0.328529, 0.707447, -0.577862, -0.548801, -0.026931, -0.152789, -0.175953, 0.082738, -0.053241, -0.049472, 0.2852, 0.292145, 0.049758, 0.137126, 0.128362, 0.420834, 0.13318, 0.156267]"
CC1=C(C(=O)NC2CCCc3ccccc32)C(=O)OC1(C)C,"[-0.375652, 0.173484, -0.30116, 0.561262, -0.563919, -0.434328, 0.137148, -0.179547, -0.119105, -0.164527, 0.066784, -0.16127, -0.102409, -0.110405, -0.136871, -0.005213, 0.584006, -0.516336, -0.332349, 0.331785, -0.420751, -0.417516, 0.152036, 0.126635, 0.146123, 0.286566, 0.070151, 0.084864, 0.085736, 0.073671, 0.075831, 0.082068, 0.083416, 0.106475, 0.10128, 0.103186, 0.103257, 0.131623, 0.139279, 0.132843, 0.132902, 0.131915, 0.13703]"
CC(C)NC(=O)c1cccc(-c2noc(C3=CC4N=CC=C4C=C3)n2)c1,"[-0.394183, 0.265495, -0.39389, -0.43746, 0.525872, -0.573654, -0.030744, -0.10828, -0.083998, -0.101514, 0.028289, 0.293973, -0.260353, -0.091615, 0.368691, -0.022882, -0.086215, 0.109126, -0.403767, 0.124785, -0.216394, 0.07602, -0.135343, -0.100636, -0.463851, -0.120859, 0.110154, 0.114699, 0.116906, 0.060855, 0.11285, 0.116085, 0.109784, 0.292957, 0.108922, 0.111529, 0.114229, 0.130157, 0.123683, 0.108742, 0.137329, 0.125187, 0.117021, 0.122295]"
C=C(Cc1c(OC)ccc(C(=O)O)c1O)[C@@H]1CC[C@](C)(O)[C@@H](O)C1,"[-0.423096, 0.148425, -0.174192, -0.124959, 0.247885, -0.180268, -0.134744, -0.276062, -0.040384, -0.25788, 0.654626, -0.579109, -0.533637, 0.303625, -0.46645, -0.001153, -0.152868, -0.204189, 0.345848, -0.429786, -0.598196, 0.163563, -0.566375, -0.230677, 0.130621, 0.128198, 0.095285, 0.090569, 0.101606, 0.112158, 0.101427, 0.123022, 0.118945, 0.422981, 0.386851, 0.057477, 0.074017, 0.080288, 0.09705, 0.083041, 0.116641, 0.11545, 0.121492, 0.370749, 0.034755, 0.376829, 0.08749, 0.08311]"
CN1CC(OCc2ccc(Cl)cc2)(c2ccccc2)C1,"[-0.220636, -0.164902, -0.120959, 0.231942, -0.314046, 0.022301, 0.052874, -0.118301, -0.15886, 0.155817, -0.159315, -0.159823, -0.105984, 0.009115, -0.115771, -0.086188, -0.096497, -0.090778, -0.134195, -0.143587, 0.096194, 0.072027, 0.09555, 0.075375, 0.090804, 0.065423, 0.077858, 0.109778, 0.124087, 0.126739, 0.109743, 0.104812, 0.100704, 0.101468, 0.099923, 0.101178, 0.088967, 0.077164]"
Cc1ccc(I)c2c1CNC2=O,"[-0.370814, 0.115275, -0.128436, -0.126744, 0.054602, -0.085118, -0.120248, 0.017579, -0.016828, -0.410724, 0.537551, -0.572958, 0.121093, 0.121273, 0.124217, 0.118869, 0.119409, 0.091085, 0.090373, 0.320544]"
N#CCn1nc(Br)nc1Br,"[-0.410788, 0.293723, -0.067635, 0.108938, -0.346345, 0.318559, -0.023374, -0.445433, 0.251138, 0.008918, 0.14518, 0.167118]"
Cc1nccn1CC1(c2ccc(Cl)cc2)OCCO1,"[-0.414313, 0.328019, -0.475603, -0.054781, -0.137736, -0.025146, -0.149454, 0.393815, -0.047739, -0.09506, -0.162121, 0.158595, -0.144699, -0.158201, -0.075744, -0.328209, 0.043938, 0.042214, -0.335912, 0.13277, 0.120724, 0.149428, 0.113399, 0.130352, 0.115038, 0.112552, 0.115735, 0.129222, 0.133571, 0.106268, 0.062861, 0.076852, 0.064286, 0.075078]"
Nc1cc(O)cc2cc(S(=O)(=O)O)cc(O)c12,"[-0.660301, 0.332544, -0.404966, 0.360257, -0.500013, -0.347314, 0.131759, -0.157542, -0.076646, 1.273761, -0.579459, -0.603784, -0.64693, -0.300277, 0.320024, -0.482152, -0.164792, 0.32836, 0.339818, 0.14463, 0.408564, 0.140772, 0.126775, 0.459678, 0.139837, 0.417398]"
CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1,"[-0.213413, -0.160668, 0.517939, -0.547116, -0.245766, -0.286378, 1.058134, -0.571745, -0.594562, -0.077055, 0.041735, -0.103272, -0.155704, 0.168028, -0.135413, -0.159485, -0.078598, 0.128109, 0.108979, 0.105378, 0.144708, 0.129476, 0.151911, 0.164238, 0.102233, 0.11794, 0.132143, 0.136841, 0.121381]"
Cc1nn(CC(=O)NC2CCCC(C)C2)c(C)c1N,"[-0.363094, 0.136643, -0.401573, 0.10699, -0.172774, 0.548816, -0.598651, -0.435238, 0.163956, -0.183209, -0.120045, -0.162268, 0.089418, -0.367341, -0.22021, 0.050153, -0.364848, 0.052878, -0.643086, 0.128868, 0.113463, 0.118817, 0.11622, 0.133596, 0.299692, 0.048863, 0.078848, 0.063287, 0.065897, 0.071562, 0.068803, 0.069789, 0.048072, 0.100252, 0.102332, 0.101046, 0.082734, 0.081026, 0.121701, 0.121827, 0.131903, 0.304831, 0.310054]"
CCN=C(N)N1CCN(c2ccccc2F)CC1,"[-0.346641, 0.095558, -0.55031, 0.5076, -0.704363, -0.247795, -0.039051, -0.051248, -0.197281, 0.053689, -0.162501, -0.111505, -0.086702, -0.225463, 0.216075, -0.150883, -0.04414, -0.042437, 0.097185, 0.102321, 0.104358, 0.029425, 0.048541, 0.326878, 0.31909, 0.090577, 0.061623, 0.058349, 0.088599, 0.115274, 0.10637, 0.108246, 0.138898, 0.084995, 0.061159, 0.086278, 0.059233]"
Clc1c(Cl)cc2n(O)c(SC)c(C)[n+](=O)c2c1,"[-0.034558, 0.109941, 0.135, -0.024186, -0.203054, 0.114153, 0.169579, -0.344109, 0.036337, 0.129893, -0.367812, 0.113885, -0.402052, 0.31701, -0.333924, 0.050217, -0.151361, 0.156616, 0.4056, 0.165495, 0.151841, 0.17197, 0.15949, 0.153936, 0.157097, 0.162995]"
Cc1c(C)n2c(=O)n(-c3ccccc3)c(=O)n2c1=O,"[-0.324237, -0.111403, 0.229895, -0.391027, -0.15156, 0.589749, -0.476503, -0.280213, 0.220449, -0.19151, -0.077268, -0.111881, -0.076105, -0.19012, 0.603084, -0.468651, -0.20639, 0.480964, -0.473266, 0.122296, 0.129393, 0.128902, 0.143103, 0.150758, 0.150662, 0.125289, 0.109697, 0.105983, 0.110426, 0.129484]"
CC(Oc1ccc(Cl)cc1Cl)c1c(CO)nnn1C,"[-0.410316, 0.229507, -0.28433, 0.186509, -0.164982, -0.146585, 0.157792, -0.128516, -0.209068, 0.069883, -0.075297, -0.027166, 0.052284, 0.09373, -0.539613, -0.286457, -0.172928, 0.161767, -0.248802, 0.123215, 0.12957, 0.131775, 0.049315, 0.139452, 0.132797, 0.147972, 0.068432, 0.057875, 0.36956, 0.144284, 0.12702, 0.121321]"
COc1ccc(Cl)c2c(C(=O)O)cc(=O)n(C)c12,"[-0.141483, -0.175134, 0.171677, -0.195125, -0.155251, 0.088312, -0.092458, -0.072071, -0.001912, 0.664273, -0.570484, -0.554281, -0.255438, 0.498836, -0.59703, -0.04539, -0.220913, 0.079661, 0.10655, 0.10522, 0.117375, 0.138712, 0.144246, 0.449337, 0.159937, 0.11925, 0.120806, 0.112778]"
Fc1c2n(C)c(CCC)nc2c2n(CC)cc(C(=O)NC)c(=O)c2c1,"[-0.144083, 0.224035, -0.028397, -0.010347, -0.224402, 0.307813, -0.223716, -0.063357, -0.327679, -0.468656, 0.082814, 0.078267, 0.012378, 0.022252, -0.361826, 0.052994, -0.27419, 0.531864, -0.607825, -0.358321, -0.15976, 0.388269, -0.527544, -0.089404, -0.24436, 0.120943, 0.119806, 0.126508, 0.118631, 0.102986, 0.06711, 0.075752, 0.103729, 0.101674, 0.104123, 0.082151, 0.085205, 0.130404, 0.118601, 0.119423, 0.11054, 0.288472, 0.091301, 0.10894, 0.090515, 0.146364]"
O=c1c(C(F)(F)F)cccn1Cc1cncs1,"[-0.550902, 0.483074, -0.307888, 0.794722, -0.259745, -0.24696, -0.261254, 0.020177, -0.208459, 0.072123, -0.077401, -0.052971, -0.033573, -0.034014, -0.314568, 0.014628, 0.073839, 0.131499, 0.134021, 0.114071, 0.116977, 0.123997, 0.126572, 0.142039]"
CCCC(C)(NC(=O)C1CC1(Cl)Cl)C(=O)OC,"[-0.328723, -0.066898, -0.200982, 0.199494, -0.407006, -0.470838, 0.581383, -0.573134, -0.208211, -0.27904, 0.242661, -0.109118, -0.128222, 0.54257, -0.504806, -0.221442, -0.128595, 0.096442, 0.098655, 0.095266, 0.062195, 0.069253, 0.078532, 0.088376, 0.130083, 0.134452, 0.119082, 0.304801, 0.136246, 0.160328, 0.156611, 0.107518, 0.107716, 0.115352]"
O=P(O)(O)C(C[S+]1CCCC1)P(=O)(O)O,"[-0.797582, 1.375492, -0.665633, -0.668146, -0.519259, -0.179344, 0.503385, -0.207063, -0.123512, -0.121916, -0.197997, 1.397009, -0.795866, -0.674108, -0.683822, 0.46653, 0.467964, 0.180306, 0.149077, 0.151323, 0.145852, 0.154917, 0.111459, 0.09604, 0.114147, 0.095038, 0.143971, 0.148672, 0.470335, 0.462732]"
Cc1cccc2nc(C(C)C)c(CN3CCNCC3)n12,"[-0.401826, 0.245359, -0.246588, -0.068814, -0.213601, 0.28497, -0.506239, 0.116725, 0.085893, -0.35185, -0.351525, -0.01359, -0.07527, -0.177141, -0.059281, -0.001014, -0.436628, -0.013203, -0.059267, -0.043951, 0.119056, 0.131676, 0.129289, 0.124202, 0.108308, 0.1379, 0.046181, 0.103182, 0.109647, 0.101381, 0.110006, 0.098939, 0.10269, 0.075137, 0.066446, 0.061741, 0.048788, 0.069291, 0.064942, 0.237539, 0.068668, 0.059089, 0.042292, 0.07045]"
Cc1nocc1C(=O)N1CCC2(CC1)CC(N(C)C)CO2,"[-0.383013, 0.26119, -0.287071, -0.03572, 0.045371, -0.209376, 0.491161, -0.549696, -0.176527, -0.003751, -0.23945, 0.313448, -0.243646, -0.016062, -0.28089, 0.092962, -0.172636, -0.227256, -0.225418, 0.018766, -0.342252, 0.139265, 0.14296, 0.139565, 0.140893, 0.071727, 0.080924, 0.107673, 0.090669, 0.101154, 0.100356, 0.062436, 0.075111, 0.096188, 0.09697, 0.051704, 0.095622, 0.075309, 0.101581, 0.097458, 0.075178, 0.105884, 0.049629, 0.071607]"
C=Cc1cccc(-c2cc3c(cc2C(=O)O)OCO3)c1N(C)CC,"[-0.326276, -0.039085, 0.018861, -0.135396, -0.109347, -0.138186, -0.009724, 0.067492, -0.238968, 0.171251, 0.154536, -0.209649, -0.11807, 0.657444, -0.541773, -0.547514, -0.251808, 0.228125, -0.248904, 0.093296, -0.158589, -0.219001, 0.020765, -0.355913, 0.131401, 0.134314, 0.090228, 0.099218, 0.10309, 0.106452, 0.15039, 0.143256, 0.417719, 0.072357, 0.075161, 0.077479, 0.102983, 0.090059, 0.060409, 0.060493, 0.099804, 0.112882, 0.108739]"
NCc1n[nH]c(=O)n1-c1cccc(Cl)c1Cl,"[-0.666589, -0.006721, 0.242561, -0.332823, -0.288296, 0.60026, -0.608947, -0.253589, 0.14599, -0.148184, -0.059606, -0.13526, 0.104452, -0.100543, 0.005414, -0.054701, 0.293292, 0.292813, 0.088096, 0.105673, 0.36335, 0.142829, 0.127629, 0.142901]"
Fc1c2nc(N)nc(N)c2c(F)c(C#N)c1Nc1ccccc1,"[-0.12195, 0.070091, 0.20044, -0.55433, 0.624124, -0.671722, -0.596968, 0.51093, -0.633573, -0.271946, 0.283829, -0.122303, -0.186524, 0.292767, -0.443884, 0.139822, -0.373474, 0.225175, -0.182457, -0.072485, -0.11837, -0.077257, -0.188991, 0.359195, 0.352306, 0.349127, 0.340452, 0.314163, 0.116018, 0.107071, 0.104338, 0.105732, 0.120652]"
N#CC1CCC(C#N)(c2ccccc2)c2ccccc21,"[-0.459851, 0.29851, -0.028609, -0.152409, -0.169836, 0.05439, 0.273667, -0.442028, 0.049326, -0.138225, -0.083523, -0.104198, -0.084858, -0.141617, 0.005795, -0.122102, -0.08916, -0.080137, -0.140703, 0.037286, 0.115102, 0.10647, 0.099516, 0.101368, 0.111507, 0.10516, 0.105207, 0.106957, 0.108323, 0.109331, 0.112226, 0.112517, 0.111205, 0.113395]"
O=C(N1N=C(c2ccccc2)CC1c1ccc(OC)cc1)N,"[-0.609287, 0.678913, -0.117734, -0.279031, 0.186417, 0.022452, -0.119694, -0.096547, -0.094462, -0.097367, -0.13225, -0.251148, 0.090441, 0.015566, -0.1142, -0.243304, 0.258242, -0.219464, -0.128799, -0.214702, -0.113023, -0.72736, 0.105324, 0.108673, 0.103127, 0.107377, 0.109577, 0.118832, 0.113623, 0.073375, 0.111499, 0.119588, 0.095295, 0.107784, 0.094284, 0.128241, 0.106658, 0.361241, 0.341844]"
CC(N)C1CN(C2CCN(C(=O)OC(C)(C)C)CC2)C1,"[-0.382391, 0.22727, -0.723387, -0.075504, -0.073153, -0.247991, 0.121864, -0.198644, -0.001937, -0.249367, 0.667891, -0.607363, -0.358191, 0.452538, -0.435199, -0.435251, -0.420563, -0.000847, -0.198466, -0.071666, 0.109621, 0.109486, 0.11119, 0.035288, 0.277923, 0.285677, 0.06629, 0.064908, 0.068019, 0.015411, 0.092562, 0.085468, 0.062294, 0.084219, 0.126929, 0.120694, 0.120464, 0.12733, 0.121431, 0.123731, 0.121255, 0.1182, 0.119455, 0.072228, 0.058507, 0.083271, 0.096466, 0.067847, 0.064194]"
O=P(O)(OCC1CCCO1)On1nnc2ccccc12,"[-0.768422, 1.468952, -0.664506, -0.461474, 0.029271, 0.177459, -0.196449, -0.149414, 0.072331, -0.348775, -0.354297, 0.217562, -0.103356, -0.272866, 0.110508, -0.135269, -0.099645, -0.075031, -0.153662, 0.046165, 0.472128, 0.093848, 0.083252, 0.062291, 0.090594, 0.07324, 0.087226, 0.0744, 0.057023, 0.047257, 0.13683, 0.119819, 0.123612, 0.139399]"
O=C1N(Cc2ccccc2)C(=O)[C@@H]2[C@H]1CC[C@@H]1C(=O)C[C@@H](O)[C@@H](O)[C@@H]21,"[-0.506155, 0.509233, -0.231155, -0.04228, 0.072399, -0.146688, -0.091763, -0.108426, -0.094818, -0.144951, 0.507625, -0.49178, -0.15376, -0.119594, -0.136102, -0.139116, -0.114754, 0.499957, -0.477555, -0.34069, 0.200572, -0.571675, 0.144105, -0.548536, -0.043449, 0.097798, 0.099552, 0.110403, 0.104308, 0.104849, 0.105656, 0.110022, 0.117729, 0.106664, 0.081225, 0.090924, 0.078272, 0.08016, 0.101787, 0.127641, 0.115637, 0.042995, 0.384054, 0.049074, 0.38408, 0.076525]"
CC(=CCN)c1ccc2c(c1)CCCS2(=O)=O,"[-0.358052, 0.089024, -0.22209, 0.091911, -0.695401, 0.091075, -0.143319, -0.066413, -0.160728, 0.114923, -0.199561, -0.179378, -0.106162, -0.2991, 1.111922, -0.619987, -0.616818, 0.117841, 0.116761, 0.119445, 0.094978, 0.062655, 0.064278, 0.280136, 0.281462, 0.119317, 0.117831, 0.113744, 0.098915, 0.098188, 0.089144, 0.096958, 0.142057, 0.154444]"
O=C(NN1CC=CCC1)Cc1c2c([nH]c1)cccc2,"[-0.589168, 0.570001, -0.365432, -0.072541, -0.045669, -0.151618, -0.113447, -0.144746, -0.055176, -0.269163, -0.018672, -0.04169, 0.164137, -0.300232, -0.051634, -0.200738, -0.114078, -0.136542, -0.133157, 0.278925, 0.077386, 0.090708, 0.105202, 0.096716, 0.080798, 0.095377, 0.076555, 0.077226, 0.113839, 0.1201, 0.323309, 0.116997, 0.115935, 0.09931, 0.097736, 0.103449]"
COC(=O)C(C)Sc1nc2c(c(=O)n1-c1ccccc1)SCC2,"[-0.124485, -0.249204, 0.590179, -0.517435, -0.066625, -0.347621, -0.079708, 0.308148, -0.441589, 0.265763, -0.215241, 0.501642, -0.53196, -0.194191, 0.175655, -0.150848, -0.080109, -0.087003, -0.080333, -0.15471, -0.065008, -0.118003, -0.169194, 0.105943, 0.107764, 0.113813, 0.10886, 0.126779, 0.123107, 0.126989, 0.130313, 0.11155, 0.107924, 0.111737, 0.128318, 0.102609, 0.105589, 0.109909, 0.110672]"
Cc1cc(Cl)cn2c(C(C)CN)c(C(C)C)nc12,"[-0.355727, 0.099627, -0.232572, 0.102832, -0.122691, -0.097551, 0.026057, -0.027696, 0.017, -0.356919, 0.041077, -0.69198, 0.110308, 0.087348, -0.352786, -0.354338, -0.47612, 0.202704, 0.126524, 0.125201, 0.126085, 0.133511, 0.118446, 0.070891, 0.104672, 0.112717, 0.111838, 0.065693, 0.035442, 0.284374, 0.283303, 0.05392, 0.106127, 0.103313, 0.103959, 0.104746, 0.109523, 0.101141]"
Cc1nn(C)c(N(CC(F)(F)F)C(C)C)c1N,"[-0.365417, 0.131899, -0.407213, 0.145199, -0.23846, 0.063311, -0.206746, -0.24441, 0.757863, -0.264014, -0.243237, -0.25332, 0.219705, -0.391145, -0.400471, 0.026663, -0.622965, 0.131389, 0.118206, 0.116089, 0.110211, 0.122671, 0.1157, 0.126802, 0.123006, 0.044747, 0.119236, 0.114921, 0.113145, 0.112574, 0.123481, 0.111237, 0.286559, 0.302784]"
CC1CCCCN1CCc1ncc(CC#N)s1,"[-0.398676, 0.164946, -0.178384, -0.11371, -0.1497, -0.022314, -0.24428, -0.014813, -0.225307, 0.226504, -0.387619, -0.029491, -1.3e-05, -0.189173, 0.358416, -0.509773, 0.001143, 0.111774, 0.105353, 0.115018, 0.029497, 0.081203, 0.077681, 0.06671, 0.061928, 0.069991, 0.067125, 0.069511, 0.038792, 0.05764, 0.071621, 0.111192, 0.116505, 0.131352, 0.162595, 0.166757]"
CCC(C#N)S(=O)(=O)NC(CC(C)C)c1ccccn1,"[-0.324148, -0.087366, -0.176239, 0.31292, -0.417798, 1.158406, -0.549532, -0.575794, -0.570043, 0.110102, -0.231583, 0.133131, -0.361056, -0.362561, 0.201107, -0.177461, -0.0283, -0.154783, 0.098855, -0.361082, 0.111571, 0.11145, 0.119651, 0.097916, 0.087189, 0.159314, 0.328025, 0.070694, 0.094221, 0.082378, 0.039451, 0.101788, 0.100326, 0.105627, 0.099719, 0.10922, 0.106821, 0.120782, 0.110353, 0.120537, 0.086192]"
CNC(C)C(=O)c1cc(Cl)cc(Cl)c1OC,"[-0.180616, -0.37779, 0.082086, -0.38449, 0.43668, -0.452262, -0.073356, -0.177519, 0.165933, -0.122731, -0.208596, 0.071913, -0.087928, 0.154466, -0.233563, -0.129644, 0.075472, 0.09588, 0.099428, 0.256841, 0.054589, 0.123142, 0.118317, 0.127036, 0.1249, 0.148027, 0.096043, 0.110864, 0.086878]"
C=C(C)C[C@H](N[C@H](C)c1ccco1)c1ccccc1,"[-0.4403, 0.227368, -0.378317, -0.228342, 0.129415, -0.466252, 0.14774, -0.390402, 0.172025, -0.254117, -0.202346, -0.004166, -0.156014, 0.0538, -0.127939, -0.099714, -0.110797, -0.093115, -0.143612, 0.133655, 0.131629, 0.113843, 0.109228, 0.117198, 0.092754, 0.08445, 0.029199, 0.238967, 0.061986, 0.116936, 0.117143, 0.113659, 0.146954, 0.139275, 0.115758, 0.098532, 0.10343, 0.101171, 0.099589, 0.099732]"
s1c(=NC#N)n(-c2cc(C(F)(F)F)ccc2)cc1C,"[0.017623, 0.301539, -0.415357, 0.438225, -0.570871, -0.073175, 0.194861, -0.167257, -0.10892, 0.757525, -0.243888, -0.253224, -0.251756, -0.092271, -0.057089, -0.143989, -0.117967, 0.066869, -0.353517, 0.132157, 0.124782, 0.120398, 0.136885, 0.150535, 0.14235, 0.132897, 0.13263]"
CCC(C)N1CCN(c2ncnc3[nH]nc(Br)c23)CC1,"[-0.320061, -0.12803, 0.160741, -0.397173, -0.263992, -0.054373, -0.044658, -0.192298, 0.378498, -0.459863, 0.280539, -0.464743, 0.340998, -0.160661, -0.269718, 0.156297, -0.046454, -0.233915, -0.035579, -0.035104, 0.098581, 0.09708, 0.099328, 0.070068, 0.069381, 0.039801, 0.106557, 0.113723, 0.109626, 0.083424, 0.061536, 0.069239, 0.088933, 0.087583, 0.330018, 0.073518, 0.061262, 0.054699, 0.075194]"
S(=O)(=O)(OC1=NN(S(=O)(=O)C)C(C)(C)C1)C,"[1.318583, -0.556218, -0.561601, -0.378911, 0.424801, -0.353329, -0.250681, 1.215951, -0.571008, -0.595108, -0.530154, 0.34217, -0.41944, -0.422871, -0.305188, -0.544839, 0.185589, 0.19966, 0.179011, 0.12643, 0.124664, 0.115006, 0.133318, 0.119485, 0.124673, 0.134299, 0.134149, 0.201725, 0.201863, 0.207969]"
CCC(C)c1ccccc1OCc1nc(N)nc(C)c1C(=O)O,"[-0.319961, -0.106319, 0.044266, -0.361901, -0.014187, -0.131346, -0.140331, -0.088018, -0.235953, 0.204834, -0.23278, -0.009445, 0.311891, -0.481895, 0.613244, -0.655753, -0.537006, 0.398618, -0.403139, -0.333359, 0.656123, -0.57607, -0.533466, 0.094401, 0.098787, 0.094221, 0.065129, 0.062893, 0.060255, 0.100697, 0.104203, 0.101366, 0.101444, 0.10063, 0.103639, 0.118546, 0.095163, 0.093479, 0.363332, 0.354358, 0.123322, 0.135648, 0.138049, 0.42239]"
S1S[C@]2(C)N(C)C(=O)[C@@]13N(c1c(cccc1)C3(C)C)C2=O,"[-0.092972, -0.126193, 0.160676, -0.392724, -0.162568, -0.20176, 0.434181, -0.48478, 0.05464, -0.203308, 0.163051, -0.037863, -0.116106, -0.114657, -0.089466, -0.170193, 0.184823, -0.378914, -0.383612, 0.4379, -0.474657, 0.150327, 0.150003, 0.140744, 0.111096, 0.114619, 0.129057, 0.112355, 0.106091, 0.109919, 0.1266, 0.127676, 0.117567, 0.129224, 0.128331, 0.119231, 0.121661]"
COC(=O)C(NCc1cccc(C)c1C)=C(O)OC,"[-0.119908, -0.255415, 0.566951, -0.549354, -0.210081, -0.399192, -0.031265, 0.012695, -0.161492, -0.100548, -0.17104, 0.100144, -0.366111, 0.058223, -0.363332, 0.432171, -0.495192, -0.208033, -0.145213, 0.09668, 0.097348, 0.103275, 0.242839, 0.069192, 0.071342, 0.097357, 0.095171, 0.098413, 0.111484, 0.11484, 0.11647, 0.113914, 0.119833, 0.117178, 0.404748, 0.098939, 0.126456, 0.110513]"
O1c2c(ccc(Nc3[nH]nc4c3Cc3c-4cccc3)c2)OC1,"[-0.255549, 0.178294, 0.120829, -0.178593, -0.240203, 0.236807, -0.418683, 0.243442, -0.195366, -0.315508, 0.10245, -0.146365, -0.167035, 0.078423, 0.001354, -0.127678, -0.10939, -0.105417, -0.160911, -0.319638, -0.263362, 0.228558, 0.13694, 0.117927, 0.310465, 0.303917, 0.107505, 0.10933, 0.113838, 0.105421, 0.102756, 0.114404, 0.149067, 0.068632, 0.073341]"
S(=O)(=O)(N(C)C)c1cc(NC(=S)N(CCO)CC)c(C)cc1,"[1.105974, -0.569606, -0.564267, -0.244381, -0.209452, -0.207502, -0.102534, -0.162424, 0.170733, -0.393157, 0.378921, -0.568467, -0.134641, -0.069081, 0.107322, -0.551406, 0.022899, -0.359599, 0.115984, -0.367281, -0.138935, -0.074859, 0.092872, 0.110491, 0.113424, 0.094524, 0.115079, 0.104456, 0.139459, 0.294624, 0.082097, 0.085094, 0.061238, 0.047053, 0.356277, 0.073776, 0.087726, 0.117389, 0.119433, 0.110817, 0.125275, 0.125976, 0.118088, 0.122853, 0.117738]"
Cc1cc(C)c(S(N)(=O)=O)c(Br)c1,"[-0.37714, 0.211464, -0.227172, 0.202534, -0.384974, -0.235638, 1.248824, -0.805197, -0.579533, -0.591928, 0.127329, -0.101333, -0.21592, 0.129356, 0.12749, 0.123426, 0.121751, 0.135304, 0.130769, 0.119367, 0.355765, 0.351811, 0.133643]"
Cc1ccc(NC(O)=Cn2ccc3c(C)nn(C)c3c2=O)cc1Cl,"[-0.368993, 0.07029, -0.116926, -0.22794, 0.253391, -0.452292, 0.393765, -0.494726, -0.260792, -0.028059, -0.002041, -0.211537, -0.056151, 0.196042, -0.376125, -0.370467, 0.212939, -0.253223, -0.079389, 0.438765, -0.564715, -0.274043, 0.113602, -0.126512, 0.117087, 0.116662, 0.124281, 0.114125, 0.116361, 0.312411, 0.410776, 0.136933, 0.111574, 0.127418, 0.125371, 0.125256, 0.13255, 0.124134, 0.115691, 0.133678, 0.140828]"
COc1ccc(C(O)C(C)c2nc3ccccc3n2C)cc1,"[-0.127017, -0.219481, 0.260618, -0.240424, -0.109502, -0.006358, 0.18961, -0.55771, -0.07445, -0.347127, 0.288968, -0.522131, 0.152529, -0.161683, -0.124007, -0.110629, -0.185734, 0.072461, -0.038817, -0.20979, -0.117481, -0.205294, 0.094414, 0.109397, 0.094556, 0.118892, 0.108634, 0.048628, 0.372241, 0.090187, 0.104826, 0.120418, 0.114529, 0.119698, 0.10069, 0.102999, 0.111107, 0.114639, 0.124294, 0.109723, 0.106041, 0.127535]"
CCOC(=O)OC(C)OC(=O)C1CCC(CN)CC1,"[-0.37632, 0.13199, -0.325773, 0.768303, -0.579823, -0.370396, 0.427744, -0.427091, -0.340341, 0.601875, -0.519188, -0.111582, -0.139873, -0.146672, 0.005783, 0.036444, -0.68694, -0.151885, -0.133459, 0.122075, 0.118014, 0.119045, 0.073188, 0.068623, 0.049458, 0.142008, 0.134818, 0.138708, 0.098262, 0.0773, 0.07892, 0.074384, 0.068607, 0.049061, 0.050469, 0.03001, 0.278332, 0.268931, 0.071029, 0.074619, 0.070865, 0.080479]"
COc1cc2c(Cl)c(C(=O)O)sc2c(OC)c1OC,"[-0.12955, -0.184543, 0.182609, -0.249442, 0.022073, 0.109592, -0.04336, -0.205673, 0.66576, -0.553116, -0.536738, 0.076859, -0.096347, 0.13149, -0.209299, -0.13673, 0.043049, -0.201307, -0.142644, 0.094376, 0.095925, 0.100748, 0.132075, 0.425276, 0.109755, 0.098369, 0.095225, 0.09994, 0.10988, 0.095751]"
Cc1cc(Br)oc1C(=O)N(C)C1(C#N)CCC1,"[-0.356459, 0.137219, -0.301852, 0.216691, -0.055224, -0.158279, -9.4e-05, 0.437594, -0.521968, -0.178354, -0.217189, 0.209453, 0.251388, -0.446835, -0.199024, -0.124888, -0.198046, 0.125614, 0.132736, 0.131303, 0.173345, 0.103447, 0.112928, 0.117184, 0.113475, 0.102639, 0.084578, 0.083677, 0.107978, 0.116966]"
CCCn1c(C)nnc1SC(C)c1cc(C)c(C(=O)OC)o1,"[-0.323585, -0.100131, -0.018683, -0.102258, 0.322984, -0.415567, -0.33116, -0.295797, 0.18334, -0.122582, 0.016061, -0.356052, 0.223624, -0.30374, 0.132765, -0.356331, -0.03319, 0.536575, -0.531099, -0.24113, -0.127743, -0.167311, 0.102343, 0.106771, 0.105302, 0.071151, 0.077352, 0.086554, 0.087376, 0.139397, 0.156611, 0.137294, 0.112461, 0.114957, 0.12578, 0.124786, 0.160007, 0.128034, 0.125805, 0.128012, 0.104404, 0.103425, 0.113191]"
NCc1cc(Br)nc(C(F)(F)F)c1,"[-0.667776, 0.02638, 0.16718, -0.207611, 0.27331, -0.115883, -0.341317, 0.068613, 0.734742, -0.24942, -0.232991, -0.24904, -0.19876, 0.288788, 0.28985, 0.090776, 0.056912, 0.132484, 0.133763]"
Cc1nc(Cl)c(C(=O)NC(C)(C)C)c(C)c1Cl,"[-0.405495, 0.289056, -0.401193, 0.271301, -0.109542, -0.202341, 0.549051, -0.530015, -0.470053, 0.413744, -0.414584, -0.422381, -0.4169, 0.162593, -0.383591, -0.027671, -0.080602, 0.139966, 0.134978, 0.132961, 0.293836, 0.116501, 0.127619, 0.117882, 0.119329, 0.111628, 0.123002, 0.117501, 0.112698, 0.12175, 0.134515, 0.138081, 0.136376]"
O=C1Nc2ccccc2C12Nc1ccc3ccccc3c1N2,"[-0.510224, 0.483716, -0.417049, 0.204564, -0.206368, -0.071759, -0.136043, -0.08673, -0.111965, 0.25164, -0.436371, 0.140431, -0.178509, -0.165216, 0.057255, -0.138055, -0.118666, -0.098529, -0.139582, -0.006503, 0.08726, -0.432608, 0.342351, 0.124098, 0.107038, 0.107171, 0.116016, 0.288951, 0.124614, 0.106432, 0.109022, 0.103406, 0.103545, 0.105821, 0.290849]"
CCc1cn(CC(NC2CCC2)C(=O)O)c(=O)[nH]c1=O,"[-0.320254, -0.088228, -0.130568, 0.018664, -0.130555, -0.077096, -0.0049, -0.468874, 0.170152, -0.198075, -0.120642, -0.18666, 0.653813, -0.544466, -0.540169, 0.632041, -0.58143, -0.476921, 0.539761, -0.546741, 0.106753, 0.090589, 0.104424, 0.087571, 0.07777, 0.113156, 0.100986, 0.108539, 0.08764, 0.261154, 0.011552, 0.092698, 0.071634, 0.075193, 0.074195, 0.078712, 0.09151, 0.423671, 0.343398]"
O=C(O)c1cc(O)c(O)c(CCP(=O)(O)O)c1,"[-0.56671, 0.65797, -0.554903, -0.081084, -0.253391, 0.219584, -0.49485, 0.155281, -0.441151, 0.017374, -0.096011, -0.440287, 1.385146, -0.852087, -0.697871, -0.708063, -0.174405, 0.432632, 0.147982, 0.430843, 0.429938, 0.110587, 0.092877, 0.162053, 0.148912, 0.452452, 0.39069, 0.126491]"
O=C1C2=C(Oc3c(cc(OC)cc3)C2n2nnc3c2cccc3)CCC1,"[-0.491962, 0.469696, -0.28066, 0.301676, -0.195921, 0.180628, -0.039291, -0.22931, 0.256968, -0.213071, -0.134986, -0.217049, -0.160979, 0.093081, 0.034132, -0.099871, -0.273541, 0.104696, 0.073027, -0.152891, -0.085816, -0.112022, -0.139558, -0.218583, -0.096146, -0.258694, 0.141234, 0.097862, 0.096016, 0.110858, 0.125731, 0.140218, 0.094837, 0.123158, 0.110499, 0.107704, 0.125513, 0.114171, 0.114571, 0.082027, 0.077951, 0.108822, 0.115275]"
Cc1c(O)[nH]c2c(COc3ccccc3)cnn2c1=O,"[-0.324306, -0.257167, 0.43977, -0.475326, -0.370372, 0.228981, -0.159262, 0.080419, -0.247728, 0.260456, -0.224923, -0.071347, -0.142926, -0.062641, -0.247146, -0.028826, -0.301886, -0.016704, 0.474237, -0.50773, 0.13977, 0.110605, 0.111165, 0.41453, 0.327465, 0.070998, 0.081327, 0.1277, 0.106607, 0.104523, 0.107255, 0.120814, 0.131671]"
Cc1sc(-n2cccc2)c(C(=O)N(C)C)c1-c1ccccc1,"[-0.357151, 0.057593, -0.004522, 0.066565, 0.023656, -0.099292, -0.193933, -0.200664, -0.073199, -0.166761, 0.485801, -0.556589, -0.083119, -0.213443, -0.216175, -0.048963, 0.082301, -0.127638, -0.090462, -0.101046, -0.097816, -0.139916, 0.132832, 0.129836, 0.124071, 0.116215, 0.128888, 0.12949, 0.123279, 0.106151, 0.11846, 0.100345, 0.108048, 0.114248, 0.090296, 0.112911, 0.105126, 0.102923, 0.103258, 0.108395]"
Cc1cc(C)c2c(C(C)N)c3c(nc2c1)CCN(C)C3,"[-0.370502, 0.173748, -0.22979, 0.128551, -0.369639, -0.090992, 0.014039, 0.218203, -0.375243, -0.682863, -0.043559, 0.242645, -0.43392, 0.212128, -0.25431, -0.216772, -0.025899, -0.17738, -0.224536, -0.058633, 0.116287, 0.119597, 0.117002, 0.110089, 0.111118, 0.11876, 0.116081, 0.023561, 0.113857, 0.108913, 0.113083, 0.285444, 0.279978, 0.119102, 0.098691, 0.100092, 0.045715, 0.07401, 0.101276, 0.097414, 0.074176, 0.070212, 0.050264]"
O=C1N([C@@H]2c3c(ccc(C#N)c3)OC(C)(C)[C@H]2O)CC[N+](C)(C)C1,"[-0.487901, 0.490294, -0.226573, 0.058904, -0.076837, 0.251445, -0.190791, -0.079769, 0.021455, 0.274507, -0.448858, -0.121141, -0.261713, 0.310424, -0.438158, -0.420828, 0.116103, -0.533105, -0.048598, -0.086676, 0.242026, -0.277024, -0.275422, -0.206003, 0.116331, 0.148482, 0.133276, 0.120323, 0.14356, 0.115513, 0.137314, 0.129244, 0.142189, 0.128651, 0.049785, 0.374264, 0.104857, 0.086712, 0.118324, 0.133134, 0.157982, 0.156048, 0.146982, 0.153209, 0.154401, 0.153108, 0.152495, 0.158059]"
CN(CC(F)F)C(=O)C12CCC(=O)N1c1cc(Cl)ccc1S2,"[-0.230851, -0.121019, -0.164865, 0.437703, -0.233886, -0.221137, 0.415071, -0.507595, 0.112233, -0.180587, -0.255606, 0.562651, -0.516283, -0.219475, 0.188317, -0.228289, 0.163163, -0.134075, -0.172991, -0.103655, -0.019864, -0.091154, 0.117008, 0.105536, 0.119521, 0.117177, 0.131975, 0.033073, 0.104672, 0.108615, 0.138028, 0.132798, 0.151262, 0.13435, 0.128178]"
O=C1CCCc2oc(=O)c(NCc3ccc4ccccc4c3)cc21,"[-0.491036, 0.473956, -0.261471, -0.098338, -0.224341, 0.289704, -0.228475, 0.529604, -0.507956, 0.055106, -0.347867, -0.01346, 0.074809, -0.1415, -0.136141, 0.062393, -0.143802, -0.103007, -0.095766, -0.146297, 0.072911, -0.199215, -0.164626, -0.188699, 0.111381, 0.114851, 0.083165, 0.078397, 0.117403, 0.112344, 0.265642, 0.070525, 0.08044, 0.111422, 0.11357, 0.110526, 0.107049, 0.105656, 0.110254, 0.115991, 0.1249]"
CC(C)C1CC(CC#N)(Cc2ccccc2)CCO1,"[-0.356373, 0.043568, -0.359337, 0.185157, -0.263974, 0.178063, -0.23385, 0.339778, -0.484307, -0.232878, 0.107406, -0.147605, -0.096814, -0.110517, -0.093425, -0.154782, -0.239727, 0.077193, -0.317879, 0.098458, 0.106668, 0.108303, 0.045653, 0.104075, 0.10158, 0.101843, 0.045203, 0.090811, 0.091786, 0.127269, 0.134105, 0.086949, 0.093547, 0.106618, 0.105878, 0.105176, 0.103754, 0.106057, 0.095882, 0.088567, 0.071146, 0.040976]"
Clc1ccccc1C1=Nc2ncnn2C(c2ccco2)C1,"[-0.111174, 0.124863, -0.150583, -0.073767, -0.098968, -0.103876, -0.05031, 0.312415, -0.420192, 0.396732, -0.47039, 0.152826, -0.325335, 0.031735, 0.079811, 0.159149, -0.228489, -0.199911, 0.023665, -0.162452, -0.262814, 0.129248, 0.115954, 0.112158, 0.120163, 0.12347, 0.097741, 0.151017, 0.145255, 0.116571, 0.137685, 0.127801]"
CN(C1CCC1)S(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1,"[-0.205733, -0.309452, 0.139932, -0.196682, -0.126464, -0.199675, 1.114904, -0.568852, -0.567866, -0.154119, -0.14146, -0.137303, -0.03071, -0.190588, 0.477453, -0.556456, -0.087758, -0.136718, -0.113502, -0.114379, -0.142217, -0.032042, 0.096191, 0.10282, 0.122904, 0.063988, 0.08474, 0.084677, 0.073604, 0.070199, 0.087636, 0.084875, 0.112286, 0.09184, 0.083105, 0.092101, 0.085625, 0.064097, 0.08101, 0.07293, 0.072024, 0.078076, 0.058873, 0.064777, 0.066089, 0.062043, 0.079857, 0.070392, 0.080278, 0.092654]"
COC(=O)c1nc(Br)sc1Cl,"[-0.127361, -0.250642, 0.581984, -0.490283, 0.015357, -0.313203, 0.157389, -0.011117, 0.106938, 0.002783, -0.005464, 0.107236, 0.116584, 0.1098]"
CC(C)(C)OC(=O)N1CCC(c2ccc(N)cc2C#N)CC1,"[-0.440257, 0.45422, -0.422138, -0.442216, -0.350484, 0.667579, -0.589782, -0.253676, -0.015442, -0.176471, -0.001695, 0.022361, -0.122153, -0.199234, 0.301989, -0.686165, -0.24605, 0.008871, 0.279774, -0.440808, -0.184778, -0.010607, 0.120749, 0.126614, 0.125381, 0.122959, 0.119274, 0.12125, 0.127099, 0.123635, 0.121153, 0.086812, 0.062624, 0.076746, 0.091178, 0.063616, 0.113022, 0.122577, 0.336372, 0.337092, 0.136427, 0.082771, 0.080812, 0.070077, 0.078921]"
Cc1cc(Cl)c(C)c(C(O)CN2CCNCC2)c1O,"[-0.362661, 0.032407, -0.212899, 0.068597, -0.144334, 0.079775, -0.39119, -0.136014, 0.222102, -0.544403, -0.092633, -0.158866, -0.053591, -0.009038, -0.438493, -0.004122, -0.050292, 0.210677, -0.481788, 0.11607, 0.133938, 0.113226, 0.124625, 0.116418, 0.111741, 0.111069, 0.032098, 0.37175, 0.069528, 0.075558, 0.075961, 0.042642, 0.066584, 0.047862, 0.242977, 0.043033, 0.064981, 0.070373, 0.043636, 0.392696]"
CCC1=NC2(CCC3CN(S(=O)(=O)CC(C)C)CC23)C(=O)N1C,"[-0.314311, -0.157832, 0.358134, -0.515517, 0.135264, -0.173055, -0.154634, -0.004315, -0.047144, -0.318197, 1.147908, -0.587425, -0.580115, -0.351284, 0.156159, -0.36167, -0.372489, -0.040195, -0.061506, 0.444687, -0.504545, -0.160021, -0.202183, 0.1129, 0.102976, 0.111186, 0.097123, 0.109121, 0.09311, 0.09213, 0.078886, 0.077096, 0.063592, 0.093404, 0.071977, 0.138336, 0.142669, 0.05177, 0.111324, 0.107465, 0.105446, 0.108738, 0.106592, 0.106516, 0.094517, 0.076382, 0.073692, 0.107109, 0.107413, 0.122811]"
O=C1N(C)c2c(cccc2)[C@@]12C1=C(C(=O)[C@H](O)[C@H]2C)CCC1,"[-0.510102, 0.462897, -0.1083, -0.207867, 0.127625, -0.029399, -0.113135, -0.12659, -0.081285, -0.195929, -0.068133, 0.092483, -0.089957, 0.375934, -0.464211, 0.104273, -0.544148, 0.000171, -0.358097, -0.139957, -0.109087, -0.171341, 0.127472, 0.113437, 0.112589, 0.115988, 0.104938, 0.104984, 0.119363, 0.067615, 0.364415, 0.073554, 0.123876, 0.112662, 0.107604, 0.084619, 0.085193, 0.074508, 0.074387, 0.089769, 0.097182]"
O=C(O)C=C1CCCOc2c(Cl)cc(Cl)cc21,"[-0.568931, 0.706193, -0.567278, -0.369043, 0.1721, -0.180894, -0.1585, 0.063256, -0.240345, 0.159942, 0.067224, -0.1032, -0.205925, 0.149458, -0.133787, -0.184203, -0.039338, 0.435071, 0.153698, 0.102666, 0.105163, 0.093654, 0.09518, 0.069537, 0.085663, 0.152488, 0.140152]"
CS(=O)c1cccc(C(=O)c2ccccc2)c1O,"[-0.460602, 0.612617, -0.624393, -0.171464, -0.039088, -0.135285, -0.058299, -0.184019, 0.422595, -0.467484, -0.019088, -0.113945, -0.08975, -0.087657, -0.090989, -0.111862, 0.323425, -0.470477, 0.155943, 0.159561, 0.165773, 0.121795, 0.118299, 0.103519, 0.109818, 0.109807, 0.105911, 0.111227, 0.116557, 0.387552]"
CCC(CO)N(Cc1ccsc1)Cc1nn(C)cc1Cl,"[-0.326114, -0.12998, 0.059223, 0.061492, -0.56663, -0.212234, -0.061435, 0.073326, -0.156824, -0.186522, 0.063106, -0.257644, -0.075084, 0.100821, -0.396751, 0.23515, -0.257131, -0.163777, -0.031014, -0.078074, 0.102919, 0.104311, 0.100406, 0.077445, 0.080931, 0.058938, 0.052487, 0.073336, 0.325071, 0.084671, 0.069134, 0.127543, 0.156311, 0.162208, 0.094368, 0.083563, 0.138425, 0.120824, 0.130703, 0.162504]"
CCOC(=O)c1c(O)n(CC#N)c2ncncc2c1=O,"[-0.378215, 0.136784, -0.328575, 0.627557, -0.48998, -0.423263, 0.457762, -0.467364, -0.125635, -0.050948, 0.304471, -0.427125, 0.339416, -0.419336, 0.288236, -0.382343, 0.172704, -0.190517, 0.445732, -0.486925, 0.12366, 0.116455, 0.122329, 0.069833, 0.066303, 0.400783, 0.145116, 0.150969, 0.092308, 0.109808]"
CNC(=O)N1CCC2(CC1)CN(C(C)C)c1c(F)cccc12,"[-0.151337, -0.425509, 0.605727, -0.620248, -0.253694, -0.010391, -0.191577, 0.116669, -0.200409, -0.009454, -0.091169, -0.179652, 0.224582, -0.392422, -0.401153, 0.022344, 0.197283, -0.143286, -0.237251, -0.109843, -0.159078, -0.01566, 0.108133, 0.097184, 0.085851, 0.287295, 0.055436, 0.069719, 0.09627, 0.087077, 0.098759, 0.088507, 0.060678, 0.092123, 0.07506, 0.066131, 0.044498, 0.103923, 0.112475, 0.110337, 0.111619, 0.121531, 0.109038, 0.136122, 0.103646, 0.104117]"
NCC(c1cc2ccc(Br)cc2o1)C1CC1,"[-0.681895, 0.053874, -0.078536, 0.233082, -0.324542, 0.017224, -0.106001, -0.171493, 0.119064, -0.14829, -0.245141, 0.214182, -0.201636, -0.028887, -0.242872, -0.240637, 0.279694, 0.275703, 0.037032, 0.068324, 0.091894, 0.157616, 0.118396, 0.122404, 0.152396, 0.084288, 0.110418, 0.110638, 0.112286, 0.111414]"
CCc1nn(CCN)c2cc(Br)cc(C)c12,"[-0.316595, -0.124959, 0.1611, -0.356322, 0.09493, -0.069223, 0.046514, -0.688803, 0.117341, -0.246309, 0.139893, -0.145117, -0.251754, 0.179331, -0.371387, -0.151624, 0.102278, 0.105774, 0.097925, 0.083247, 0.090099, 0.088323, 0.096653, 0.068747, 0.043187, 0.286806, 0.28589, 0.137966, 0.124277, 0.125293, 0.122369, 0.124155]"
O=C1O[C@@H]2[C@H]3C(=C)C(=O)OC[C@@]3(C=C)CC[C@H]2C1=C,"[-0.509923, 0.570749, -0.307245, 0.148379, -0.101223, -0.033465, -0.271873, 0.57716, -0.522709, -0.280596, 0.00506, 0.081081, -0.083001, -0.32414, -0.174976, -0.138071, -0.066315, -0.031099, -0.270817, 0.062448, 0.099555, 0.152686, 0.151004, 0.094339, 0.071207, 0.103409, 0.135591, 0.137348, 0.081351, 0.091867, 0.0779, 0.085277, 0.08703, 0.149916, 0.152096]"
Cc1nc(N)nc(N)c1N1CCN(Cc2ccccc2)CC1,"[-0.389716, 0.304368, -0.58247, 0.608913, -0.69621, -0.607924, 0.431509, -0.646289, -0.143882, -0.174964, -0.05161, -0.056756, -0.201128, -0.076722, 0.085159, -0.139902, -0.096643, -0.111501, -0.09547, -0.155311, -0.044792, -0.050321, 0.128192, 0.13057, 0.122577, 0.346784, 0.338747, 0.324092, 0.343052, 0.077839, 0.053157, 0.080693, 0.053753, 0.081298, 0.052634, 0.103082, 0.102483, 0.10014, 0.09915, 0.103087, 0.065063, 0.054032, 0.075473, 0.055764]"
Cc1cc2n(n1)C(C(F)F)CC(c1cn(C)nc1C)N2,"[-0.380899, 0.271321, -0.446445, 0.285379, 0.008439, -0.416919, 0.002889, 0.416096, -0.218262, -0.230587, -0.22811, 0.172822, -0.136452, -0.146427, 0.218757, -0.247239, -0.405553, 0.190294, -0.379208, -0.439086, 0.127413, 0.123467, 0.123306, 0.15844, 0.09022, 0.046417, 0.103795, 0.113863, 0.047711, 0.136997, 0.115513, 0.133136, 0.116449, 0.124834, 0.122886, 0.132304, 0.29244]"
COC(=O)C1(CC(C)C)C=C2C(=C(c3ccccc3)C(=O)C2C)CN1,"[-0.126549, -0.233591, 0.543997, -0.506397, 0.13939, -0.212811, 0.125404, -0.36398, -0.364394, -0.194373, 0.017921, 0.052584, -0.134566, 0.090066, -0.133852, -0.092728, -0.102233, -0.097761, -0.143882, 0.410844, -0.472776, -0.071868, -0.334763, -0.014904, -0.459241, 0.108333, 0.112974, 0.104804, 0.090333, 0.089834, 0.043574, 0.106012, 0.10322, 0.10249, 0.104612, 0.104525, 0.09831, 0.113343, 0.109212, 0.105588, 0.104252, 0.10533, 0.107003, 0.100009, 0.111321, 0.109419, 0.112247, 0.091194, 0.090115, 0.252408]"
CNC(=O)C1CCN(C(C)C(=O)NCc2ccccc2Cl)CC1,"[-0.170544, -0.387303, 0.535192, -0.581128, -0.082461, -0.163906, -0.02556, -0.22125, 0.037203, -0.373417, 0.513554, -0.572348, -0.414367, -0.007842, 0.025126, -0.123438, -0.099494, -0.082075, -0.161608, 0.098875, -0.115699, -0.032886, -0.154812, 0.093386, 0.088574, 0.113738, 0.297453, 0.076442, 0.078647, 0.081282, 0.057996, 0.069602, 0.081631, 0.113545, 0.118533, 0.118642, 0.247174, 0.100833, 0.074144, 0.115293, 0.107985, 0.111978, 0.125616, 0.059826, 0.065579, 0.078855, 0.083437]"
NC(=O)c1c(Sc2cccc(C(F)(F)F)c2)nc2sccn12,"[-0.686111, 0.604738, -0.575733, -0.123629, 0.126767, -0.054046, 0.0805, -0.108346, -0.075255, -0.085418, -0.121316, 0.753842, -0.250953, -0.25761, -0.244762, -0.107105, -0.424496, 0.219083, 0.094923, -0.228215, -0.017806, -0.004582, 0.353933, 0.336113, 0.119502, 0.116859, 0.120433, 0.12468, 0.176487, 0.137525]"
O=C(N(N=C1c2c(cccc2)NC1=O)c1ccccc1)C,"[-0.512345, 0.554574, -0.074336, -0.1998, 0.078411, -0.077013, 0.216398, -0.2142, -0.05401, -0.146407, -0.053053, -0.424093, 0.513146, -0.517021, 0.142198, -0.158981, -0.080261, -0.100218, -0.082652, -0.169091, -0.478098, 0.130257, 0.107582, 0.108215, 0.102977, 0.34099, 0.130969, 0.111313, 0.107692, 0.109577, 0.122554, 0.157691, 0.156271, 0.150767]"
C=CC[C@@H]1CO[C@@](CC)(CC(=O)O)c2[nH]c3c(CC)cccc3c21,"[-0.340547, -0.01572, -0.146997, -0.013593, 0.030051, -0.30478, 0.27101, -0.172149, -0.320098, -0.370822, 0.722079, -0.570808, -0.556266, 0.059358, -0.316111, 0.103124, 0.019101, -0.10448, -0.319345, -0.178371, -0.12874, -0.142527, -0.025528, -0.106759, 0.133417, 0.129604, 0.08355, 0.092536, 0.083405, 0.063595, 0.051531, 0.074744, 0.098199, 0.079561, 0.103843, 0.096069, 0.106443, 0.131706, 0.136888, 0.418886, 0.29978, 0.08186, 0.071306, 0.104095, 0.098953, 0.097192, 0.102031, 0.097265, 0.092459]"
CCN(CC(C)C)C(C(C)C)C(N)c1ccccc1,"[-0.369764, 0.027999, -0.206862, -0.065559, 0.108097, -0.364636, -0.366086, 0.032719, 0.080285, -0.362518, -0.361055, 0.112755, -0.706826, 0.048851, -0.129475, -0.101812, -0.114407, -0.100712, -0.143239, 0.11388, 0.104604, 0.101961, 0.06336, 0.041949, 0.059054, 0.064392, 0.041758, 0.102249, 0.099354, 0.100785, 0.100137, 0.099997, 0.102666, 0.05066, 0.044496, 0.100392, 0.101783, 0.103537, 0.106084, 0.09419, 0.101451, 0.041772, 0.26151, 0.281156, 0.09321, 0.102256, 0.100279, 0.100322, 0.103002]"
CC(=O)C1CC(c2ccccc2)N(C(=O)OC(C)(C)C)C1,"[-0.472333, 0.542459, -0.487859, -0.103939, -0.188924, 0.103066, 0.055222, -0.141716, -0.094115, -0.113919, -0.09288, -0.152534, -0.242909, 0.67066, -0.601774, -0.352339, 0.451197, -0.435408, -0.421001, -0.441596, -0.03104, 0.141925, 0.147426, 0.148651, 0.089225, 0.093355, 0.095207, 0.064984, 0.102882, 0.102414, 0.102293, 0.102444, 0.108723, 0.126661, 0.121407, 0.121162, 0.119887, 0.12191, 0.119012, 0.126179, 0.122959, 0.129185, 0.070989, 0.072803]"
NC(=O)c1sc2nncc(-c3cccs3)c2c1N,"[-0.706157, 0.609681, -0.578084, -0.286674, 0.036325, 0.125181, -0.198083, -0.155655, -0.019735, 0.074597, -0.027703, -0.161504, -0.111081, -0.186553, 0.086948, -0.072986, 0.288134, -0.604234, 0.345854, 0.350968, 0.114511, 0.140763, 0.132205, 0.156197, 0.33468, 0.312407]"
O=C1N(CC2=CC(C)(C)N(O)C2(C)C)C(=O)c2c1cccc2,"[-0.476727, 0.493424, -0.241924, -0.019377, 0.004236, -0.239042, 0.29088, -0.412554, -0.395802, -0.103547, -0.426251, 0.244795, -0.392389, -0.414059, 0.490403, -0.471486, -0.071035, -0.073606, -0.071518, -0.075341, -0.077621, -0.076006, 0.096231, 0.094275, 0.124681, 0.110835, 0.111111, 0.113818, 0.115844, 0.109051, 0.116593, 0.358004, 0.119342, 0.113255, 0.114997, 0.11339, 0.1152, 0.115159, 0.121207, 0.112189, 0.115061, 0.124304]"
COc1cc(C)c(Cl)c(C)c1C(C)(C)N1CCNCC1,"[-0.136064, -0.168792, 0.21995, -0.315668, 0.126819, -0.364826, -0.009941, -0.129525, 0.099468, -0.372642, -0.137737, 0.292373, -0.419546, -0.404956, -0.23315, -0.047374, -0.015976, -0.445978, 0.011268, -0.041802, 0.095006, 0.096457, 0.107743, 0.120678, 0.116959, 0.122304, 0.117722, 0.110801, 0.108367, 0.115736, 0.115501, 0.110203, 0.097942, 0.114176, 0.118729, 0.123526, 0.068076, 0.048793, 0.056598, 0.072817, 0.238277, 0.050893, 0.052943, 0.045957, 0.067894]"
CC=CC=Cc1nnc([C@@H](N)c2cccc(F)c2O)o1,"[-0.333849, -0.013942, -0.166793, 0.003804, -0.23057, 0.375688, -0.338056, -0.32769, 0.322564, 0.102564, -0.695813, -0.043035, -0.145151, -0.096924, -0.209227, 0.164053, -0.147962, 0.160465, -0.464194, -0.220998, 0.116835, 0.110886, 0.122856, 0.089413, 0.109833, 0.110659, 0.147619, 0.102332, 0.29342, 0.309, 0.114563, 0.115664, 0.146097, 0.415889]"
Cn1cc(I)c(=O)n(C)c1=O,"[-0.222916, -0.06307, 0.052564, -0.201494, -0.045912, 0.498355, -0.515172, -0.170686, -0.204215, 0.561968, -0.563876, 0.135849, 0.118917, 0.117469, 0.133381, 0.128101, 0.120811, 0.119924]"
O=C(O)c1ccc2c3c1C(=O)N(Cc1ccccc1)C3(O)CCC2,"[-0.551434, 0.672883, -0.539628, -0.044554, -0.109544, -0.128985, 0.109441, -0.092964, -0.088689, 0.475517, -0.530381, -0.255735, -0.042478, 0.07774, -0.152741, -0.095235, -0.108913, -0.095137, -0.136913, 0.399943, -0.569711, -0.227167, -0.098877, -0.168792, 0.423521, 0.117777, 0.118103, 0.086034, 0.098863, 0.10587, 0.102443, 0.103252, 0.104907, 0.10887, 0.390119, 0.102393, 0.102544, 0.078713, 0.074946, 0.092865, 0.091136]"
O=C(NC1=CC(=O)[C@@]2(CO)[C@@H](C1=O)O2)c1c(O)cccc1,"[-0.499896, 0.562239, -0.376505, 0.179545, -0.303814, 0.415228, -0.437865, 0.088033, 0.050689, -0.534644, -0.026059, 0.388299, -0.404059, -0.267343, -0.18559, 0.318096, -0.483314, -0.250802, -0.035194, -0.138326, -0.064763, 0.286044, 0.161827, 0.074591, 0.095065, 0.380271, 0.121031, 0.416424, 0.133064, 0.108078, 0.113149, 0.116501]"
O=C(N)C[N+]1(CC#CC(O)(c2ccccc2)c2ccccc2)CCCC1,"[-0.546709, 0.617885, -0.679873, -0.216922, 0.170553, -0.03319, -0.119493, -0.091812, 0.3173, -0.552601, 0.000396, -0.132444, -0.090489, -0.094344, -0.083163, -0.127436, 0.008438, -0.129439, -0.085793, -0.09693, -0.088639, -0.132125, -0.063213, -0.146163, -0.141059, -0.063169, 0.372471, 0.356002, 0.147409, 0.14233, 0.134035, 0.145887, 0.384338, 0.108115, 0.106725, 0.107886, 0.108224, 0.105024, 0.107158, 0.110699, 0.109154, 0.109016, 0.102017, 0.109177, 0.122773, 0.092614, 0.108408, 0.098365, 0.0931, 0.115168, 0.104339]"
Nc1nc2oc(-c3ccccc3)cc(-c3ccccc3)c-2c(=O)n1,"[-0.660636, 0.639972, -0.588269, 0.458546, -0.17383, 0.283642, -0.003195, -0.108823, -0.091525, -0.078914, -0.093397, -0.112571, -0.297703, 0.187401, 0.042649, -0.131114, -0.104874, -0.090249, -0.098358, -0.083844, -0.251487, 0.572755, -0.537103, -0.656797, 0.360762, 0.355466, 0.11841, 0.113183, 0.109601, 0.111916, 0.114822, 0.148346, 0.110957, 0.107093, 0.105402, 0.106156, 0.115613]"
ClC(C(=O)C(Cl)Cl)=C(N1CCOCC1)N1CCOCC1,"[-0.059934, -0.188193, 0.390666, -0.410692, 0.043132, -0.122134, -0.098987, 0.220836, -0.147464, -0.075894, 0.051812, -0.302419, 0.04771, -0.070198, -0.214652, -0.060023, 0.041113, -0.297752, 0.055173, -0.06945, 0.114018, 0.106137, 0.0677, 0.080428, 0.055059, 0.078193, 0.055445, 0.092659, 0.078297, 0.086517, 0.065764, 0.041496, 0.079055, 0.069743, 0.051215, 0.087615, 0.058009]"
COc1ccc(C(=O)C[N+]2=C(C)c3ccc(C)n3CC2)cc1,"[-0.137272, -0.189079, 0.297266, -0.212709, -0.073476, -0.09659, 0.413598, -0.463333, -0.170267, -0.042247, 0.284729, -0.410878, -0.022398, -0.126221, -0.251356, 0.269524, -0.412139, -0.033539, -0.047658, -0.057253, -0.03944, -0.237411, 0.118054, 0.10649, 0.106214, 0.14065, 0.109405, 0.129986, 0.124815, 0.159369, 0.163949, 0.155081, 0.143735, 0.156967, 0.146736, 0.154568, 0.144675, 0.097962, 0.118868, 0.122256, 0.106292, 0.11879, 0.133289]"
Nc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)ncc1F,"[-0.630659, 0.389742, -0.476045, 0.343202, -0.04729, -0.288698, 0.570409, -0.532857, -0.417516, 0.248116, -0.22304, -0.1849, 0.133062, 0.172203, -0.295542, -0.254435, 0.22508, -0.263241, -0.392719, 0.022636, 0.073568, -0.126606, 0.355688, 0.356653, 0.142791, 0.154887, 0.265567, 0.117358, 0.134903, 0.154574, 0.073476, 0.072495, 0.127142]"
CC12CCC(C(=O)Nc3nc4ccccc4s3)(OC1=O)C2(C)C,"[-0.361709, 0.009454, -0.171726, -0.208284, 0.10846, 0.51276, -0.484433, -0.397989, 0.341872, -0.456565, 0.191362, -0.159886, -0.100493, -0.10708, -0.125691, -0.02791, -0.00901, -0.336828, 0.570466, -0.48883, 0.133565, -0.395668, -0.374126, 0.123731, 0.119695, 0.125515, 0.104348, 0.100731, 0.111692, 0.112878, 0.341467, 0.123747, 0.106882, 0.108362, 0.118445, 0.120001, 0.127418, 0.126376, 0.125909, 0.117502, 0.123587]"
ClC(Cl)(Cl)COS(=O)(=O)NC1CCCC1,"[-0.123178, 0.290403, -0.096736, -0.102937, -0.025717, -0.359986, 1.301678, -0.568473, -0.534761, -0.58619, 0.212686, -0.174077, -0.115313, -0.113843, -0.203445, 0.119629, 0.120969, 0.315773, 0.059131, 0.080337, 0.084973, 0.066289, 0.065622, 0.070488, 0.06676, 0.069539, 0.080379]"
O=C(NC1SC=CC1C(=O)O)c1cccc(Oc2ccccc2)c1,"[-0.540292, 0.543725, -0.442021, 0.156572, -0.099841, -0.133674, -0.159495, -0.137268, 0.674436, -0.541708, -0.546371, -0.013888, -0.151256, -0.055083, -0.207038, 0.269908, -0.253512, 0.262523, -0.216658, -0.068924, -0.135254, -0.068157, -0.218277, -0.22319, 0.301742, 0.093691, 0.154348, 0.124836, 0.122743, 0.428915, 0.10964, 0.109339, 0.131562, 0.134126, 0.105528, 0.104562, 0.108235, 0.128351, 0.147122]"
NC(CO)c1nc2cc(Br)ccc2o1,"[-0.700706, 0.067037, 0.04909, -0.542961, 0.378104, -0.453058, 0.147293, -0.196161, 0.105865, -0.135094, -0.134121, -0.160946, 0.176114, -0.22034, 0.299352, 0.302854, 0.093079, 0.07998, 0.052912, 0.372373, 0.148032, 0.127416, 0.143885]"
Nc1ncnc(Br)c1I,"[-0.663904, 0.474095, -0.44533, 0.287301, -0.398509, 0.2722, -0.085556, -0.193794, -0.019767, 0.353778, 0.325287, 0.0942]"
O(c1nc(N)nc(N)c1[N+](O)=NC#N)CC1CCCCC1,"[-0.239794, 0.456965, -0.52654, 0.653907, -0.589477, -0.568968, 0.49415, -0.558524, -0.183806, 0.475075, -0.343738, -0.23929, 0.391962, -0.40344, 0.035743, -0.003888, -0.161878, -0.120965, -0.124745, -0.115982, -0.154427, 0.377941, 0.37455, 0.372997, 0.339814, 0.382144, 0.097783, 0.098931, 0.063179, 0.08104, 0.064849, 0.073046, 0.066523, 0.065601, 0.073692, 0.069925, 0.072242, 0.077033, 0.07637]"
O=C1C(OC)=CC(=O)[C@@H]2[C@@]1(C)[C@@H]1c3c(cccc3)C[C@H]21,"[-0.413059, 0.350504, 0.193967, -0.157441, -0.131601, -0.35322, 0.474222, -0.498855, -0.177447, 0.060574, -0.372936, -0.08038, 0.016405, 0.065584, -0.155785, -0.098826, -0.10326, -0.137406, -0.201888, 0.011538, 0.118316, 0.102719, 0.10782, 0.147902, 0.104701, 0.116512, 0.118502, 0.115894, 0.089609, 0.110431, 0.09946, 0.102513, 0.114084, 0.095657, 0.092979, 0.072208]"
O=C(c1sc2ccccc2c1Cl)N1CCCC(n2ccnc2)C1,"[-0.52578, 0.4884, -0.165845, 0.058163, 0.022515, -0.129119, -0.087188, -0.095513, -0.117149, 0.00252, 0.066086, -0.058876, -0.174537, -0.025338, -0.142491, -0.183787, 0.105291, -0.009688, -0.144461, -0.052219, -0.413657, 0.080925, -0.084195, 0.123555, 0.11271, 0.111306, 0.108603, 0.061784, 0.078079, 0.097519, 0.0741, 0.097421, 0.090485, 0.073426, 0.13855, 0.116878, 0.103894, 0.092837, 0.104797]"
CC(C)S(=O)(=O)c1csc(C(=O)O)c1Cl,"[-0.348304, -0.028389, -0.358834, 1.06437, -0.596776, -0.576822, -0.17953, -0.129052, 0.220264, -0.224589, 0.672885, -0.547585, -0.546775, 0.14568, -0.013832, 0.129954, 0.125025, 0.12018, 0.102429, 0.131095, 0.120131, 0.110026, 0.178157, 0.430291]"
O=C(C[C@@H](Cc1ccccc1)C(=O)O)C[N+](=O)[O-],"[-0.411597, 0.511565, -0.305847, -0.082694, -0.190096, 0.10579, -0.147563, -0.09894, -0.112994, -0.097918, -0.161991, 0.661612, -0.559551, -0.523176, -0.273186, 0.642138, -0.394907, -0.382906, 0.127352, 0.138588, 0.107615, 0.099296, 0.092801, 0.105516, 0.101963, 0.10185, 0.102571, 0.108456, 0.420501, 0.153526, 0.162225]"
CSc1ncc(OC(C)(C)C)cc1OC1CC1,"[-0.346106, -0.087347, 0.060936, -0.304833, -0.069126, 0.254194, -0.294257, 0.433852, -0.432021, -0.424731, -0.432107, -0.327791, 0.210278, -0.228347, 0.166586, -0.272483, -0.261322, 0.152259, 0.134756, 0.134121, 0.103149, 0.132277, 0.130766, 0.116925, 0.122379, 0.124171, 0.119955, 0.127901, 0.114569, 0.132028, 0.123288, 0.072685, 0.124647, 0.132664, 0.120357, 0.135729]"
CC(=O)Nc1[nH]nc(C2CCCC2)c1-c1ccc2c(c1)OCO2,"[-0.477999, 0.649347, -0.581897, -0.432443, 0.274062, -0.206175, -0.338086, 0.133645, 0.004925, -0.143072, -0.113513, -0.115249, -0.147367, -0.224521, 0.101451, -0.168209, -0.192335, 0.149609, 0.162747, -0.247417, -0.255353, 0.222817, -0.258088, 0.155096, 0.161295, 0.155418, 0.309246, 0.297361, 0.059008, 0.070678, 0.06924, 0.062239, 0.058703, 0.058783, 0.062853, 0.071962, 0.069369, 0.112891, 0.136011, 0.14093, 0.076394, 0.075645]"
Clc1c(N2C(=S)N3C(C2=O)CCC3)cc(Cl)cc1,"[-0.083312, 0.06984, 0.147633, -0.225627, 0.313379, -0.436302, -0.157911, 0.009147, 0.489929, -0.470807, -0.151386, -0.142149, -0.013418, -0.199391, 0.165224, -0.122048, -0.131995, -0.115141, 0.105799, 0.09413, 0.089765, 0.092678, 0.081674, 0.085352, 0.074616, 0.155889, 0.137512, 0.136923]"
O=P(O)(O)C(O)(CC1=CC=CNC1)P(=O)(O)O,"[-0.795492, 1.282661, -0.658422, -0.654792, -0.134989, -0.489803, -0.212459, 0.03668, -0.121202, -0.285747, 0.046085, -0.323991, 0.026225, 1.314127, -0.808186, -0.666449, -0.668976, 0.455317, 0.451379, 0.356279, 0.110211, 0.1061, 0.113773, 0.109966, 0.100025, 0.287567, 0.064633, 0.033473, 0.465471, 0.460535]"
O=C(O)COc1ccc(C(=O)CBr)cc1,"[-0.562871, 0.676116, -0.533801, -0.089689, -0.208133, 0.288239, -0.207703, -0.069925, -0.087779, 0.442663, -0.469892, -0.204555, -0.130554, -0.040869, -0.242437, 0.433026, 0.116993, 0.115766, 0.138182, 0.104123, 0.134004, 0.150554, 0.118392, 0.13015]"
O=C(O)c1ccccc1-c1cccc(CCS)c1C(=O)O,"[-0.567556, 0.655803, -0.529281, -0.09781, -0.097055, -0.096344, -0.071793, -0.126303, 0.049295, 0.060306, -0.142506, -0.073938, -0.156098, 0.10595, -0.181381, -0.090892, -0.265282, -0.149799, 0.671554, -0.548536, -0.528791, 0.42164, 0.119101, 0.112143, 0.111568, 0.120933, 0.113764, 0.108147, 0.114325, 0.084699, 0.097383, 0.108762, 0.099508, 0.145457, 0.423027]"
CN(CCc1ccccc1)C(C#N)c1cccs1,"[-0.227665, -0.178482, -0.016713, -0.192787, 0.110407, -0.158468, -0.095962, -0.111663, -0.096409, -0.156993, 0.047086, 0.27955, -0.431009, -0.039607, -0.160179, -0.113747, -0.188457, 0.083382, 0.080245, 0.105314, 0.106907, 0.070219, 0.050603, 0.093178, 0.095591, 0.107285, 0.102473, 0.100338, 0.103153, 0.106482, 0.116693, 0.127302, 0.128406, 0.153527]"
Clc1c(N2C(=S)N(C)CC2=O)c(Cl)ccc1,"[-0.080817, 0.103371, 0.061934, -0.233143, 0.30986, -0.501741, -0.034766, -0.205426, -0.172821, 0.534564, -0.482638, 0.104827, -0.079538, -0.157088, -0.036965, -0.155035, 0.112744, 0.117035, 0.12318, 0.141488, 0.140776, 0.137271, 0.118654, 0.134275]"
S=P(N(C)C)(N(C)C)C(=Nc1ccccc1)N(C)C,"[-0.612321, 0.713115, -0.247974, -0.196266, -0.205487, -0.261338, -0.197086, -0.202627, 0.158723, -0.317832, 0.238333, -0.190735, -0.080874, -0.129966, -0.080405, -0.188943, -0.135257, -0.221243, -0.213805, 0.097187, 0.108929, 0.096975, 0.1071, 0.102408, 0.097073, 0.090126, 0.104824, 0.110164, 0.105416, 0.102288, 0.092109, 0.117944, 0.106732, 0.104235, 0.10674, 0.120102, 0.105592, 0.082173, 0.109922, 0.105643, 0.088166, 0.110141]"
S=C(NN=C(c1ncccc1)C)Nc1c(N)cc(C)cc1,"[-0.509515, 0.390323, -0.232243, -0.205666, 0.202712, 0.174509, -0.353027, 0.088432, -0.150527, -0.040407, -0.156197, -0.40406, -0.376088, 0.083089, 0.233521, -0.650566, -0.287736, 0.180534, -0.371392, -0.20826, -0.150592, 0.28561, 0.082476, 0.116336, 0.117111, 0.113826, 0.128688, 0.133971, 0.134413, 0.30168, 0.304521, 0.324051, 0.122007, 0.116494, 0.118633, 0.115261, 0.10815, 0.11993]"
Cc1ccccc1C(=O)NCc1coc(-c2cccs2)n1,"[-0.379705, 0.141405, -0.161892, -0.086885, -0.106508, -0.108491, -0.103871, 0.552953, -0.568762, -0.417265, -0.019135, 0.120822, -0.051236, -0.165116, 0.361117, -0.09687, -0.123433, -0.114711, -0.179986, 0.117601, -0.458388, 0.117651, 0.12429, 0.129007, 0.110483, 0.101815, 0.108043, 0.109593, 0.305192, 0.099803, 0.087372, 0.133053, 0.133048, 0.131992, 0.157016]"
Cc1nn(C)cc1S(=O)(=O)N1CCC(O)(c2ccccc2)C1,"[-0.393431, 0.263957, -0.382538, 0.232719, -0.254861, -0.057633, -0.301357, 1.159432, -0.568444, -0.579482, -0.323368, 0.010527, -0.235135, 0.316244, -0.584126, 0.007278, -0.145405, -0.09115, -0.113667, -0.095389, -0.133211, -0.078925, 0.134117, 0.137072, 0.136086, 0.13944, 0.124763, 0.123793, 0.143456, 0.063103, 0.068118, 0.094331, 0.107904, 0.389753, 0.101662, 0.103772, 0.102052, 0.103613, 0.102817, 0.08973, 0.082382]"
C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)Cn1nnnc1CN1CCOCC1,"[-0.360749, -0.0094, -0.179949, 0.157785, -0.181567, -0.097938, -0.186324, 0.176636, -0.382048, -0.248538, 0.478075, -0.508205, -0.177866, 0.075247, -0.158407, -0.080853, -0.318667, 0.226729, -0.121531, -0.183843, -0.079825, 0.047115, -0.305564, 0.047207, -0.06896, 0.129351, 0.12884, 0.09051, 0.090463, 0.088427, 0.055834, 0.099177, 0.100148, 0.103755, 0.115257, 0.057221, 0.114874, 0.11421, 0.128022, 0.143196, 0.1279, 0.118364, 0.093281, 0.069868, 0.093272, 0.068781, 0.047721, 0.052427, 0.077174, 0.080882, 0.052482]"
COc1ccc2c(=O)n(CSc3nccn3C)cnc2c1,"[-0.132108, -0.202985, 0.293987, -0.215139, -0.053282, -0.166207, 0.483952, -0.536156, -0.140243, -0.036254, -0.135656, 0.174061, -0.415995, -0.028241, -0.114742, 0.059028, -0.23829, 0.22954, -0.429365, 0.263986, -0.321319, 0.101685, 0.112607, 0.102094, 0.133497, 0.117189, 0.122666, 0.117067, 0.118743, 0.132002, 0.116327, 0.117868, 0.129875, 0.102783, 0.137026]"
CN1CCCC[C@H]1[C@H]1COC(c2ccccc2)(c2ccccc2)O1,"[-0.224713, -0.199766, -0.029193, -0.156259, -0.115688, -0.180291, 0.046066, 0.129989, 0.009741, -0.330883, 0.38441, -0.021831, -0.123781, -0.093458, -0.107547, -0.091898, -0.113061, -0.0078, -0.125405, -0.098448, -0.108164, -0.093918, -0.12147, -0.34794, 0.096864, 0.074618, 0.096811, 0.055525, 0.067044, 0.073692, 0.070657, 0.065644, 0.069799, 0.072873, 0.08042, 0.053046, 0.057652, 0.067769, 0.074063, 0.109509, 0.100978, 0.101132, 0.10229, 0.10381, 0.110664, 0.103813, 0.102528, 0.101274, 0.108833]"
COC(=O)c1nc(Br)c2cccnc2c1O,"[-0.128622, -0.245635, 0.587024, -0.502049, -0.009059, -0.324521, 0.208526, -0.11995, -0.031845, -0.041122, -0.135416, 0.133179, -0.350022, 0.124676, 0.201508, -0.434928, 0.106959, 0.114579, 0.107603, 0.114789, 0.133128, 0.099174, 0.392023]"
CC1CCCC(C)N1C(=O)Cn1nc2n(C)c3ccccc3n2c1=O,"[-0.395667, 0.179823, -0.1817, -0.118665, -0.18292, 0.180369, -0.388152, -0.242477, 0.485478, -0.522567, -0.167972, -0.086162, -0.4275, 0.36137, -0.110576, -0.206968, 0.093158, -0.179066, -0.105261, -0.105063, -0.165492, 0.142066, -0.237906, 0.575986, -0.538363, 0.114231, 0.113269, 0.118669, 0.04547, 0.078727, 0.087706, 0.077317, 0.068761, 0.077031, 0.086489, 0.056455, 0.117393, 0.115179, 0.1055, 0.12803, 0.117977, 0.128959, 0.118127, 0.10947, 0.126774, 0.10974, 0.106753, 0.1362]"
Nc1nccnc1C(=O)Nc1cccc(C=Cc2ccccn2)c1,"[-0.64085, 0.413857, -0.395755, 0.09009, -0.015525, -0.268493, -0.062287, 0.506227, -0.519533, -0.402756, 0.255745, -0.201054, -0.075135, -0.165333, 0.118966, -0.115516, -0.168731, 0.253699, -0.18265, -0.04106, -0.15903, 0.096132, -0.384325, -0.251753, 0.35239, 0.341119, 0.101845, 0.097724, 0.295368, 0.125947, 0.108933, 0.109335, 0.104803, 0.116594, 0.117953, 0.112509, 0.117256, 0.085659, 0.127633]"
CCn1ncc(Cl)c1C(=O)NC(Cn1cccn1)C(C)(C)C,"[-0.349317, 0.00469, 0.179341, -0.265404, -0.0972, 0.017432, -0.062367, -0.103666, 0.519702, -0.543885, -0.425877, 0.091633, -0.111229, 0.181147, -0.093223, -0.249277, -0.012618, -0.323626, 0.22282, -0.38804, -0.384345, -0.383077, 0.111455, 0.110189, 0.122881, 0.090366, 0.090061, 0.143048, 0.258735, 0.071158, 0.101719, 0.098764, 0.126519, 0.14329, 0.118641, 0.107847, 0.105172, 0.122383, 0.096252, 0.112641, 0.111635, 0.112749, 0.116997, 0.103882]"
CCOC(C)c1nc(CN(C)CC(N)=O)cs1,"[-0.376133, 0.111302, -0.316123, 0.188517, -0.391698, 0.129619, -0.402984, 0.204932, -0.083103, -0.132866, -0.225905, -0.193249, 0.620198, -0.719802, -0.562581, -0.280181, 0.050753, 0.117117, 0.108208, 0.115582, 0.041914, 0.06259, 0.060871, 0.121996, 0.122928, 0.123838, 0.079284, 0.091489, 0.086557, 0.096493, 0.095784, 0.103754, 0.104854, 0.346421, 0.340064, 0.159562]"
Cc1nc(C)c(C(=O)N2CC3CC2C(=O)N3c2cccc(Cl)c2)o1,"[-0.442863, 0.478285, -0.503377, 0.248083, -0.38171, -0.038288, 0.454655, -0.557256, -0.177037, -0.092952, 0.092234, -0.236374, 0.008289, 0.473962, -0.487492, -0.204854, 0.222265, -0.213044, -0.053504, -0.191345, 0.178688, -0.137391, -0.253449, -0.199624, 0.152822, 0.153444, 0.158831, 0.136482, 0.135734, 0.136361, 0.09225, 0.093982, 0.094283, 0.119714, 0.122783, 0.119723, 0.113459, 0.113431, 0.127061, 0.14374]"
Cn1nc(S(N)(=O)=O)sc1=NC(=O)CNCC(=O)O,"[-0.242624, 0.161395, -0.198526, -0.081391, 1.222363, -0.7814, -0.553639, -0.568614, 0.084811, 0.278924, -0.543052, 0.578684, -0.516938, -0.122533, -0.385823, -0.153206, 0.663332, -0.583947, -0.516428, 0.131549, 0.146523, 0.131491, 0.368396, 0.364328, 0.100833, 0.106608, 0.248872, 0.119858, 0.11703, 0.423122]"
CCOC(=O)c1sc2sc(C(C)=O)c(C)c2c1O,"[-0.364252, 0.126715, -0.297521, 0.59545, -0.541624, -0.295508, 0.105672, -0.053572, 0.117501, -0.189578, 0.526473, -0.46599, -0.488663, 0.141792, -0.367897, -0.149804, 0.319997, -0.428599, 0.114865, 0.114233, 0.115116, 0.06509, 0.064942, 0.138005, 0.156963, 0.152898, 0.138986, 0.13498, 0.124679, 0.388651]"
CCN(c1cccc(C)c1)S(=O)(=O)C(C)C(=O)O,"[-0.358788, 0.050596, -0.365758, 0.186371, -0.176622, -0.07318, -0.166863, 0.174451, -0.375169, -0.236378, 1.136501, -0.570758, -0.553598, -0.232176, -0.331166, 0.686007, -0.53248, -0.538717, 0.107124, 0.116313, 0.114495, 0.080979, 0.079582, 0.124372, 0.104097, 0.110018, 0.119707, 0.118457, 0.118872, 0.126614, 0.140332, 0.130125, 0.134118, 0.1237, 0.428821]"
Fc1c(Cn2c3c(cc(C(=O)N(OC)C)nc3)cc2)ccc(F)c1,"[-0.149024, 0.281802, -0.077364, -0.049821, -0.032478, 0.055882, 0.066225, -0.186457, 0.090583, 0.434821, -0.497099, -0.029875, -0.168395, -0.163915, -0.251638, -0.341201, 0.018691, -0.26024, -0.023694, -0.07821, -0.243638, 0.333972, -0.156119, -0.354188, 0.106855, 0.10412, 0.134918, 0.112345, 0.098057, 0.089982, 0.122794, 0.115201, 0.107003, 0.090954, 0.143509, 0.12608, 0.111943, 0.144351, 0.173269]"
O=C(O)Cc1nsc2ccc(Br)cc12,"[-0.547075, 0.714329, -0.547029, -0.336164, 0.2604, -0.384338, 0.13265, 0.005682, -0.108722, -0.116097, 0.106766, -0.130242, -0.142271, -0.022269, 0.422451, 0.157048, 0.148857, 0.128925, 0.127022, 0.130076]"
COc1nc(NC2OC(CO)C(O)C(O)C2O)c(Cl)c(=O)[nH]1,"[-0.14028, -0.217726, 0.586774, -0.576122, 0.401916, -0.394249, 0.250827, -0.325645, 0.074324, 0.06676, -0.512477, 0.114185, -0.582164, 0.126151, -0.548978, 0.109612, -0.534543, -0.226815, -0.066058, 0.529324, -0.574117, -0.45891, 0.111459, 0.128776, 0.112012, 0.305891, 0.036017, 0.044491, 0.067251, 0.084352, 0.381935, 0.049791, 0.361638, 0.057493, 0.387461, 0.057339, 0.37756, 0.334745]"
CCC[C@H](CC)N[C@@H]1C=C(C(=O)O)C[C@@H](N)[C@H]1NC(C)=O,"[-0.333893, -0.068696, -0.200536, 0.153535, -0.12552, -0.322232, -0.483776, 0.115663, -0.162181, -0.077079, 0.652515, -0.531294, -0.547669, -0.195036, 0.169147, -0.707448, 0.038985, -0.453005, 0.624189, -0.479925, -0.578304, 0.097042, 0.100562, 0.105203, 0.065614, 0.057118, 0.07534, 0.077441, 0.04244, 0.070082, 0.071884, 0.09928, 0.100113, 0.09699, 0.240646, 0.068763, 0.114866, 0.408365, 0.110758, 0.095971, 0.048916, 0.288977, 0.276206, 0.06811, 0.28966, 0.150032, 0.148787, 0.143391]"
COc1ncnc2c1NC(C)(O)c1c(F)c(F)c(F)c(F)c1S2,"[-0.124979, -0.201367, 0.358942, -0.460289, 0.239239, -0.405777, 0.113587, 0.051849, -0.426279, 0.51653, -0.46981, -0.570667, -0.130249, 0.176105, -0.105595, 0.082722, -0.094938, 0.092779, -0.091789, 0.156228, -0.115434, -0.071695, -0.009073, 0.10558, 0.106013, 0.111229, 0.083423, 0.285384, 0.14056, 0.134663, 0.125345, 0.397763]"
CCOC(=O)c1c(-c2cccnc2)oc(N)c1C#N,"[-0.362564, 0.122504, -0.283697, 0.593615, -0.510731, -0.194363, 0.184236, -0.028374, -0.049261, -0.147631, 0.09626, -0.341755, 0.06721, -0.210034, 0.449397, -0.660596, -0.204698, 0.311024, -0.474837, 0.116715, 0.111715, 0.117238, 0.06549, 0.066491, 0.115387, 0.123155, 0.089623, 0.096607, 0.367832, 0.374041]"
O=C1c2occ(C)c2C(=O)C2=C1[C@]13C(=O)O[C@H]2C[C@H]1C(C)(C)CCC3,"[-0.392489, 0.368037, 0.06939, -0.100199, -0.017978, 0.096724, -0.358979, -0.175778, 0.439446, -0.420329, -0.107654, -0.039725, -0.02318, 0.568788, -0.491253, -0.312173, 0.188793, -0.235733, -0.041872, 0.20291, -0.387126, -0.387517, -0.18886, -0.120943, -0.165319, 0.133853, 0.12628, 0.131271, 0.130158, 0.083182, 0.107906, 0.109953, 0.069702, 0.110093, 0.10997, 0.109453, 0.112149, 0.111538, 0.106986, 0.074904, 0.082818, 0.073693, 0.070744, 0.085838, 0.092529]"
CCN(CC)C(=O)[C@@]1(c2cc(Cl)c(Cl)s2)C[C@H]1CN,"[-0.361874, 0.03678, -0.171507, 0.016307, -0.353969, 0.457827, -0.543475, -0.030499, 0.025303, -0.223891, 0.072355, -0.079932, -0.031581, -0.042767, 0.061894, -0.276558, -0.033463, 0.063427, -0.701203, 0.113538, 0.115325, 0.107081, 0.071771, 0.07012, 0.07062, 0.068666, 0.108019, 0.113525, 0.103477, 0.15044, 0.125356, 0.13394, 0.094118, 0.066898, 0.041728, 0.279601, 0.282604]"
Cc1cc(=O)[nH]c(-c2ccc(CN3CCCC(F)(F)C3)cc2)n1,"[-0.410627, 0.379366, -0.407448, 0.589252, -0.58811, -0.407582, 0.404815, -0.022741, -0.100222, -0.124546, 0.096168, -0.079853, -0.167548, -0.035082, -0.126492, -0.286651, 0.545966, -0.241885, -0.258908, -0.199121, -0.146478, -0.116286, -0.497795, 0.139132, 0.131366, 0.139142, 0.15677, 0.322001, 0.112041, 0.111691, 0.090603, 0.063603, 0.070021, 0.049466, 0.08765, 0.080653, 0.116849, 0.114004, 0.083534, 0.109507, 0.110513, 0.113264]"
COCc1cc(C)nc2c1C1N=C(CC(C)C)NC(=O)C1S2,"[-0.135001, -0.242004, 0.021198, 0.110095, -0.273633, 0.337517, -0.405203, -0.417575, 0.172276, -0.105752, 0.155317, -0.461891, 0.422167, -0.268696, 0.140989, -0.368115, -0.365725, -0.457777, 0.580864, -0.543239, -0.16083, -0.069655, 0.101496, 0.080144, 0.080692, 0.065562, 0.064618, 0.126083, 0.12877, 0.129292, 0.128352, 0.071879, 0.112369, 0.103507, 0.046369, 0.100464, 0.109946, 0.105207, 0.103741, 0.106289, 0.10551, 0.33452, 0.12986]"
Cc1cc(C)c(N2C=[N+](c3c(C)cc(C)cc3C)CC2)c(C)c1,"[-0.378362, 0.190231, -0.227906, 0.113508, -0.369698, -0.00614, -0.063544, 0.193744, -0.063587, -0.005437, 0.104532, -0.373735, -0.220769, 0.188227, -0.378378, -0.227459, 0.112719, -0.371712, -0.040527, -0.036899, 0.106807, -0.373873, -0.225429, 0.123901, 0.127346, 0.1252, 0.122552, 0.110906, 0.128546, 0.133493, 0.16362, 0.136007, 0.114523, 0.126549, 0.121437, 0.125294, 0.12764, 0.124143, 0.122834, 0.128316, 0.135062, 0.111866, 0.114548, 0.109143, 0.110613, 0.109075, 0.135778, 0.114861, 0.126487, 0.123949]"
S(=O)(=O)(Nc1sc(-c2ccc(OC)cc2)nn1)N,"[1.382136, -0.559468, -0.5591, -0.545775, 0.327245, -0.039012, 0.126446, 0.002061, -0.076257, -0.238444, 0.2718, -0.209598, -0.136149, -0.209759, -0.097497, -0.213598, -0.305337, -0.815519, 0.36063, 0.11559, 0.126307, 0.09876, 0.111771, 0.099723, 0.133019, 0.107592, 0.371212, 0.371218]"
O=C(OC)C1ON2C(C)(C)N(O)C(C)(C)C2C1C(=O)OC,"[-0.510035, 0.566891, -0.245824, -0.123843, 0.028005, -0.212106, -0.126287, 0.338118, -0.418718, -0.434598, -0.120923, -0.427648, 0.254225, -0.410054, -0.406441, -0.004542, -0.200492, 0.59917, -0.52272, -0.237987, -0.132637, 0.104412, 0.103809, 0.112597, 0.104888, 0.122933, 0.129875, 0.126049, 0.126356, 0.1219, 0.117356, 0.367504, 0.113206, 0.12241, 0.116165, 0.114228, 0.117517, 0.121116, 0.061696, 0.120883, 0.104746, 0.11267, 0.10613]"
O=C(NCc1ccco1)c1ccccc1I,"[-0.560198, 0.534968, -0.416227, -0.049126, 0.173506, -0.242199, -0.203779, 0.022675, -0.164245, -0.063447, -0.102328, -0.08947, -0.077021, -0.117498, 0.03881, -0.070008, 0.320047, 0.093993, 0.104378, 0.146025, 0.141465, 0.113862, 0.123086, 0.10935, 0.114256, 0.119127]"
CCC(C)C(NC(=O)c1ccccc1)C(=O)N(C)C1CC(O)C1,"[-0.323841, -0.113474, 0.049241, -0.370672, 0.019301, -0.424524, 0.528774, -0.572518, -0.034331, -0.121042, -0.093735, -0.095943, -0.092336, -0.114506, 0.447485, -0.554747, -0.153607, -0.218469, 0.159834, -0.263304, 0.282819, -0.575965, -0.288046, 0.100478, 0.099997, 0.096835, 0.064892, 0.071001, 0.061561, 0.113919, 0.110178, 0.102678, 0.074759, 0.297901, 0.113605, 0.106872, 0.105309, 0.107107, 0.114842, 0.094967, 0.118442, 0.117263, 0.046058, 0.097121, 0.113712, 0.017888, 0.372053, 0.106077, 0.09809]"
COC(=O)C(O)(Cc1ccccc1)c1ccccc1,"[-0.127048, -0.224942, 0.518866, -0.511178, 0.190122, -0.543081, -0.247309, 0.118152, -0.147888, -0.096028, -0.11503, -0.095775, -0.140268, 0.017185, -0.121396, -0.087789, -0.107353, -0.089738, -0.135262, 0.1146, 0.104384, 0.108756, 0.381496, 0.11444, 0.100828, 0.101325, 0.099673, 0.100229, 0.099074, 0.108564, 0.105967, 0.103001, 0.102298, 0.100028, 0.101094]"
N#CC(NC(=O)c1ccc(Oc2ccccc2)o1)C1CCOC1,"[-0.434802, 0.264539, 0.105179, -0.435422, 0.496782, -0.540896, 0.03294, -0.145915, -0.340483, 0.413303, -0.240144, 0.25828, -0.201369, -0.0743, -0.114911, -0.069942, -0.202401, -0.182205, -0.04159, -0.19731, 0.074428, -0.302135, 0.028833, 0.117603, 0.29722, 0.152325, 0.170741, 0.140001, 0.111847, 0.108323, 0.11287, 0.131196, 0.08498, 0.089491, 0.091957, 0.045235, 0.064678, 0.076538, 0.054539]"
O=C(NCc1ccco1)S(=O)(=O)c1ccccc1,"[-0.483723, 0.370697, -0.356227, -0.03174, 0.183975, -0.247806, -0.201108, 0.017094, -0.172155, 0.95883, -0.569228, -0.538325, -0.09663, -0.071105, -0.087283, -0.060844, -0.092677, -0.078121, 0.320916, 0.107376, 0.114287, 0.1579, 0.143667, 0.120302, 0.119811, 0.117636, 0.112168, 0.118087, 0.124227]"
N#Cc1nc2cccc(F)c2n1-c1ccccc1C(=O)O,"[-0.375111, 0.248315, 0.279892, -0.416888, 0.176053, -0.170106, -0.074317, -0.231744, 0.231708, -0.1447, -0.016131, -0.097387, 0.162746, -0.155937, -0.049838, -0.087776, -0.071148, -0.127666, 0.652396, -0.529318, -0.527985, 0.132276, 0.116637, 0.147925, 0.138732, 0.118418, 0.119015, 0.124675, 0.427266]"
Cc1ccc(C)c2c1OCCCC2(CN)N1CCOCC1,"[-0.357849, 0.051937, -0.14614, -0.181135, 0.120328, -0.369263, -0.129146, 0.156868, -0.263064, 0.064938, -0.174702, -0.191326, 0.168308, -0.014528, -0.664573, -0.242995, -0.078205, 0.047091, -0.302624, 0.044345, -0.083736, 0.116235, 0.113536, 0.116846, 0.10572, 0.103903, 0.118071, 0.121406, 0.109955, 0.071655, 0.05127, 0.088629, 0.070561, 0.084797, 0.079222, 0.076561, 0.055697, 0.278303, 0.268396, 0.078966, 0.058216, 0.047172, 0.072197, 0.046518, 0.072972, 0.080964, 0.057702]"
CCC(C)(CO)CNS(=O)(=O)c1c(F)cccc1Cl,"[-0.32796, -0.118071, 0.105727, -0.389321, 0.074062, -0.525265, -0.035578, -0.53386, 1.18775, -0.571758, -0.554853, -0.293855, 0.332622, -0.132512, -0.234041, -0.014228, -0.182146, 0.177327, -0.068379, 0.094721, 0.10441, 0.100169, 0.068992, 0.067269, 0.120168, 0.119048, 0.103193, 0.042225, 0.066226, 0.358832, 0.063889, 0.07717, 0.303144, 0.152638, 0.123816, 0.13843]"
Cc1ccc(C(C)N(C)S(=O)(=O)C(C)C(=O)O)s1,"[-0.359012, 0.096338, -0.209086, -0.160949, -0.036274, 0.149746, -0.377488, -0.300014, -0.208819, 1.121604, -0.557491, -0.563803, -0.230658, -0.333577, 0.684788, -0.528905, -0.545813, -0.000206, 0.131145, 0.122616, 0.123447, 0.128379, 0.121642, 0.077222, 0.113514, 0.126986, 0.119685, 0.095707, 0.107465, 0.11597, 0.148099, 0.129769, 0.133632, 0.127801, 0.436538]"
COCC1COCCC12CCN(C(=O)C1CC(F)(F)C1)CC2,"[-0.130915, -0.258678, 0.029594, -0.09461, 0.038682, -0.306711, 0.073083, -0.231771, 0.123674, -0.204221, -0.020776, -0.18257, 0.481032, -0.561, -0.056417, -0.326187, 0.601144, -0.249466, -0.255644, -0.33325, -0.014361, -0.209873, 0.097882, 0.079879, 0.077283, 0.050237, 0.052726, 0.07508, 0.045312, 0.068762, 0.034932, 0.060159, 0.088298, 0.094114, 0.09456, 0.087357, 0.077343, 0.059978, 0.090172, 0.128417, 0.132913, 0.127938, 0.130689, 0.08904, 0.066064, 0.092834, 0.08727]"
Cc1nc(C)n(CCOc2ccc(C(=O)O)cc2)c1C,"[-0.364103, 0.143419, -0.537755, 0.327909, -0.41434, -0.10297, -0.044503, 0.034846, -0.235531, 0.291041, -0.218495, -0.061123, -0.110276, 0.643702, -0.571033, -0.553787, -0.04993, -0.246285, 0.04964, -0.368785, 0.125953, 0.110745, 0.111701, 0.123352, 0.128053, 0.144516, 0.102589, 0.093923, 0.076831, 0.079649, 0.138897, 0.119014, 0.418791, 0.120442, 0.125796, 0.115268, 0.136595, 0.116243]"
O=C1C(O)=C2C3=C([C@H](C)COC3=C1C)C(=O)C=C2C,"[-0.467197, 0.318669, 0.21272, -0.409096, -0.132019, -0.056888, -0.027006, 0.019957, -0.361665, 0.0217, -0.200479, 0.214905, -0.107325, -0.331318, 0.422032, -0.478756, -0.327921, 0.205054, -0.371984, 0.396498, 0.082827, 0.109712, 0.122125, 0.11085, 0.090029, 0.071614, 0.11675, 0.120417, 0.120852, 0.137037, 0.118648, 0.130455, 0.128801]"
CCC(CC)(NS(=O)(=O)N1CCC(C(C)(C)C)CC1)C(N)=O,"[-0.325806, -0.147239, 0.171039, -0.145594, -0.321127, -0.601415, 1.228275, -0.567255, -0.590122, -0.313487, -0.004359, -0.17285, -0.023656, 0.23462, -0.384844, -0.385631, -0.386592, -0.188887, -0.010808, 0.570203, -0.676499, -0.560319, 0.095678, 0.107488, 0.108621, 0.094331, 0.080718, 0.081786, 0.087831, 0.106516, 0.102288, 0.101579, 0.317036, 0.064512, 0.080212, 0.075365, 0.087529, 0.055548, 0.110285, 0.101351, 0.103279, 0.103761, 0.106098, 0.108796, 0.108093, 0.101393, 0.106698, 0.080277, 0.081792, 0.080465, 0.086026, 0.325946, 0.351052]"
COC(=O)C(c1ccc(OC)c(OC)c1)C1CC1,"[-0.123983, -0.26228, 0.597172, -0.528047, -0.163727, 0.087928, -0.16098, -0.213735, 0.12961, -0.190234, -0.135497, 0.160738, -0.198146, -0.131278, -0.266028, -0.015083, -0.235642, -0.240651, 0.108716, 0.101878, 0.101957, 0.101201, 0.110133, 0.119651, 0.109004, 0.096759, 0.096042, 0.094029, 0.094662, 0.090936, 0.13136, 0.085449, 0.112251, 0.113185, 0.11292, 0.109731]"
COC(=O)c1nnn(-c2ccccc2)c1C(C)(C)C,"[-0.131397, -0.254616, 0.592772, -0.505504, -0.081486, -0.221219, -0.141329, 0.057154, 0.142868, -0.154002, -0.077831, -0.091465, -0.073571, -0.152154, 0.062381, 0.238073, -0.386317, -0.391721, -0.382285, 0.103701, 0.114075, 0.109968, 0.126686, 0.112678, 0.111267, 0.112464, 0.129982, 0.117727, 0.109994, 0.121803, 0.121106, 0.10304, 0.116209, 0.108367, 0.112213, 0.120369]"
ClCc1c2oc(=O)c3c(c2ccc1O)CCN(C(=O)OCC=C)C3,"[-0.198715, -0.033627, -0.145254, 0.2285, -0.244337, 0.564972, -0.5172, -0.165818, 0.120086, -0.105624, -0.068259, -0.267083, 0.31166, -0.481717, -0.194301, -0.016526, -0.210851, 0.655629, -0.598066, -0.321717, 0.086224, -0.061778, -0.342171, -0.02166, 0.12024, 0.121324, 0.113269, 0.135551, 0.418777, 0.112472, 0.107787, 0.074501, 0.095917, 0.078299, 0.078643, 0.104536, 0.137171, 0.142314, 0.084351, 0.102482]"
CNC1(C(=O)OC)CCCc2cc(OC)ccc21,"[-0.16625, -0.418889, 0.095846, 0.549628, -0.52571, -0.230089, -0.12975, -0.198408, -0.118193, -0.159708, 0.103618, -0.312178, 0.266031, -0.221181, -0.129289, -0.229799, -0.09091, -0.043781, 0.093065, 0.094806, 0.067222, 0.247581, 0.102174, 0.106448, 0.112794, 0.089525, 0.091444, 0.076195, 0.073281, 0.08424, 0.083271, 0.114988, 0.09418, 0.094125, 0.108308, 0.125081, 0.100283]"
CCOC1CC(NCC2(OC)CCOCC2)C1(C)C,"[-0.364955, 0.111376, -0.299585, 0.14127, -0.281551, 0.116076, -0.428699, -0.075293, 0.276595, -0.276196, -0.129081, -0.267415, 0.08602, -0.30516, 0.083015, -0.269656, 0.121576, -0.378596, -0.378267, 0.107688, 0.111906, 0.111432, 0.036604, 0.042968, 0.030747, 0.096353, 0.093254, 0.051262, 0.24338, 0.060364, 0.075275, 0.080139, 0.097438, 0.07983, 0.090927, 0.09312, 0.063287, 0.039835, 0.041385, 0.062473, 0.084567, 0.10021, 0.099868, 0.104485, 0.10554, 0.109095, 0.10537, 0.099723]"
OC(Cn1ccnc1-c1cc2n(n1)CCNC2)c1ccccn1,"[-0.546678, 0.162424, -0.090724, -0.014828, -0.125165, -0.04392, -0.435333, 0.215128, 0.098246, -0.320706, 0.098422, 0.127347, -0.333924, -0.084959, -0.013619, -0.424555, -0.042017, 0.18028, -0.171285, -0.025236, -0.156775, 0.100507, -0.374052, 0.356497, 0.05712, 0.095346, 0.098698, 0.130104, 0.114588, 0.153223, 0.08334, 0.099807, 0.08501, 0.076675, 0.248264, 0.099408, 0.083689, 0.123408, 0.112819, 0.118764, 0.084661]"
Cc1ccccc1C1(C)Nc2ccccc2C(=O)N1C,"[-0.370118, 0.133864, -0.164661, -0.08851, -0.110285, -0.112515, -0.071409, 0.368103, -0.442611, -0.443703, 0.251132, -0.226674, -0.055123, -0.157903, -0.070435, -0.173595, 0.490554, -0.571708, -0.202604, -0.200571, 0.113283, 0.119462, 0.11835, 0.106604, 0.102652, 0.10748, 0.102892, 0.124928, 0.129641, 0.131732, 0.297989, 0.119678, 0.101746, 0.105416, 0.112863, 0.096848, 0.125057, 0.102152]"
Fc1cccc(F)c1-n1c(CN2CCCCC2)csc1=S,"[-0.12382, 0.259677, -0.242542, -0.008964, -0.240022, 0.262251, -0.122957, -0.072172, -0.061859, 0.163017, -0.087209, -0.211113, -0.031004, -0.155411, -0.116535, -0.153029, -0.034661, -0.273779, 0.122099, 0.169518, -0.47982, 0.151196, 0.116446, 0.152884, 0.0565, 0.100749, 0.067939, 0.06246, 0.081075, 0.055414, 0.068522, 0.06573, 0.072664, 0.076248, 0.063772, 0.066755, 0.179981]"
Cc1cc(C)c2c(c1)C(NC1CC1)CC(C)S2(=O)=O,"[-0.376024, 0.195848, -0.238132, 0.195562, -0.386248, -0.224737, 0.059431, -0.213547, 0.098638, -0.451877, 0.136833, -0.266103, -0.277753, -0.194508, -0.0712, -0.351052, 1.064644, -0.620507, -0.577611, 0.123344, 0.124173, 0.120029, 0.118053, 0.133192, 0.130311, 0.116072, 0.103971, 0.073611, 0.252156, 0.075991, 0.108635, 0.118548, 0.11194, 0.115067, 0.093044, 0.100605, 0.117667, 0.116503, 0.119669, 0.125762]"
O=C(O)Cc1coc(NC(=O)CSc2nc3ccccc3s2)n1,"[-0.5716, 0.713064, -0.553868, -0.315678, 0.182454, -0.072708, -0.216099, 0.54444, -0.469621, 0.611385, -0.492549, -0.292603, 0.007509, 0.139521, -0.384761, 0.188551, -0.158788, -0.096358, -0.101995, -0.125766, -0.014629, 0.011004, -0.503048, 0.425566, 0.149855, 0.146468, 0.140656, 0.338145, 0.144131, 0.158023, 0.126686, 0.109518, 0.111296, 0.121798]"
CCOc1ccc(CC(=O)[C@@H]2C(=N)CCCC2=O)cc1OCC,"[-0.363714, 0.115928, -0.234051, 0.138638, -0.215342, -0.158164, 0.108673, -0.307282, 0.517507, -0.452755, -0.319273, 0.385459, -0.655922, -0.220933, -0.110492, -0.268306, 0.495101, -0.476834, -0.259907, 0.161946, -0.228562, 0.115736, -0.373893, 0.114695, 0.116432, 0.117366, 0.059301, 0.058597, 0.120494, 0.115161, 0.123354, 0.126217, 0.15474, 0.301731, 0.111719, 0.105865, 0.061524, 0.089996, 0.117539, 0.128574, 0.131952, 0.058321, 0.055572, 0.113035, 0.112978, 0.111277]"
CN(C)CCOc1no[n+]([O-])c1-c1ccccc1,"[-0.230672, -0.140708, -0.227371, -0.071998, 0.041597, -0.193213, 0.299853, -0.337512, -0.033478, 0.400737, -0.396616, -0.081988, 0.07175, -0.127953, -0.090746, -0.093509, -0.08775, -0.127123, 0.076591, 0.101608, 0.102448, 0.101277, 0.10029, 0.076126, 0.078996, 0.08011, 0.078134, 0.077318, 0.112082, 0.110142, 0.108056, 0.110662, 0.112857]"
COc1ccc(-c2ccc(CC#N)c(C)n2)cc1OC,"[-0.133419, -0.186627, 0.145277, -0.219624, -0.131994, 0.019516, 0.225836, -0.187094, -0.090337, -0.009428, -0.188309, 0.33376, -0.477421, 0.271049, -0.404559, -0.401534, -0.244099, 0.157016, -0.197158, -0.1303, 0.10962, 0.098228, 0.09688, 0.122675, 0.107814, 0.121424, 0.117113, 0.137391, 0.141729, 0.128007, 0.127781, 0.133839, 0.127962, 0.091857, 0.091734, 0.095398]"
CNC(=O)N1CC2CN(C(=O)NC)CC(C1)C2(F)F,"[-0.152172, -0.42385, 0.615242, -0.597302, -0.28214, -0.04267, -0.126021, -0.041094, -0.279435, 0.613077, -0.596615, -0.421476, -0.152464, -0.050928, -0.167152, -0.048388, 0.506485, -0.213758, -0.214338, 0.086355, 0.095338, 0.111593, 0.298071, 0.081619, 0.081992, 0.103803, 0.080876, 0.0817, 0.294408, 0.111373, 0.08718, 0.096023, 0.069543, 0.11125, 0.103727, 0.1111, 0.069049]"
COc1cc(OC)cc(-c2nnc(CCC#N)o2)c1,"[-0.131673, -0.202246, 0.294129, -0.368582, 0.298991, -0.206012, -0.129491, -0.278876, 0.036438, 0.336038, -0.290325, -0.314847, 0.379143, -0.210486, -0.146457, 0.335947, -0.476662, -0.223004, -0.26538, 0.099431, 0.112518, 0.099174, 0.127294, 0.11167, 0.099103, 0.099487, 0.135822, 0.133642, 0.134087, 0.136618, 0.136817, 0.137693]"
SCc1ccc(C(=O)Nn2c(=O)c3c(nc2C)cccc3)cc1,"[-0.276999, -0.143996, 0.125797, -0.142247, -0.096094, -0.057928, 0.522786, -0.531347, -0.336768, -0.050643, 0.468706, -0.542772, -0.140554, 0.240032, -0.505579, 0.422317, -0.43523, -0.174165, -0.05869, -0.109312, -0.07704, -0.104799, -0.140461, 0.158234, 0.124242, 0.111571, 0.121775, 0.12247, 0.320429, 0.150133, 0.154616, 0.154168, 0.130018, 0.118874, 0.119329, 0.117175, 0.121084, 0.120868]"
O=C(O)c1cccc2[nH]c(=O)n(CC(F)(F)F)c12,"[-0.518717, 0.655839, -0.540075, -0.159787, -0.142425, -0.094589, -0.180745, 0.166047, -0.438439, 0.601635, -0.552392, -0.138811, -0.212378, 0.775473, -0.242577, -0.258664, -0.239272, 0.090244, 0.418751, 0.116394, 0.115374, 0.135863, 0.362555, 0.143269, 0.137429]"
OCC(O)C1NCCc2c(Br)ccc(O)c21,"[-0.568637, 0.046574, 0.174544, -0.55259, 0.090931, -0.422622, 0.023426, -0.182284, 0.049775, 0.024304, -0.148774, -0.129199, -0.210142, 0.287978, -0.511635, -0.137736, 0.391134, 0.059042, 0.04966, 0.044824, 0.395831, 0.062069, 0.251471, 0.043498, 0.064358, 0.089853, 0.098934, 0.119859, 0.133688, 0.361867]"
Cc1nc(SCCC(C)(C)C)sc1CC(=O)O,"[-0.381794, 0.225598, -0.41634, 0.129082, -0.074374, -0.118447, -0.179022, 0.269917, -0.390543, -0.389416, -0.386375, 0.01031, -0.061075, -0.293978, 0.720739, -0.585647, -0.566392, 0.12931, 0.135553, 0.128911, 0.101352, 0.102747, 0.084919, 0.085023, 0.107532, 0.111896, 0.110111, 0.109455, 0.107986, 0.111096, 0.107656, 0.105735, 0.107201, 0.154512, 0.151638, 0.435124]"
Cc1cc(C)c(N2CCCS2(=O)=O)c(Cl)c1,"[-0.377771, 0.193213, -0.236842, 0.130316, -0.369828, 0.042403, -0.320206, -0.009278, -0.130586, -0.298599, 1.184188, -0.592774, -0.591106, 0.090897, -0.0966, -0.238533, 0.121161, 0.124098, 0.123803, 0.114932, 0.121896, 0.121619, 0.126897, 0.06503, 0.088596, 0.081783, 0.099911, 0.152784, 0.146865, 0.131733]"
C=C1CC[C@@H](OC)C(O)=C1C(=O)[C@]1(C)NC(=O)CC[C@@H](N)C(=O)O1,"[-0.41092, 0.15619, -0.155007, -0.190242, 0.112083, -0.266782, -0.133328, 0.25368, -0.456565, -0.243116, 0.407719, -0.411355, 0.387516, -0.456003, -0.504098, 0.604568, -0.596701, -0.258321, -0.140331, 0.064175, -0.691858, 0.590377, -0.4765, -0.357807, 0.138677, 0.134606, 0.092772, 0.086047, 0.096881, 0.090198, 0.063645, 0.107885, 0.084888, 0.08863, 0.395217, 0.1433, 0.138379, 0.150355, 0.310758, 0.122923, 0.09656, 0.089708, 0.095784, 0.062677, 0.287318, 0.295418]"
O=C1OC(C(C)C)C23OC2C2OC(=O)C4(C)C2C(C)(C3=C1)CC(O)C4,"[-0.535316, 0.622528, -0.283935, 0.095872, 0.067277, -0.364659, -0.353885, 0.10675, -0.291572, 0.031375, 0.156157, -0.322282, 0.579091, -0.496103, 0.044107, -0.371306, -0.144796, 0.15077, -0.375714, 0.054065, -0.306419, -0.270759, 0.266242, -0.568624, -0.224879, 0.062401, 0.06418, 0.114661, 0.09454, 0.10922, 0.106281, 0.108413, 0.107151, 0.107554, 0.074909, 0.129213, 0.123314, 0.122121, 0.08889, 0.120721, 0.124238, 0.113203, 0.163559, 0.098921, 0.098599, 0.022041, 0.377663, 0.100058, 0.104164]"
S1(=O)(=O)C(=O)N(Cc2ccc(Oc3ccccc3)cc2)CC1,"[1.018876, -0.548911, -0.54547, 0.30688, -0.452715, -0.127819, -0.062517, 0.041669, -0.111443, -0.195324, 0.263856, -0.248924, 0.261772, -0.212465, -0.073356, -0.132196, -0.069524, -0.218141, -0.210546, -0.125288, -0.000725, -0.315693, 0.094995, 0.107159, 0.113952, 0.135051, 0.133839, 0.106507, 0.105095, 0.108254, 0.125929, 0.125969, 0.11236, 0.093259, 0.081446, 0.15351, 0.16068]"
COc1ccc2c(c1)=CC(C1N=C3CC(C)(C)CNC(=O)C3N1)N=2,"[-0.131726, -0.205089, 0.25434, -0.149654, -0.140415, 0.225878, 0.049082, -0.315304, -0.219404, 0.082342, 0.248648, -0.423884, 0.276243, -0.259633, 0.205274, -0.392989, -0.385869, -0.036688, -0.423346, 0.534871, -0.568496, -0.035121, -0.46156, -0.395365, 0.110417, 0.097695, 0.099033, 0.129204, 0.123168, 0.127949, 0.127406, 0.100657, 0.054571, 0.11515, 0.114562, 0.107535, 0.115345, 0.113191, 0.109602, 0.111205, 0.108764, 0.060421, 0.087976, 0.304064, 0.090209, 0.259741]"
O=C1CC(c2ccco2)CC2=Nc3ccccc3N=CC12,"[-0.454232, 0.498166, -0.295207, -0.004614, 0.197379, -0.264285, -0.203929, 0.01326, -0.168343, -0.255477, 0.306167, -0.393973, 0.151188, -0.149967, -0.091481, -0.091843, -0.150544, 0.143294, -0.357449, 0.159444, -0.199534, 0.124246, 0.126417, 0.094932, 0.14952, 0.141674, 0.114189, 0.106075, 0.108907, 0.113062, 0.108629, 0.109188, 0.117498, 0.065029, 0.132616]"
O=C(O)c1cc(N(CCCl)CCCl)cs1,"[-0.528898, 0.650269, -0.533204, -0.173609, -0.159869, 0.171972, -0.159343, -0.044702, -0.053603, -0.198263, -0.046119, -0.062988, -0.160441, -0.291764, 0.087981, 0.40641, 0.136475, 0.07242, 0.091497, 0.106751, 0.113984, 0.095833, 0.095369, 0.106822, 0.117314, 0.159705]"
O=C(NC=C1CN2CC=CC=C2N1)c1n[nH]c2ccccc12,"[-0.570223, 0.504911, -0.321132, -0.142249, 0.120337, -0.069212, -0.172655, 0.028087, -0.210011, -0.072324, -0.386339, 0.321539, -0.384686, -0.003677, -0.218829, -0.151995, 0.154518, -0.185995, -0.084119, -0.116122, -0.106077, -0.035359, 0.300936, 0.104233, 0.080425, 0.090134, 0.044078, 0.064479, 0.099256, 0.101912, 0.128697, 0.307695, 0.318304, 0.124572, 0.107644, 0.107941, 0.121306]"
CC1(C)[C@@H](N2CNc3ccccc3C2=O)[C@@H](O)C[C@@H]2[C@@H](O)CCCN12,"[-0.407038, 0.259509, -0.414701, -0.006967, -0.190125, 0.134423, -0.413323, 0.239557, -0.231389, -0.058988, -0.158052, -0.070506, -0.163277, 0.480599, -0.564679, 0.221602, -0.545602, -0.268097, 0.083575, 0.209483, -0.591802, -0.198637, -0.139276, -0.012383, -0.283883, 0.118725, 0.126479, 0.108043, 0.109647, 0.117456, 0.120831, 0.080966, 0.079729, 0.025846, 0.305897, 0.118813, 0.103686, 0.1047, 0.111492, 0.029852, 0.374079, 0.086194, 0.100125, 0.039705, 0.022245, 0.379764, 0.083111, 0.084105, 0.082388, 0.070948, 0.058089, 0.047066]"
CCOC(=O)c1sc(C)c2c1NC(C)(c1cccs1)NC2=O,"[-0.362738, 0.125319, -0.289873, 0.578525, -0.560175, -0.315921, 0.046529, 0.154697, -0.37223, -0.237079, 0.260058, -0.399626, 0.429245, -0.439424, -0.098785, -0.150093, -0.120574, -0.184944, 0.087017, -0.485545, 0.571642, -0.576338, 0.113886, 0.113882, 0.115358, 0.061715, 0.064504, 0.133626, 0.145781, 0.142444, 0.304917, 0.13492, 0.142868, 0.131937, 0.131453, 0.127876, 0.152943, 0.322204]"
CN1c2ccc(N)cc2NCC12CC(C)(C)NC(C)(C)C2,"[-0.217307, -0.203215, 0.049784, -0.171441, -0.268575, 0.290457, -0.689565, -0.350055, 0.171574, -0.382298, -0.057449, 0.224824, -0.268655, 0.362313, -0.417156, -0.417473, -0.518253, 0.348314, -0.404236, -0.421738, -0.272719, 0.110413, 0.087389, 0.097172, 0.106051, 0.113394, 0.314627, 0.316175, 0.126882, 0.272299, 0.058612, 0.078657, 0.079243, 0.099558, 0.110146, 0.108751, 0.115487, 0.105583, 0.102601, 0.108339, 0.247617, 0.10774, 0.111061, 0.113967, 0.113624, 0.113618, 0.109434, 0.093243, 0.091187]"
C=C(C)COc1ccc([C@@H]2NC(=O)c3ccccc3O2)cc1OC,"[-0.415199, 0.173727, -0.379497, 0.016525, -0.203901, 0.159746, -0.225932, -0.109402, -0.008817, 0.314867, -0.4926, 0.559531, -0.577203, -0.178025, -0.05964, -0.137703, -0.048565, -0.218168, 0.266793, -0.289275, -0.232639, 0.153001, -0.227594, -0.133031, 0.140379, 0.140711, 0.117501, 0.123432, 0.118847, 0.079485, 0.081201, 0.12447, 0.11637, 0.03703, 0.329789, 0.113959, 0.111111, 0.108108, 0.136396, 0.135945, 0.087558, 0.103898, 0.08681]"
Cc1nnc(N(C)C2CCCN(C)C2)c(CN)c1C,"[-0.394263, 0.202275, -0.250909, -0.242468, 0.228235, -0.196412, -0.221789, 0.10567, -0.174148, -0.139395, -0.025732, -0.169426, -0.233522, -0.085245, -0.068765, 0.048351, -0.681491, 0.062218, -0.366614, 0.126707, 0.126096, 0.126913, 0.109668, 0.084263, 0.105219, 0.048124, 0.086223, 0.081819, 0.073629, 0.071971, 0.068704, 0.035099, 0.09622, 0.076042, 0.102054, 0.068423, 0.053424, 0.071954, 0.067634, 0.282786, 0.260639, 0.127279, 0.127719, 0.124818]"
CCn1ncnc1CN(C)C(C)Cc1cc(C)ccn1,"[-0.346814, 0.010702, 0.107372, -0.362775, 0.140839, -0.485893, 0.251117, -0.110022, -0.175133, -0.221624, 0.167227, -0.386572, -0.270189, 0.282062, -0.268051, 0.215421, -0.380499, -0.234834, 0.101489, -0.401007, 0.109534, 0.113641, 0.117316, 0.069269, 0.088312, 0.117255, 0.085846, 0.094386, 0.105478, 0.10354, 0.085189, 0.037077, 0.113446, 0.117265, 0.11413, 0.098369, 0.100493, 0.121154, 0.126849, 0.124192, 0.121652, 0.122391, 0.080398]"
Cc1ccc(S(=O)(=O)NC(=O)n2ccc(=O)[nH]c2=O)cc1,"[-0.393186, 0.209002, -0.151838, -0.055969, -0.150836, 1.20261, -0.564449, -0.572226, -0.595237, 0.717816, -0.53848, -0.287787, 0.132226, -0.35222, 0.606353, -0.582749, -0.482807, 0.682908, -0.592812, -0.063567, -0.14593, 0.138277, 0.132044, 0.131001, 0.134411, 0.131121, 0.365861, 0.136505, 0.17426, 0.371824, 0.130671, 0.133203]"
Cc1c(N(C)C(=O)CNC(C)C)c2ccccc2n1C,"[-0.37982, 0.13209, -0.035701, -0.115016, -0.215003, 0.486863, -0.554603, -0.116847, -0.454455, 0.248225, -0.384552, -0.400147, -0.06417, -0.129063, -0.137002, -0.113355, -0.190645, 0.102719, -0.029758, -0.21018, 0.134776, 0.122973, 0.134412, 0.123264, 0.103169, 0.104599, 0.079938, 0.080653, 0.239256, 0.037475, 0.111423, 0.103423, 0.104897, 0.11037, 0.113172, 0.103262, 0.10298, 0.099797, 0.099977, 0.10989, 0.121657, 0.117508, 0.101549]"
CCc1oc(C(=O)OC)cc1Cn1cc(Cl)c(=O)[nH]c1=O,"[-0.320648, -0.149223, 0.210899, -0.162803, 0.041528, 0.532203, -0.525112, -0.243237, -0.125774, -0.199722, -0.0814, -0.027125, -0.116537, 0.022249, -0.0895, -0.080008, 0.538925, -0.526556, -0.468115, 0.632844, -0.579208, 0.104606, 0.112904, 0.112523, 0.096513, 0.112377, 0.105246, 0.111805, 0.105064, 0.163907, 0.093218, 0.117801, 0.128745, 0.351613]"
CC1CN(C(=O)c2ccccc2C(=O)c2ncc[nH]2)CC(C)O1,"[-0.393905, 0.225526, -0.098199, -0.150962, 0.467947, -0.56998, -0.031282, -0.118832, -0.074546, -0.094485, -0.097974, -0.032071, 0.356543, -0.444721, 0.174455, -0.374339, -0.03712, -0.025193, -0.23519, -0.112972, 0.219306, -0.39118, -0.335614, 0.118539, 0.117776, 0.118906, 0.032289, 0.087976, 0.105057, 0.114529, 0.106548, 0.111162, 0.110781, 0.123276, 0.133573, 0.327059, 0.093267, 0.086963, 0.030088, 0.120253, 0.118003, 0.118743]"
O=C1COc2c(cc(Cl)cc2C(F)(F)F)N1,"[-0.538282, 0.554852, -0.076579, -0.198641, 0.156724, 0.158454, -0.236408, 0.157271, -0.122388, -0.16129, -0.204384, 0.782116, -0.240419, -0.250637, -0.254897, -0.403265, 0.13136, 0.111356, 0.150619, 0.139111, 0.345326]"
Fc1c(=O)n(C2OCc3c(cccc3)NC2)c(=O)[nH]c1,"[-0.119912, 0.043905, 0.445907, -0.476853, -0.285111, 0.277715, -0.31389, 0.044426, -0.040019, 0.189835, -0.207316, -0.08926, -0.129008, -0.134648, -0.419526, -0.079904, 0.638749, -0.574635, -0.368628, 0.000764, 0.051126, 0.06338, 0.085067, 0.114539, 0.104512, 0.102312, 0.103517, 0.27952, 0.090666, 0.102897, 0.352414, 0.147457]"
CNc1nc2c(c3nn(CC(=O)O)c(=O)n13)CCC2,"[-0.15757, -0.341843, 0.516663, -0.534306, 0.255907, -0.143888, 0.291133, -0.406409, -0.035394, -0.182846, 0.677232, -0.532637, -0.545602, 0.5508, -0.541942, -0.276792, -0.126753, -0.111044, -0.189977, 0.111954, 0.096871, 0.106217, 0.310716, 0.140576, 0.145305, 0.426935, 0.078784, 0.079529, 0.073417, 0.072677, 0.095888, 0.096398]"
COc1c(Br)cc(Cl)cc1NC(=O)C(C)CN,"[-0.132119, -0.228375, 0.092234, 0.040746, -0.085119, -0.223981, 0.176951, -0.120135, -0.254916, 0.194226, -0.412918, 0.547968, -0.502539, -0.106314, -0.342686, 0.044139, -0.683204, 0.094296, 0.093409, 0.113442, 0.142956, 0.149025, 0.285293, 0.082899, 0.11131, 0.101963, 0.114059, 0.077047, 0.05756, 0.286022, 0.286763]"
Cc1ccccc1-n1nccc1NS(=O)(=O)c1c(F)cccc1F,"[-0.3709, 0.099979, -0.148495, -0.083191, -0.089329, -0.14236, 0.072998, 0.047903, -0.318564, 0.009061, -0.306618, 0.248823, -0.569223, 1.208016, -0.560153, -0.539222, -0.370822, 0.343801, -0.132088, -0.246348, 0.014239, -0.247268, 0.344373, -0.133311, 0.129341, 0.121313, 0.131341, 0.112901, 0.107598, 0.107275, 0.111213, 0.122539, 0.161747, 0.329454, 0.156764, 0.121966, 0.155244]"
O=C1O[C@H]2C[C@]13[C@@H]([C@]1(C(=O)O[C@H](c4cocc4)C1)C(=C)CC3)CC2,"[-0.491443, 0.564145, -0.322075, 0.206427, -0.260838, -0.001514, -0.031299, -0.034808, 0.575463, -0.502571, -0.308933, 0.21169, -0.05464, -0.019999, -0.127363, 0.027461, -0.254821, -0.24274, 0.126043, -0.37492, -0.171524, -0.157548, -0.167514, -0.198564, 0.060143, 0.112776, 0.10643, 0.066743, 0.06657, 0.122853, 0.115688, 0.147664, 0.100179, 0.109176, 0.133049, 0.142179, 0.082614, 0.099331, 0.085396, 0.09196, 0.0965, 0.089427, 0.089597, 0.093609]"
Clc1ccc(/C=C(/C(=O)OC)CSC#N)cc1,"[-0.139109, 0.153856, -0.147736, -0.099931, 0.08622, -0.092702, -0.077055, 0.559888, -0.519344, -0.251596, -0.127117, -0.163716, 0.066114, 0.205844, -0.397103, -0.118544, -0.157873, 0.130574, 0.119221, 0.124856, 0.105824, 0.106513, 0.114055, 0.150325, 0.122403, 0.117288, 0.128843]"
N=C(N)c1ccc(-c2ccc3c(c2)CCCC3)[nH]c1=O,"[-0.776751, 0.517505, -0.686132, -0.199571, -0.011753, -0.255665, 0.244965, 0.006106, -0.143446, -0.144896, 0.065879, 0.068331, -0.181607, -0.162109, -0.122506, -0.122223, -0.165516, -0.353839, 0.522841, -0.590954, 0.297761, 0.317379, 0.334664, 0.122956, 0.130642, 0.113153, 0.111986, 0.109583, 0.08518, 0.083037, 0.071017, 0.072305, 0.072521, 0.071024, 0.084293, 0.08337, 0.330469]"
C=C(Cc1ccccc1)c1nc(C)c(CCO)s1,"[-0.328105, 0.099316, -0.216845, 0.118697, -0.150511, -0.096697, -0.112806, -0.093079, -0.153168, 0.136436, -0.393035, 0.213764, -0.376318, -0.059601, -0.170605, 0.123597, -0.557346, -0.020824, 0.135502, 0.13832, 0.100076, 0.098514, 0.107058, 0.102595, 0.103314, 0.09999, 0.107737, 0.122716, 0.13364, 0.120479, 0.104191, 0.102093, 0.044294, 0.043543, 0.373069]"
COc1cc(N2CCCC3(CCC(=O)N3C)C2)ncn1,"[-0.125863, -0.217954, 0.460043, -0.429231, 0.382357, -0.160362, -0.025641, -0.141924, -0.205661, 0.200934, -0.186926, -0.253838, 0.514616, -0.593624, -0.160852, -0.20809, -0.107566, -0.463931, 0.290549, -0.508805, 0.100099, 0.107815, 0.100488, 0.152911, 0.076086, 0.085564, 0.080764, 0.079156, 0.084416, 0.096575, 0.086094, 0.089973, 0.115334, 0.116738, 0.115853, 0.098885, 0.100917, 0.095186, 0.079917, 0.078998]"
CNC(=O)n1ccc(-c2sc(SC)c3c2CC(C)(C)CC3=O)n1,"[-0.150427, -0.385071, 0.607273, -0.550492, 0.024672, -0.060198, -0.253976, 0.177337, -0.089014, 0.072761, -0.026956, 0.008346, -0.340562, -0.155841, 0.064521, -0.211351, 0.244983, -0.38596, -0.393266, -0.314613, 0.469695, -0.487844, -0.312536, 0.097366, 0.10372, 0.124144, 0.314862, 0.138182, 0.146012, 0.144101, 0.140848, 0.146117, 0.093398, 0.095761, 0.113479, 0.105971, 0.113479, 0.111247, 0.107433, 0.1132, 0.120233, 0.118967]"
s1c2c(nc1C1=CC(=O)C=CC1(OC)OC)cccc2,"[0.001582, -0.013997, 0.181455, -0.373643, 0.191062, -0.019136, -0.208666, 0.480759, -0.464509, -0.202766, -0.139911, 0.391003, -0.291576, -0.119391, -0.275479, -0.126529, -0.149334, -0.1002, -0.092826, -0.129763, 0.145722, 0.140591, 0.134871, 0.085677, 0.089417, 0.107397, 0.089418, 0.083893, 0.11567, 0.127045, 0.109859, 0.111277, 0.121027]"
CCOC(=O)C=c1sc(=C(C#N)C(C)=O)[nH]c1=O,"[-0.367281, 0.122395, -0.277949, 0.608355, -0.525592, -0.233193, -0.025617, 0.0744, 0.18112, -0.218257, 0.299386, -0.440075, 0.549143, -0.488577, -0.447382, -0.36687, 0.545837, -0.478258, 0.117902, 0.118284, 0.11921, 0.072334, 0.072672, 0.16201, 0.138912, 0.165084, 0.173911, 0.348095]"
CC(C)c1c(N)nc(C2(N)CCCCC2)[nH]c1=O,"[-0.369463, 0.151608, -0.366004, -0.310697, 0.435313, -0.641764, -0.512696, 0.344622, 0.229365, -0.708716, -0.191752, -0.112564, -0.121349, -0.116547, -0.188834, -0.423415, 0.534806, -0.587789, 0.114863, 0.098403, 0.099754, 0.038503, 0.100363, 0.097298, 0.113446, 0.342057, 0.327227, 0.292587, 0.28946, 0.089876, 0.079334, 0.070637, 0.068708, 0.063405, 0.062698, 0.069563, 0.060982, 0.086893, 0.080139, 0.309682]"
CC(=O)C1C2C3COC(O3)C(=O)C2C2C=CC3C=CC=CC3N12,"[-0.472578, 0.521308, -0.495314, -0.045328, -0.086415, 0.142594, -0.009476, -0.314294, 0.230261, -0.323399, 0.392375, -0.432175, -0.158583, 0.126127, -0.167859, -0.126088, -0.005877, -0.121999, -0.111778, -0.109801, -0.154474, 0.111689, -0.257632, 0.153549, 0.148502, 0.146255, 0.069551, 0.090789, 0.08861, 0.090136, 0.083585, 0.083268, 0.101822, 0.05581, 0.112587, 0.100077, 0.071663, 0.098401, 0.104779, 0.104819, 0.10581, 0.058702]"
Cc1ccc(C(=O)Nc2c(N3CCOCC3)nc(N)[nH]c2=O)cc1,"[-0.377132, 0.164045, -0.157217, -0.098137, -0.055134, 0.537064, -0.547384, -0.399962, -0.153997, 0.316388, -0.133259, -0.063124, 0.046336, -0.307905, 0.043329, -0.061707, -0.580717, 0.621551, -0.695547, -0.463456, 0.504979, -0.580434, -0.11395, -0.163512, 0.120053, 0.120438, 0.117504, 0.113499, 0.113084, 0.292775, 0.073076, 0.093726, 0.07255, 0.053183, 0.054117, 0.081873, 0.092486, 0.066873, 0.355964, 0.346631, 0.333953, 0.106736, 0.110361]"
CCC(C)C12CN(C(C)=O)CC(C)(CN(C(C)=O)C1)C2=O,"[-0.327346, -0.108243, 0.036869, -0.372237, -0.03861, -0.070344, -0.186706, 0.572537, -0.472921, -0.578174, -0.073468, 0.045361, -0.377686, -0.072744, -0.188093, 0.568017, -0.472248, -0.569193, -0.07786, 0.397501, -0.400351, 0.106144, 0.098965, 0.101891, 0.07143, 0.066423, 0.0646, 0.108343, 0.111823, 0.092862, 0.079154, 0.085383, 0.14788, 0.152915, 0.145476, 0.109681, 0.072828, 0.122717, 0.110208, 0.119648, 0.093921, 0.080368, 0.148037, 0.151738, 0.146676, 0.103119, 0.073709]"
CN(C)c1ccc2[nH]c3c(C(=O)O)cc(=O)c(=O)c=3oc2c1,"[-0.22825, -0.061414, -0.224732, 0.20526, -0.224553, -0.140636, 0.086603, -0.271449, 0.158139, -0.094623, 0.652891, -0.538503, -0.521545, -0.135501, 0.362552, -0.399806, 0.224558, -0.466459, -0.040495, -0.172649, 0.21313, -0.309049, 0.111337, 0.09868, 0.115727, 0.104762, 0.11681, 0.09624, 0.114308, 0.130073, 0.318139, 0.431827, 0.144108, 0.144519]"
O=c1[nH]nc(COc2ccccc2)c2nnn(Cc3ccccc3)c12,"[-0.543935, 0.475346, -0.199196, -0.196716, 0.134952, 0.017139, -0.245444, 0.265063, -0.2483, -0.06799, -0.144933, -0.074052, -0.218853, 0.058422, -0.243041, -0.105945, 0.154218, -0.095205, 0.071478, -0.143064, -0.092652, -0.097098, -0.088716, -0.144624, -0.06292, 0.317111, 0.088687, 0.089527, 0.121076, 0.105939, 0.103032, 0.10426, 0.131644, 0.116268, 0.119204, 0.10656, 0.107393, 0.104352, 0.104612, 0.116401]"
N#Cc1csc(CCNC(=O)c2ccccc2)n1,"[-0.419103, 0.269837, 0.164186, -0.214263, 0.097955, 0.217134, -0.215243, 0.055721, -0.415291, 0.521722, -0.564399, -0.04713, -0.121773, -0.092732, -0.083301, -0.097324, -0.098027, -0.365788, 0.183171, 0.122348, 0.114962, 0.085176, 0.070639, 0.286232, 0.10636, 0.105961, 0.106199, 0.110718, 0.116053]"
Nc1ccc(Cl)n2c(-c3ccccc3F)nnc12,"[-0.626725, 0.23713, -0.225461, -0.186794, 0.177565, -0.088986, -0.073424, 0.213086, -0.11363, -0.087116, -0.11885, -0.056134, -0.225241, 0.267709, -0.153108, -0.265314, -0.298858, 0.166713, 0.345024, 0.337842, 0.137589, 0.14701, 0.121884, 0.111485, 0.112541, 0.14406]"
C[C@@H]1CN2C[C@H]3CC[C@@]4(O)CC(=O)C5=C4[C@@]4(CC5)C(=O)[C@@H]1C[C@@H]2[C@@]34C,"[-0.368301, 0.041864, -0.064015, -0.256893, -0.081046, -0.024472, -0.134009, -0.23099, 0.336054, -0.588014, -0.378488, 0.473009, -0.52657, -0.081147, 0.02785, -0.030597, -0.1658, -0.138656, 0.430368, -0.477851, -0.118548, -0.212159, 0.072584, 0.083583, -0.389625, 0.10782, 0.112222, 0.108105, 0.051066, 0.060151, 0.079913, 0.070479, 0.05804, 0.067239, 0.077024, 0.069258, 0.096159, 0.09583, 0.400312, 0.137794, 0.130205, 0.091799, 0.102122, 0.093169, 0.101369, 0.108536, 0.097052, 0.098677, 0.043167, 0.115885, 0.113335, 0.115144]"
Cn1cnc(S(=O)(=O)Oc2ccccc2Cl)c1Cl,"[-0.230678, 0.032763, 0.100451, -0.351992, -0.131375, 1.198973, -0.559706, -0.502558, -0.36147, 0.197756, -0.179629, -0.088517, -0.087015, -0.145322, 0.049774, -0.076485, 0.131196, -0.018182, 0.123204, 0.127496, 0.141084, 0.136878, 0.137913, 0.111838, 0.115451, 0.128153]"
Cc1cn(C2CC(O)C(CO)O2)c(=O)n(C)c1=O,"[-0.339614, -0.081994, 0.011638, -0.195755, 0.303396, -0.299366, 0.214533, -0.567201, 0.109232, 0.049672, -0.543396, -0.339757, 0.571822, -0.58479, -0.192051, -0.198364, 0.47527, -0.533026, 0.118488, 0.119967, 0.11984, 0.112048, 0.072524, 0.117157, 0.124099, 0.043817, 0.382254, 0.061215, 0.058828, 0.078987, 0.37466, 0.120015, 0.122402, 0.113451]"
O=C(O)CNCC1=NC(=O)C(c2ccccc2)S1,"[-0.552074, 0.689092, -0.559912, -0.137538, -0.39174, -0.051113, 0.295663, -0.474898, 0.583469, -0.46089, -0.153855, 0.083409, -0.145406, -0.087229, -0.09919, -0.082968, -0.141138, -0.081461, 0.433662, 0.098212, 0.116176, 0.237332, 0.109653, 0.081544, 0.142399, 0.113443, 0.107288, 0.106988, 0.108513, 0.112569]"
CC(O)c1ccc(N2CCN(C)C(=O)C2)cc1Cl,"[-0.418449, 0.284861, -0.583824, -0.059778, -0.109233, -0.194626, 0.19852, -0.171724, -0.05665, -0.049362, -0.129197, -0.214958, 0.493943, -0.576558, -0.152261, -0.269987, 0.137205, -0.121069, 0.120503, 0.123565, 0.110945, 0.049612, 0.367012, 0.111498, 0.116221, 0.071625, 0.093503, 0.073162, 0.086143, 0.121157, 0.102037, 0.105006, 0.096007, 0.117718, 0.127435]"
CCc1ccc(C(CO)CN2CCOCC2)nc1,"[-0.325135, -0.113422, 0.052439, -0.10471, -0.179392, 0.22673, -0.11072, 0.100568, -0.543615, -0.06053, -0.200393, -0.071818, 0.044516, -0.311736, 0.050228, -0.072194, -0.385951, 0.042438, 0.102205, 0.102845, 0.103348, 0.078018, 0.078131, 0.111425, 0.114619, 0.07006, 0.046956, 0.068322, 0.369959, 0.070728, 0.050225, 0.088069, 0.065894, 0.047214, 0.063082, 0.049236, 0.071449, 0.060432, 0.067111, 0.083367]"
C[C@@H]1CNC[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1,"[-0.360559, 0.043618, -0.027496, -0.432225, -0.012765, -0.135886, 0.410064, -0.499168, 0.27382, -0.263102, 0.010487, -0.287732, 0.056139, 0.124073, -0.22204, 0.072555, -0.318378, 0.083597, -0.227113, 0.567422, -0.567978, -0.420179, 0.108934, 0.109265, 0.107347, 0.055018, 0.077277, 0.064458, 0.235186, 0.08201, 0.072892, 0.096829, 0.131879, 0.068024, 0.105484, 0.096484, 0.066711, 0.03834, 0.040618, 0.062677, 0.101056, 0.100854, 0.311506]"
O=C(N1N=C(c2cnc(C)cc2)OC1(c1ccc(C(=O)C)cc1)C)C,"[-0.515427, 0.577118, -0.144652, -0.344102, 0.339683, -0.060646, 0.096362, -0.38245, 0.33326, -0.412755, -0.203267, -0.054402, -0.305262, 0.378322, -0.012291, -0.100673, -0.089166, -0.038302, 0.523036, -0.48461, -0.476896, -0.105307, -0.117207, -0.455255, -0.480178, 0.097482, 0.132153, 0.132616, 0.129508, 0.131543, 0.123783, 0.116389, 0.117384, 0.142558, 0.147868, 0.154724, 0.114456, 0.11579, 0.148469, 0.143502, 0.137146, 0.148989, 0.14248, 0.158225]"
NC(=O)N1CC(c2ccccc2)C2(CCN(c3cccnc3)C2=O)C1,"[-0.74163, 0.686228, -0.637344, -0.234419, -0.047943, -0.058312, 0.076948, -0.143395, -0.087762, -0.108799, -0.093833, -0.150353, 0.00664, -0.193247, -0.012943, -0.170368, 0.153513, -0.134109, -0.130926, 0.069693, -0.330645, -0.008233, 0.465475, -0.517345, -0.056034, 0.335065, 0.360307, 0.065014, 0.085926, 0.082207, 0.105607, 0.105247, 0.104802, 0.104938, 0.101951, 0.087576, 0.101012, 0.075671, 0.084043, 0.133747, 0.121887, 0.08551, 0.091723, 0.085813, 0.0811]"
O=c1n([C@@H]2O[C@H](CO)[C@@H](n3nncc3C3CC3)C2)cc(C)c(=O)[nH]1,"[-0.59161, 0.640475, -0.200524, 0.305919, -0.325157, 0.113455, 0.063597, -0.521149, 0.049313, 0.049663, -0.156546, -0.225001, -0.140683, 0.095401, -0.056983, -0.217557, -0.230627, -0.274944, 0.023693, -0.079278, -0.339903, 0.540134, -0.539595, -0.487922, 0.072299, 0.057162, 0.064049, 0.075321, 0.360986, 0.067766, 0.152632, 0.101853, 0.119515, 0.118922, 0.118849, 0.116815, 0.126259, 0.130338, 0.101233, 0.119822, 0.122588, 0.123216, 0.3562]"
FCC1OC2(CCN(Cc3ccc(F)cc3)CC2)c2ccccc21,"[-0.197043, 0.052507, 0.12783, -0.355259, 0.280026, -0.231549, -0.009328, -0.21355, -0.070999, 0.061329, -0.121578, -0.23251, 0.294175, -0.172848, -0.232467, -0.100216, -0.022736, -0.234938, -0.021766, -0.130197, -0.098281, -0.104135, -0.130066, -0.004649, 0.067419, 0.063018, 0.06386, 0.095177, 0.10069, 0.045511, 0.058946, 0.050173, 0.077341, 0.10878, 0.137999, 0.140312, 0.107175, 0.073978, 0.059049, 0.084423, 0.106722, 0.1045, 0.103957, 0.106055, 0.113163]"
CCn1c(=O)n(Cc2ccco2)c(=O)c2sc3ccccc3c12,"[-0.357782, 0.026051, -0.14869, 0.574014, -0.559327, -0.23428, -0.069632, 0.192283, -0.247162, -0.205601, 0.020293, -0.162902, 0.505952, -0.513735, -0.245366, 0.059344, 0.025759, -0.129923, -0.075026, -0.104122, -0.112479, -0.015072, 0.153104, 0.108796, 0.122674, 0.120195, 0.097941, 0.078747, 0.111047, 0.121461, 0.156209, 0.141245, 0.113219, 0.124853, 0.110974, 0.112102, 0.104834]"
COc1ccc(S(=O)(=O)Oc2cc(C)nn3cnnc23)cc1,"[-0.135921, -0.193226, 0.302553, -0.196933, -0.029017, -0.165264, 1.201891, -0.553164, -0.541622, -0.367626, 0.277543, -0.306257, 0.326158, -0.403393, -0.32277, 0.152899, 0.028128, -0.240375, -0.277076, 0.118402, -0.029017, -0.233519, 0.103675, 0.118434, 0.104229, 0.146232, 0.122974, 0.163108, 0.137619, 0.139285, 0.139246, 0.147326, 0.130607, 0.134871]"
CC1=CCC(=O)Nc2c1cnn2-c1cc(Cl)ccc1Cl,"[-0.364767, 0.128089, -0.176131, -0.247458, 0.606076, -0.558624, -0.434136, 0.220326, -0.147955, -0.016767, -0.314624, 0.01978, 0.112756, -0.194671, 0.162955, -0.118711, -0.129771, -0.116355, 0.068734, -0.074065, 0.119924, 0.119937, 0.116528, 0.104396, 0.115338, 0.127942, 0.310162, 0.128576, 0.156164, 0.138851, 0.137501]"
Cn1c(CN2C(=O)c3ccccc3CS2(=O)=O)cc(=O)n(C)c1=O,"[-0.233053, -0.111018, 0.229243, -0.060664, -0.339065, 0.50687, -0.494813, -0.112242, -0.069712, -0.094397, -0.061876, -0.141185, 0.116726, -0.361925, 1.175999, -0.545913, -0.547079, -0.420519, 0.535866, -0.551121, -0.182351, -0.203175, 0.564574, -0.565244, 0.136325, 0.121515, 0.118029, 0.107657, 0.140866, 0.120728, 0.117528, 0.114668, 0.121011, 0.171903, 0.182662, 0.158765, 0.113462, 0.118545, 0.12241]"
C=C(C)[C@H](O)COc1ccc2c(OC)c3ccoc3nc2c1OC,"[-0.386781, 0.132694, -0.380371, 0.176308, -0.564348, -0.017519, -0.214199, 0.17186, -0.223163, -0.101341, -0.109358, 0.237149, -0.169312, -0.12854, -0.174182, -0.233764, 0.052704, -0.189221, 0.38574, -0.460687, 0.145944, 0.060325, -0.217724, -0.122962, 0.135748, 0.135516, 0.132463, 0.118718, 0.111566, 0.072261, 0.37674, 0.080441, 0.070631, 0.125214, 0.11072, 0.110075, 0.114077, 0.105607, 0.137946, 0.125021, 0.086333, 0.077834, 0.103837]"
CCc1noc(CC)c1C(=O)Nc1ccc2c(c1)NC(=O)C(C)O2,"[-0.315893, -0.128521, 0.224126, -0.281149, -0.071091, 0.240025, -0.15237, -0.309593, -0.308137, 0.574581, -0.52001, -0.419649, 0.247641, -0.200328, -0.175871, 0.148794, 0.140289, -0.298541, -0.397948, 0.511214, -0.557874, 0.137281, -0.397756, -0.26208, 0.106006, 0.104034, 0.104157, 0.103427, 0.10098, 0.099178, 0.10853, 0.109562, 0.109716, 0.111378, 0.29224, 0.129904, 0.138746, 0.137929, 0.338725, 0.088663, 0.122753, 0.134866, 0.132071]"
Cc1ccc(S(=O)(=O)Cc2[nH]c(=O)[nH]c2C)cc1,"[-0.382508, 0.187724, -0.155614, -0.07425, -0.12453, 1.074325, -0.590593, -0.589482, -0.352984, 0.078566, -0.448461, 0.66788, -0.656857, -0.43453, 0.163848, -0.379306, -0.077692, -0.15344, 0.122943, 0.125144, 0.126983, 0.119016, 0.117712, 0.156896, 0.151006, 0.353393, 0.341047, 0.133586, 0.125934, 0.134447, 0.120222, 0.119572]"
CCn1c(-c2ccccc2)ccc1C(O)C(F)(F)F,"[-0.354336, 0.026931, -0.048903, 0.085434, 0.049927, -0.137304, -0.096537, -0.099953, -0.093761, -0.133068, -0.253738, -0.233089, 0.050823, 0.021483, -0.521584, 0.722143, -0.259299, -0.251228, -0.233627, 0.113535, 0.110962, 0.115771, 0.07948, 0.079974, 0.11191, 0.105498, 0.103938, 0.103796, 0.10815, 0.133719, 0.131116, 0.082239, 0.379597]"
CNC(=O)CN1c2ccccc2C(=O)N(C)C1c1sccc1C,"[-0.175757, -0.370523, 0.533027, -0.577399, -0.149872, -0.185955, 0.18616, -0.190746, -0.056288, -0.139593, -0.075574, -0.157657, 0.477947, -0.558926, -0.189487, -0.200356, 0.18679, -0.151505, 0.100957, -0.181315, -0.185746, 0.115376, -0.364243, 0.116975, 0.097827, 0.087947, 0.308465, 0.098044, 0.125797, 0.119696, 0.105857, 0.102779, 0.113349, 0.12564, 0.102847, 0.099673, 0.0675, 0.152668, 0.129259, 0.122113, 0.109352, 0.124896]"
C=CCCN1C[C@@H]2CN(CCCC)C[C@H](C1)C2(C)C,"[-0.37619, -0.008425, -0.15485, -0.027679, -0.182177, -0.053735, -0.053152, -0.043031, -0.195369, -0.034158, -0.151001, -0.07014, -0.328026, -0.056299, -0.052175, -0.043897, 0.18954, -0.384352, -0.386759, 0.13314, 0.129576, 0.082996, 0.087738, 0.081119, 0.067355, 0.040206, 0.047427, 0.053745, 0.064568, 0.033621, 0.062065, 0.064844, 0.037222, 0.068464, 0.073494, 0.061997, 0.062028, 0.098657, 0.093914, 0.096796, 0.051291, 0.048145, 0.062813, 0.06463, 0.034606, 0.097639, 0.103862, 0.10272, 0.104725, 0.097278, 0.103197]"
O=C(O)Cn1nc2cc(Sc3ccccc3)ncn2c1=O,"[-0.534113, 0.679254, -0.544277, -0.189072, -0.032687, -0.398704, 0.31915, -0.286504, 0.227618, -0.079789, 0.068116, -0.132356, -0.087391, -0.089105, -0.088665, -0.119832, -0.370196, 0.267746, -0.180021, 0.538633, -0.531939, 0.428437, 0.146095, 0.147754, 0.169461, 0.11621, 0.109802, 0.104648, 0.111823, 0.114947, 0.114959]"
Cc1ccccc1C=Cc1nc2scc(C[C@@H](C)N)n2n1,"[-0.371951, 0.114957, -0.165119, -0.100508, -0.110578, -0.1402, 0.035058, -0.078301, -0.185923, 0.331232, -0.486515, 0.203249, 0.086276, -0.296746, 0.173074, -0.233497, 0.263172, -0.40903, -0.725517, 0.08744, -0.345498, 0.118418, 0.119938, 0.119068, 0.106794, 0.102839, 0.104999, 0.105533, 0.105237, 0.131382, 0.178546, 0.114638, 0.104114, 0.039821, 0.110307, 0.106248, 0.112972, 0.289384, 0.284687]"
CCCNS(=O)(=O)c1ccccc1SC(C)C(=O)O,"[-0.330465, -0.10781, 0.036053, -0.538966, 1.160269, -0.586662, -0.572121, -0.128332, -0.084219, -0.073523, -0.070358, -0.119001, 0.071638, -0.101966, -0.07168, -0.338561, 0.663988, -0.527296, -0.540577, 0.097067, 0.107811, 0.101318, 0.075602, 0.071827, 0.07605, 0.07029, 0.278742, 0.128354, 0.117306, 0.115358, 0.121833, 0.108181, 0.128498, 0.116236, 0.120276, 0.42484]"
CC(Nc1nc(N)nc(N)n1)C(=O)OC(CN)CON,"[-0.371921, 0.093197, -0.408254, 0.58187, -0.670576, 0.652461, -0.667889, -0.675191, 0.64738, -0.664859, -0.610184, 0.562043, -0.523692, -0.296147, 0.152483, 0.003712, -0.657698, -0.01999, -0.182436, -0.509371, 0.116941, 0.117397, 0.115935, 0.098203, 0.309027, 0.347206, 0.347424, 0.348328, 0.348059, 0.0668, 0.041266, 0.077153, 0.281072, 0.259481, 0.076892, 0.083741, 0.283301, 0.246836]"
COc1ccc2c(c1)S(=O)(=O)NC(NC(C)(C)CO)=N2,"[-0.130525, -0.213519, 0.25035, -0.197268, -0.135949, 0.228323, -0.190467, -0.192113, 1.230573, -0.575627, -0.577942, -0.584933, 0.567506, -0.488174, 0.327599, -0.415624, -0.413066, 0.035173, -0.523342, -0.522885, 0.095152, 0.112073, 0.095987, 0.123174, 0.13163, 0.142021, 0.353094, 0.287424, 0.11374, 0.112717, 0.115104, 0.116102, 0.123704, 0.112171, 0.074707, 0.049889, 0.363222]"
CCOC(=O)C1CCc2[nH]c(C(C)(C)N)nc2C1,"[-0.366586, 0.12138, -0.282917, 0.592658, -0.561115, -0.107872, -0.134837, -0.168707, 0.080071, -0.334021, 0.23814, 0.320173, -0.403287, -0.396797, -0.714072, -0.502441, 0.107695, -0.181724, 0.116502, 0.116086, 0.11481, 0.066875, 0.065226, 0.090206, 0.080841, 0.084429, 0.090049, 0.081182, 0.317571, 0.115769, 0.114216, 0.124884, 0.12232, 0.114247, 0.115836, 0.28511, 0.286104, 0.101645, 0.090353]"
O=C1C2=C[C@](CO)(C)OO[C@]2(O)C(C)(C)C(=O)C1(C)C,"[-0.447612, 0.420376, -0.17961, -0.103828, 0.263305, 0.042701, -0.517406, -0.421027, -0.19347, -0.185107, 0.395384, -0.568425, 0.028804, -0.365646, -0.368328, 0.417989, -0.424586, 0.01138, -0.36389, -0.356765, 0.133251, 0.064419, 0.092651, 0.371622, 0.126445, 0.137236, 0.131491, 0.401143, 0.117627, 0.117671, 0.117847, 0.131849, 0.115797, 0.129924, 0.118915, 0.118852, 0.116121, 0.119174, 0.12694, 0.126789]"
COc1cccc(-c2cnc(N(C)C)c(C#N)c2)c1,"[-0.131221, -0.215804, 0.271762, -0.251156, -0.054644, -0.192693, 0.092554, -0.025682, 0.097714, -0.389541, 0.292529, -0.045127, -0.224265, -0.22015, -0.1018, 0.286231, -0.471276, -0.084135, -0.272069, 0.096334, 0.095232, 0.109078, 0.117446, 0.105228, 0.109044, 0.092019, 0.10839, 0.1088, 0.123215, 0.110339, 0.105838, 0.10017, 0.126478, 0.131161]"
Nc1cnoc1Cc1ccccc1Br,"[-0.630678, 0.120286, -0.078975, -0.230488, -0.079729, 0.085708, -0.215889, 0.077437, -0.143725, -0.095229, -0.084532, -0.134926, 0.057403, -0.10774, 0.294325, 0.319366, 0.150829, 0.113943, 0.120314, 0.116064, 0.109068, 0.11436, 0.122808]"
Cc1nc(NC(CO)COCc2ccccc2)c2ccsc2n1,"[-0.429438, 0.49329, -0.540145, 0.401322, -0.383931, 0.076577, 0.068484, -0.536017, 0.005035, -0.276164, 0.01226, 0.056858, -0.139965, -0.079991, -0.098048, -0.092582, -0.136543, -0.140058, -0.134877, -0.180814, 0.04639, 0.200014, -0.498708, 0.138495, 0.137704, 0.132488, 0.295585, 0.048343, 0.05652, 0.079151, 0.373818, 0.069701, 0.068601, 0.066978, 0.081, 0.105786, 0.103679, 0.103553, 0.106764, 0.106397, 0.090243, 0.142246]"
CN(C)C1CCC2(CC1)OC(C)(c1ccccc1)c1ccccc12,"[-0.229334, -0.173084, -0.22833, 0.117984, -0.173139, -0.197065, 0.276764, -0.201529, -0.169251, -0.363797, 0.277827, -0.416413, 0.027996, -0.136553, -0.095062, -0.11135, -0.098447, -0.139831, -0.017309, -0.125595, -0.105321, -0.104729, -0.119838, -0.017089, 0.097336, 0.099199, 0.072177, 0.100307, 0.093956, 0.074046, 0.017901, 0.067531, 0.083649, 0.091401, 0.088978, 0.097078, 0.079038, 0.082678, 0.082937, 0.127669, 0.117531, 0.126227, 0.103014, 0.102075, 0.100179, 0.101879, 0.10216, 0.107305, 0.104648, 0.104621, 0.096975]"
O=S(=O)(Nc1nc(C2CC2)cs1)c1c(F)cccc1F,"[-0.531638, 1.209637, -0.547289, -0.52969, 0.343412, -0.471848, 0.22655, -0.055024, -0.225533, -0.228099, -0.320074, 0.040341, -0.363751, 0.34543, -0.130524, -0.2483, 0.013211, -0.244839, 0.346793, -0.131769, 0.349432, 0.100829, 0.112775, 0.115101, 0.114577, 0.114014, 0.161022, 0.157149, 0.120818, 0.157286]"
C/C(=C\CCCCCc1cccc2cncn12)C(=O)O,"[-0.361849, -0.066051, -0.069552, -0.125927, -0.119979, -0.12339, -0.120288, -0.203134, 0.183742, -0.222713, -0.084378, -0.177495, 0.114125, -0.126798, -0.414308, 0.051247, -0.006875, 0.637883, -0.584882, -0.549079, 0.135431, 0.1271, 0.125152, 0.102584, 0.092184, 0.082883, 0.077714, 0.069524, 0.074057, 0.074848, 0.079225, 0.065536, 0.098836, 0.10795, 0.137421, 0.117527, 0.135876, 0.128194, 0.116776, 0.420885]"
CC1=Nc2cc(N3CCN(C)CC3)c(F)cc2S(=O)(=O)C1,"[-0.42398, 0.40234, -0.428642, 0.223358, -0.250673, 0.098942, -0.129207, -0.047365, -0.041131, -0.183865, -0.229797, -0.051554, -0.050312, 0.198159, -0.138046, -0.191135, -0.196463, 1.126285, -0.601454, -0.60621, -0.406562, 0.141087, 0.138043, 0.138018, 0.128867, 0.094636, 0.070338, 0.068485, 0.062851, 0.102268, 0.074271, 0.098007, 0.089537, 0.062704, 0.062786, 0.082363, 0.156143, 0.17948, 0.177428]"
CNC(Cc1ccc(F)c(F)c1F)C(F)(F)F,"[-0.172665, -0.388972, -0.036166, -0.204232, -0.007666, -0.112419, -0.221887, 0.196643, -0.130045, 0.061677, -0.105324, 0.143323, -0.116642, 0.734029, -0.240957, -0.25833, -0.253914, 0.06939, 0.102461, 0.103495, 0.253932, 0.09994, 0.110302, 0.106248, 0.117534, 0.150244]"
OCC(c1ccccc1)n1cc(CCc2ccccc2)nn1,"[-0.529764, 0.06575, 0.010399, 0.036478, -0.129926, -0.086914, -0.096591, -0.08967, -0.150507, 0.120572, -0.183667, 0.148491, -0.162184, -0.165307, 0.10916, -0.162501, -0.097307, -0.116498, -0.096463, -0.157823, -0.292913, -0.14704, 0.369643, 0.08368, 0.057183, 0.088518, 0.105105, 0.109227, 0.103811, 0.106105, 0.110001, 0.153544, 0.094022, 0.097816, 0.082025, 0.091015, 0.105502, 0.101843, 0.102615, 0.10295, 0.109622]"
NCc1nccnc1Sc1cc(F)ccc1F,"[-0.685417, -0.000711, 0.165626, -0.313735, 0.053041, 0.052936, -0.309808, 0.116641, -0.083181, -0.026975, -0.235966, 0.287427, -0.164817, -0.191602, -0.179139, 0.241549, -0.149455, 0.287832, 0.286699, 0.079109, 0.090026, 0.106025, 0.109197, 0.156738, 0.155364, 0.152594]"
C#CCC(N)C(=O)NCc1cccc(C)c1Cl,"[-0.394044, 0.035844, -0.149267, 0.093973, -0.700001, 0.486344, -0.5602, -0.419202, 0.000105, 0.021531, -0.151346, -0.096444, -0.156412, 0.107941, -0.373672, 0.035319, -0.07892, 0.246264, 0.118971, 0.114537, 0.079076, 0.290986, 0.29999, 0.279478, 0.079826, 0.096093, 0.11059, 0.105877, 0.113187, 0.124646, 0.120495, 0.118434]"
COC(=O)c1c(O)c2cc(OC)ccc2n1-c1ccccc1,"[-0.123383, -0.24463, 0.557037, -0.537689, -0.152262, 0.220473, -0.440238, -0.100658, -0.24058, 0.242492, -0.223599, -0.13049, -0.214129, -0.15286, 0.130906, -0.09665, 0.181912, -0.15795, -0.080279, -0.112781, -0.083922, -0.171823, 0.10747, 0.101789, 0.103199, 0.401054, 0.129301, 0.108703, 0.093354, 0.093578, 0.120555, 0.120464, 0.118963, 0.104878, 0.103387, 0.102379, 0.122029]"
Cc1nc2c(Br)cn(C)n2c(=O)c1C(=O)O,"[-0.404091, 0.389246, -0.47961, 0.279479, -0.099811, -0.033602, -0.066777, 0.199112, -0.257746, -0.083566, 0.500973, -0.508965, -0.393383, 0.674339, -0.57917, -0.539947, 0.141248, 0.127728, 0.142477, 0.165426, 0.140435, 0.135768, 0.139526, 0.410911]"
Cn1c(=O)c2conc2n(-c2ccc(Cl)cc2)c1=O,"[-0.205378, -0.184745, 0.528033, -0.511152, -0.250354, 0.109633, -0.012226, -0.301071, 0.276979, -0.200429, 0.179401, -0.134332, -0.147238, 0.157977, -0.137987, -0.145069, -0.142308, 0.581953, -0.530948, 0.119938, 0.122698, 0.129488, 0.151312, 0.138708, 0.136672, 0.135961, 0.134486]"
O=S(=O)(NCC(O)C(F)(F)F)c1cccs1,"[-0.563266, 1.165556, -0.5613, -0.527773, -0.02656, 0.040875, -0.524492, 0.730517, -0.239804, -0.256368, -0.240451, -0.2307, -0.082311, -0.110859, -0.159461, 0.164125, 0.31718, 0.106294, 0.071137, 0.08798, 0.392478, 0.144127, 0.138535, 0.164542]"
S=C1N(CC=C)C(=O)n2c3c(c(OC)cc(OC)c3)cc21,"[-0.373469, 0.192627, -0.181559, -0.005243, -0.05251, -0.333039, 0.598503, -0.506659, -0.176034, 0.213879, -0.129909, 0.275395, -0.186052, -0.128279, -0.403747, 0.317541, -0.196291, -0.130038, -0.347363, -0.139997, 0.050519, 0.102003, 0.093463, 0.103476, 0.141312, 0.137308, 0.10128, 0.112955, 0.10185, 0.127089, 0.101439, 0.113021, 0.101112, 0.154828, 0.150588]"
CCn1c(C(N)C(C)(C)C)nc2cc(Cl)ccc12,"[-0.356989, 0.033049, -0.10727, 0.256842, 0.077731, -0.672268, 0.23633, -0.393855, -0.382582, -0.386518, -0.475336, 0.16382, -0.230528, 0.147207, -0.153681, -0.179132, -0.155585, 0.072635, 0.112065, 0.119061, 0.112572, 0.081324, 0.079156, 0.060113, 0.283786, 0.289123, 0.116802, 0.105636, 0.110278, 0.112377, 0.104354, 0.108712, 0.105316, 0.110326, 0.100975, 0.144719, 0.127551, 0.121888]"
S(=O)(=O)(c1ccc(NCC#CC)cc1)CCCS,"[1.082565, -0.597496, -0.598136, -0.169652, -0.051707, -0.227505, 0.26725, -0.374784, 0.098681, -0.203723, -0.031149, -0.284377, -0.21577, -0.062787, -0.307125, -0.100154, -0.09307, -0.268848, 0.11734, 0.11834, 0.287554, 0.085235, 0.083318, 0.134703, 0.135557, 0.136829, 0.12613, 0.119149, 0.132817, 0.130713, 0.087984, 0.08478, 0.095526, 0.11299, 0.148822]"
CC(C)C1CCC(N)C(N2CCOCC2(C)C)C1,"[-0.361423, 0.095772, -0.364759, 0.002295, -0.146637, -0.18744, 0.163136, -0.690901, 0.079492, -0.268592, -0.07549, 0.046323, -0.289484, -0.010881, 0.268591, -0.408434, -0.415147, -0.211187, 0.097667, 0.101171, 0.104283, 0.040511, 0.100094, 0.100157, 0.099257, 0.04202, 0.065838, 0.063554, 0.071719, 0.071012, 0.046155, 0.275171, 0.273472, 0.059634, 0.051045, 0.073412, 0.04667, 0.066546, 0.073381, 0.047094, 0.113836, 0.11464, 0.117261, 0.10261, 0.105391, 0.111097, 0.068271, 0.071796]"
Cc1ccc2c(c1C)CC(N)(C(=O)O)CCS2,"[-0.368485, 0.093152, -0.166027, -0.150193, -0.00266, 0.020856, 0.049536, -0.361776, -0.210829, 0.184099, -0.69421, 0.579219, -0.569841, -0.515745, -0.189477, -0.138302, -0.092146, 0.114044, 0.116097, 0.114307, 0.10619, 0.107587, 0.117315, 0.11814, 0.11747, 0.095206, 0.100464, 0.293195, 0.300343, 0.416797, 0.095832, 0.095699, 0.118998, 0.105144]"
C=CCNC1=NS(=O)(=O)c2cccnc2S1,"[-0.316663, -0.06075, 0.022487, -0.336444, 0.401495, -0.598112, 1.186988, -0.579087, -0.564365, -0.182259, -0.008539, -0.137675, 0.128568, -0.333898, 0.21111, -0.058138, 0.140732, 0.143192, 0.104874, 0.081293, 0.077774, 0.312471, 0.133287, 0.132405, 0.099255]"
Nc1c(Br)noc1-c1ccccc1Cl,"[-0.617025, 0.114228, 0.086045, -0.022458, -0.245855, -0.043854, 0.053471, -0.013665, -0.103741, -0.100811, -0.069551, -0.158379, 0.118222, -0.119309, 0.322376, 0.319536, 0.123643, 0.112651, 0.114453, 0.130023]"
COC(=O)c1c(C)[nH]c(C(=O)NC2=NC(=O)CN2)c1C,"[-0.130648, -0.249282, 0.596176, -0.540709, -0.296226, 0.291369, -0.406284, -0.302592, -0.086288, 0.538427, -0.474821, -0.455145, 0.581284, -0.598675, 0.575895, -0.530942, -0.130363, -0.435336, 0.126605, -0.36391, 0.101697, 0.102692, 0.106532, 0.139191, 0.138502, 0.129914, 0.329097, 0.31855, 0.11656, 0.119003, 0.30601, 0.125853, 0.132408, 0.125455]"
CCN(CC)Cc1c(O)c(=O)cc(C)n1C1CCCCC1C,"[-0.350704, 0.022678, -0.210178, 0.015009, -0.359856, -0.084471, 0.04628, 0.090385, -0.45326, 0.344299, -0.588484, -0.368021, 0.263274, -0.39988, -0.10159, 0.086015, -0.187742, -0.119586, -0.11667, -0.145125, 0.024096, -0.363197, 0.103886, 0.112717, 0.1101, 0.061819, 0.036399, 0.061526, 0.065363, 0.111055, 0.105011, 0.104232, 0.098231, 0.052375, 0.384612, 0.142073, 0.139604, 0.13363, 0.122493, 0.055195, 0.086422, 0.074633, 0.065702, 0.0751, 0.064929, 0.066052, 0.069291, 0.073512, 0.054391, 0.106075, 0.112609, 0.107692]"
CC(=O)C1(c2c(F)cccc2Cl)CCCCC1,"[-0.478459, 0.481001, -0.487336, 0.023283, -0.115821, 0.264646, -0.135298, -0.235823, -0.048582, -0.183438, 0.12257, -0.073587, -0.177434, -0.112988, -0.124006, -0.120794, -0.160407, 0.14872, 0.141449, 0.1517, 0.140206, 0.117961, 0.126287, 0.068849, 0.087943, 0.061657, 0.073548, 0.064645, 0.063288, 0.06793, 0.074945, 0.084023, 0.089324]"
COc1ccc2c(c1)=CC(CNC(=O)C(C)n1ccnc1C(C)C)N=2,"[-0.12802, -0.201193, 0.258736, -0.143468, -0.14228, 0.241827, 0.053626, -0.311199, -0.213453, 0.115066, -0.007624, -0.409431, 0.508934, -0.543624, 0.056769, -0.373735, -0.059605, -0.16288, -0.05424, -0.44753, 0.271922, 0.044549, -0.354287, -0.342359, -0.448701, 0.112274, 0.100008, 0.099169, 0.13749, 0.127363, 0.129398, 0.132201, 0.097036, 0.075551, 0.079996, 0.29838, 0.082515, 0.127728, 0.132252, 0.126378, 0.130317, 0.114345, 0.064222, 0.104889, 0.10863, 0.098263, 0.108174, 0.102472, 0.103145]"
NC(c1nnc(C2(C(=O)O)CC2)o1)c1ccccc1O,"[-0.684324, 0.108781, 0.315363, -0.30494, -0.299483, 0.332569, -0.080393, 0.651128, -0.54358, -0.550631, -0.206176, -0.196359, -0.217149, -0.067413, -0.109056, -0.137732, -0.06493, -0.253708, 0.286046, -0.492996, 0.299099, 0.29148, 0.096154, 0.433543, 0.134994, 0.138997, 0.135554, 0.135725, 0.107312, 0.107033, 0.106524, 0.126732, 0.401837]"
S1(=O)(=O)N=C(N)c2nn(-c3ccccc3)nc2N1,"[1.322228, -0.566541, -0.565111, -0.611866, 0.508876, -0.620818, -0.097602, -0.256978, 0.270944, 0.13317, -0.1606, -0.075804, -0.102117, -0.075709, -0.160045, -0.389984, 0.331871, -0.534005, 0.36069, 0.352626, 0.119925, 0.11339, 0.109681, 0.115492, 0.122257, 0.356029]"
CN1CCCc2sc(C(=O)O)c(Br)c21,"[-0.227748, -0.156629, -0.029295, -0.148112, -0.138394, -0.024758, 0.084046, -0.210476, 0.663813, -0.55142, -0.551355, 0.030603, -0.038566, 0.060559, 0.103576, 0.102175, 0.08888, 0.081694, 0.071471, 0.07874, 0.091184, 0.100284, 0.094748, 0.424981]"
Oc1c([C@@H]2C[C@H]3[C@@](C)([C@@H](O)CC3)CC2)ccc(O)c1,"[-0.49003, 0.303923, -0.080124, 0.015065, -0.188934, -0.007912, 0.09793, -0.362878, 0.206769, -0.571034, -0.20656, -0.156706, -0.177226, -0.153039, -0.09806, -0.272879, 0.351644, -0.512376, -0.425101, 0.396298, 0.059765, 0.074726, 0.07562, 0.050775, 0.113468, 0.099628, 0.107664, 0.016804, 0.375981, 0.072428, 0.078042, 0.073031, 0.069938, 0.066605, 0.074811, 0.074045, 0.069247, 0.103788, 0.127044, 0.406047, 0.141773]"
Clc1cc(Cl)cc(NC(=O)[C@@H]2[C@H](C(=O)N)CC=CC2)c1,"[-0.114067, 0.1942, -0.243164, 0.198404, -0.111625, -0.262969, 0.268596, -0.44379, 0.555245, -0.542236, -0.113658, -0.114932, 0.612083, -0.583836, -0.71563, -0.137194, -0.102792, -0.125519, -0.136199, -0.263924, 0.151292, 0.144058, 0.328231, 0.092565, 0.093201, 0.333108, 0.340228, 0.095556, 0.085003, 0.094095, 0.098138, 0.082297, 0.094605, 0.150631]"
CC(C)c1nc(C(F)(F)C(F)(F)F)ncc1C(=O)O,"[-0.3513, 0.043868, -0.35488, 0.29792, -0.361354, 0.272603, 0.294156, -0.169019, -0.169785, 0.640349, -0.211256, -0.210104, -0.211638, -0.3581, 0.169933, -0.1927, 0.657271, -0.528465, -0.54143, 0.114206, 0.108242, 0.118194, 0.075277, 0.106622, 0.10853, 0.112624, 0.110688, 0.429546]"
CCCC(C)C(=O)NC(C)c1ccc(S(N)(=O)=O)s1,"[-0.332103, -0.069308, -0.143258, -0.05174, -0.351674, 0.539333, -0.562293, -0.457133, 0.191258, -0.385127, 0.000999, -0.168493, -0.076138, -0.227838, 1.247633, -0.813475, -0.595978, -0.590982, 0.123288, 0.095535, 0.095267, 0.100794, 0.062895, 0.058966, 0.071621, 0.076057, 0.079125, 0.102707, 0.116318, 0.114706, 0.291693, 0.081659, 0.12267, 0.127804, 0.116122, 0.139617, 0.143756, 0.363713, 0.362006]"
O=S(=O)(c1ccccc1)n1cc(C(O)C2CC2)c2cccnc12,"[-0.533022, 1.146301, -0.549914, -0.122866, -0.070163, -0.094463, -0.055128, -0.093171, -0.052263, -0.255077, -0.041592, -0.068184, 0.235798, -0.567683, -0.085079, -0.226677, -0.247575, -0.054198, -0.072292, -0.179802, 0.087283, -0.370406, 0.284994, 0.123667, 0.117431, 0.108954, 0.119295, 0.114578, 0.135606, 0.038291, 0.372356, 0.091376, 0.108137, 0.115103, 0.115114, 0.112545, 0.109742, 0.118584, 0.084398]"
C=C(C)CCN1CCC2(CC1)OCCc1c2cnn1-c1ccccc1,"[-0.44652, 0.221355, -0.377454, -0.202458, -0.019942, -0.218175, -0.010713, -0.245231, 0.297883, -0.230117, -0.018525, -0.317464, 0.078044, -0.225397, 0.100624, -0.161192, -0.037927, -0.330422, 0.084054, 0.154099, -0.174595, -0.080644, -0.111349, -0.078582, -0.164087, 0.134954, 0.13193, 0.115592, 0.113661, 0.116543, 0.085928, 0.082031, 0.043494, 0.064325, 0.042615, 0.068329, 0.089546, 0.097434, 0.095901, 0.09173, 0.045124, 0.070139, 0.074654, 0.049358, 0.100398, 0.105909, 0.12352, 0.122422, 0.108757, 0.106965, 0.11055, 0.122925]"
S1c2ncc(C(=O)/C=C/N(C)C)c(=O)n2CC1,"[-0.033242, 0.309061, -0.434606, 0.169369, -0.257835, 0.456815, -0.554335, -0.399236, 0.085765, 0.006474, -0.226073, -0.237941, 0.497655, -0.523455, -0.145793, 0.00778, -0.153113, 0.108989, 0.118054, 0.101999, 0.104764, 0.115794, 0.115221, 0.101366, 0.107817, 0.118837, 0.099449, 0.098867, 0.120381, 0.121173]"
C=CCc1c(O)c(OC)cc2c1[C@@H](C#CC(=O)O)NCC2,"[-0.350674, -0.006367, -0.157773, -0.034197, 0.152657, -0.467099, 0.135365, -0.212344, -0.122672, -0.287069, 0.075989, -0.084134, 0.144191, 0.034395, -0.270293, 0.738235, -0.555036, -0.561492, -0.454335, 0.019561, -0.191804, 0.129559, 0.139858, 0.090306, 0.088851, 0.107098, 0.389103, 0.100037, 0.109215, 0.097633, 0.12067, 0.079688, 0.433262, 0.26039, 0.069946, 0.064842, 0.09098, 0.083457]"
C[C@@]12CC[C@@]3(O)[C@]4(C)[C@@H](O)CC[C@@](C)(C(=O)O)[C@H]4CC[C@]3(CC1=O)C2,"[-0.375199, 0.079317, -0.161761, -0.230782, 0.249071, -0.567677, 0.034399, -0.394304, 0.209183, -0.575271, -0.200892, -0.168867, 0.030274, -0.374505, 0.652389, -0.576759, -0.533328, -0.042464, -0.163808, -0.168438, 0.084839, -0.32998, 0.481115, -0.50336, -0.247926, 0.118646, 0.103685, 0.1125, 0.087818, 0.093087, 0.089778, 0.102019, 0.371739, 0.112352, 0.114934, 0.117565, 0.04566, 0.367368, 0.089032, 0.082014, 0.073597, 0.089294, 0.116225, 0.115109, 0.119633, 0.426318, 0.074815, 0.075035, 0.082351, 0.079362, 0.078896, 0.120983, 0.139188, 0.093637, 0.102096]"
C=CCN1C[C@@]2(C(=O)O)CN(c3cccc(C#N)n3)C[C@H]2C1=O,"[-0.303015, -0.068889, -0.019632, -0.159701, -0.074433, -0.019138, 0.644131, -0.546034, -0.528429, -0.052272, -0.155353, 0.341142, -0.223019, -0.013997, -0.200734, 0.211889, 0.258476, -0.420824, -0.418581, -0.029647, -0.135188, 0.48423, -0.55172, 0.133774, 0.140404, 0.095677, 0.083468, 0.092767, 0.086517, 0.08762, 0.426558, 0.0849, 0.082227, 0.132401, 0.122711, 0.136752, 0.082261, 0.07412, 0.118585]"
CC(C)N[C@H]1CCCC[C@@H]2c3cc(F)ccc3[C@]12O,"[-0.384624, 0.244474, -0.386012, -0.463864, 0.09193, -0.192571, -0.118046, -0.117889, -0.129203, -0.097464, 0.067922, -0.264796, 0.300028, -0.171093, -0.251554, -0.068816, -0.089639, 0.254407, -0.57298, 0.110811, 0.107933, 0.104607, 0.011867, 0.11192, 0.104733, 0.113048, 0.218729, 0.061775, 0.069104, 0.077024, 0.062256, 0.068232, 0.064466, 0.066682, 0.07324, 0.072689, 0.082786, 0.143142, 0.138703, 0.113148, 0.372895]"
CN(C)CC1CCN(C(=O)N(Cc2ccco2)c2ccc(F)cc2)C1,"[-0.224158, -0.157865, -0.229804, -0.073797, -0.000599, -0.167398, -0.002109, -0.220242, 0.571465, -0.61376, -0.271147, -0.083761, 0.195218, -0.247754, -0.211519, 0.014943, -0.174582, 0.156611, -0.127983, -0.218473, 0.290744, -0.173778, -0.220445, -0.138248, -0.040803, 0.095135, 0.076615, 0.100188, 0.101514, 0.075655, 0.099293, 0.064217, 0.068207, 0.063163, 0.08429, 0.080274, 0.057822, 0.068488, 0.108224, 0.106357, 0.153954, 0.145752, 0.118551, 0.121364, 0.147806, 0.146614, 0.135126, 0.067071, 0.083565]"
CCNC(Cc1ccc(CC)s1)c1cnccn1,"[-0.348914, 0.061789, -0.433907, 0.0922, -0.209361, 0.045363, -0.18415, -0.199033, 0.042801, -0.101582, -0.321438, -0.029676, 0.156092, 0.006176, -0.288119, 0.03711, 0.053775, -0.324933, 0.108499, 0.110701, 0.10827, 0.056283, 0.03119, 0.245955, 0.062375, 0.103827, 0.099886, 0.121103, 0.126896, 0.089266, 0.082753, 0.100827, 0.100107, 0.103196, 0.100587, 0.09696, 0.097126]"
Cc1cc2ncn(S(=O)(=O)N3CCCCCC3)c2cc1C,"[-0.364819, 0.092411, -0.219847, 0.143088, -0.41563, 0.171158, -0.265209, 1.171981, -0.538634, -0.511721, -0.303134, -0.003439, -0.152183, -0.126272, -0.119405, -0.153483, -0.013785, 0.108926, -0.235705, 0.107343, -0.365036, 0.115006, 0.115639, 0.118786, 0.126457, 0.120064, 0.082162, 0.090174, 0.06337, 0.082849, 0.064745, 0.070798, 0.059908, 0.071313, 0.079025, 0.086979, 0.083749, 0.0847, 0.124801, 0.120595, 0.11621, 0.116064]"
NS(=O)(=O)c1cc(C(=O)NCC2CC2)sc1Br,"[-0.795519, 1.25813, -0.579883, -0.597979, -0.170171, -0.080473, -0.115656, 0.52866, -0.551666, -0.410325, 0.023757, -0.034869, -0.232948, -0.243645, 0.139413, 0.014304, 0.003512, 0.353227, 0.360675, 0.151088, 0.283321, 0.072231, 0.086848, 0.085575, 0.114259, 0.112361, 0.114211, 0.111562]"
CC(C)(C)OC(=O)C1CCN(Cc2ccc(N)cc2)C(N)C1,"[-0.434046, 0.444874, -0.422051, -0.432956, -0.347316, 0.603936, -0.526816, -0.099674, -0.175222, -0.020748, -0.251857, -0.063707, 0.043551, -0.138852, -0.233695, 0.289353, -0.686593, -0.230767, -0.116405, 0.287223, -0.751154, -0.203061, 0.122108, 0.126594, 0.125046, 0.121234, 0.120922, 0.120478, 0.121517, 0.124406, 0.124985, 0.087179, 0.082771, 0.079311, 0.055379, 0.068457, 0.073721, 0.05334, 0.103583, 0.114707, 0.319996, 0.320812, 0.115564, 0.096564, 0.030347, 0.284237, 0.283364, 0.092953, 0.096405]"
CCC(C)Nc1oc(-c2cccc(F)c2)nc1C#N,"[-0.320852, -0.137427, 0.217844, -0.402253, -0.404793, 0.351922, -0.226933, 0.326335, 0.029173, -0.147933, -0.056892, -0.224887, 0.306604, -0.160993, -0.242446, -0.39563, -0.054355, 0.280535, -0.461761, 0.102706, 0.106644, 0.101124, 0.079798, 0.080836, 0.057085, 0.118987, 0.120861, 0.120082, 0.315727, 0.116054, 0.115621, 0.140102, 0.149113]"
O=C(O)CC1(c2ccc(F)cc2)C2CCCC1COC2,"[-0.578983, 0.71628, -0.567033, -0.354152, 0.095003, 0.027269, -0.097223, -0.237533, 0.293151, -0.178133, -0.238591, -0.101707, -0.068843, -0.157779, -0.121194, -0.159103, -0.057344, 0.044907, -0.305714, 0.048615, 0.428475, 0.138159, 0.126052, 0.112556, 0.142268, 0.144991, 0.110153, 0.066851, 0.07546, 0.06817, 0.075619, 0.059919, 0.069052, 0.076769, 0.064378, 0.052255, 0.06971, 0.049323, 0.067948]"
CCOC(=O)CSc1cc(=O)c(NC(C)=O)c(O)[nH]1,"[-0.367038, 0.126069, -0.293913, 0.637532, -0.531147, -0.301017, -0.076954, 0.212339, -0.330768, 0.385483, -0.541857, -0.100654, -0.407991, 0.644236, -0.478706, -0.615839, 0.408063, -0.471949, -0.373178, 0.117641, 0.119187, 0.116601, 0.068016, 0.069711, 0.154754, 0.149359, 0.161505, 0.318272, 0.150749, 0.161379, 0.134475, 0.420911, 0.334729]"
N#Cc1c(Br)cncc1Br,"[-0.384047, 0.270541, 0.010425, 0.051599, -0.040167, 0.048932, -0.249538, 0.04864, 0.050573, -0.039912, 0.116413, 0.11654]"
Cc1ccc(C2=CCN(CC(=O)N3CCCCC3C)CC2)o1,"[-0.408155, 0.279398, -0.281287, -0.248132, 0.161082, 0.005312, -0.178041, -0.029677, -0.196683, -0.16543, 0.494248, -0.553448, -0.217206, -0.024177, -0.149589, -0.115984, -0.184147, 0.173059, -0.392344, -0.033076, -0.178295, -0.202608, 0.126799, 0.134374, 0.136624, 0.145566, 0.142027, 0.110094, 0.069558, 0.090476, 0.100848, 0.077741, 0.077922, 0.069636, 0.071498, 0.075932, 0.070157, 0.071415, 0.074326, 0.086917, 0.057274, 0.114298, 0.10715, 0.114924, 0.071307, 0.070431, 0.082892, 0.094995]"
O=C(NCCN1N=C(C)/C(=C\c2ccccc2)CC1=O)NC,"[-0.610479, 0.665682, -0.477005, 0.019429, -0.072906, -0.023669, -0.296781, 0.239648, -0.402566, 0.026432, -0.1642, 0.111377, -0.14233, -0.095013, -0.106452, -0.089188, -0.148935, -0.291183, 0.497645, -0.543795, -0.457011, -0.156717, 0.30859, 0.086082, 0.06759, 0.093952, 0.084438, 0.123477, 0.128232, 0.125759, 0.116142, 0.106479, 0.106254, 0.10401, 0.103733, 0.109549, 0.134105, 0.135443, 0.29838, 0.107407, 0.094934, 0.083461]"
COc1cccc(OC)c1Cn1cnc2ncccc2c1=O,"[-0.13191, -0.203944, 0.231256, -0.277785, -0.029979, -0.277734, 0.240894, -0.183834, -0.13259, -0.177252, -0.036584, -0.11215, 0.228203, -0.458644, 0.369165, -0.390529, 0.129834, -0.161167, -0.022526, -0.169173, 0.483903, -0.530435, 0.101002, 0.111593, 0.099676, 0.118257, 0.107015, 0.119483, 0.11215, 0.099, 0.098357, 0.10986, 0.098052, 0.098901, 0.091844, 0.124802, 0.122988]"
CCC(C#N)(CC)NC(=O)c1ccc(Cl)s1,"[-0.322938, -0.158696, 0.245517, 0.273205, -0.443111, -0.144127, -0.328092, -0.472847, 0.538943, -0.523091, -0.137849, -0.075711, -0.182161, 0.064229, -0.048544, 0.075237, 0.108738, 0.104376, 0.114413, 0.092807, 0.102121, 0.09518, 0.097017, 0.111856, 0.107193, 0.11215, 0.296977, 0.140971, 0.156239]"
[O-][N+]1=c2c3c(c(O)c4n(C)cc(c24)CC1)N=CC=3c1ccc(O)cc1,"[-0.414691, 0.30572, 0.057954, -0.079543, -0.005062, 0.244666, -0.43353, -0.020938, 0.087282, -0.227085, -0.138557, -0.015404, -0.116111, -0.149203, -0.083165, -0.425465, 0.031475, -0.032444, 0.037948, -0.116151, -0.265327, 0.321466, -0.521022, -0.231557, -0.065754, 0.406504, 0.115262, 0.116121, 0.125135, 0.13303, 0.090872, 0.105301, 0.109685, 0.098523, 0.097832, 0.104416, 0.123068, 0.40526, 0.12628, 0.097206]"
O=C(NN=Cc1nc2c(n1C)cccc2)c1ccccc1,"[-0.504009, 0.514443, -0.285361, -0.100318, -0.039672, 0.253992, -0.492899, 0.150327, 0.08541, -0.015628, -0.217637, -0.187847, -0.094723, -0.121265, -0.155355, -0.049371, -0.122827, -0.08833, -0.092673, -0.088965, -0.111113, 0.29405, 0.116545, 0.113323, 0.11308, 0.121444, 0.117653, 0.103055, 0.105477, 0.120164, 0.112478, 0.109664, 0.108181, 0.110166, 0.118542]"
Nc1nnnn1NCc1ccc(-c2cccc(Cl)c2)o1,"[-0.647063, 0.443438, -0.421825, -0.059193, -0.205962, 0.084112, -0.311343, -0.087324, 0.197208, -0.234065, -0.22195, 0.173223, 0.046971, -0.143042, -0.058135, -0.173179, 0.162878, -0.13845, -0.198154, -0.18415, 0.343973, 0.364582, 0.264787, 0.101503, 0.107549, 0.153739, 0.149765, 0.116878, 0.110778, 0.130786, 0.131668]"
CCOC(=O)c1cnn(CN2CCc3sccc3C2)c1C(F)F,"[-0.36514, 0.123581, -0.289189, 0.584551, -0.534029, -0.195166, 0.006109, -0.313918, 0.132349, 0.036005, -0.201347, -0.024842, -0.165232, -0.014116, 0.032764, -0.19482, -0.165293, 0.008332, -0.046822, 0.001684, 0.415644, -0.203638, -0.223686, 0.11458, 0.114613, 0.1152, 0.065385, 0.06689, 0.13311, 0.092521, 0.087811, 0.082929, 0.059531, 0.103804, 0.096502, 0.151072, 0.128802, 0.066973, 0.082729, 0.033767]"
O=CC1OC(C)(C)OC1C(O)C1OC(C)(C)OC1,"[-0.408437, 0.326466, 0.071274, -0.366889, 0.549631, -0.464479, -0.473618, -0.35768, 0.104523, 0.115533, -0.560159, 0.111559, -0.369066, 0.546467, -0.467983, -0.468856, -0.346158, 0.006992, 0.049436, 0.103344, 0.128274, 0.135781, 0.135912, 0.138024, 0.134412, 0.13196, 0.070656, 0.044108, 0.379834, 0.065498, 0.130993, 0.13232, 0.131603, 0.134471, 0.128079, 0.132542, 0.06341, 0.080223]"
COC(=O)CCCCC1=CCC2C(=O)CC(=O)C2C1,"[-0.124544, -0.276704, 0.628459, -0.542131, -0.287327, -0.105284, -0.125127, -0.16638, 0.080304, -0.194992, -0.12265, -0.123509, 0.502494, -0.47406, -0.41786, 0.503885, -0.473705, -0.116267, -0.18441, 0.100828, 0.100984, 0.108579, 0.124008, 0.119829, 0.075232, 0.074874, 0.069873, 0.069941, 0.08571, 0.082975, 0.099269, 0.087138, 0.085002, 0.108862, 0.16661, 0.166951, 0.109424, 0.091786, 0.091935]"
CN1CCN2c3c(cccc31)NCC2CCC(N)=O,"[-0.217144, -0.144084, -0.057902, -0.047719, -0.190988, -0.019188, 0.161752, -0.260724, -0.098649, -0.248547, 0.10733, -0.390661, -0.027708, 0.096413, -0.157982, -0.269013, 0.650398, -0.719265, -0.605474, 0.103105, 0.08453, 0.105425, 0.084488, 0.05933, 0.087007, 0.06687, 0.112176, 0.099236, 0.104618, 0.272953, 0.068864, 0.05978, 0.042301, 0.088544, 0.085408, 0.119045, 0.097406, 0.354921, 0.343146]"
O=C1CC(C2NCCc3c2ccc(Cl)c3F)C1,"[-0.486178, 0.540829, -0.3267, 0.001665, 0.104652, -0.449765, 0.022526, -0.185309, -0.03293, 0.004191, -0.141748, -0.144436, 0.023438, -0.10563, 0.179455, -0.134646, -0.319877, 0.123852, 0.130464, 0.06443, 0.063082, 0.248247, 0.071932, 0.064729, 0.095819, 0.093514, 0.107861, 0.133063, 0.122893, 0.130576]"
O=C(OCn1nnc2ccccc2c1=O)C1COc2ccccc2O1,"[-0.478218, 0.571204, -0.305991, 0.140155, -0.059928, -0.02636, -0.230124, 0.167448, -0.134568, -0.055903, -0.075342, -0.077017, -0.097554, 0.459579, -0.507, 0.02365, -0.004279, -0.226013, 0.136156, -0.194886, -0.114103, -0.111429, -0.19179, 0.143009, -0.23454, 0.109515, 0.098546, 0.130349, 0.118576, 0.118553, 0.123946, 0.103953, 0.106741, 0.089926, 0.13411, 0.106768, 0.106457, 0.13641]"
CN(C)CC1=c2cccc(OCc3ccccc3)c2=NC1,"[-0.230812, -0.133305, -0.223657, -0.07178, 0.058148, -0.03965, -0.160778, -0.070186, -0.239124, 0.196342, -0.221116, 0.018089, 0.060947, -0.137111, -0.089183, -0.110599, -0.089173, -0.152851, 0.153306, -0.408496, -0.072732, 0.100675, 0.075094, 0.098099, 0.095727, 0.075541, 0.101708, 0.059556, 0.0881, 0.102113, 0.107054, 0.118359, 0.07394, 0.093171, 0.111058, 0.10361, 0.10461, 0.101408, 0.107939, 0.120099, 0.125863]"
CCC(Cn1nc2c(cc1=O)CCCCC2)NS(=O)(=O)CC,"[-0.328346, -0.133799, 0.169104, -0.107502, 0.057637, -0.269285, 0.149888, 0.097192, -0.286011, 0.457005, -0.567118, -0.162616, -0.115311, -0.131272, -0.116114, -0.182781, -0.589285, 1.206407, -0.576168, -0.598186, -0.256966, -0.30579, 0.100216, 0.104388, 0.098373, 0.07368, 0.069436, 0.050365, 0.097918, 0.107464, 0.150737, 0.093003, 0.093696, 0.07436, 0.073732, 0.069553, 0.069013, 0.073719, 0.073985, 0.08919, 0.093131, 0.305285, 0.134241, 0.136918, 0.11569, 0.116372, 0.124852]"
CCOC(=O)c1c(Cl)c2ccccc2n(CC)c1=O,"[-0.364653, 0.124149, -0.291274, 0.607774, -0.511116, -0.269505, 0.14932, -0.052328, -0.056474, -0.099924, -0.1185, -0.050899, -0.201184, 0.178526, -0.129511, 0.023824, -0.354015, 0.489042, -0.533261, 0.115459, 0.118085, 0.117337, 0.072011, 0.065629, 0.105159, 0.113688, 0.113154, 0.122673, 0.095081, 0.074685, 0.121146, 0.118579, 0.107323]"
NC1=CC=NC1Cc1ccc(Br)cc1,"[-0.637374, 0.283824, -0.392369, 0.137124, -0.46236, 0.087063, -0.194912, 0.10801, -0.141702, -0.139121, 0.105093, -0.152902, -0.1381, -0.118495, 0.33986, 0.341521, 0.13696, 0.093604, 0.086977, 0.084352, 0.107096, 0.110347, 0.121046, 0.124515, 0.109942]"
NCc1csc(C(O)c2ccccc2Cl)n1,"[-0.685821, 0.025621, 0.21236, -0.279804, 0.064406, 0.118788, 0.175911, -0.525009, -0.028515, -0.110722, -0.100405, -0.076366, -0.155724, 0.105929, -0.117261, -0.39585, 0.280758, 0.285922, 0.081651, 0.046893, 0.168229, 0.080801, 0.369283, 0.111863, 0.110484, 0.109129, 0.127451]"
NC1(C(=O)O)CCc2cc(P(=O)(O)O)ccc21,"[-0.721012, 0.154354, 0.632827, -0.560639, -0.533212, -0.182686, -0.164377, 0.089441, -0.121323, -0.246767, 1.343608, -0.818556, -0.690074, -0.69066, -0.068833, -0.117738, -0.013658, 0.309191, 0.296092, 0.442878, 0.100918, 0.091217, 0.097672, 0.0966, 0.12273, 0.463833, 0.454595, 0.118589, 0.114988]"
CC(OCC#CCN1CCOCC1)n1cccc1-c1ccccc1,"[-0.415449, 0.319094, -0.303953, 0.111626, -0.135183, -0.110391, 0.011089, -0.204469, -0.08373, 0.035483, -0.301572, 0.033508, -0.080981, -0.080833, -0.093547, -0.20761, -0.261887, 0.075639, 0.043727, -0.134579, -0.097507, -0.095555, -0.094853, -0.131866, 0.124867, 0.12926, 0.134732, 0.035787, 0.075113, 0.077611, 0.100634, 0.064293, 0.074896, 0.080691, 0.046416, 0.073851, 0.046571, 0.077125, 0.08367, 0.076219, 0.116807, 0.124814, 0.132553, 0.108325, 0.105749, 0.101335, 0.104979, 0.107499]"
Cc1cccc(C)c1NC(=O)CCC(CN)C(C)C,"[-0.368495, 0.093601, -0.171451, -0.095755, -0.173858, 0.078778, -0.364616, 0.101519, -0.424945, 0.577957, -0.561067, -0.276134, -0.139334, -0.047657, 0.038395, -0.696791, 0.103794, -0.370864, -0.368391, 0.115856, 0.113442, 0.126674, 0.109585, 0.103306, 0.106159, 0.114488, 0.115796, 0.123388, 0.293617, 0.099475, 0.112682, 0.064868, 0.077397, 0.053918, 0.063841, 0.059765, 0.28605, 0.267508, 0.03913, 0.101169, 0.109378, 0.10679, 0.098489, 0.101002, 0.101542]"
NCc1nc2c([nH]1)CN(Cc1ccccc1)CC2=O,"[-0.661977, -0.018758, 0.306359, -0.444191, -0.038144, 0.153211, -0.337296, -0.095442, -0.180385, -0.072654, 0.082127, -0.156189, -0.093848, -0.109016, -0.095579, -0.133022, -0.155497, 0.42438, -0.483266, 0.284995, 0.28729, 0.089116, 0.08719, 0.342652, 0.098583, 0.076127, 0.058182, 0.082488, 0.105573, 0.102914, 0.103257, 0.104877, 0.105041, 0.09953, 0.081373]"
O=C1O[C@@H]2O[C@]3(C)OO[C@]24[C@H]([C@H]1CC=C)CC[C@@H](C)[C@@H]4CC3,"[-0.531495, 0.607092, -0.328343, 0.299337, -0.357002, 0.473795, -0.450195, -0.209, -0.153687, 0.10687, -0.062813, -0.148375, -0.141135, -0.020027, -0.341563, -0.156498, -0.158402, 0.049053, -0.359525, -0.087041, -0.140966, -0.262907, 0.056644, 0.143014, 0.141118, 0.147818, 0.081684, 0.109407, 0.094226, 0.086358, 0.085316, 0.128982, 0.139228, 0.084156, 0.088053, 0.07931, 0.079645, 0.04961, 0.103847, 0.10669, 0.106581, 0.081181, 0.08588, 0.07893, 0.108781, 0.106365]"
CC(O)(c1ccccc1)c1cccn1-c1ccccc1CO,"[-0.43988, 0.315286, -0.566575, -0.00323, -0.125791, -0.094895, -0.101918, -0.092785, -0.123257, 0.056164, -0.233004, -0.21617, -0.101557, -0.04404, 0.110579, -0.14548, -0.079727, -0.097211, -0.121958, 0.007551, 0.087583, -0.535726, 0.12195, 0.128241, 0.115269, 0.38282, 0.105673, 0.099272, 0.098504, 0.099936, 0.102656, 0.130528, 0.126242, 0.116174, 0.115523, 0.101476, 0.105953, 0.111377, 0.054183, 0.055838, 0.374425]"
CCC1CN(C)c2nc(Br)ccc2O1,"[-0.321126, -0.13923, 0.1814, -0.115232, -0.128564, -0.212599, 0.231831, -0.4034, 0.243008, -0.163653, -0.207207, -0.138918, 0.12908, -0.255065, 0.100197, 0.104162, 0.102752, 0.086582, 0.081558, 0.050527, 0.082848, 0.100177, 0.096013, 0.110816, 0.10883, 0.135354, 0.139857]"
s1c(=NC(=O)C2C(C)(C)C2(C)C)n(CCOC)c(C)c1C,"[-0.030681, 0.30753, -0.574772, 0.599639, -0.530523, -0.28012, 0.181529, -0.371891, -0.380764, 0.174004, -0.375193, -0.370983, -0.089298, -0.052879, 0.041681, -0.261653, -0.128411, 0.130012, -0.378172, -0.034022, -0.338988, 0.109935, 0.108915, 0.106362, 0.107377, 0.107774, 0.116494, 0.10694, 0.105961, 0.10601, 0.116481, 0.106417, 0.108447, 0.108345, 0.10149, 0.088976, 0.068747, 0.065258, 0.101251, 0.083255, 0.069496, 0.118737, 0.133486, 0.142138, 0.129226, 0.124999, 0.121437]"
[O-][N+](=O)c1c(C(=O)N2Cc3c(cccc3)CC2)n(CC)nc1,"[-0.400156, 0.606562, -0.393047, -0.079143, -0.015274, 0.455074, -0.521622, -0.155552, -0.060399, 0.027552, 0.060407, -0.151006, -0.10215, -0.105358, -0.144339, -0.200379, -0.028125, 0.170299, -0.009414, -0.35225, -0.281652, -0.021208, 0.108121, 0.091199, 0.110153, 0.105011, 0.105772, 0.111702, 0.105996, 0.08776, 0.080329, 0.090573, 0.099386, 0.10574, 0.103505, 0.118734, 0.131148, 0.146049]"
COC(=O)N1C(C)C2C=CC1C(C(=O)O)C2C(=O)O,"[-0.118942, -0.268571, 0.66, -0.606232, -0.284241, 0.158517, -0.387893, -0.0392, -0.099847, -0.166687, 0.137282, -0.187021, 0.672137, -0.557772, -0.534706, -0.154677, 0.663707, -0.550717, -0.53949, 0.101873, 0.107929, 0.101087, 0.04446, 0.117044, 0.11654, 0.111953, 0.093631, 0.115914, 0.121757, 0.085009, 0.120982, 0.424263, 0.118241, 0.423671]"
s1nnc(C)c1C1=NNC2SC(c3occc3)=NN12,"[0.178551, -0.190405, -0.166575, 0.226825, -0.383589, -0.137793, 0.247583, -0.234257, -0.264417, 0.184941, -0.116783, 0.113739, 0.141145, -0.129226, 0.059855, -0.197997, -0.191805, -0.257354, -0.090874, 0.130371, 0.131849, 0.139307, 0.291899, 0.087989, 0.123665, 0.149375, 0.153979]"
O=C(O)c1cn2c3c(cc(F)cc3c1=O)S(=O)(=O)CC2,"[-0.59528, 0.676314, -0.527577, -0.276489, 0.07884, -0.04164, 0.140765, -0.151626, -0.170167, 0.30366, -0.148401, -0.18651, -0.057283, 0.407507, -0.491154, 1.101757, -0.585628, -0.577781, -0.330267, -0.012682, 0.426899, 0.127867, 0.159712, 0.158342, 0.162316, 0.178098, 0.125565, 0.104844]"
NC1=NC2(CCCCC2)n2c(nc3ccccc23)N1,"[-0.697453, 0.591869, -0.622477, 0.401223, -0.210693, -0.118012, -0.124724, -0.117253, -0.213376, -0.228192, 0.46864, -0.561106, 0.158994, -0.172738, -0.120506, -0.117943, -0.184814, 0.108807, -0.464479, 0.329322, 0.341871, 0.094079, 0.090975, 0.065499, 0.072278, 0.07089, 0.067531, 0.072459, 0.064191, 0.094608, 0.093653, 0.120092, 0.100521, 0.101456, 0.107006, 0.337802]"
Cc1c(Br)cc2c(c1C)OCCC2(N)C(=O)O,"[-0.364802, 0.072325, 0.027159, -0.140231, -0.155738, -0.083856, 0.160718, 0.012315, -0.356045, -0.235588, 0.069158, -0.258015, 0.169435, -0.699771, 0.628555, -0.530545, -0.541149, 0.120255, 0.122362, 0.122338, 0.11759, 0.118809, 0.118696, 0.119006, 0.064016, 0.082712, 0.108926, 0.110875, 0.295827, 0.303451, 0.421212]"
COCCCN(C)C(C)C(=O)Nc1c(F)c(F)c(F)c(F)c1F,"[-0.132064, -0.269107, 0.069054, -0.199546, -0.03038, -0.169478, -0.2326, 0.027576, -0.366098, 0.508946, -0.508436, -0.404103, 0.036752, 0.123953, -0.087986, 0.074312, -0.092688, 0.093655, -0.090548, 0.076806, -0.09654, 0.109724, -0.100426, 0.076636, 0.075482, 0.099494, 0.056184, 0.050446, 0.090005, 0.06947, 0.044463, 0.074849, 0.099742, 0.102849, 0.086449, 0.064992, 0.121067, 0.119531, 0.119797, 0.307767]"
OCC1CCCN1CC1=Cc2cc(Cl)cc(Cl)c2OC1,"[-0.553369, 0.076811, 0.078114, -0.171309, -0.133562, -0.01928, -0.215209, -0.072036, 0.063615, -0.193041, 0.032075, -0.205444, 0.148966, -0.141922, -0.21842, 0.055104, -0.105078, 0.155435, -0.225623, 0.031786, 0.366808, 0.070329, 0.03811, 0.031839, 0.07947, 0.081129, 0.075977, 0.072414, 0.050199, 0.047215, 0.052387, 0.08744, 0.121103, 0.134533, 0.144701, 0.0742, 0.084532]"
C=CCC(C)(CC=C)NC(=O)c1ccccc1C(=O)O,"[-0.35602, -0.007428, -0.216483, 0.325797, -0.415803, -0.220402, -0.015624, -0.338433, -0.461862, 0.541483, -0.546925, -0.040573, -0.118252, -0.067284, -0.095215, -0.088438, -0.073514, 0.654155, -0.556682, -0.535167, 0.138559, 0.131544, 0.086337, 0.093616, 0.106086, 0.119166, 0.112008, 0.129114, 0.094909, 0.10166, 0.082792, 0.127158, 0.134675, 0.293525, 0.110379, 0.110868, 0.113549, 0.117954, 0.428769]"
O=C1NC(O)=NC1=Cc1ccc(Br)s1,"[-0.513101, 0.527319, -0.541343, 0.628278, -0.478675, -0.530631, 0.059365, -0.141313, 0.041866, -0.137189, -0.164932, 0.006732, -0.053581, 0.08345, 0.365895, 0.429988, 0.136849, 0.138909, 0.142114]"
CCn1c2ccccc2c2cc(CNn3cnnc3)ccc12,"[-0.355876, 0.032674, -0.102645, 0.126023, -0.198383, -0.086373, -0.137474, -0.118889, -0.035693, -0.030989, -0.170521, 0.047251, -0.053999, -0.321245, 0.11264, 0.029458, -0.271645, -0.278949, 0.046841, -0.133106, -0.192942, 0.127349, 0.112766, 0.11218, 0.115373, 0.076802, 0.080265, 0.115121, 0.102107, 0.103162, 0.111143, 0.116315, 0.068967, 0.086815, 0.253338, 0.140725, 0.140986, 0.110744, 0.119684]"
CC(=O)OC1CC2CC(OC2(C)C)C1(C)OC(C)=O,"[-0.494807, 0.690656, -0.556673, -0.293733, 0.118908, -0.218306, -0.059146, -0.249853, 0.116251, -0.365159, 0.361118, -0.421871, -0.428464, 0.259113, -0.428071, -0.341961, 0.702573, -0.501793, -0.538683, 0.162811, 0.152639, 0.155627, 0.069276, 0.099067, 0.089075, 0.072851, 0.101128, 0.10467, 0.026079, 0.122077, 0.121302, 0.129438, 0.128395, 0.125607, 0.121275, 0.13124, 0.137582, 0.12926, 0.151187, 0.162786, 0.156529]"
S=C(N)CCCCN1N=C(c2ccccc2)CCC1=O,"[-0.556016, 0.407446, -0.576953, -0.216343, -0.101746, -0.150114, -0.046572, -0.020574, -0.296645, 0.183286, 0.02565, -0.129602, -0.092331, -0.103686, -0.094899, -0.136412, -0.179491, -0.241983, 0.495523, -0.542973, 0.341424, 0.335619, 0.109591, 0.103316, 0.082098, 0.074312, 0.081428, 0.083772, 0.082259, 0.087323, 0.106432, 0.107941, 0.105546, 0.106099, 0.107811, 0.106391, 0.107904, 0.122597, 0.122572]"
O=NN1C(C(C)(C)C)C(C)C(=O)CC1C(C)(C)C,"[-0.358391, 0.114135, -0.004341, -0.000198, 0.228653, -0.3812, -0.387862, -0.388708, -0.090374, -0.350659, 0.496239, -0.483578, -0.324239, 0.044057, 0.229983, -0.39212, -0.39303, -0.381382, 0.071932, 0.115343, 0.104651, 0.112864, 0.10964, 0.109113, 0.110691, 0.101544, 0.107294, 0.118377, 0.09459, 0.122873, 0.125391, 0.109723, 0.138501, 0.136363, 0.055056, 0.102148, 0.117533, 0.108368, 0.093545, 0.115671, 0.108042, 0.108652, 0.117696, 0.107416]"
COC(=O)c1ccc(S(=O)(=O)NC(C)(C)C)n1C,"[-0.124996, -0.247432, 0.54758, -0.527515, -0.038234, -0.173615, -0.172882, -0.083294, 1.167297, -0.599664, -0.564794, -0.587432, 0.418362, -0.421261, -0.429709, -0.409484, 0.09478, -0.248746, 0.112508, 0.104152, 0.104471, 0.143251, 0.135407, 0.322067, 0.114873, 0.122213, 0.126084, 0.123622, 0.116675, 0.119419, 0.118088, 0.128805, 0.118545, 0.13749, 0.124019, 0.129352]"
NCCS(=O)(=O)N1CCc2cc(Cl)cc(N)c21,"[-0.689453, 0.093007, -0.344843, 1.149499, -0.554921, -0.572993, -0.307773, -0.002014, -0.175913, 0.074245, -0.263312, 0.166828, -0.148651, -0.298066, 0.247406, -0.651278, 0.017493, 0.295246, 0.29081, 0.077552, 0.039309, 0.15116, 0.151681, 0.090404, 0.070453, 0.106573, 0.099554, 0.132744, 0.138837, 0.316468, 0.29995]"
Cl[C@@H]1[C@@H](c2oc(C)c(C(=O)C)c2)OC[C@H]1N=[N+]=[N-],"[-0.183513, 0.018385, 0.092716, 0.13667, -0.183686, 0.308281, -0.415804, -0.205188, 0.534985, -0.498726, -0.469789, -0.23978, -0.289276, 0.016906, 0.078702, -0.304596, 0.392548, -0.247012, 0.10464, 0.091745, 0.149365, 0.141444, 0.14076, 0.143733, 0.141582, 0.144346, 0.15705, 0.094076, 0.066374, 0.083059]"
COc1cc(Cl)c(OC)c2c1CC(CO)CN2,"[-0.131977, -0.196304, 0.226326, -0.355566, 0.079077, -0.112525, 0.045529, -0.231711, -0.129999, 0.121763, -0.120873, -0.168201, -0.02379, 0.089603, -0.562354, 0.00243, -0.366346, 0.098577, 0.107487, 0.098122, 0.129545, 0.083641, 0.087281, 0.105082, 0.084009, 0.086735, 0.068744, 0.049075, 0.039597, 0.380359, 0.08058, 0.053578, 0.282506]"
CC(c1ccccn1)N(C)Cc1cccn1-c1nccs1,"[-0.383919, 0.089309, 0.212998, -0.183272, -0.03747, -0.16248, 0.082146, -0.357818, -0.181133, -0.224458, -0.089434, 0.117858, -0.233651, -0.188767, -0.07679, -0.079881, 0.248679, -0.351479, 0.041568, -0.213251, 0.060737, 0.104126, 0.117816, 0.106865, 0.060186, 0.114065, 0.107035, 0.115566, 0.079886, 0.096141, 0.104119, 0.083875, 0.048854, 0.09508, 0.138614, 0.129668, 0.122792, 0.12064, 0.165179]"
N#Cc1c(Cl)nsc1N1CCc2c(ncn2C2CC2)C1,"[-0.452338, 0.298807, -0.206126, 0.287505, -0.055581, -0.405703, 0.15015, 0.128274, -0.079444, -0.024045, -0.195238, 0.036765, 0.073266, -0.441913, 0.081147, -0.034901, 0.086133, -0.247458, -0.252351, -0.052394, 0.094224, 0.096895, 0.091883, 0.111873, 0.113628, 0.082093, 0.126234, 0.128253, 0.124442, 0.127853, 0.110708, 0.097359]"
FC(F)(F)c1nc2ncnn2c(Cl)c1Br,"[-0.222499, 0.740014, -0.240039, -0.240994, 0.068176, -0.330014, 0.429584, -0.457704, 0.212881, -0.307704, 0.067572, 0.207737, 0.009714, -0.067162, -0.006266, 0.136704]"
O=C1CC(C(=O)O)c2sc(Br)cc21,"[-0.482861, 0.467267, -0.271532, -0.116311, 0.673438, -0.552223, -0.538049, 0.012668, 0.119969, 0.000943, -0.042991, -0.158105, -0.088456, 0.1338, 0.132705, 0.129468, 0.426328, 0.153942]"
Cc1csc2c(N3CCC(CO)C(O)C3)ncnc12,"[-0.349043, 0.085749, -0.223127, 0.067788, -0.179633, 0.339989, -0.187736, -0.021648, -0.178572, -0.07107, 0.09507, -0.561344, 0.199453, -0.569185, -0.103048, -0.428588, 0.249602, -0.411418, 0.190715, 0.12052, 0.121731, 0.122985, 0.162453, 0.069887, 0.076414, 0.088864, 0.084862, 0.067412, 0.064254, 0.042675, 0.377636, 0.032021, 0.377788, 0.084975, 0.083467, 0.078104]"
CC(C)C(c1ccc(S(=O)(=O)C(F)F)cc1)C(C)N,"[-0.365189, 0.102235, -0.364285, -0.113124, 0.12218, -0.134218, -0.061775, -0.114477, 0.947913, -0.550836, -0.552264, 0.269994, -0.18027, -0.179821, -0.061196, -0.13878, 0.244929, -0.413412, -0.722, 0.110546, 0.110997, 0.10004, 0.045426, 0.099717, 0.107591, 0.107837, 0.072193, 0.116, 0.122371, 0.099958, 0.119618, 0.123809, 0.03545, 0.112785, 0.105484, 0.117756, 0.270751, 0.286067]"
CCC(C)C(N)c1nnc2ccc(Br)nn12,"[-0.324106, -0.111782, 0.031297, -0.353804, 0.114975, -0.674476, 0.156599, -0.259591, -0.302049, 0.207585, -0.077041, -0.158829, 0.225497, -0.080946, -0.24496, 0.090806, 0.101882, 0.100398, 0.100385, 0.061885, 0.070638, 0.061329, 0.097396, 0.104767, 0.105496, 0.07217, 0.289841, 0.289936, 0.156868, 0.147832]"
Cc1sc2ncn(C3CC(C)(C)NC(C)(C)C3)c(=O)c2c1C,"[-0.355663, 0.026522, -0.000669, 0.167865, -0.419887, 0.213017, -0.14743, 0.131437, -0.259157, 0.355958, -0.409507, -0.4202, -0.527269, 0.354841, -0.419159, -0.410013, -0.259117, 0.490149, -0.530767, -0.208184, 0.078557, -0.352914, 0.130855, 0.127391, 0.128298, 0.095634, 0.064679, 0.089413, 0.103647, 0.106956, 0.114111, 0.115362, 0.116748, 0.114178, 0.109193, 0.253041, 0.108659, 0.1161, 0.114315, 0.107724, 0.114408, 0.114873, 0.104383, 0.088637, 0.124364, 0.113905, 0.124717]"
O=C(NC1CC1)c1cc2occc2n1Cc1ccccc1F,"[-0.561473, 0.486925, -0.418938, 0.149517, -0.267168, -0.26555, -0.036374, -0.314088, 0.144995, -0.160397, 0.043384, -0.278983, 0.040145, 0.010201, -0.058835, -0.040445, -0.115928, -0.119525, -0.06314, -0.227208, 0.25398, -0.148604, 0.295413, 0.085369, 0.119896, 0.119459, 0.119041, 0.115168, 0.154824, 0.116621, 0.147092, 0.094349, 0.113447, 0.113197, 0.10684, 0.107376, 0.139418]"
CC(C)CC(N)(c1ccccc1F)C(C)N(C)C,"[-0.368007, 0.13404, -0.362239, -0.234563, 0.240507, -0.701339, -0.098249, -0.105226, -0.123792, -0.07771, -0.239975, 0.257678, -0.163983, 0.088859, -0.382503, -0.14603, -0.230867, -0.210697, 0.101758, 0.10192, 0.104001, 0.036866, 0.104202, 0.100684, 0.100258, 0.089743, 0.083615, 0.286011, 0.282935, 0.091764, 0.101616, 0.106691, 0.135407, 0.042508, 0.104199, 0.108062, 0.108595, 0.101008, 0.093921, 0.07637, 0.08918, 0.073403, 0.09938]"
CCSc1ncc2c(n1)-c1ccccc1N(CC)S2(=O)=O,"[-0.317572, -0.083818, -0.07222, 0.353254, -0.375736, 0.172329, -0.266982, 0.284766, -0.395795, -0.10354, -0.070246, -0.134488, -0.04589, -0.195933, 0.200179, -0.29423, 0.044742, -0.354641, 1.139968, -0.558558, -0.554588, 0.111878, 0.112255, 0.1203, 0.098609, 0.10013, 0.118399, 0.109299, 0.113622, 0.10928, 0.117198, 0.077186, 0.094255, 0.12063, 0.117638, 0.108321]"
OC1C/N=C(/c2ccccn2)c2ccccc2OC1,"[-0.578991, 0.20623, -0.066228, -0.346129, 0.194205, 0.175235, -0.148479, -0.042468, -0.144863, 0.093173, -0.343836, -0.071383, -0.098583, -0.118767, -0.072851, -0.209732, 0.221764, -0.278496, 0.007552, 0.387517, 0.042211, 0.067507, 0.080411, 0.11155, 0.11463, 0.119175, 0.083788, 0.110309, 0.108067, 0.106647, 0.133548, 0.08089, 0.076397]"
CNc1ccc(CC2CCCN(Cc3cnc(NC)nc3)C2)nn1,"[-0.167272, -0.356356, 0.330944, -0.19672, -0.121511, 0.188119, -0.229968, 0.024195, -0.145727, -0.136618, -0.031508, -0.188286, -0.060222, -0.059183, 0.125057, -0.482886, 0.511956, -0.370609, -0.16358, -0.461168, 0.091315, -0.059116, -0.227708, -0.283573, 0.085531, 0.100551, 0.101294, 0.291803, 0.12841, 0.123383, 0.091021, 0.096025, 0.058534, 0.07131, 0.072902, 0.068563, 0.070828, 0.038441, 0.062506, 0.078704, 0.055214, 0.088025, 0.302324, 0.086366, 0.103877, 0.100941, 0.094455, 0.047034, 0.052384]"
CNc1nc(N2C(C)CCCC2C)nc2c1C(=O)CCC2,"[-0.160176, -0.310856, 0.424532, -0.551817, 0.500942, -0.209952, 0.17873, -0.386052, -0.182665, -0.118421, -0.181468, 0.178597, -0.383289, -0.535765, 0.324933, -0.345695, 0.465068, -0.53813, -0.24627, -0.105143, -0.200406, 0.106071, 0.09117, 0.097192, 0.289903, 0.05125, 0.114633, 0.114572, 0.105932, 0.085278, 0.076603, 0.074236, 0.066936, 0.076637, 0.083877, 0.053004, 0.104104, 0.112855, 0.116289, 0.103315, 0.10668, 0.076294, 0.075766, 0.099065, 0.101643]"
C=C[C@@H](CC(=O)N(Cc1ccco1)c1ccccn1)c1ccccc1,"[-0.321106, -0.053122, 0.011846, -0.295878, 0.537419, -0.538883, -0.211787, -0.092877, 0.189353, -0.257029, -0.201014, 0.023035, -0.14816, 0.341314, -0.204971, -0.03121, -0.168363, 0.098169, -0.396482, 0.080234, -0.155889, -0.091236, -0.113635, -0.092377, -0.143476, 0.127519, 0.134533, 0.072681, 0.072737, 0.129111, 0.095216, 0.112512, 0.109494, 0.152414, 0.144942, 0.120893, 0.135306, 0.115229, 0.115238, 0.086816, 0.109168, 0.103421, 0.102989, 0.101394, 0.094512]"
COc1cc(C)sc1-c1nc(C2CCCC2)nn1CC(=O)O,"[-0.131254, -0.185665, 0.230885, -0.323049, 0.12497, -0.361666, 0.053109, -0.210227, 0.27163, -0.497733, 0.309375, -0.028883, -0.145299, -0.116924, -0.113951, -0.146085, -0.410018, 0.115238, -0.20205, 0.676388, -0.534082, -0.555355, 0.113651, 0.103553, 0.099413, 0.142061, 0.129739, 0.129717, 0.135224, 0.07507, 0.072885, 0.076316, 0.064148, 0.060559, 0.063704, 0.060217, 0.074108, 0.077674, 0.151957, 0.125655, 0.424994]"
Cc1nc2ccc(Cl)cn2c1C(N)c1cccnc1,"[-0.378292, 0.213953, -0.512791, 0.270527, -0.157694, -0.15193, 0.099576, -0.117435, -0.086318, 0.023921, -0.07133, 0.150615, -0.688684, 0.007676, -0.090276, -0.138748, 0.087272, -0.346926, 0.054775, 0.137351, 0.116621, 0.126873, 0.14506, 0.132863, 0.129786, 0.071796, 0.29249, 0.285777, 0.108586, 0.116964, 0.082934, 0.085008]"
O=c1oc2ccc(Cl)cc2cc1Br,"[-0.506267, 0.560023, -0.228672, 0.240171, -0.176991, -0.115126, 0.140527, -0.130508, -0.177446, 0.005893, -0.070412, -0.061255, -0.057581, 0.151641, 0.134734, 0.142532, 0.148739]"
[S+](O)(c1c(C#N)c(OC)cc(OC)c1)Cc1ccccc1,"[0.690032, -0.476903, -0.036546, -0.130751, 0.254486, -0.394628, 0.306079, -0.166047, -0.133662, -0.352575, 0.337228, -0.173825, -0.136321, -0.244179, -0.298468, 0.078075, -0.136139, -0.07444, -0.075613, -0.08387, -0.144302, 0.457939, 0.113568, 0.128024, 0.113367, 0.146952, 0.112803, 0.112618, 0.125444, 0.158281, 0.181626, 0.173436, 0.109936, 0.116374, 0.11238, 0.115398, 0.114223]"
SC1=N/C(=C\C2C(=O)N(c3ccccc3)N=C2C)C(=O)N1,"[-0.144666, 0.381432, -0.485686, 0.059968, -0.076342, -0.170509, 0.475722, -0.483935, -0.036297, 0.176516, -0.188619, -0.077407, -0.126161, -0.076697, -0.195649, -0.292896, 0.281389, -0.400767, 0.528787, -0.498756, -0.444041, 0.195993, 0.128721, 0.148639, 0.113151, 0.105707, 0.103431, 0.106228, 0.125964, 0.136574, 0.140665, 0.141011, 0.34853]"
CC(C(=O)O)c1cnn(-c2ccccc2)c1-n1cccc1,"[-0.343099, -0.071519, 0.67877, -0.556654, -0.551062, -0.090717, -0.045467, -0.299412, 0.065467, 0.150272, -0.162581, -0.0815, -0.101504, -0.078825, -0.159707, 0.126723, -0.014091, -0.084254, -0.197398, -0.192754, -0.07616, 0.117809, 0.117162, 0.120699, 0.094848, 0.421179, 0.130612, 0.128834, 0.111262, 0.106872, 0.110559, 0.119658, 0.122683, 0.129682, 0.132467, 0.121147]"
Cc1nn(CCO)c(C)c1-n1ccnc1-c1ccncc1,"[-0.368324, 0.178991, -0.390265, 0.116313, -0.102751, 0.096581, -0.544095, 0.105793, -0.37904, -0.089932, 0.010837, -0.120146, -0.039584, -0.423729, 0.219239, 0.063008, -0.172316, 0.099466, -0.351952, 0.094085, -0.165988, 0.135293, 0.119115, 0.128561, 0.097877, 0.101382, 0.058682, 0.066712, 0.379676, 0.133237, 0.13445, 0.138988, 0.13439, 0.119848, 0.114019, 0.086631, 0.089816, 0.125132]"
O=S(=O)(c1ccccc1)C(O)CC(F)(F)F,"[-0.598502, 1.010866, -0.55539, -0.101671, -0.07315, -0.089622, -0.06395, -0.087599, -0.083186, 0.129388, -0.537155, -0.40716, 0.807161, -0.25568, -0.256148, -0.259664, 0.124675, 0.117881, 0.113271, 0.116749, 0.124143, 0.083639, 0.408999, 0.167605, 0.164502]"
CCC12c3ccccc3CC(Cc3ccccc31)N2C,"[-0.324507, -0.128826, 0.154038, -0.014654, -0.117358, -0.115098, -0.104014, -0.161166, 0.078846, -0.238062, 0.131621, -0.2149, 0.076997, -0.157898, -0.10634, -0.113795, -0.141878, -0.012451, -0.247424, -0.220132, 0.106678, 0.100756, 0.10356, 0.084539, 0.081025, 0.096459, 0.101008, 0.098958, 0.105391, 0.086392, 0.094848, 0.047324, 0.093651, 0.094175, 0.105582, 0.097317, 0.101295, 0.100423, 0.079807, 0.103043, 0.094773]"
COc1cccc(OC)c1-c1cnn(C)c(=O)c1CN,"[-0.131439, -0.192198, 0.247619, -0.278837, -0.026638, -0.277382, 0.245333, -0.19561, -0.132492, -0.181579, 0.067855, -0.019195, -0.244986, 0.112312, -0.247181, 0.401706, -0.561727, -0.075633, 0.062999, -0.694974, 0.112435, 0.098071, 0.100364, 0.118682, 0.107021, 0.119163, 0.111831, 0.099884, 0.099445, 0.108234, 0.121073, 0.121213, 0.130278, 0.062433, 0.05425, 0.276096, 0.281572]"
COC(=O)c1c(OC(C)=O)c2ccccc2c(=O)n1C,"[-0.130868, -0.228346, 0.553706, -0.490394, -0.078642, 0.147682, -0.308306, 0.703204, -0.498364, -0.529803, 0.014002, -0.115562, -0.071782, -0.090227, -0.088334, -0.064713, 0.45026, -0.551597, -0.035133, -0.222482, 0.115417, 0.108481, 0.10904, 0.159224, 0.173526, 0.155646, 0.116881, 0.113365, 0.113605, 0.118995, 0.113654, 0.114739, 0.123127]"
CON=C(Cc1ccc(O)c(Br)c1)C(=O)NCCS,"[-0.154662, -0.103832, -0.197815, 0.094303, -0.220247, 0.096206, -0.116562, -0.19354, 0.276753, -0.477538, -0.029418, -0.109073, -0.174986, 0.507731, -0.552011, -0.398513, 0.020154, -0.138294, -0.256513, 0.114803, 0.103529, 0.095933, 0.112543, 0.115783, 0.115405, 0.136222, 0.382268, 0.123724, 0.311028, 0.075264, 0.08007, 0.094249, 0.121704, 0.145333]"
Cc1cc(C(=O)C(C#N)c2ccc(Cl)cc2)c(C)o1,"[-0.405322, 0.281006, -0.293647, -0.199041, 0.448553, -0.449789, -0.160592, 0.318266, -0.450974, 0.069775, -0.112529, -0.144966, 0.161787, -0.136893, -0.149062, -0.119186, 0.306164, -0.417765, -0.198773, 0.143825, 0.135914, 0.134955, 0.162714, 0.134012, 0.126875, 0.132885, 0.131713, 0.12146, 0.153227, 0.134914, 0.140491]"
Nc1nncn1C(=O)COc1ccc(Cl)cc1Cl,"[-0.663578, 0.510956, -0.410537, -0.227636, 0.052439, -0.225025, 0.55677, -0.449986, -0.091532, -0.242893, 0.177325, -0.161393, -0.144138, 0.161012, -0.122307, -0.206193, 0.068531, -0.077568, 0.35157, 0.369593, 0.128436, 0.100624, 0.116252, 0.147931, 0.132787, 0.148562]"
O=S(=O)(Nc1ncccc1Br)c1ccccc1,"[-0.551752, 1.17041, -0.564014, -0.574897, 0.349082, -0.380224, 0.109906, -0.146876, -0.070071, -0.017527, -0.073433, -0.12014, -0.084147, -0.084725, -0.065003, -0.08633, -0.082847, 0.33008, 0.0915, 0.129091, 0.129137, 0.125007, 0.116791, 0.10987, 0.116895, 0.124217]"
COC(=O)Cc1cc(=O)[nH]c(N=C(N)Nc2ccccc2OC)n1,"[-0.131787, -0.267725, 0.641155, -0.531674, -0.352906, 0.349599, -0.429637, 0.589263, -0.607012, -0.433709, 0.593477, -0.670149, 0.649658, -0.675333, -0.412755, 0.120065, -0.16691, -0.121248, -0.075601, -0.231734, 0.179801, -0.189444, -0.129511, -0.539402, 0.109675, 0.108406, 0.099433, 0.149686, 0.140155, 0.155706, 0.332759, 0.339867, 0.358786, 0.282365, 0.12124, 0.10602, 0.107516, 0.124587, 0.098577, 0.100816, 0.107922]"
COC(=O)NC1CN(Cc2ccccc2)CC1C(=O)OC,"[-0.121228, -0.272201, 0.715928, -0.633735, -0.496484, 0.139278, -0.093131, -0.199429, -0.07091, 0.079387, -0.151591, -0.092744, -0.106947, -0.095937, -0.137007, -0.050759, -0.189791, 0.594865, -0.524814, -0.255939, -0.127273, 0.109956, 0.101308, 0.102462, 0.303573, 0.074614, 0.074429, 0.086869, 0.050728, 0.081757, 0.102644, 0.102088, 0.103158, 0.103806, 0.104512, 0.07003, 0.087896, 0.111546, 0.104384, 0.111111, 0.10359]"
O=C1C=C2[C@](C)([C@H]3O[C@@]13C(=C)CO)[C@@H](C)[C@H](O)CC2,"[-0.463068, 0.435471, -0.320437, 0.148323, 0.070517, -0.374714, 0.049972, -0.29561, 0.06518, 0.043944, -0.336002, 0.088688, -0.561287, -0.026519, -0.363545, 0.235041, -0.577137, -0.208586, -0.165773, 0.137871, 0.121575, 0.121766, 0.120539, 0.091882, 0.139729, 0.144427, 0.053077, 0.074387, 0.358381, 0.080837, 0.110952, 0.116963, 0.107474, 0.023552, 0.371924, 0.082152, 0.091565, 0.100168, 0.106322]"
CN(C)S(=O)(=O)N1CCCC1c1nccnc1Cl,"[-0.21286, -0.216947, -0.211099, 1.168198, -0.573395, -0.582531, -0.336028, -0.001361, -0.129913, -0.159275, 0.082331, 0.119249, -0.264793, 0.030785, 0.059769, -0.314546, 0.20221, -0.090157, 0.11683, 0.116196, 0.098323, 0.117571, 0.099969, 0.116224, 0.069717, 0.062734, 0.089822, 0.079479, 0.093793, 0.094053, 0.062254, 0.104249, 0.109147]"
c1ccc2c(c1)nnn2[O+]=C(N1CCCC1)N1CCCC1,"[-0.08452, -0.05474, -0.145344, 0.056458, 0.098447, -0.109642, -0.146324, -0.088747, 0.083541, -0.195808, 0.429087, -0.109449, -0.016908, -0.138968, -0.132578, -0.021836, -0.102114, -0.025737, -0.132006, -0.135411, -0.017147, 0.123115, 0.122478, 0.129559, 0.14123, 0.095336, 0.086711, 0.101047, 0.090104, 0.090548, 0.100642, 0.094139, 0.083551, 0.077162, 0.093016, 0.091748, 0.101135, 0.089779, 0.100519, 0.086242, 0.091685]"
CN1CCc2oc(N)c(C(=O)C(C)(C)c3ccccc3)c2C1,"[-0.225984, -0.173334, -0.018134, -0.211796, 0.14359, -0.234919, 0.465459, -0.649045, -0.322826, 0.40166, -0.506852, 0.092272, -0.374285, -0.369837, 0.067149, -0.136708, -0.08879, -0.108411, -0.093473, -0.143024, -0.067737, -0.043809, 0.096978, 0.076338, 0.097696, 0.045609, 0.073528, 0.105806, 0.092252, 0.346792, 0.355924, 0.121269, 0.117564, 0.106319, 0.11033, 0.111689, 0.110335, 0.104522, 0.101092, 0.10147, 0.101641, 0.105571, 0.062699, 0.053411]"
CCCN=C(N)N(C)[C@H](C)c1ccccc1Cl,"[-0.327266, -0.096434, 0.044728, -0.547374, 0.514733, -0.700141, -0.24866, -0.210198, 0.136955, -0.396979, -0.006029, -0.116273, -0.107215, -0.080465, -0.161701, 0.108903, -0.103935, 0.098582, 0.099892, 0.094266, 0.060601, 0.070313, 0.055999, 0.031221, 0.309384, 0.329049, 0.07991, 0.098558, 0.113507, 0.046806, 0.124952, 0.11129, 0.121148, 0.107788, 0.107647, 0.11189, 0.124547]"
CCOC(=O)N1CCN(C(O)=CSc2ccc(C)cc2)CC1,"[-0.365996, 0.13071, -0.314223, 0.652282, -0.608301, -0.231078, -0.039333, -0.032347, -0.186696, 0.425554, -0.483697, -0.46819, -0.085097, 0.05156, -0.1447, -0.15917, 0.141874, -0.373823, -0.152805, -0.143433, -0.037825, -0.03878, 0.115208, 0.116832, 0.114295, 0.064738, 0.061847, 0.074752, 0.106121, 0.086214, 0.077932, 0.389512, 0.139086, 0.110729, 0.109262, 0.115547, 0.115233, 0.114553, 0.109077, 0.10631, 0.074428, 0.100926, 0.073767, 0.087145]"
COC(=O)C(C)(C)N1CCN(c2ccccc2)CC1,"[-0.129707, -0.233507, 0.544597, -0.512634, 0.173237, -0.413165, -0.398043, -0.252901, -0.034003, -0.042072, -0.183949, 0.185532, -0.218922, -0.081894, -0.151996, -0.07749, -0.213266, -0.044032, -0.057063, 0.103702, 0.110333, 0.103838, 0.119943, 0.114779, 0.128476, 0.126449, 0.121356, 0.119432, 0.058997, 0.076426, 0.063766, 0.082952, 0.106108, 0.102559, 0.099327, 0.097448, 0.11387, 0.082784, 0.05968, 0.085013, 0.06404]"
CC(c1cn2ncsc2n1)n1cc(-c2nccn2C)nn1,"[-0.379679, 0.107291, 0.124879, -0.181341, 0.141912, -0.207639, -0.012585, 0.064431, 0.185415, -0.454792, 0.11054, -0.125878, 0.050323, 0.211185, -0.442338, -0.047629, -0.151527, 0.060121, -0.222568, -0.251411, -0.138547, 0.119489, 0.124936, 0.133612, 0.098549, 0.155132, 0.165796, 0.157907, 0.11717, 0.135248, 0.113832, 0.113153, 0.125013]"
N#CC(C#N)=Cc1ccc(-c2ccccc2C(=O)O)o1,"[-0.416653, 0.277735, 0.000517, 0.293627, -0.421904, -0.098265, 0.19658, -0.163234, -0.217447, 0.223595, 0.004635, -0.106226, -0.086058, -0.07201, -0.106809, -0.089081, 0.646062, -0.51782, -0.526728, -0.185026, 0.158843, 0.165375, 0.165421, 0.115108, 0.114327, 0.116465, 0.127978, 0.400995]"
NC(=O)c1ccc(NC(=O)C2CCNC2)cc1Cl,"[-0.712422, 0.615216, -0.574577, -0.135273, -0.065008, -0.202923, 0.278497, -0.432171, 0.54561, -0.500998, -0.13055, -0.16993, 0.01928, -0.439121, -0.011327, -0.274304, 0.149202, -0.121234, 0.347502, 0.352514, 0.125549, 0.133055, 0.310796, 0.087455, 0.076383, 0.082689, 0.06844, 0.054135, 0.242515, 0.074428, 0.061732, 0.144841]"
Cc1cc(CN2CCOCC2)c(NC(=O)c2ccco2)s1,"[-0.355232, 0.100823, -0.242257, -0.009763, -0.051302, -0.193494, -0.076376, 0.047371, -0.308799, 0.043933, -0.07766, 0.07681, -0.405303, 0.522334, -0.544473, 0.066604, -0.186009, -0.204693, 0.040608, -0.138179, -0.038524, 0.13215, 0.120158, 0.123546, 0.126104, 0.085698, 0.054614, 0.071112, 0.061876, 0.074675, 0.047191, 0.067232, 0.046951, 0.088441, 0.066923, 0.330509, 0.157081, 0.152963, 0.126355]"
N=C(N)c1cc(Cl)ccc1OCc1ccco1,"[-0.801168, 0.524103, -0.674345, -0.109946, -0.167586, 0.127666, -0.155068, -0.12677, -0.209407, 0.231343, -0.224524, -0.012148, 0.169092, -0.240993, -0.20447, 0.020843, -0.170457, 0.311428, 0.336223, 0.330582, 0.132243, 0.140288, 0.126834, 0.103831, 0.106789, 0.162228, 0.150293, 0.123098]"
CCc1[nH]c(=O)c(C#N)cc1C(=O)NCc1ccc(C)cc1,"[-0.31865, -0.156972, 0.300287, -0.350312, 0.526543, -0.553601, -0.128268, 0.296916, -0.446603, -0.02589, -0.207129, 0.53329, -0.536319, -0.412925, -0.010512, 0.057314, -0.139266, -0.158023, 0.153535, -0.37698, -0.164741, -0.148179, 0.114513, 0.114876, 0.105013, 0.102618, 0.107553, 0.334435, 0.131877, 0.292851, 0.081027, 0.095196, 0.111398, 0.110995, 0.117204, 0.11804, 0.119784, 0.107411, 0.101696]"
C#CCn1cnc(-c2ccccc2)c1NC(=O)c1ccnc(OCC)c1,"[-0.348796, -0.001422, 0.01532, -0.046784, 0.090963, -0.417789, 0.025384, 0.06961, -0.124802, -0.094308, -0.105041, -0.092186, -0.152182, 0.166651, -0.433305, 0.538012, -0.514178, 0.026376, -0.21653, 0.12729, -0.434022, 0.420178, -0.255687, 0.120454, -0.364134, -0.264378, 0.251277, 0.119063, 0.117133, 0.114111, 0.110505, 0.10729, 0.102424, 0.105659, 0.103662, 0.301242, 0.122458, 0.08926, 0.061148, 0.060433, 0.116493, 0.114897, 0.115353, 0.152899]"
COC(=O)c1c(C)nn(C(=O)c2cccs2)c1-c1snnc1C,"[-0.128267, -0.234776, 0.595951, -0.5345, -0.267598, 0.279129, -0.391678, -0.295123, 0.00944, 0.496055, -0.46111, -0.150928, -0.070924, -0.120134, -0.151401, 0.117155, 0.167386, -0.096594, 0.173356, -0.178785, -0.15249, 0.211242, -0.380531, 0.106919, 0.105233, 0.109975, 0.13625, 0.137612, 0.137845, 0.135563, 0.132404, 0.156039, 0.141503, 0.131864, 0.133919]"
CC1CC2OC(=O)C3=C2C(CCC3O)C12CC(c1ccoc1)OC2=O,"[-0.372198, 0.052709, -0.214826, 0.161469, -0.326733, 0.574693, -0.52758, -0.203532, 0.052162, -0.042418, -0.158825, -0.175676, 0.258423, -0.56551, -0.041077, -0.248844, 0.206171, -0.057271, -0.253254, 0.031256, -0.123056, -0.022575, -0.303163, 0.568806, -0.509527, 0.121283, 0.117856, 0.108743, 0.06406, 0.092818, 0.116818, 0.079639, 0.08092, 0.088596, 0.087073, 0.094157, 0.094987, 0.036292, 0.370474, 0.103774, 0.109638, 0.073294, 0.149614, 0.120004, 0.130335]"
CCCC[C@@H](C(N)=O)N1CCC(=Cc2cc(C)on2)CC1,"[-0.326174, -0.073077, -0.127131, -0.173051, -0.021344, 0.58202, -0.68214, -0.600598, -0.211037, -0.022998, -0.199509, 0.146061, -0.258574, 0.240803, -0.371946, 0.31339, -0.411414, -0.093371, -0.297956, -0.191279, -0.022994, 0.096991, 0.094029, 0.095965, 0.065078, 0.066328, 0.071654, 0.060278, 0.088054, 0.076512, 0.08735, 0.346086, 0.315763, 0.074732, 0.0457, 0.094227, 0.091997, 0.122699, 0.164409, 0.143696, 0.14533, 0.141044, 0.096417, 0.088642, 0.052406, 0.076931]"
O=c1n(CCC2OCCCO2)nc(-c2cccs2)n1C1CC1,"[-0.577767, 0.521085, -0.027593, -0.004841, -0.259261, 0.365208, -0.349446, 0.080709, -0.20827, 0.087297, -0.336112, -0.364573, 0.247328, -0.061267, -0.12907, -0.11884, -0.181984, 0.100297, -0.186252, 0.111188, -0.243957, -0.251391, 0.079852, 0.091483, 0.103205, 0.104844, 0.01503, 0.070225, 0.046942, 0.083845, 0.083304, 0.044175, 0.068084, 0.126321, 0.130656, 0.155273, 0.075628, 0.134489, 0.125108, 0.12286, 0.126182]"
CNC(=O)C1(Cc2ccccc2-c2ccsc2)CNCCO1,"[-0.166855, -0.373788, 0.466078, -0.554663, 0.17767, -0.251409, 0.0837, -0.138887, -0.107217, -0.106159, -0.144176, 0.028605, 0.058315, -0.169596, -0.204139, 0.094474, -0.228722, -0.068376, -0.385943, -0.030706, 0.050108, -0.272982, 0.084619, 0.112818, 0.096092, 0.306425, 0.094436, 0.094985, 0.094577, 0.101559, 0.103078, 0.107362, 0.126826, 0.149478, 0.154639, 0.053315, 0.078885, 0.249575, 0.078857, 0.044306, 0.041979, 0.070855]"
CCCCC(c1nnnn1C(C)(C)CC)N1CCN(C)CC1,"[-0.324565, -0.071645, -0.124864, -0.172826, 0.045815, 0.210756, -0.29509, -0.113517, -0.142704, 0.008436, 0.303763, -0.418732, -0.41238, -0.160979, -0.314077, -0.206865, -0.056865, -0.059044, -0.175901, -0.229658, -0.058332, -0.059438, 0.095735, 0.102738, 0.094701, 0.064586, 0.059496, 0.067676, 0.070273, 0.078469, 0.082589, 0.032732, 0.108304, 0.136836, 0.135321, 0.123608, 0.12832, 0.129681, 0.091281, 0.077373, 0.10993, 0.104687, 0.105751, 0.080657, 0.077378, 0.077154, 0.047512, 0.099863, 0.072132, 0.09923, 0.038801, 0.081042, 0.077717, 0.077137]"
O=C(OC1ON2c3c(cccc3)C(=O)C2(c2ccccc2)C1)C,"[-0.547321, 0.702621, -0.359024, 0.355211, -0.248725, -0.056856, 0.136171, -0.121514, -0.059413, -0.118732, -0.044431, -0.166141, 0.389666, -0.431126, 0.05724, 0.047628, -0.141573, -0.091075, -0.108218, -0.096518, -0.136959, -0.269961, -0.499529, 0.067004, 0.119019, 0.111835, 0.112839, 0.134222, 0.098425, 0.105451, 0.103425, 0.106327, 0.111535, 0.125509, 0.135131, 0.154879, 0.161377, 0.161601]"
Cc1c(C(=O)NC(c2nnn[nH]2)C2CC2)oc2c(Cl)cccc12,"[-0.352803, 0.07663, 0.003705, 0.506905, -0.52689, -0.451982, 0.105769, 0.270628, -0.309248, -0.086371, -0.107945, -0.189588, -0.058815, -0.227175, -0.235764, -0.181897, 0.149651, 0.055954, -0.093452, -0.146662, -0.094126, -0.116212, -0.045637, 0.13012, 0.129745, 0.131124, 0.302613, 0.102192, 0.333269, 0.098902, 0.114107, 0.118282, 0.112962, 0.115588, 0.130614, 0.116287, 0.119521]"
Cn1cnnc1C(=O)Nc1ccccc1C(F)(F)F,"[-0.23198, 0.057153, 0.06485, -0.27101, -0.226256, 0.081508, 0.511378, -0.545848, -0.430532, 0.226305, -0.164742, -0.056036, -0.086086, -0.073858, -0.205819, 0.775663, -0.255544, -0.249417, -0.249859, 0.128634, 0.12578, 0.130682, 0.13886, 0.327904, 0.128559, 0.112979, 0.115311, 0.121422]"
CN1C=C(c2ccc3ccccc3n2)C(C#N)c2ccccc21,"[-0.224734, -0.016202, 0.000969, -0.134882, 0.23385, -0.190177, -0.07303, 0.011451, -0.131893, -0.112057, -0.080279, -0.17458, 0.21129, -0.418193, -0.030585, 0.292971, -0.461998, -0.011534, -0.127778, -0.113825, -0.078208, -0.191263, 0.135411, 0.113411, 0.109202, 0.131903, 0.107838, 0.11044, 0.117126, 0.107865, 0.106217, 0.104561, 0.115053, 0.107261, 0.118212, 0.109144, 0.110729, 0.116315]"
Fc1cc(I)cnc1Cl,"[-0.12278, 0.217734, -0.178721, 0.032319, -0.061874, 0.060393, -0.301229, 0.166622, -0.085751, 0.163918, 0.109369]"
O=C1NS(=O)(=O)C(c2ccccc2)C1c1ccccc1,"[-0.512264, 0.583197, -0.582992, 1.188952, -0.556015, -0.558044, -0.196429, 0.074317, -0.142548, -0.080897, -0.090978, -0.084671, -0.123368, -0.161907, 0.08728, -0.146885, -0.089839, -0.103105, -0.088473, -0.135872, 0.381462, 0.131651, 0.116301, 0.107115, 0.109034, 0.108002, 0.109333, 0.119718, 0.107623, 0.105845, 0.1056, 0.105269, 0.113589]"
Clc1ccc(C=NNC2=NC(=O)/C(=C/C(=O)OC)S2)cc1,"[-0.129266, 0.164972, -0.160619, -0.109421, 0.043321, 0.023709, -0.133678, -0.184695, 0.353598, -0.519508, 0.557009, -0.465124, -0.003868, -0.254066, 0.608134, -0.520382, -0.24829, -0.126501, -0.048783, -0.08885, -0.149471, 0.134604, 0.117808, 0.102409, 0.303746, 0.155803, 0.105629, 0.11317, 0.10606, 0.119334, 0.133216]"
COc1ccc2nc(N=C(N)NC(C)=O)nc(C)c2c1,"[-0.133169, -0.216144, 0.252264, -0.191986, -0.135799, 0.224691, -0.501615, 0.553828, -0.639996, 0.646257, -0.667055, -0.488752, 0.662646, -0.490839, -0.54144, -0.473813, 0.342759, -0.408746, -0.074844, -0.246569, 0.096714, 0.109843, 0.096552, 0.123482, 0.123857, 0.354397, 0.338439, 0.280735, 0.154803, 0.157848, 0.157289, 0.13789, 0.138014, 0.130341, 0.128117]"
O=C(c1n2n3c(ncc3)ccc2c(C#N)c1)C1CC1,"[-0.45975, 0.409724, -0.037175, 0.113619, 0.096039, 0.242937, -0.426021, 0.000985, -0.141053, -0.142405, -0.144118, 0.107786, -0.073835, 0.300161, -0.458072, -0.182078, -0.128808, -0.208687, -0.197852, 0.128469, 0.154338, 0.156198, 0.145964, 0.158442, 0.103745, 0.122357, 0.118118, 0.120337, 0.120634]"
COc1ccccc1C1(C)Nc2ccccc2C(=O)N1C(C)C,"[-0.138642, -0.176561, 0.228129, -0.245696, -0.059449, -0.14158, -0.081191, -0.120917, 0.391763, -0.44622, -0.446653, 0.249258, -0.226685, -0.057566, -0.16265, -0.069508, -0.16487, 0.49, -0.574268, -0.277882, 0.232722, -0.389379, -0.3888, 0.112013, 0.099297, 0.098513, 0.119516, 0.106362, 0.107234, 0.106506, 0.123376, 0.124172, 0.117566, 0.294745, 0.119091, 0.102843, 0.10493, 0.111496, 0.062655, 0.115649, 0.101729, 0.12058, 0.115509, 0.102612, 0.110248]"
NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1,"[-0.679055, 0.586051, -0.56643, 0.069738, -0.308088, 0.285645, -0.369571, 0.218966, 0.126771, -0.195256, -0.196794, 0.060843, -0.13353, -0.214071, 0.026995, 0.576255, -0.189332, -0.19147, -0.16705, 0.124205, -0.313019, 0.338031, 0.352324, 0.176114, 0.152699, 0.149324, 0.124163, 0.155542]"
COc1ccc(OC)c(C=Cc2ccnc(N)c2)c1,"[-0.127519, -0.222725, 0.236218, -0.224089, -0.218225, 0.187593, -0.208169, -0.126469, 0.014996, -0.103143, -0.14236, 0.172255, -0.262179, 0.114168, -0.467217, 0.458043, -0.695073, -0.329175, -0.241321, 0.092316, 0.091517, 0.106913, 0.12105, 0.120556, 0.092969, 0.107952, 0.093498, 0.105335, 0.111219, 0.116529, 0.083289, 0.335871, 0.342502, 0.134286, 0.128591]"
O=C1N2c3c(cccc3CCC2)C(=O)[C@@]1(N=[N+]=[N-])Cc1ccccc1,"[-0.504595, 0.441166, -0.141458, 0.114916, -0.130229, -0.070109, -0.115835, -0.106996, 0.029954, -0.161109, -0.151913, -0.016206, 0.390105, -0.417495, 0.044377, -0.297753, 0.397476, -0.247643, -0.226655, 0.103124, -0.131377, -0.089328, -0.10584, -0.089683, -0.149969, 0.118908, 0.11121, 0.110632, 0.089761, 0.093892, 0.088061, 0.09534, 0.081918, 0.098561, 0.123006, 0.105864, 0.105174, 0.104667, 0.102323, 0.102099, 0.10166]"
[O-][N+](=O)c1c2c(c3c(cc2)cccc3)cc2c1C(O)C(O)C=C2,"[-0.364899, 0.589133, -0.371485, -0.019488, 0.033021, 0.040267, 0.02571, 0.066028, -0.116816, -0.138961, -0.136637, -0.091502, -0.091954, -0.132976, -0.156314, 0.070635, -0.049355, 0.14049, -0.542099, 0.186653, -0.546595, -0.170214, -0.140397, 0.119822, 0.115291, 0.110456, 0.109974, 0.109668, 0.105785, 0.115346, 0.071732, 0.373875, 0.072526, 0.371949, 0.119641, 0.121691]"
Cc1nc(C2CCCN2CC(=O)Nc2sc(C)c(C)c2C)no1,"[-0.445675, 0.46913, -0.488669, 0.29851, 0.046637, -0.159485, -0.142499, -0.031611, -0.175245, -0.165322, 0.577101, -0.594426, -0.414047, 0.063261, -0.071636, 0.039368, -0.350918, 0.019221, -0.337553, 0.022393, -0.341043, -0.292394, -0.110625, 0.159269, 0.158062, 0.163671, 0.083992, 0.084815, 0.085941, 0.083145, 0.074778, 0.081146, 0.05672, 0.095413, 0.092774, 0.322804, 0.121127, 0.12707, 0.121348, 0.112821, 0.102469, 0.115686, 0.117001, 0.111974, 0.113501]"
CC(Cc1ccsc1)n1c(N)nc2ccc(F)cc12,"[-0.391874, 0.197956, -0.220228, 0.106741, -0.173589, -0.187505, 0.08623, -0.261367, -0.194236, 0.501208, -0.683287, -0.583219, 0.141057, -0.136338, -0.255017, 0.288987, -0.172537, -0.329198, 0.120963, 0.123792, 0.120981, 0.122831, 0.053004, 0.10014, 0.105588, 0.128416, 0.15232, 0.155864, 0.332806, 0.350082, 0.123731, 0.133693, 0.142001]"
S(C1C(=O)N(c2cnn(C)c2)CCC1)Cc1onc(C2CC2)n1,"[-0.087933, -0.103596, 0.485661, -0.532971, -0.162762, 0.090534, -0.103174, -0.32365, 0.206442, -0.243251, -0.210387, -0.013312, -0.150712, -0.144934, -0.254974, 0.415596, -0.095412, -0.302785, 0.330079, -0.077318, -0.20982, -0.212308, -0.49051, 0.116435, 0.136083, 0.117965, 0.134711, 0.116904, 0.1426, 0.06874, 0.088243, 0.094926, 0.088084, 0.077146, 0.090156, 0.169577, 0.152996, 0.11184, 0.122058, 0.119513, 0.122178, 0.121343]"
NCC1COc2c(Cl)cc(Br)cc2C1,"[-0.689089, 0.043298, -0.036163, 0.039345, -0.238559, 0.145636, 0.064968, -0.102775, -0.202662, 0.108238, -0.139227, -0.189685, 0.029812, -0.188699, 0.287943, 0.272048, 0.068907, 0.034022, 0.074088, 0.085646, 0.067335, 0.142521, 0.128533, 0.101851, 0.092667]"
O=C(O)C1CNCc2sc(Br)cc21,"[-0.54812, 0.679367, -0.539191, -0.168236, -0.001434, -0.417438, -0.01368, -0.048799, 0.039078, 0.005198, -0.063935, -0.211361, 0.035291, 0.418512, 0.117708, 0.076111, 0.074813, 0.249236, 0.079144, 0.091575, 0.146161]"
CCS(=O)(=O)N(CC(=O)O)C(C)c1ccccc1,"[-0.30285, -0.262042, 1.148178, -0.576059, -0.59161, -0.322941, -0.174533, 0.665804, -0.543796, -0.545606, 0.148253, -0.403354, 0.047077, -0.134904, -0.08997, -0.102258, -0.089072, -0.134332, 0.114334, 0.114749, 0.123131, 0.137331, 0.144297, 0.140733, 0.120524, 0.423527, 0.060731, 0.118468, 0.118969, 0.118001, 0.105106, 0.104604, 0.10541, 0.102938, 0.111163]"
CSc1cccc2sc(N3CC(C(=O)O)C3)nc12,"[-0.342014, -0.05586, -0.00319, -0.15267, -0.094803, -0.148294, -0.008413, -0.040914, 0.267635, -0.162521, -0.031348, -0.176973, 0.663738, -0.51633, -0.555935, -0.038912, -0.408994, 0.14172, 0.12451, 0.146326, 0.13329, 0.115215, 0.110462, 0.118961, 0.089916, 0.090577, 0.125705, 0.424839, 0.097318, 0.086958]"
CCCOc1cccc2oc(-c3ccc(N)cc3)cc(=O)c12,"[-0.328373, -0.104699, 0.053927, -0.206534, 0.28506, -0.284545, -0.024788, -0.261964, 0.2711, -0.188649, 0.272765, -0.054061, -0.08643, -0.240606, 0.324088, -0.659642, -0.23667, -0.087674, -0.393663, 0.461624, -0.518353, -0.246216, 0.098591, 0.10375, 0.09866, 0.082524, 0.081905, 0.065638, 0.063495, 0.122008, 0.111934, 0.136619, 0.111339, 0.125102, 0.331711, 0.33242, 0.124007, 0.109704, 0.154894]"
CCc1nc2ccccn2c1N(C(C)=O)c1ccc2c(c1)OCO2,"[-0.314606, -0.117996, 0.139124, -0.500518, 0.28936, -0.191274, -0.07224, -0.164895, 0.004216, -0.024838, 0.056462, -0.242096, 0.597138, -0.483032, -0.533768, 0.182681, -0.197846, -0.183607, 0.143444, 0.16682, -0.276525, -0.25162, 0.224121, -0.256681, 0.108442, 0.1054, 0.099021, 0.086776, 0.095485, 0.14048, 0.116295, 0.125363, 0.11773, 0.15462, 0.14513, 0.153407, 0.115947, 0.137673, 0.159655, 0.074912, 0.071844]"
CCc1c(C2=CCC(=O)CC2)ccc2c1CCC(=O)C2,"[-0.320593, -0.115106, 0.014543, 0.002534, 0.052912, -0.155008, -0.245558, 0.525881, -0.514377, -0.25398, -0.145816, -0.151982, -0.163323, 0.062705, -0.004225, -0.144005, -0.26135, 0.532504, -0.514024, -0.297024, 0.101794, 0.101956, 0.102259, 0.074289, 0.068752, 0.104136, 0.122743, 0.123083, 0.111282, 0.117861, 0.08662, 0.093349, 0.106479, 0.109209, 0.087213, 0.088395, 0.123273, 0.116497, 0.124597, 0.131505]"
CCNC(=O)C(C)(C)CNC(C)c1occc1Br,"[-0.362208, 0.069319, -0.410559, 0.505981, -0.598251, 0.10641, -0.372789, -0.372524, -0.022151, -0.438048, 0.150942, -0.37634, 0.127688, -0.150461, 0.033324, -0.250859, -0.029471, -0.075905, 0.110992, 0.110343, 0.109111, 0.066385, 0.061652, 0.306078, 0.120008, 0.11257, 0.109308, 0.121286, 0.11756, 0.11074, 0.048894, 0.06759, 0.215609, 0.04895, 0.119663, 0.115364, 0.115327, 0.12068, 0.157792]"
Cc1c(C2N3CC4(C)CN2CC(C)(C3)C4N)c2ccccc2n1C,"[-0.38252, 0.161044, -0.180489, 0.194599, -0.236724, -0.089274, 0.091798, -0.371856, -0.084288, -0.231792, -0.074321, 0.092308, -0.375849, -0.082735, 0.11792, -0.699797, -0.020855, -0.124665, -0.143834, -0.114537, -0.201284, 0.096534, -0.03978, -0.211248, 0.121851, 0.118673, 0.120404, 0.048819, 0.067641, 0.069574, 0.104949, 0.109285, 0.108988, 0.068975, 0.069003, 0.070424, 0.067536, 0.107518, 0.109067, 0.111736, 0.067176, 0.068439, 0.010703, 0.281252, 0.283816, 0.093234, 0.096901, 0.096884, 0.106871, 0.100477, 0.112107, 0.119344]"
O=C1N[C@@]2(C[C@@H]3CC[C@H](C2)N3Cc2ccccc2)Nc2ccccc21,"[-0.590144, 0.557472, -0.491554, 0.421602, -0.283678, 0.127832, -0.186202, -0.187156, 0.131323, -0.297274, -0.258154, -0.078462, 0.084314, -0.141579, -0.098842, -0.104009, -0.099088, -0.141393, -0.460294, 0.258692, -0.231836, -0.05227, -0.160992, -0.064306, -0.17396, 0.297165, 0.10208, 0.098158, 0.057976, 0.079419, 0.077153, 0.07518, 0.08237, 0.056397, 0.102931, 0.093057, 0.074484, 0.074792, 0.101615, 0.103717, 0.102626, 0.103719, 0.100872, 0.296744, 0.122671, 0.101632, 0.106395, 0.108806]"
Cc1nc2c(o1)CCc1ccccc1C2N1CCN(C)CC1,"[-0.435974, 0.443777, -0.460977, 0.049328, 0.129216, -0.233205, -0.173875, -0.151418, 0.056256, -0.15367, -0.107745, -0.105754, -0.132995, -0.001197, 0.058841, -0.205847, -0.059492, -0.046853, -0.180688, -0.228117, -0.048118, -0.057063, 0.151928, 0.146018, 0.146763, 0.100356, 0.096681, 0.090569, 0.08577, 0.103276, 0.102611, 0.102916, 0.099813, 0.055622, 0.078974, 0.050357, 0.045048, 0.072452, 0.097564, 0.096663, 0.0729, 0.04622, 0.073614, 0.082154, 0.047299]"
CCC(CO)NC(=O)C(NC(N)=O)c1ccccc1,"[-0.322274, -0.131553, 0.132935, 0.06802, -0.578557, -0.446365, 0.519025, -0.529278, 0.010877, -0.499153, 0.745656, -0.752008, -0.62855, 0.049527, -0.141465, -0.093956, -0.103225, -0.09228, -0.136853, 0.1062, 0.10503, 0.102556, 0.079987, 0.079711, 0.063667, 0.043772, 0.065037, 0.351313, 0.30518, 0.093942, 0.307249, 0.34394, 0.348046, 0.105809, 0.105972, 0.101745, 0.105801, 0.114522]"
Cc1ccc(C(CN)n2ncc3ccccc23)s1,"[-0.361716, 0.098021, -0.199385, -0.159867, -0.027823, 0.062571, 0.03433, -0.673584, 0.055942, -0.272391, -0.071525, -0.021673, -0.115119, -0.128678, -0.082147, -0.180179, 0.097536, -0.017881, 0.122405, 0.122956, 0.131656, 0.126527, 0.127403, 0.084822, 0.045096, 0.075429, 0.286926, 0.280796, 0.128149, 0.111564, 0.103946, 0.10408, 0.111811]"
CCOC(=O)C1=C(C)Oc2ncn3nc(C)nc3c2C1c1ccco1,"[-0.37498, 0.130878, -0.289422, 0.596456, -0.53348, -0.270934, 0.3314, -0.417451, -0.204866, 0.35883, -0.421432, 0.199209, 0.098515, -0.411679, 0.435484, -0.415715, -0.511086, 0.282172, -0.160664, -0.014288, 0.180429, -0.235627, -0.203798, 0.02507, -0.163788, 0.118539, 0.11937, 0.113691, 0.065462, 0.064629, 0.142206, 0.13909, 0.142499, 0.126489, 0.145878, 0.146247, 0.147896, 0.108801, 0.156207, 0.141031, 0.112736]"
CCN(C(=O)Cc1ccc(Cl)cc1Cl)c1ccc(C)nn1,"[-0.362335, 0.036087, -0.22832, 0.534931, -0.55811, -0.306115, 0.065251, -0.110569, -0.163712, 0.17066, -0.135068, -0.225734, 0.10683, -0.067012, 0.302581, -0.145545, -0.121314, 0.272112, -0.409532, -0.267249, -0.262794, 0.116524, 0.100114, 0.123105, 0.085168, 0.07623, 0.151759, 0.127282, 0.132213, 0.136099, 0.151809, 0.131198, 0.139071, 0.128355, 0.137696, 0.138335]"
Cc1ccc(-c2nc(CNc3cnccc3CO)co2)cc1,"[-0.381365, 0.172267, -0.163038, -0.095791, -0.023388, 0.348548, -0.462323, 0.13205, -0.012348, -0.386899, 0.139977, -0.028599, -0.337925, 0.052337, -0.183913, -0.00995, 0.089531, -0.532185, -0.056906, -0.173245, -0.107227, -0.163624, 0.11967, 0.121765, 0.123116, 0.117231, 0.110523, 0.089667, 0.082373, 0.2614, 0.087021, 0.083398, 0.114294, 0.083092, 0.053454, 0.37264, 0.137422, 0.113693, 0.113258]"
FC(F)(F)c1nc2c(ncnc2N)n1[C@@H]1O[C@H](CO)[C@@H](O)C1,"[-0.233427, 0.73406, -0.244887, -0.226003, 0.086519, -0.359735, -0.048295, 0.283218, -0.451106, 0.277537, -0.503585, 0.445602, -0.625982, -0.149553, 0.30743, -0.332541, 0.098733, 0.053189, -0.544067, 0.208354, -0.573466, -0.273122, 0.082166, 0.353277, 0.351132, 0.057106, 0.060699, 0.058225, 0.065311, 0.373106, 0.041465, 0.380929, 0.130912, 0.1168]"
CCOC(=O)c1cc2ccccc2cc(C(=O)OCC)c1=O,"[-0.364896, 0.122112, -0.293789, 0.592146, -0.515473, -0.177651, -0.073907, 0.062687, -0.131394, -0.081061, -0.084284, -0.13139, 0.062081, -0.075067, -0.176803, 0.589676, -0.514307, -0.294816, 0.12478, -0.361854, 0.475691, -0.424786, 0.113882, 0.118012, 0.1159, 0.066553, 0.069136, 0.125128, 0.11767, 0.110652, 0.113551, 0.11797, 0.125983, 0.065738, 0.067172, 0.116958, 0.113301, 0.114699]"
Clc1ncc(CN2/C(=C/[N+]([O-])=O)OCC2)cc1,"[-0.128682, 0.298396, -0.361749, 0.058291, 0.01993, -0.054975, -0.162283, 0.391583, -0.408734, 0.656667, -0.452696, -0.470491, -0.215172, 0.052895, -0.055107, -0.057437, -0.191242, 0.099359, 0.107963, 0.086827, 0.152429, 0.0931, 0.091864, 0.089208, 0.090033, 0.123386, 0.146641]"
CN1Cc2ccccc2CC1C(=O)N1CCCC12CC=CC2,"[-0.23088, -0.172364, -0.058691, 0.031082, -0.150921, -0.114418, -0.106478, -0.156392, 0.07313, -0.20361, -0.003653, 0.458997, -0.539426, -0.225102, -0.017798, -0.130311, -0.198567, 0.262193, -0.201132, -0.113596, -0.118086, -0.201308, 0.102645, 0.077371, 0.106635, 0.05456, 0.081625, 0.107087, 0.103208, 0.101007, 0.108447, 0.099619, 0.095822, 0.047643, 0.063375, 0.063863, 0.085376, 0.077486, 0.093653, 0.084072, 0.081157, 0.09979, 0.103432, 0.1039, 0.092587, 0.082968]"
CC(=O)Nc1c(N(C)C)cnn(-c2ccccc2)c1=O,"[-0.482239, 0.655178, -0.594487, -0.412905, 0.005591, 0.095594, -0.099568, -0.220262, -0.230046, -0.054622, -0.204809, 0.030068, 0.148189, -0.152274, -0.081826, -0.104424, -0.082995, -0.166435, 0.383149, -0.52872, 0.153254, 0.166996, 0.139214, 0.300141, 0.112685, 0.111005, 0.094852, 0.090674, 0.115027, 0.115491, 0.117386, 0.130416, 0.109261, 0.10732, 0.109913, 0.12421]"
CC(=O)n1cc(C(=O)c2cc(Cl)ccc2O)cn1,"[-0.4958, 0.595444, -0.471783, 0.034875, -0.028915, -0.136765, 0.445612, -0.467654, -0.127556, -0.14743, 0.124534, -0.140529, -0.107412, -0.227512, 0.302579, -0.48731, 0.038211, -0.284213, 0.165331, 0.165059, 0.166048, 0.138626, 0.140218, 0.130075, 0.13569, 0.415859, 0.124718]"
Cn1cc(C2CC3(C)NC(=O)C2C(=O)N3)c2ccccc12,"[-0.2189, 0.027087, -0.123278, -0.080888, 0.04595, -0.280406, 0.448997, -0.427321, -0.509478, 0.578992, -0.570543, -0.269364, 0.5809, -0.573353, -0.50685, -0.036468, -0.129484, -0.132937, -0.110787, -0.189522, 0.099925, 0.105453, 0.127745, 0.107652, 0.124561, 0.075943, 0.104922, 0.104948, 0.140385, 0.140953, 0.133725, 0.327115, 0.13981, 0.330209, 0.101529, 0.099361, 0.10195, 0.111464]"
O=C1c2c(c(O)c(OC)c(O)c2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2C1,"[-0.489755, 0.471746, -0.064292, -0.097691, 0.196614, -0.445192, 0.019941, -0.189929, -0.121454, 0.228494, -0.481259, -0.275691, 0.15414, -0.308609, 0.106775, 0.057145, -0.559445, 0.135307, -0.585599, 0.177743, -0.577981, -0.100064, -0.28242, 0.385132, 0.099789, 0.098114, 0.099418, 0.414073, 0.130964, 0.056875, 0.048527, 0.071887, 0.056102, 0.380534, 0.062811, 0.390301, 0.037342, 0.382927, 0.085446, 0.108818, 0.122418]"
CC1COC2(CCN(C(=O)c3nccc4ccccc34)C2)C1,"[-0.36526, 0.066448, 0.031753, -0.342701, 0.305035, -0.223659, -0.005027, -0.1515, 0.443196, -0.555149, 0.104422, -0.348809, 0.074374, -0.193883, 0.101928, -0.1428, -0.074509, -0.091392, -0.119616, -0.003758, -0.10083, -0.250269, 0.103963, 0.104715, 0.106951, 0.050054, 0.068225, 0.04636, 0.090384, 0.10749, 0.069651, 0.069204, 0.092936, 0.125521, 0.114522, 0.106506, 0.111679, 0.116054, 0.078026, 0.094004, 0.094248, 0.091513]"
c1cc2c(cc1Cc1ccc3n1CCNC3)OCO2,"[-0.161161, -0.196293, 0.1437, 0.160072, -0.268099, 0.104764, -0.214637, 0.111156, -0.276328, -0.283905, 0.095315, -0.053399, -0.041051, -0.011275, -0.428439, -0.020354, -0.260648, 0.222756, -0.260559, 0.10545, 0.13428, 0.137828, 0.110653, 0.090232, 0.125765, 0.126203, 0.085627, 0.070672, 0.081903, 0.0465, 0.251318, 0.051199, 0.074585, 0.072802, 0.073367]"
O=C(O)c1cn(NC(=O)C2CCNCC2)c(=O)c2ccccc12,"[-0.578714, 0.659167, -0.534078, -0.207124, 0.032481, 0.053648, -0.367692, 0.533838, -0.498633, -0.091104, -0.173645, 0.017394, -0.446892, 0.0267, -0.177316, 0.442009, -0.523329, -0.093317, -0.087119, -0.102979, -0.065236, -0.141071, 0.10136, 0.426598, 0.136988, 0.29846, 0.085873, 0.087592, 0.080831, 0.06476, 0.052506, 0.238228, 0.065853, 0.064029, 0.085464, 0.077935, 0.117378, 0.112506, 0.110265, 0.116386]"
CN1CCc2cc(Cl)c(O)cc2C(C2C=CC=CC=C2)C1,"[-0.227915, -0.189254, -0.01913, -0.184162, 0.051819, -0.200283, 0.006981, -0.120351, 0.261471, -0.484513, -0.259002, 0.043354, -0.046838, 0.012976, -0.097084, -0.108989, -0.088086, -0.090974, -0.113217, -0.102294, -0.059913, 0.073806, 0.100413, 0.095225, 0.071656, 0.055562, 0.085187, 0.090478, 0.126077, 0.390989, 0.134606, 0.073007, 0.065244, 0.085853, 0.094732, 0.090539, 0.091678, 0.09613, 0.090399, 0.06105, 0.042771]"
CC(=O)Oc1c(Br)cc(C)cc1Br,"[-0.496744, 0.688, -0.521444, -0.312884, 0.159212, 0.033627, -0.077314, -0.189888, 0.189767, -0.373177, -0.192385, 0.035464, -0.077673, 0.168123, 0.159607, 0.168003, 0.131307, 0.125116, 0.125097, 0.126157, 0.132029]"
OC1CC(c2nc(C3CC3)no2)N(C2CCOCC2)C1,"[-0.586632, 0.263888, -0.243356, 0.040251, 0.361473, -0.483345, 0.334514, -0.07846, -0.213663, -0.212931, -0.313339, -0.097177, -0.240905, 0.129647, -0.22129, 0.077976, -0.31004, 0.073326, -0.22844, -0.085842, 0.3775, 0.024204, 0.099416, 0.102245, 0.088298, 0.111443, 0.118541, 0.121725, 0.11894, 0.118368, 0.034926, 0.092002, 0.080526, 0.042219, 0.065431, 0.060904, 0.042476, 0.088366, 0.088263, 0.095879, 0.062672]"
s1c(N=Cc2c(O)cc(O)cc2)c(C#N)c2c1N1CCC2CC1,"[0.034913, 0.134505, -0.34336, 0.148632, -0.11799, 0.337551, -0.476312, -0.419918, 0.378291, -0.493377, -0.261507, -0.048887, -0.104907, 0.305713, -0.467938, -0.034751, 0.047329, -0.237499, -0.020859, -0.184274, 0.030329, -0.183963, -0.024807, 0.078688, 0.40727, 0.153254, 0.414393, 0.13954, 0.109172, 0.072594, 0.075394, 0.082654, 0.08178, 0.074386, 0.082202, 0.081637, 0.07567, 0.074452]"
Sc1oc2c(n1)cc1c(c2)C(=O)c2c(cccc2)C1=O,"[-0.110434, 0.385365, -0.21677, 0.197143, 0.153551, -0.441887, -0.133193, -0.055275, -0.040186, -0.173402, 0.39593, -0.448284, -0.046162, -0.045808, -0.084347, -0.070391, -0.070761, -0.08611, 0.398534, -0.446949, 0.195236, 0.139681, 0.147565, 0.116473, 0.111828, 0.111791, 0.116862]"
C=CCO[C@@H]1CC[C@H](C)[C@]2(Cc3cc(C(=O)O)ccc3O2)C1(C)C,"[-0.339315, -0.069913, 0.06111, -0.304387, 0.14629, -0.194888, -0.150113, 0.00322, -0.355979, 0.219505, -0.24601, 0.009857, -0.120259, -0.129228, 0.639564, -0.544566, -0.542749, -0.097498, -0.21037, 0.243827, -0.277053, 0.095515, -0.371424, -0.38568, 0.135715, 0.131944, 0.100418, 0.07446, 0.056941, 0.042785, 0.084428, 0.085543, 0.0744, 0.07753, 0.064284, 0.106243, 0.105882, 0.110408, 0.110752, 0.112066, 0.128576, 0.401736, 0.11191, 0.135355, 0.103916, 0.117284, 0.111148, 0.106627, 0.11777, 0.112424]"
CC(=O)N1Cc2cncc3c(Br)oc(c23)C1,"[-0.476538, 0.579986, -0.564148, -0.205344, -0.064012, 0.043302, -0.018068, -0.328783, 0.10851, -0.084337, 0.139224, -0.048832, -0.139395, 0.182749, -0.100497, -0.084742, 0.155245, 0.147705, 0.150474, 0.101833, 0.097963, 0.097592, 0.087929, 0.098417, 0.123766]"
CC(C)n1c(Cc2ccc(F)cc2)c(C(=O)O)sc1=O,"[-0.396119, 0.234619, -0.39198, -0.153589, 0.235317, -0.255182, 0.097998, -0.115744, -0.2179, 0.290707, -0.174105, -0.227855, -0.122774, -0.281586, 0.677184, -0.590405, -0.528089, -0.006927, 0.42904, -0.507301, 0.101872, 0.11974, 0.129127, 0.067379, 0.11348, 0.1276, 0.131993, 0.122954, 0.132812, 0.108519, 0.143894, 0.148444, 0.122844, 0.434033]"
CC(=O)N1CC=C(c2ccc(OCC(O)c3ccccc3)cc2)CC1,"[-0.47748, 0.568799, -0.578179, -0.200028, -0.007674, -0.202353, 0.055022, 0.03149, -0.122849, -0.21333, 0.259768, -0.251371, 0.021087, 0.185788, -0.558251, 0.023246, -0.147162, -0.094722, -0.10972, -0.095461, -0.140407, -0.238743, -0.118611, -0.191452, -0.026459, 0.14723, 0.144098, 0.14905, 0.069394, 0.096362, 0.112909, 0.109983, 0.130149, 0.072532, 0.076882, 0.049057, 0.37658, 0.103456, 0.104305, 0.103515, 0.104272, 0.108298, 0.119238, 0.108056, 0.096955, 0.089876, 0.076707, 0.080147]"
N#CCn1c(CSc2ccccc2F)nc2ccccc2c1=O,"[-0.426563, 0.302259, -0.054481, -0.182235, 0.369999, -0.253785, -0.059268, -0.065876, -0.100402, -0.115232, -0.058218, -0.226867, 0.26716, -0.156713, -0.447046, 0.237716, -0.169215, -0.054895, -0.102092, -0.07376, -0.131445, 0.495528, -0.519636, 0.134925, 0.157244, 0.132029, 0.162439, 0.104832, 0.110761, 0.108282, 0.144863, 0.129261, 0.110568, 0.114399, 0.115463]"
NC(C1=CCCCC1)c1ccc(OC(F)F)cc1,"[-0.704707, 0.135841, 0.024564, -0.165311, -0.110258, -0.123935, -0.115194, -0.162099, 0.017317, -0.119182, -0.233029, 0.262333, -0.333156, 0.606574, -0.225595, -0.235364, -0.193557, -0.110791, 0.280615, 0.287007, 0.058095, 0.088364, 0.073293, 0.070428, 0.06365, 0.069009, 0.068648, 0.06502, 0.077508, 0.072899, 0.109564, 0.125785, 0.038385, 0.132998, 0.104283]"
O=C(NC(C(=O)C(=O)N)Cc1ccccc1)c1[nH]c(=O)ccc1C,"[-0.518178, 0.516923, -0.429054, 0.072732, 0.32818, -0.393925, 0.51202, -0.530095, -0.660715, -0.223498, 0.111603, -0.143223, -0.086217, -0.101297, -0.085485, -0.158023, 0.053169, -0.337859, 0.550743, -0.607115, -0.264538, -0.063971, 0.054605, -0.36683, 0.301185, 0.099284, 0.362297, 0.344342, 0.101618, 0.113058, 0.114569, 0.103105, 0.101555, 0.101286, 0.103792, 0.316631, 0.139349, 0.121576, 0.120334, 0.121532, 0.104535]"
NCC#Cc1ccsc1Cn1ncc2ccccc12,"[-0.697712, 0.107163, -0.120655, -0.156274, 0.077815, -0.155499, -0.18084, 0.077865, -0.044529, -0.064869, 0.068832, -0.322782, -0.045602, -0.024351, -0.120663, -0.129641, -0.088193, -0.172973, 0.09723, 0.289876, 0.301206, 0.087539, 0.094877, 0.140371, 0.164142, 0.120186, 0.11136, 0.133651, 0.120313, 0.111923, 0.112235, 0.108]"
CC1(C2CCN(CC(N)=O)CC2)CN(Cc2ccccc2)C(=O)CO1,"[-0.439196, 0.284976, -0.044931, -0.160553, -0.032822, -0.180214, -0.181454, 0.621218, -0.687513, -0.627729, -0.029087, -0.173987, -0.120617, -0.161436, -0.062798, 0.076012, -0.138308, -0.093509, -0.108212, -0.093895, -0.152698, 0.475489, -0.566733, -0.065892, -0.26556, 0.125671, 0.119284, 0.127868, 0.062131, 0.074927, 0.077368, 0.060449, 0.052698, 0.114243, 0.09725, 0.349052, 0.316322, 0.048496, 0.066553, 0.074834, 0.078483, 0.075716, 0.097191, 0.101714, 0.082645, 0.113486, 0.105008, 0.103946, 0.102776, 0.103574, 0.110456, 0.087311]"
N#Cc1nnn(-c2nccs2)c1-c1ccncc1,"[-0.401142, 0.284272, 0.026277, -0.183846, -0.086877, 0.066382, 0.20965, -0.329044, 0.04423, -0.210075, 0.104671, 0.097613, 0.075848, -0.15058, 0.101902, -0.331297, 0.102997, -0.16991, 0.13011, 0.174344, 0.127701, 0.09221, 0.091654, 0.132912]"
Cc1c(-c2ccc(C(=O)O)s2)c(=O)[nH]c2ccccc12,"[-0.375393, 0.162851, -0.168255, 0.07015, -0.161965, -0.072271, -0.183972, 0.648679, -0.533756, -0.541505, 0.063499, 0.525484, -0.585362, -0.380678, 0.226262, -0.210139, -0.057571, -0.127067, -0.109549, -0.067107, 0.12396, 0.13562, 0.13492, 0.142537, 0.139868, 0.412428, 0.326197, 0.128394, 0.111131, 0.111451, 0.111161]"
O=S(=O)(O)C(O)C(F)(F)C(F)(F)C(F)(F)F,"[-0.547253, 1.24326, -0.581421, -0.625278, -0.072859, -0.479037, 0.408784, -0.166587, -0.174375, 0.225326, -0.150015, -0.143168, 0.658555, -0.211076, -0.21303, -0.204288, 0.480923, 0.132714, 0.418824]"
CCC(C)n1c2c(cc(C(C)(C)N)c1=O)CN(CC)CC2,"[-0.315974, -0.136595, 0.161205, -0.386415, -0.151359, 0.161462, -0.07163, -0.109711, -0.130371, 0.388954, -0.432985, -0.401589, -0.734304, 0.442244, -0.565529, -0.04017, -0.224914, 0.017204, -0.358945, -0.017749, -0.215315, 0.100809, 0.101727, 0.103871, 0.082076, 0.07236, 0.071395, 0.108354, 0.125431, 0.116689, 0.107062, 0.106565, 0.107889, 0.121185, 0.121605, 0.108296, 0.111877, 0.282405, 0.291733, 0.075197, 0.051919, 0.061283, 0.055691, 0.10302, 0.111732, 0.10258, 0.050213, 0.076513, 0.100395, 0.092614]"
O(Cc1nc2n(C)ncc2c(NC(c2c(C)n[nH]c2C)C)n1)C,"[-0.23867, -0.031073, 0.394919, -0.502711, 0.260233, 0.135921, -0.239382, -0.310737, -0.018995, -0.231165, 0.419356, -0.391023, 0.2267, -0.231408, 0.206044, -0.377254, -0.361894, -0.169978, 0.201791, -0.392023, -0.389289, -0.510857, -0.13076, 0.068334, 0.084352, 0.128926, 0.122727, 0.121013, 0.12492, 0.289097, 0.055323, 0.120015, 0.131071, 0.126061, 0.309271, 0.133304, 0.135761, 0.13311, 0.117622, 0.116732, 0.114958, 0.077804, 0.094043, 0.07781]"
N=C(N)c1ccc(-c2ccccc2)n(C[C@@H]2CCCO2)c1=O,"[-0.780844, 0.525266, -0.704763, -0.184835, 0.003429, -0.259115, 0.177951, 0.020898, -0.12333, -0.081554, -0.093794, -0.085338, -0.126755, -0.087117, -0.106403, 0.188492, -0.18896, -0.154699, 0.076322, -0.326545, 0.454249, -0.560341, 0.30317, 0.317749, 0.334928, 0.115827, 0.134962, 0.112695, 0.106888, 0.105594, 0.108571, 0.11928, 0.089379, 0.1017, 0.052617, 0.089324, 0.07788, 0.084617, 0.06567, 0.056258, 0.040673]"
CCNc1ccnc(NC2CC(C)(C)N(C)C(C)(C)C2)n1,"[-0.362593, 0.072898, -0.402432, 0.441827, -0.376964, 0.166516, -0.499114, 0.553147, -0.444979, 0.194177, -0.261514, 0.307654, -0.41012, -0.409951, -0.260798, -0.210296, 0.313244, -0.412707, -0.39892, -0.266886, -0.594755, 0.106568, 0.111022, 0.109885, 0.066883, 0.068624, 0.28765, 0.130765, 0.084927, 0.284328, 0.049509, 0.096982, 0.092047, 0.109246, 0.113529, 0.107477, 0.115306, 0.109872, 0.113333, 0.073575, 0.093998, 0.095948, 0.109354, 0.108883, 0.107605, 0.11005, 0.110568, 0.117879, 0.090216, 0.086533]"
COCc1cc(C)nc(N)c1C(=O)NCC12CC3CC(CC(C3)C1)C2,"[-0.135153, -0.247424, 0.017156, 0.111215, -0.310036, 0.349699, -0.403095, -0.500041, 0.440197, -0.670115, -0.271627, 0.556174, -0.597042, -0.402186, -0.036559, 0.125892, -0.210263, 0.046232, -0.193824, 0.048353, -0.194537, 0.046844, -0.194339, -0.209256, -0.212184, 0.101538, 0.084363, 0.080689, 0.080087, 0.06997, 0.125071, 0.126263, 0.125387, 0.127588, 0.340194, 0.336629, 0.290512, 0.059208, 0.067434, 0.078249, 0.07856, 0.045863, 0.071607, 0.071683, 0.046439, 0.071368, 0.072053, 0.046625, 0.07173, 0.071016, 0.079928, 0.074019, 0.074116, 0.077734]"
FC(F)(F)c1ccnc(Br)c1Br,"[-0.234478, 0.766578, -0.24756, -0.24657, -0.094787, -0.124147, 0.121926, -0.300612, 0.212148, -0.08784, 0.019905, -0.03277, 0.142692, 0.105514]"
Cc1cc(OCCCN)cc(C)c1S(N)(=O)=O,"[-0.382856, 0.209212, -0.29715, 0.301699, -0.238438, 0.069411, -0.206616, 0.07847, -0.709298, -0.317234, 0.219403, -0.391475, -0.291646, 1.246345, -0.823752, -0.597357, -0.589843, 0.11668, 0.126895, 0.131976, 0.141302, 0.065399, 0.065295, 0.086455, 0.086842, 0.054991, 0.055522, 0.283169, 0.289257, 0.127801, 0.123932, 0.123919, 0.137643, 0.348823, 0.355222]"
COC(=O)C1N=c2cc(OC)ccc2=C1n1cnnn1,"[-0.130092, -0.238652, 0.585587, -0.51579, -0.05876, -0.425789, 0.281328, -0.350874, 0.293691, -0.187517, -0.136221, -0.16519, -0.081171, -0.053672, 0.085879, 0.107243, 0.098488, -0.270241, -0.063332, -0.130114, 0.116981, 0.111116, 0.110602, 0.136396, 0.146208, 0.106615, 0.107462, 0.116946, 0.142393, 0.108672, 0.151809]"
O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2cc1P(=O)(O)O,"[-0.552338, 0.58097, -0.354886, 0.284334, -0.221912, 0.06757, 0.581217, -0.360857, -0.360427, -0.005405, 0.594717, -0.396626, -0.39042, -0.091645, 0.002476, 0.023671, -0.364441, 1.385364, -0.819384, -0.690324, -0.694028, 0.354263, 0.18398, 0.158978, 0.152693, 0.464977, 0.467484]"
Cc1nnc(Sc2c(N)n(C)c(=O)n(C)c2=O)s1,"[-0.395945, 0.24196, -0.249305, -0.231586, 0.082675, 0.024227, -0.375101, 0.420234, -0.617501, -0.158877, -0.212163, 0.578607, -0.562722, -0.190377, -0.196845, 0.497076, -0.539522, 0.024655, 0.147796, 0.151631, 0.146803, 0.33663, 0.347212, 0.142479, 0.116884, 0.11638, 0.121508, 0.113981, 0.119205]"
O=C1N(C)C2(Oc3c(C=O)cc(C)cc3C=C2)Oc2c1cccc2,"[-0.521586, 0.512001, -0.265574, -0.200156, 0.543304, -0.31127, 0.231541, -0.120794, 0.336843, -0.431773, -0.131039, 0.134981, -0.371307, -0.15023, -0.023274, -0.064591, -0.254019, -0.317647, 0.273395, -0.17574, -0.058739, -0.132659, -0.047285, -0.206496, 0.109894, 0.109964, 0.128333, 0.051016, 0.117491, 0.119311, 0.117873, 0.122325, 0.11825, 0.129854, 0.148495, 0.117601, 0.113246, 0.111321, 0.137137]"
CN1C(=O)C2(N=C(N)NC(N3CCc4ccccc43)=N2)c2ccccc21,"[-0.199699, -0.119164, 0.438193, -0.500637, 0.295596, -0.606696, 0.612977, -0.704767, -0.498102, 0.506692, -0.2298, -0.003113, -0.175458, 0.030385, -0.144557, -0.131674, -0.093006, -0.202675, 0.141282, -0.537022, -0.067505, -0.09206, -0.137923, -0.080318, -0.202487, 0.142237, 0.123857, 0.109198, 0.109444, 0.334505, 0.343137, 0.323278, 0.077828, 0.077424, 0.099763, 0.094649, 0.113825, 0.100268, 0.106121, 0.107687, 0.113512, 0.103385, 0.104536, 0.116883]"
Cc1cc(C)c(CN)c(SC(C(=O)O)c2ccccc2)n1,"[-0.405425, 0.328225, -0.268258, 0.171135, -0.379094, -0.073275, 0.036007, -0.672278, 0.171509, -0.13128, -0.176694, 0.667906, -0.506174, -0.519893, 0.083479, -0.116279, -0.083814, -0.100159, -0.07798, -0.152156, -0.404221, 0.129359, 0.129858, 0.12841, 0.127834, 0.129035, 0.128716, 0.126408, 0.072324, 0.075683, 0.252349, 0.273849, 0.121765, 0.387449, 0.110154, 0.106291, 0.106104, 0.110002, 0.093129]"
COCC(C)NC(=O)c1cc2ccccc2oc1=O,"[-0.13565, -0.246403, -0.006618, 0.192579, -0.386299, -0.435603, 0.541576, -0.574796, -0.226403, -0.001125, -0.03425, -0.10096, -0.117572, -0.043423, -0.209222, 0.259293, -0.244765, 0.580708, -0.513523, 0.080807, 0.078524, 0.098126, 0.054588, 0.062573, 0.061194, 0.115964, 0.11647, 0.120652, 0.288149, 0.133774, 0.123145, 0.112232, 0.112129, 0.14413]"
O1c2c(cc3c(c2)[C@@H]2[C@H](O)[C@@H](O)C=C4[C@H]2[N@+](C)(C3)CC4)OC1,"[-0.241272, 0.166423, 0.160926, -0.241356, -0.005289, 0.032018, -0.234911, -0.097683, 0.185214, -0.553773, 0.193891, -0.570954, -0.228345, 0.059543, 0.021753, 0.166061, -0.269315, -0.094699, -0.054939, -0.187275, -0.245737, 0.22299, 0.147972, 0.1443, 0.09257, 0.064081, 0.390834, 0.046698, 0.391548, 0.130685, 0.103265, 0.143197, 0.144156, 0.150723, 0.116337, 0.12121, 0.115789, 0.110965, 0.125324, 0.110529, 0.083375, 0.083171]"
O=C(OC1C2CCOC2C12CCCC2)c1scnc1C1CC1,"[-0.500591, 0.597403, -0.293658, 0.120016, -0.106983, -0.196189, 0.064568, -0.335227, 0.11262, 0.05394, -0.178395, -0.123079, -0.108452, -0.165175, -0.249962, 0.095129, 0.029892, -0.337853, 0.238168, -0.069956, -0.211273, -0.217214, 0.070951, 0.092421, 0.086258, 0.088438, 0.056862, 0.067196, 0.043257, 0.077352, 0.077683, 0.066786, 0.065042, 0.061623, 0.063633, 0.069356, 0.083751, 0.145265, 0.103467, 0.115975, 0.117235, 0.112182, 0.11754]"
COc1c(F)ccc2c1C(c1cc(=O)cc[nH]1)NCC2,"[-0.127694, -0.203066, 0.085551, 0.177222, -0.140179, -0.213943, -0.149553, 0.076503, -0.078528, 0.073609, 0.201759, -0.34083, 0.458498, -0.593618, -0.312056, 0.088143, -0.26752, -0.434542, 0.021657, -0.187843, 0.096829, 0.093004, 0.105079, 0.141631, 0.114491, 0.068278, 0.137783, 0.142174, 0.108074, 0.306567, 0.253103, 0.072594, 0.041708, 0.09001, 0.095102]"
O=C(O)c1nnn(-c2ccccc2)c1C1COc2ccccc2O1,"[-0.562147, 0.645939, -0.524488, -0.09244, -0.19291, -0.129408, 0.082401, 0.125012, -0.144729, -0.074379, -0.080255, -0.070815, -0.148138, 0.072271, 0.119977, -0.011526, -0.231674, 0.135273, -0.190505, -0.109542, -0.104546, -0.181905, 0.139157, -0.242284, 0.428151, 0.127532, 0.109926, 0.106596, 0.111229, 0.129413, 0.098588, 0.089102, 0.108962, 0.130317, 0.102988, 0.10153, 0.127326]"
Clc1n([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c2c1,"[-0.055168, 0.147725, -0.15827, 0.240766, -0.331684, 0.098897, 0.055793, -0.546909, 0.126913, -0.563122, 0.115076, -0.521269, 0.317555, -0.579761, 0.613514, -0.708365, -0.481251, 0.558027, -0.570662, -0.225189, -0.251441, 0.062314, 0.058019, 0.076729, 0.056867, 0.383352, 0.051325, 0.385596, 0.075682, 0.35595, 0.355739, 0.355648, 0.342447, 0.159159]"
C=C(C)CN(C)[C@H](C)c1cccc(S(N)(=O)=O)c1,"[-0.427115, 0.20165, -0.379926, -0.082544, -0.179148, -0.235004, 0.118549, -0.384455, 0.068021, -0.097597, -0.083832, -0.089177, -0.111524, 1.233765, -0.811814, -0.604107, -0.603319, -0.136857, 0.135993, 0.133302, 0.11863, 0.113892, 0.118416, 0.079988, 0.055464, 0.096361, 0.09977, 0.078741, 0.036137, 0.121243, 0.119654, 0.113261, 0.109846, 0.112721, 0.121702, 0.359513, 0.358762, 0.121037]"
CCN1CCN(Sc2ccccc2[N+](=O)[O-])CC1,"[-0.354064, 0.020343, -0.218687, -0.05349, -0.049557, -0.183698, 0.027323, 0.028805, -0.12685, -0.045007, -0.102579, -0.107596, 0.004158, 0.580204, -0.375787, -0.402435, -0.048986, -0.054911, 0.105027, 0.102421, 0.105347, 0.06706, 0.039407, 0.089549, 0.064718, 0.070211, 0.057716, 0.115137, 0.11416, 0.117848, 0.131396, 0.071648, 0.087436, 0.068003, 0.055731]"
CC(=O)NC1C(=O)N(Cc2ccccc2)c2c(C)ccc(C)c21,"[-0.484775, 0.634173, -0.575901, -0.433204, 0.033475, 0.4565, -0.508417, -0.15965, -0.056548, 0.081293, -0.141243, -0.086582, -0.106676, -0.094217, -0.151232, 0.069807, 0.072755, -0.360546, -0.147993, -0.186293, 0.139324, -0.371218, -0.12246, 0.149429, 0.148661, 0.15134, 0.303422, 0.115623, 0.103511, 0.086067, 0.103495, 0.104211, 0.101953, 0.105016, 0.109486, 0.114837, 0.108741, 0.120094, 0.107034, 0.106251, 0.118907, 0.121363, 0.120188]"
CC1(NS(=O)(=O)c2c(Cl)nc3ccccn23)CCCC1,"[-0.418374, 0.343625, -0.593197, 1.174727, -0.571859, -0.588408, -0.229916, 0.243219, -0.048741, -0.480947, 0.313168, -0.193927, -0.05324, -0.156836, 0.002641, 0.06474, -0.216081, -0.119365, -0.112132, -0.194669, 0.114307, 0.118612, 0.130119, 0.314104, 0.153698, 0.122372, 0.133381, 0.134694, 0.089534, 0.087549, 0.069962, 0.064382, 0.065691, 0.065968, 0.08516, 0.086034]"
OCc1c(Br)cncc1Br,"[-0.533494, 0.088606, 0.039449, 0.032449, -0.085089, 0.044266, -0.278862, 0.044426, 0.030463, -0.089692, 0.379913, 0.054265, 0.060848, 0.106174, 0.106278]"
S([C@@H]([C@@](O)(c1c(F)cc(F)cc1)Cn1ncnc1)C)CC,"[-0.175761, -0.015709, 0.287896, -0.555215, -0.153935, 0.289793, -0.134395, -0.360715, 0.338611, -0.156723, -0.244782, -0.062131, -0.137647, 0.163893, -0.338958, 0.137734, -0.430409, 0.094038, -0.36187, -0.082511, -0.314789, 0.090781, 0.365569, 0.177347, 0.148605, 0.115774, 0.099837, 0.125368, 0.119399, 0.115153, 0.108598, 0.116666, 0.11896, 0.091009, 0.090155, 0.112611, 0.109253, 0.108499]"
S=C(Nc1sc2c(n1)cccc2)NC(=O)N1CCOCC1,"[-0.289857, 0.408992, -0.344428, 0.328551, -0.031512, -0.071969, 0.199151, -0.473384, -0.173251, -0.104728, -0.110018, -0.12107, -0.458653, 0.637476, -0.533536, -0.237902, -0.062181, 0.037964, -0.28687, 0.041626, -0.062563, 0.345639, 0.118074, 0.103278, 0.099671, 0.108307, 0.32449, 0.079318, 0.106923, 0.072679, 0.05666, 0.051747, 0.085395, 0.069087, 0.086895]"
CCn1nccc1C(=O)N=c1sc2ccccc2n1CC(=O)OC,"[-0.352076, -0.004685, 0.170646, -0.309139, -0.024, -0.226429, -0.032265, 0.538027, -0.511761, -0.528762, 0.330317, 0.012512, -0.024256, -0.114844, -0.10652, -0.086633, -0.174067, 0.138971, -0.093022, -0.170108, 0.592587, -0.503042, -0.257357, -0.123914, 0.118565, 0.114582, 0.111657, 0.087399, 0.089111, 0.123139, 0.143449, 0.124108, 0.11217, 0.11273, 0.120688, 0.140324, 0.136782, 0.106511, 0.113765, 0.10484]"
Cc1nnsc1CN1CCCC1c1nc(-c2ccccc2)no1,"[-0.380644, 0.172244, -0.160223, -0.186688, 0.112657, -0.046754, -0.054096, -0.201992, -0.025977, -0.137668, -0.160605, 0.025304, 0.349642, -0.477456, 0.29588, 0.020324, -0.109012, -0.096838, -0.083598, -0.091488, -0.110374, -0.281587, -0.075191, 0.138478, 0.132422, 0.129009, 0.072169, 0.105517, 0.056631, 0.062593, 0.079323, 0.088374, 0.098342, 0.097629, 0.090028, 0.114519, 0.111437, 0.107402, 0.108263, 0.112]"
CN(c1ncccn1)C1CCN(c2ccccc2Cl)C1=O,"[-0.2125, -0.136832, 0.468509, -0.449166, 0.160199, -0.268733, 0.15847, -0.449847, 0.004415, -0.200571, -0.016738, -0.226427, 0.124785, -0.14261, -0.089116, -0.076837, -0.151472, 0.075296, -0.087944, 0.467223, -0.516982, 0.111731, 0.10425, 0.115155, 0.08822, 0.128713, 0.092318, 0.090893, 0.099495, 0.104927, 0.077057, 0.071519, 0.127965, 0.10749, 0.114416, 0.132728]"
O=C(O)C1(c2nsc3ccc(F)cc23)CCC1,"[-0.557614, 0.6593, -0.537534, -0.027848, 0.197199, -0.373747, 0.131602, -0.013633, -0.089465, -0.206709, 0.296977, -0.162559, -0.245534, 0.007979, -0.168562, -0.132785, -0.165498, 0.422443, 0.127583, 0.148353, 0.136774, 0.092715, 0.102053, 0.087236, 0.079173, 0.092333, 0.099769]"
COC1(C)c2ccccc2C(C)(OC)c2cc(C)ccc21,"[-0.121785, -0.293269, 0.274579, -0.420023, -0.01251, -0.122921, -0.107746, -0.104509, -0.125366, -0.014039, 0.270689, -0.41809, -0.291994, -0.117294, -0.007204, -0.190441, 0.156499, -0.371856, -0.172974, -0.119031, -0.027102, 0.079105, 0.101727, 0.077993, 0.119932, 0.118739, 0.140826, 0.098939, 0.10343, 0.101542, 0.102622, 0.140605, 0.11889, 0.119186, 0.078265, 0.07828, 0.098975, 0.101114, 0.116188, 0.116518, 0.115027, 0.107508, 0.100975]"
Nc1ccccc1N=C1C=CC(Br)=CC1,"[-0.655442, 0.211512, -0.219795, -0.109808, -0.141912, -0.175084, 0.10575, -0.415396, 0.309972, -0.173907, -0.065462, 0.076677, -0.143872, -0.099586, -0.19262, 0.314917, 0.310609, 0.115719, 0.100427, 0.100933, 0.116715, 0.119534, 0.124941, 0.124839, 0.131648, 0.12869]"
COCCNC(c1nccs1)c1sccc1C,"[-0.130974, -0.263058, 0.039076, -0.025797, -0.420056, 0.094607, 0.142935, -0.360575, 0.034715, -0.223287, 0.06024, -0.107251, 0.05164, -0.196034, -0.177493, 0.09999, -0.35239, 0.073965, 0.078107, 0.10025, 0.064049, 0.0483, 0.08242, 0.051582, 0.247286, 0.078865, 0.114516, 0.164591, 0.149946, 0.125886, 0.122262, 0.118444, 0.113244]"
s1c(-c2cc3c(cc2)C(=O)OC3)ccc1/C=C1/NC(S)=NC1=O,"[0.01789, -0.002638, 0.098628, -0.170626, 0.069389, -0.117452, -0.055235, -0.138141, 0.563262, -0.518007, -0.292767, 0.015519, -0.16412, -0.128646, 0.035058, -0.160721, 0.085135, -0.376177, 0.406457, -0.140632, -0.587689, 0.523935, -0.475666, 0.1254, 0.121839, 0.117411, 0.103613, 0.100853, 0.138856, 0.137846, 0.131499, 0.334994, 0.200932]"
O=C1O[C@@H]2[C@@H](OC(=O)C)C(=C)CC[C@@H](O)/C(C)=C\C[C@@H]2C1=C,"[-0.51872, 0.567093, -0.289376, 0.114879, 0.092234, -0.306149, 0.690413, -0.54808, -0.497926, 0.101195, -0.393457, -0.164058, -0.200954, 0.2198, -0.557022, 0.081664, -0.359919, -0.190326, -0.135332, -0.051508, -0.030677, -0.26706, 0.06534, 0.080882, 0.166629, 0.156489, 0.15534, 0.143351, 0.13739, 0.07296, 0.091833, 0.091025, 0.088228, 0.03404, 0.374157, 0.116973, 0.107891, 0.1132, 0.088226, 0.086334, 0.085508, 0.084059, 0.153391, 0.150036]"
COCc1cc(SCC(=O)O)n(C(C)(C)C)n1,"[-0.133071, -0.253935, 0.014604, 0.137045, -0.305903, 0.05661, -0.036982, -0.301739, 0.694429, -0.545289, -0.559859, 0.092276, 0.340253, -0.408955, -0.420695, -0.415828, -0.323482, 0.099544, 0.081261, 0.076051, 0.065699, 0.079287, 0.153636, 0.152564, 0.155993, 0.424203, 0.127136, 0.115342, 0.119185, 0.131204, 0.124759, 0.099511, 0.125069, 0.129259, 0.110821]"
Cc1c(CC(P(=O)(O)O)P(=O)(O)O)c2ccccc2n1C,"[-0.387093, 0.15026, -0.126257, -0.085162, -0.518125, 1.381538, -0.821189, -0.683517, -0.683904, 1.389746, -0.796509, -0.689691, -0.685226, -0.043035, -0.135277, -0.148612, -0.122113, -0.20057, 0.098241, -0.033501, -0.216204, 0.137731, 0.129216, 0.127574, 0.094298, 0.097718, 0.164152, 0.463355, 0.45497, 0.459487, 0.452349, 0.102166, 0.102722, 0.103362, 0.116457, 0.115999, 0.126976, 0.10767]"
O=C1N=C(NC2CCCCC2)C2(CCNCC2)N1c1cccc(F)c1,"[-0.581126, 0.650924, -0.626113, 0.371046, -0.350473, 0.153883, -0.188148, -0.116753, -0.12733, -0.113099, -0.188483, 0.174808, -0.234498, 0.022972, -0.438067, 0.022651, -0.229229, -0.3368, 0.239212, -0.191298, -0.048358, -0.239477, 0.317486, -0.165135, -0.303837, 0.308013, 0.043007, 0.083587, 0.088488, 0.066429, 0.075232, 0.065704, 0.067788, 0.072922, 0.066723, 0.089699, 0.083342, 0.088378, 0.104283, 0.072631, 0.057665, 0.236187, 0.056727, 0.069339, 0.084991, 0.1055, 0.124904, 0.111703, 0.143197, 0.158804]"
NCc1ncc(-c2cccc(Br)c2)nn1,"[-0.672044, -0.01966, 0.347394, -0.342338, 0.080203, 0.128936, 0.052726, -0.119958, -0.0642, -0.132189, 0.12296, -0.131632, -0.178211, -0.1516, -0.240328, 0.295874, 0.276138, 0.091009, 0.064417, 0.110295, 0.111309, 0.118336, 0.126577, 0.125984]"
N#CC1(C(N)=O)C(c2ccccc2Cl)C1(C#N)C(N)=O,"[-0.401603, 0.264034, -0.074681, 0.594493, -0.667768, -0.534808, -0.064506, 0.023446, -0.122345, -0.094126, -0.065233, -0.153947, 0.10661, -0.056649, -0.055581, 0.284337, -0.398082, 0.586164, -0.670284, -0.545647, 0.364742, 0.357198, 0.121685, 0.117059, 0.111681, 0.11757, 0.134191, 0.354111, 0.367939]"
S(=O)(=O)(N[C@H](C(=O)C=[N+]=[N-])[C@@H](CC)C)c1ccc(C)cc1,"[1.165955, -0.571976, -0.579002, -0.563919, 0.038587, 0.40859, -0.493883, -0.314709, 0.354827, -0.136425, 0.041355, -0.107731, -0.325744, -0.370518, -0.12177, -0.075625, -0.155824, 0.18179, -0.379978, -0.153147, -0.075853, 0.307567, 0.075032, 0.167407, 0.063983, 0.074033, 0.074574, 0.102884, 0.097828, 0.100129, 0.097565, 0.113945, 0.108237, 0.118753, 0.119851, 0.122127, 0.126527, 0.122737, 0.119735, 0.122084]"
O[C@@H](c1cncc(F)c1)[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)C2,"[-0.544157, 0.158803, 0.025493, 0.028276, -0.304745, -0.057355, 0.257615, -0.153107, -0.220086, 0.082643, -0.212943, 0.050625, -0.196108, 0.051674, -0.191239, 0.047948, -0.194163, -0.212115, -0.210191, 0.358757, 0.062499, 0.088708, 0.119049, 0.140415, 0.078914, 0.075107, 0.046105, 0.071631, 0.072433, 0.048073, 0.074048, 0.071517, 0.047771, 0.069999, 0.071637, 0.077934, 0.073379, 0.06799, 0.077168]"
CN(Cc1ccc2nc(N)[nH]c(=S)c2c1)c1ccc(C(=O)O)cc1,"[-0.22793, -0.146423, -0.073641, 0.059708, -0.106591, -0.175348, 0.255139, -0.56048, 0.601356, -0.677598, -0.360455, 0.298488, -0.498437, -0.078761, -0.124598, 0.200619, -0.182923, -0.059324, -0.123837, 0.636541, -0.543305, -0.549501, -0.082665, -0.191952, 0.110374, 0.112343, 0.08764, 0.08956, 0.084541, 0.109703, 0.122136, 0.349081, 0.358748, 0.3247, 0.098789, 0.120086, 0.117957, 0.403567, 0.105185, 0.117507]"
Cc1oc(CN)cc1COCC1CC=CCC1C,"[-0.396596, 0.235398, -0.214435, 0.168245, -0.002491, -0.679218, -0.325375, -0.093586, 0.058737, -0.29089, 0.025661, -0.039032, -0.139148, -0.124666, -0.125289, -0.147943, 0.055796, -0.362618, 0.126427, 0.132185, 0.135655, 0.079555, 0.085095, 0.284251, 0.280272, 0.149342, 0.057903, 0.066396, 0.044753, 0.062036, 0.054587, 0.077272, 0.081715, 0.087584, 0.087341, 0.074149, 0.078366, 0.041895, 0.104715, 0.101496, 0.10446]"
Cn1c(CC(C)(C)CC(=O)O)nc2cccc(Cl)c12,"[-0.224911, -0.027213, 0.327818, -0.280745, 0.269243, -0.391013, -0.402295, -0.354894, 0.714174, -0.553706, -0.56085, -0.49564, 0.159864, -0.172967, -0.093477, -0.187295, 0.081108, -0.120331, 0.008119, 0.125003, 0.112197, 0.111338, 0.10795, 0.118684, 0.111808, 0.110897, 0.111708, 0.110602, 0.120712, 0.118649, 0.130666, 0.139035, 0.418287, 0.123209, 0.108772, 0.125492]"
CS(=O)(=O)Nc1c(Br)cccc1OC1CC1,"[-0.529409, 1.285936, -0.598524, -0.578162, -0.538484, 0.114947, 0.025732, -0.0997, -0.152546, -0.0764, -0.201741, 0.182522, -0.256493, 0.161073, -0.266734, -0.277739, 0.183386, 0.185579, 0.185317, 0.306009, 0.123622, 0.113991, 0.127275, 0.077476, 0.120483, 0.13014, 0.122857, 0.129587]"
CN(Cc1ccc(OCC(=O)O)cc1)C1COCC1O,"[-0.228617, -0.162339, -0.082349, 0.056002, -0.129383, -0.212166, 0.254454, -0.232627, -0.077196, 0.676727, -0.548357, -0.55063, -0.242678, -0.10606, 0.005462, 0.010623, -0.300984, -0.023105, 0.181612, -0.553312, 0.096719, 0.099422, 0.08599, 0.059663, 0.077202, 0.10846, 0.130336, 0.102689, 0.101454, 0.434351, 0.121231, 0.10033, 0.056728, 0.05347, 0.073547, 0.05742, 0.082662, 0.053154, 0.370097]"
S=C1N(C2CCCCC2)C(=O)C(C(CC)C)N1,"[-0.511067, 0.389656, -0.218533, 0.154839, -0.186736, -0.118141, -0.122772, -0.121742, -0.183879, 0.488376, -0.482388, 0.012255, 0.045476, -0.12112, -0.322682, -0.36486, -0.395102, 0.060543, 0.077745, 0.081879, 0.071228, 0.066309, 0.071979, 0.063994, 0.067609, 0.072532, 0.083063, 0.078, 0.09913, 0.062064, 0.076491, 0.072652, 0.095618, 0.103063, 0.101205, 0.118371, 0.111474, 0.108637, 0.314834]"
Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=S)NN)cc1,"[-0.376344, 0.170126, -0.157913, -0.101657, -0.055529, 0.555007, -0.553649, -0.423006, 0.191632, -0.14761, -0.140223, 0.147769, -0.136208, -0.175639, -0.058167, 0.249585, -0.469433, -0.11242, -0.516059, -0.096936, -0.154855, 0.121903, 0.118989, 0.118724, 0.110123, 0.115373, 0.299542, 0.121763, 0.131797, 0.137, 0.289511, 0.286053, 0.285824, 0.108482, 0.116446]"
Cc1nnc(CCCn2cnn(C(C)(C)C)c2=O)o1,"[-0.43636, 0.4377, -0.341837, -0.314405, 0.380106, -0.218308, -0.137981, -0.009385, -0.157305, 0.082289, -0.308286, -0.088816, 0.357359, -0.419077, -0.408238, -0.419989, 0.522826, -0.566425, -0.254352, 0.155431, 0.159888, 0.155892, 0.121123, 0.125109, 0.084148, 0.093105, 0.0856, 0.090663, 0.132684, 0.121065, 0.117835, 0.124375, 0.127527, 0.120756, 0.114709, 0.127967, 0.121034, 0.121576]"
NC(=O)CSc1ncnc2nc(N3CCCC3)sc12,"[-0.696828, 0.64155, -0.591465, -0.278587, -0.038045, 0.200961, -0.398513, 0.265045, -0.434853, 0.392786, -0.490508, 0.279238, -0.067031, -0.025762, -0.133621, -0.136116, -0.014367, -0.005999, -0.17065, 0.311194, 0.349787, 0.154041, 0.144773, 0.083124, 0.0791, 0.075579, 0.089031, 0.082098, 0.089282, 0.081487, 0.07709, 0.086179]"
Clc1c(-c2nn(C(=S)NC)c(N)n2)cccc1,"[-0.118797, 0.133863, -0.037757, 0.329978, -0.37795, -0.030889, 0.360707, -0.511493, -0.255453, -0.165085, 0.535559, -0.645715, -0.57549, -0.091282, -0.107149, -0.066921, -0.163674, 0.295971, 0.118445, 0.10473, 0.104849, 0.362698, 0.328159, 0.119038, 0.112544, 0.113619, 0.127494]"
C=Cc1nnc([C@@H](N)c2c(O)cc(OC)cc2OC)o1,"[-0.2499, -0.14423, 0.365141, -0.315173, -0.286473, 0.345367, 0.127031, -0.708947, -0.246764, 0.334211, -0.485848, -0.439806, 0.32535, -0.207794, -0.125838, -0.411603, 0.270454, -0.187816, -0.128725, -0.232212, 0.143028, 0.145657, 0.137167, 0.095982, 0.293179, 0.292083, 0.404198, 0.135473, 0.109515, 0.097012, 0.095594, 0.140302, 0.110847, 0.099696, 0.103841]"
CNC(=O)c1ccccc1S(=O)c1cccc2cccc(CO)c12,"[-0.155399, -0.358912, 0.498021, -0.551993, -0.052322, -0.109415, -0.074731, -0.084368, -0.084387, -0.056837, 0.494013, -0.575986, -0.078838, -0.102654, -0.088764, -0.130638, 0.073884, -0.154303, -0.091669, -0.13504, 0.020582, 0.078845, -0.544681, 0.009572, 0.116897, 0.095705, 0.102527, 0.297825, 0.119198, 0.111533, 0.114143, 0.124384, 0.109931, 0.112364, 0.113661, 0.112103, 0.107045, 0.11253, 0.096029, 0.049397, 0.360748]"
Cc1nn(C)cc1-c1cncn1C(C)Cc1c(C)nn(C)c1C,"[-0.376025, 0.205141, -0.404762, 0.225122, -0.254996, -0.141075, -0.13677, 0.082171, -0.103202, -0.422212, 0.081435, -0.070029, 0.178543, -0.389455, -0.181831, -0.147073, 0.184825, -0.371369, -0.423337, 0.156287, -0.238358, 0.105785, -0.380269, 0.123008, 0.118204, 0.132464, 0.117315, 0.12914, 0.127075, 0.139791, 0.119943, 0.110185, 0.053283, 0.115962, 0.119088, 0.120252, 0.089092, 0.095081, 0.11782, 0.128746, 0.120114, 0.11414, 0.133203, 0.111479, 0.134993, 0.126046, 0.125031]"
COC(=O)C(C)n1c(C(C)CN)nc2cccnc12,"[-0.132179, -0.224876, 0.553473, -0.519632, 0.054604, -0.375988, -0.163553, 0.302896, -0.047777, -0.341231, 0.046972, -0.683233, -0.472178, 0.108778, -0.10132, -0.176559, 0.081966, -0.375953, 0.234672, 0.109976, 0.107101, 0.114447, 0.097005, 0.119523, 0.122536, 0.124066, 0.075156, 0.116499, 0.103485, 0.110912, 0.057227, 0.074739, 0.281404, 0.287105, 0.126832, 0.118124, 0.084979]"
N[C@@H](Cc1ccc(O)cc1)C(=O)N(O)Cc1ccccc1,"[-0.704029, 0.095726, -0.228399, 0.079011, -0.136406, -0.220543, 0.321516, -0.509529, -0.256625, -0.119841, 0.451643, -0.502878, -0.030273, -0.431821, -0.095678, 0.075212, -0.150301, -0.093371, -0.107428, -0.093546, -0.147468, 0.286455, 0.289064, 0.063896, 0.096115, 0.094121, 0.109729, 0.128058, 0.400615, 0.125056, 0.111435, 0.374775, 0.105465, 0.0881, 0.107985, 0.104065, 0.104491, 0.105228, 0.110374]"
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCOC[C@H]2C)c1=O,"[-0.344971, -0.057997, -0.0041, -0.267066, 0.617086, -0.554722, -0.276229, 0.000928, -0.059265, -0.335285, 0.611473, -0.532167, -0.305129, 0.093643, -0.244246, -0.08065, 0.044777, -0.303386, 0.003908, 0.130016, -0.388917, 0.614779, -0.539727, 0.141443, 0.148093, 0.106017, 0.105224, 0.106161, 0.099568, 0.109154, 0.103508, 0.145032, 0.140216, 0.085518, 0.093127, 0.069302, 0.082725, 0.047614, 0.069658, 0.051447, 0.072863, 0.05135, 0.119645, 0.114073, 0.115512]"
Cc1cnc(Cn2cnc(-c3ccccc3)c2C2CCOC2)cn1,"[-0.41141, 0.273261, 0.002833, -0.322394, 0.175778, -0.096986, -0.03017, 0.076304, -0.439793, 0.061421, 0.067806, -0.13089, -0.090393, -0.104742, -0.091098, -0.129475, 0.003758, -0.031785, -0.193215, 0.072492, -0.304345, 0.041866, 0.012194, -0.328342, 0.132879, 0.135603, 0.134616, 0.104186, 0.108294, 0.113253, 0.114979, 0.108259, 0.101879, 0.103764, 0.103681, 0.10844, 0.069562, 0.089107, 0.084006, 0.063378, 0.035306, 0.045697, 0.066249, 0.094187]"
CC1(C#N)CCN(Cc2nc(N)c3c4c(sc3n2)CCCC4)CC1,"[-0.386028, 0.163659, 0.277528, -0.472696, -0.200049, -0.035925, -0.185594, -0.125571, 0.41211, -0.536497, 0.468192, -0.645664, -0.199522, 0.019417, -0.012285, -0.017386, 0.196405, -0.459362, -0.151218, -0.116447, -0.12047, -0.149835, -0.031315, -0.203145, 0.126656, 0.122904, 0.122472, 0.098359, 0.09902, 0.049853, 0.07758, 0.094276, 0.078021, 0.344651, 0.323971, 0.092858, 0.08899, 0.076439, 0.07374, 0.072733, 0.075679, 0.083419, 0.084009, 0.051944, 0.078651, 0.097435, 0.098039]"
CCN(c1ccccc1)c1cc(C)nc2ncnn12,"[-0.351927, 0.042802, -0.167846, 0.179461, -0.161423, -0.07928, -0.097025, -0.081853, -0.163131, 0.318189, -0.417371, 0.383344, -0.404087, -0.503837, 0.43559, -0.509775, 0.173334, -0.328374, 0.012074, 0.109402, 0.108878, 0.123216, 0.070552, 0.071454, 0.125006, 0.108048, 0.106496, 0.109506, 0.128341, 0.139794, 0.132933, 0.132624, 0.133539, 0.121344]"
CC1=C(C(=O)OCC(=O)C2=NC=CC2)CC(C)N1CC(F)(F)F,"[-0.404287, 0.269124, -0.273795, 0.562132, -0.574084, -0.264948, -0.053387, 0.392521, -0.431916, 0.146137, -0.318229, 0.00314, -0.10578, -0.223, -0.179652, 0.186798, -0.397889, -0.119677, -0.243734, 0.756629, -0.246732, -0.245719, -0.260136, 0.127737, 0.146428, 0.146571, 0.106905, 0.104273, 0.114039, 0.124925, 0.147403, 0.146967, 0.092044, 0.092239, 0.044767, 0.122501, 0.108134, 0.123219, 0.13527, 0.143064]"
Cc1cc(Br)cc2c1NCCCC2N,"[-0.361805, 0.070099, -0.208239, 0.09376, -0.166095, -0.185017, -0.035789, 0.118398, -0.385913, 0.02146, -0.151649, -0.188473, 0.191082, -0.691738, 0.127222, 0.116463, 0.113788, 0.120162, 0.111629, 0.263405, 0.07177, 0.052532, 0.070787, 0.07044, 0.07634, 0.075476, 0.047449, 0.281534, 0.280924]"
O=C(O)C(O)CC1NCCc2cccc(C(F)(F)F)c21,"[-0.518038, 0.617989, -0.554506, 0.134203, -0.544596, -0.215056, 0.106005, -0.454464, 0.016603, -0.204563, 0.076582, -0.134979, -0.093183, -0.100789, -0.175427, 0.758116, -0.262153, -0.261325, -0.225657, 0.014017, 0.427887, 0.06207, 0.376196, 0.103093, 0.093594, 0.061677, 0.238245, 0.075853, 0.066713, 0.089428, 0.091338, 0.111117, 0.11106, 0.112948]"
CCOC(=O)c1coc(NCC(O)c2ccccc2F)n1,"[-0.362644, 0.124222, -0.297248, 0.568268, -0.523994, -0.007388, -0.009344, -0.193239, 0.528588, -0.412797, -0.032842, 0.207237, -0.547415, -0.109325, -0.109786, -0.119093, -0.065478, -0.228766, 0.258534, -0.156962, -0.511463, 0.114801, 0.114774, 0.113594, 0.06781, 0.066139, 0.138137, 0.309838, 0.089481, 0.081563, 0.048647, 0.38378, 0.112293, 0.109753, 0.108571, 0.141756]"
COc1ccccc1C(CC#N)C1CCOC(C)(C)C1,"[-0.1285, -0.19685, 0.211452, -0.24295, -0.076053, -0.136527, -0.123001, -0.041129, -0.01903, -0.198791, 0.3411, -0.486831, 0.016855, -0.210894, 0.079102, -0.339703, 0.381075, -0.42018, -0.43141, -0.259765, 0.09357, 0.108983, 0.097589, 0.119475, 0.105697, 0.103926, 0.100965, 0.07089, 0.131997, 0.123763, 0.058051, 0.085163, 0.083859, 0.062405, 0.045372, 0.116555, 0.118554, 0.115398, 0.11014, 0.124226, 0.122374, 0.086531, 0.096548]"
S=C(NN=C1NCCCCN1)Nc1ccccc1,"[-0.602743, 0.398959, -0.205677, -0.472365, 0.498236, -0.459661, 0.032047, -0.153328, -0.151968, 0.039905, -0.409765, -0.395734, 0.225826, -0.189043, -0.077695, -0.117874, -0.075659, -0.190936, 0.274704, 0.280847, 0.05202, 0.074616, 0.074549, 0.072274, 0.076099, 0.081977, 0.062141, 0.075833, 0.285509, 0.313681, 0.127306, 0.108134, 0.109196, 0.109961, 0.128627]"
CCOC(=O)c1c(C)noc1NC(=O)Nc1cccc(C)c1,"[-0.364555, 0.11794, -0.270721, 0.610611, -0.568153, -0.390015, 0.2889, -0.387335, -0.303935, -0.078578, 0.426338, -0.467649, 0.694382, -0.535698, -0.454345, 0.25935, -0.222277, -0.068803, -0.195304, 0.180359, -0.375596, -0.284016, 0.115651, 0.116351, 0.117191, 0.066226, 0.066603, 0.140774, 0.140107, 0.138559, 0.33346, 0.327779, 0.131007, 0.106852, 0.109154, 0.119653, 0.117232, 0.119636, 0.122866]"
N=c1ccc(-c2ccc(O)cc2)nn1CCCC(=O)O,"[-0.77176, 0.375196, -0.149928, -0.129989, 0.15745, -0.007276, -0.103583, -0.222342, 0.330409, -0.511183, -0.256593, -0.098741, -0.27126, 0.057867, -0.066116, -0.123792, -0.276389, 0.708606, -0.576854, -0.549668, 0.29568, 0.137587, 0.128958, 0.109954, 0.134924, 0.408358, 0.129089, 0.112492, 0.080295, 0.096693, 0.091065, 0.096211, 0.120908, 0.123461, 0.420271]"
O=S(=O)(c1cccc(O)c1)c1cccc(O)c1,"[-0.570734, 1.042079, -0.574073, -0.072026, -0.135429, -0.050661, -0.234225, 0.338183, -0.496856, -0.214549, -0.069993, -0.138068, -0.05082, -0.235938, 0.339059, -0.496283, -0.212314, 0.121072, 0.115272, 0.133213, 0.402671, 0.144346, 0.121632, 0.115667, 0.134061, 0.401416, 0.143299]"
Cn1ccnc1C1COc2coc(Br)c21,"[-0.226129, 0.031135, -0.155608, -0.048818, -0.445178, 0.227918, -0.045533, 0.060296, -0.226452, 0.158502, -0.130326, -0.151491, 0.152859, -0.05471, -0.15415, 0.105028, 0.134724, 0.113336, 0.134517, 0.118003, 0.09591, 0.082354, 0.081921, 0.141892]"
Cc1nnc(C23COCC2CN(S(=O)(=O)c2cn(C)cn2)C3)o1,"[-0.4344, 0.442081, -0.339961, -0.310294, 0.318681, 0.009534, 0.02566, -0.295392, 0.041988, -0.056589, -0.036354, -0.302052, 1.110323, -0.580305, -0.567015, -0.066888, -0.091503, 0.093019, -0.239219, 0.093762, -0.375043, -0.056305, -0.230537, 0.158224, 0.154242, 0.15817, 0.058387, 0.081112, 0.071396, 0.051353, 0.087916, 0.097828, 0.074472, 0.150644, 0.120817, 0.127353, 0.134372, 0.125921, 0.086346, 0.108259]"
N=C(N)c1ccc(Sc2cccs2)cc1C(F)(F)F,"[-0.769911, 0.505706, -0.695891, -0.006668, -0.088909, -0.120282, 0.080335, -0.051663, -0.04295, -0.131612, -0.113287, -0.170334, 0.088656, -0.133945, -0.142642, 0.762275, -0.244463, -0.242481, -0.260093, 0.319902, 0.339067, 0.327106, 0.125892, 0.113198, 0.138874, 0.128871, 0.156116, 0.12913]"
COCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1,"[-0.136918, -0.248877, 0.012691, 0.035553, 0.058584, -0.312502, 0.153171, 0.333001, -0.471562, 0.150446, -0.377816, 0.086931, -0.369528, -0.356636, 0.5211, -0.501952, -0.464389, -0.142294, 0.651714, -0.500893, -0.519242, -0.098991, 0.105472, 0.086095, 0.076298, 0.072179, 0.090467, 0.101382, 0.1255, 0.128149, 0.128263, 0.055105, 0.1068, 0.107884, 0.108879, 0.101895, 0.105264, 0.107841, 0.344591, 0.414185, 0.13216]"
CN(c1ccccc1O)S(=O)(=O)c1ccccc1,"[-0.20492, -0.266444, 0.076747, -0.157923, -0.128734, -0.078336, -0.245435, 0.246479, -0.468568, 1.113732, -0.567723, -0.565342, -0.098713, -0.061001, -0.101276, -0.072897, -0.098523, -0.082053, 0.115169, 0.099049, 0.122153, 0.120497, 0.105158, 0.106736, 0.12572, 0.392725, 0.118221, 0.111677, 0.109035, 0.114804, 0.119988]"
CCN(CC)CC(=O)c1c(C)sc2ccccc12,"[-0.35149, 0.019349, -0.197181, 0.018238, -0.361179, -0.166614, 0.467352, -0.455118, -0.168478, 0.101504, -0.360376, -0.022191, 0.015185, -0.134441, -0.096266, -0.100918, -0.13361, 0.037943, 0.102985, 0.104595, 0.105447, 0.047462, 0.057376, 0.063423, 0.061868, 0.112999, 0.106038, 0.103403, 0.06745, 0.103413, 0.130844, 0.138412, 0.136848, 0.120958, 0.106232, 0.106199, 0.112335]"
CCC(C)Nc1nnc(SCn2nnc3ccccc3c2=O)s1,"[-0.324133, -0.148693, 0.21311, -0.390016, -0.379743, 0.305149, -0.319132, -0.174617, 0.060256, -0.074505, -0.07678, -0.011306, -0.039782, -0.232973, 0.170023, -0.132948, -0.058124, -0.076521, -0.066607, -0.104091, 0.43636, -0.497241, -0.019776, 0.105087, 0.0982, 0.101048, 0.084951, 0.074303, 0.053049, 0.11922, 0.118947, 0.124551, 0.311801, 0.138612, 0.137151, 0.129044, 0.114592, 0.115159, 0.116374]"
Cc1scnc1C1CC(O)C(C(=O)O)CN1C,"[-0.35404, 0.018713, 0.002548, 0.004052, -0.32239, 0.085695, 0.089913, -0.249965, 0.258704, -0.567091, -0.193949, 0.698104, -0.579411, -0.564366, -0.0373, -0.180569, -0.226027, 0.133486, 0.124497, 0.128459, 0.136725, 0.043072, 0.099555, 0.097838, 0.028389, 0.378592, 0.105732, 0.425999, 0.083819, 0.056654, 0.101941, 0.077052, 0.09557]"
Nc1n[nH]c2cc(-c3cccc4ccccc34)[nH]c(=O)c12,"[-0.669322, 0.394872, -0.419184, -0.15679, 0.226557, -0.338951, 0.237665, -0.024832, -0.129918, -0.095136, -0.13896, 0.068933, -0.141091, -0.096786, -0.089218, -0.14061, 0.033418, -0.387054, 0.56009, -0.601067, -0.3305, 0.335232, 0.344985, 0.31551, 0.15056, 0.116728, 0.110929, 0.112544, 0.110776, 0.107723, 0.109044, 0.103379, 0.320474]"
Cc1ccc(C2CC2C(=O)NC2(C#N)CCC2)s1,"[-0.360639, 0.096724, -0.209839, -0.174132, 0.012684, -0.031552, -0.226896, -0.187304, 0.570231, -0.534649, -0.481398, 0.271094, 0.241901, -0.444857, -0.202496, -0.124974, -0.201687, -0.031256, 0.122965, 0.122013, 0.132627, 0.130244, 0.128494, 0.101673, 0.125458, 0.126596, 0.120211, 0.30402, 0.115639, 0.106771, 0.084728, 0.083339, 0.10525, 0.109017]"
N#Cc1c(NC(=O)c2cccs2)oc2cccnc12,"[-0.460441, 0.325447, -0.239602, 0.409627, -0.420456, 0.555482, -0.484845, -0.163656, -0.085711, -0.113007, -0.149848, 0.114109, -0.167006, 0.152895, -0.127462, -0.14901, 0.078952, -0.348286, 0.145035, 0.323229, 0.141446, 0.138412, 0.160598, 0.145876, 0.12463, 0.093591]"
N#CC(C#N)c1nc(-c2ccc(Cl)cc2Cl)cs1,"[-0.39077, 0.295897, -0.050156, 0.295647, -0.389273, 0.137649, -0.364216, 0.190524, -0.020516, -0.084512, -0.16493, 0.178905, -0.119268, -0.223864, 0.139182, -0.091081, -0.243588, 0.120797, 0.19104, 0.126056, 0.133267, 0.151362, 0.181848]"
Cc1ccnc(NS(=O)(=O)c2ccccc2OC(F)(F)F)c1,"[-0.377006, 0.233952, -0.257079, 0.116527, -0.446461, 0.423042, -0.541133, 1.187678, -0.564432, -0.533091, -0.205733, -0.060994, -0.091039, -0.041968, -0.18436, 0.284416, -0.40698, 0.981527, -0.242373, -0.248004, -0.277005, -0.327864, 0.126682, 0.123926, 0.125526, 0.1224, 0.085211, 0.337933, 0.121469, 0.121152, 0.119728, 0.151861, 0.142492]"
Cc1ccc2occ(I)c(=O)c2c1,"[-0.376104, 0.151095, -0.115664, -0.195781, 0.232119, -0.138906, 0.121772, -0.173668, -0.048369, 0.41706, -0.482213, -0.120252, -0.143963, 0.121837, 0.12303, 0.12232, 0.119578, 0.141366, 0.120304, 0.124438]"
COC1(OC)CC2CC1c1cccc(I)c12,"[-0.117943, -0.30474, 0.424234, -0.308211, -0.114874, -0.301855, 0.007854, -0.188007, -0.142394, 0.073712, -0.142273, -0.086082, -0.142482, 0.018619, -0.115874, -0.0029, 0.087112, 0.103609, 0.080414, 0.080865, 0.096812, 0.082337, 0.110138, 0.108796, 0.074267, 0.095576, 0.086798, 0.105152, 0.112335, 0.105763, 0.113244]"
O=c1n(C2OC(CO)C(N(O)Cc3ccccc3)C2)cc(C)c(=O)[nH]1,"[-0.596548, 0.64841, -0.215565, 0.294042, -0.336348, 0.107016, 0.043439, -0.525633, 0.033816, -0.017266, -0.456848, -0.117782, 0.077665, -0.153472, -0.091962, -0.108174, -0.086079, -0.145238, -0.270761, 0.031598, -0.082643, -0.336589, 0.537605, -0.54511, -0.49086, 0.075353, 0.045853, 0.07869, 0.066205, 0.370383, 0.066521, 0.371634, 0.091342, 0.087986, 0.107968, 0.104477, 0.105846, 0.105977, 0.09928, 0.121225, 0.118524, 0.084236, 0.118012, 0.109744, 0.119793, 0.354237]"
s1c2nc(CC(O)C(=O)OCC)c([N+]([O-])=O)n2cc1,"[0.121111, 0.227056, -0.43876, 0.222274, -0.234155, 0.129492, -0.534663, 0.54642, -0.513643, -0.29534, 0.129343, -0.371337, -0.032994, 0.580382, -0.415803, -0.394547, -0.008999, -0.00851, -0.218982, 0.121588, 0.126771, 0.067365, 0.374933, 0.069523, 0.064631, 0.120589, 0.117469, 0.116994, 0.152887, 0.178905]"
S(=O)(=O)(OC)c1cc2c(cc1)OS(=O)(=O)C=C2,"[1.189409, -0.573928, -0.577764, -0.339793, -0.105246, -0.144972, -0.075527, -0.046336, 0.305204, -0.200051, -0.030021, -0.325577, 1.252482, -0.533608, -0.533252, -0.337829, 0.007468, 0.119914, 0.098396, 0.098226, 0.133814, 0.154238, 0.132911, 0.19324, 0.1386]"
O=C(c1c2c(c(O)c(C)c1O)C1(C)C(O2)CC(=O)C(C(=O)C)=C1O)C,"[-0.509668, 0.54031, -0.329701, 0.244581, -0.231967, 0.289548, -0.446228, -0.14667, -0.345061, 0.316971, -0.472957, 0.036587, -0.366789, 0.1699, -0.240212, -0.32296, 0.48231, -0.485588, -0.413724, 0.552848, -0.506402, -0.459368, 0.399562, -0.400005, -0.457383, 0.398542, 0.112518, 0.136471, 0.112567, 0.37886, 0.136399, 0.128748, 0.116536, 0.054955, 0.135193, 0.136107, 0.135803, 0.15455, 0.154962, 0.380481, 0.147274, 0.148382, 0.133715]"
CCOC(=O)C=c1[nH]c(=O)c(=Cc2ccc(OC)cc2)s1,"[-0.366928, 0.126043, -0.299227, 0.618733, -0.561156, -0.436999, 0.251937, -0.393488, 0.545928, -0.521347, -0.121582, -0.086302, 0.067474, -0.116548, -0.207667, 0.263441, -0.21447, -0.133483, -0.236797, -0.107857, 0.021047, 0.114632, 0.114854, 0.114654, 0.065693, 0.064734, 0.162052, 0.357362, 0.129613, 0.115732, 0.129511, 0.110589, 0.098757, 0.09702, 0.1232, 0.110844]"
CN=C1c2cc3c(Br)c(OC)ccc3n2CCN1C,"[-0.161761, -0.389135, 0.258896, 0.060168, -0.265277, -0.01549, -0.030717, -0.091659, 0.184777, -0.248455, -0.121845, -0.190255, -0.16515, 0.114088, -0.042178, -0.044006, -0.055784, -0.15109, -0.216076, 0.093123, 0.087887, 0.086293, 0.126267, 0.086422, 0.107718, 0.087848, 0.134327, 0.118103, 0.097921, 0.082018, 0.071132, 0.095778, 0.102832, 0.091948, 0.101332]"
O=C(O)C1CC2=c3ccccc3=NC2C2c3ccccc3C(=O)N12,"[-0.543466, 0.64101, -0.552639, 0.011019, -0.190355, 0.061529, -0.054768, -0.105522, -0.105731, -0.052874, -0.170473, 0.242895, -0.451884, 0.056498, 0.06263, 0.04648, -0.122279, -0.071186, -0.102206, -0.078229, -0.092371, 0.479038, -0.529707, -0.238427, 0.433742, 0.091856, 0.125589, 0.113847, 0.109172, 0.110152, 0.108461, 0.122357, 0.112684, 0.091372, 0.112513, 0.106715, 0.107196, 0.115367]"
CN1C(=O)C(C)(C)COc2ccc(C(=O)CN)cc21,"[-0.220927, -0.135939, 0.459563, -0.507015, 0.084599, -0.376851, -0.37258, 0.004936, -0.217551, 0.200724, -0.205613, -0.102289, -0.068211, 0.41482, -0.480899, -0.062037, -0.676924, -0.154938, 0.056313, 0.119511, 0.119679, 0.109864, 0.120623, 0.116989, 0.117168, 0.124803, 0.105707, 0.128025, 0.091353, 0.074824, 0.13718, 0.112035, 0.095212, 0.094073, 0.290911, 0.284553, 0.118307]"
CC(C)c1cn2cc(C(F)(F)F)cc(N3CCNCC3)c2n1,"[-0.356257, 0.083262, -0.361892, 0.168615, -0.217188, 0.082313, -0.07233, -0.164581, 0.774622, -0.252641, -0.253036, -0.255106, -0.258721, 0.114482, -0.091573, -0.056713, -0.014673, -0.448298, 0.001561, -0.054715, 0.196669, -0.471532, 0.104036, 0.105977, 0.102901, 0.065319, 0.10489, 0.106586, 0.104968, 0.141973, 0.128055, 0.118306, 0.074326, 0.068585, 0.059611, 0.084278, 0.250075, 0.058528, 0.057805, 0.074787, 0.096728]"
CC(Oc1ccccc1Br)C(=O)NC(C#N)C1CC1,"[-0.387244, 0.127292, -0.278435, 0.203797, -0.184255, -0.077432, -0.094339, -0.12614, -0.000995, -0.090434, 0.510962, -0.528486, -0.448334, 0.130719, 0.275868, -0.448564, -0.0674, -0.227405, -0.223418, 0.13337, 0.121855, 0.128128, 0.064753, 0.136616, 0.10938, 0.113578, 0.123205, 0.304153, 0.118273, 0.099589, 0.122794, 0.120887, 0.118453, 0.119211]"
CN1CCC(O)(C(=O)NC2(c3ccccc3Cl)CC2)CC1,"[-0.232587, -0.170054, -0.012235, -0.23748, 0.244093, -0.575418, 0.487994, -0.550486, -0.440707, 0.255462, -0.034276, -0.120356, -0.107124, -0.082273, -0.162762, 0.109313, -0.092055, -0.284793, -0.262381, -0.233801, -0.011955, 0.098215, 0.078926, 0.100397, 0.073109, 0.047025, 0.095768, 0.094503, 0.354885, 0.307942, 0.112092, 0.106677, 0.110633, 0.123072, 0.13053, 0.118364, 0.12435, 0.139017, 0.089787, 0.095859, 0.063031, 0.049699]"
O=C(c1ccccc1F)N1CCC(n2c(=O)oc3cccnc23)CC1,"[-0.549374, 0.488387, -0.153456, -0.09004, -0.118867, -0.063391, -0.225305, 0.280007, -0.147769, -0.170744, -0.016861, -0.216888, 0.169122, -0.226482, 0.648232, -0.529139, -0.261479, 0.138936, -0.128244, -0.162867, 0.075634, -0.378701, 0.231092, -0.21886, -0.027473, 0.120309, 0.110022, 0.11274, 0.144872, 0.098055, 0.073298, 0.104051, 0.103071, 0.064697, 0.144408, 0.125313, 0.091487, 0.10354, 0.09858, 0.074561, 0.085523]"
OCc1ccncc1NCc1coc2ccccc12,"[-0.535227, 0.087977, 0.00233, -0.176083, 0.04451, -0.337113, -0.032828, 0.134492, -0.37462, 0.016397, -0.063348, -0.002243, -0.176837, 0.206637, -0.199529, -0.093138, -0.124885, -0.121777, -0.050068, 0.38404, 0.054006, 0.058692, 0.118663, 0.080323, 0.082356, 0.272298, 0.092806, 0.073672, 0.123084, 0.13459, 0.106658, 0.105832, 0.108336]"
CSc1nc2[nH]c(=O)n(O)c(=O)c2n1Cc1ccccc1,"[-0.337744, -0.008939, 0.235718, -0.493145, 0.332843, -0.422576, 0.605685, -0.574341, -0.07526, -0.376878, 0.440502, -0.512765, -0.187219, -0.00587, -0.066216, 0.071892, -0.138124, -0.090022, -0.100937, -0.088909, -0.153816, 0.14447, 0.14405, 0.16119, 0.366243, 0.395738, 0.097174, 0.11749, 0.106929, 0.106548, 0.102238, 0.106507, 0.097544]"
O=C(C(O)c1ccc(Cl)cc1)N1CCC(O)(C(=O)O)CC1,"[-0.532717, 0.441697, 0.087573, -0.536399, 0.017326, -0.066411, -0.160341, 0.146423, -0.145847, -0.16409, -0.117312, -0.191494, -0.004329, -0.223111, 0.224148, -0.524099, 0.60363, -0.527811, -0.546155, -0.241475, -0.002944, 0.082009, 0.36972, 0.111762, 0.129593, 0.128987, 0.117719, 0.0927, 0.075749, 0.114553, 0.102979, 0.352655, 0.429132, 0.104769, 0.109961, 0.069837, 0.071613]"
Clc1ccc(S(=O)(=O)N=CN2CCOCC2)cc1,"[-0.124798, 0.175895, -0.155752, -0.055949, -0.107749, 1.17706, -0.613898, -0.582447, -0.57934, 0.26675, -0.101082, -0.066903, 0.043921, -0.304805, 0.042482, -0.080899, -0.050798, -0.154448, 0.140321, 0.130396, 0.095364, 0.105508, 0.082556, 0.057625, 0.077002, 0.08514, 0.055557, 0.093718, 0.083723, 0.126029, 0.139819]"
NC1CCC1NS(=O)(=O)c1ccc(-n2cccn2)cc1,"[-0.720503, 0.178395, -0.190553, -0.206554, 0.114972, -0.568661, 1.147107, -0.588883, -0.577388, -0.125809, -0.06006, -0.156343, 0.176057, 0.13137, -0.06979, -0.226295, 0.015458, -0.308156, -0.176088, -0.059408, 0.289633, 0.291117, 0.051607, 0.083435, 0.090419, 0.080547, 0.087683, 0.063331, 0.3157, 0.128425, 0.128126, 0.131729, 0.146471, 0.123973, 0.13246, 0.126474]"
CCOC(=O)NC(=O)C(=NNc1cc(C)cc(C)c1)C(C)=O,"[-0.375792, 0.129942, -0.34193, 0.751462, -0.553474, -0.523113, 0.547587, -0.487788, -0.145788, -0.085249, -0.126147, 0.193991, -0.272763, 0.190167, -0.380554, -0.245589, 0.190415, -0.372682, -0.264611, 0.506534, -0.465024, -0.491846, 0.120505, 0.114039, 0.117564, 0.069962, 0.063953, 0.315428, 0.281893, 0.133858, 0.120725, 0.121976, 0.122628, 0.111244, 0.118997, 0.121717, 0.121505, 0.118106, 0.157628, 0.137362, 0.15316]"
CNc1cncc(OC2CC2)c1NS(C)(=O)=O,"[-0.166623, -0.322213, 0.129783, -0.058701, -0.299244, -0.100437, 0.148351, -0.235484, 0.165523, -0.262958, -0.269901, 0.037422, -0.544528, 1.271751, -0.537051, -0.598704, -0.605057, 0.113962, 0.094721, 0.087001, 0.272372, 0.087415, 0.097923, 0.069497, 0.133079, 0.119958, 0.130722, 0.124705, 0.333336, 0.18714, 0.204721, 0.191518]"
Cc1nc(CS(=O)(=O)c2ccccc2)sc1C(C)(C)N,"[-0.380884, 0.227609, -0.408714, 0.177963, -0.353439, 1.100654, -0.589935, -0.594522, -0.11215, -0.079257, -0.088296, -0.059716, -0.089537, -0.064737, 0.006468, -0.123914, 0.387194, -0.40502, -0.419757, -0.718793, 0.124489, 0.118137, 0.130547, 0.170842, 0.165348, 0.114483, 0.111136, 0.10704, 0.112549, 0.118818, 0.120361, 0.116469, 0.119665, 0.119164, 0.119403, 0.11873, 0.299827, 0.301776]"
Clc1cc(Cl)cc(NC(=S)NOCC)c1,"[-0.113808, 0.190679, -0.237328, 0.190376, -0.120271, -0.269516, 0.272686, -0.384748, 0.38963, -0.464353, -0.270811, -0.16677, 0.092832, -0.365076, -0.246009, 0.148578, 0.150747, 0.310451, 0.290105, 0.054469, 0.052521, 0.115883, 0.115691, 0.117421, 0.146621]"
O=c1c2c(n(Cc3ccccc3)c3cc(Cl)ccc13)OCC2,"[-0.542678, 0.382897, -0.243267, 0.318741, -0.12563, -0.061718, 0.075448, -0.140919, -0.086428, -0.104247, -0.086367, -0.148282, 0.183773, -0.254805, 0.18282, -0.129991, -0.180003, -0.052956, -0.124068, -0.257282, 0.074644, -0.148938, 0.111662, 0.09742, 0.104336, 0.10546, 0.107304, 0.106152, 0.108427, 0.123691, 0.129973, 0.117204, 0.078708, 0.082671, 0.098045, 0.098204]"
CC(=O)Oc1ccc(C)cc1C(O)(C(F)(F)F)C(F)(F)F,"[-0.499651, 0.699341, -0.508283, -0.325955, 0.222843, -0.176321, -0.119808, 0.164193, -0.376442, -0.172196, -0.074586, -0.027232, -0.51133, 0.730323, -0.222674, -0.222185, -0.23533, 0.695812, -0.227115, -0.231837, -0.214434, 0.171277, 0.161937, 0.169113, 0.142151, 0.119807, 0.122233, 0.123061, 0.124294, 0.117189, 0.381805]"
O=C(N)c1c(/N=C/C=C(\O)c2oc(C)cc2)cccc1,"[-0.573956, 0.61777, -0.707015, -0.141899, 0.217665, -0.389696, 0.19641, -0.32505, 0.266328, -0.45539, 0.096788, -0.201212, 0.301127, -0.415344, -0.270405, -0.18614, -0.188138, -0.075678, -0.130606, -0.107715, 0.346728, 0.345958, 0.081816, 0.133568, 0.396698, 0.138893, 0.139416, 0.14334, 0.154022, 0.152887, 0.121352, 0.105554, 0.105307, 0.106614]"
CN(Cc1ccccc1)C1(C(=O)N2CCNCC2)Cc2ccccc2C1,"[-0.22989, -0.179618, -0.074211, 0.084652, -0.151509, -0.097332, -0.107907, -0.101082, -0.136389, 0.12011, 0.432013, -0.546419, -0.145746, -0.070563, -0.01728, -0.441273, -0.014717, -0.064209, -0.244461, 0.075039, -0.154666, -0.111209, -0.115328, -0.14908, 0.062266, -0.239169, 0.085322, 0.105749, 0.10151, 0.062492, 0.083398, 0.103852, 0.102653, 0.099801, 0.103232, 0.102519, 0.06682, 0.070839, 0.077937, 0.063328, 0.239344, 0.077938, 0.07205, 0.069556, 0.093283, 0.097943, 0.111442, 0.111235, 0.100953, 0.100636, 0.107452, 0.105142, 0.101554]"
CCc1[nH]nc(C(=O)N2CC(N3CCCCC3C)C2)c1C,"[-0.317656, -0.127178, 0.111565, -0.144791, -0.283063, -0.019362, 0.468649, -0.551508, -0.16708, -0.087738, 0.076855, -0.264513, -0.015833, -0.141022, -0.110094, -0.18146, 0.169255, -0.391069, -0.081274, -0.019179, -0.336297, 0.103088, 0.102295, 0.107758, 0.089773, 0.088625, 0.306998, 0.083703, 0.083282, 0.039866, 0.060908, 0.041231, 0.075128, 0.069734, 0.063567, 0.06446, 0.067583, 0.078882, 0.041714, 0.10556, 0.110556, 0.104834, 0.090212, 0.086158, 0.119858, 0.107165, 0.119853]"
ClC1(Cl)C(C)(C)C1C(=O)Oc1ccccc1,"[-0.127459, 0.182282, -0.107028, 0.182325, -0.374601, -0.382292, -0.304911, 0.635041, -0.500192, -0.276044, 0.262603, -0.200401, -0.072707, -0.120187, -0.077003, -0.20422, 0.122971, 0.129472, 0.11527, 0.12374, 0.110218, 0.12677, 0.166862, 0.130643, 0.110957, 0.107013, 0.107316, 0.133562]"
CC(C)(CC(=O)O)c1nnc(C2CCCNC2)o1,"[-0.390365, 0.176298, -0.386365, -0.331852, 0.713638, -0.564762, -0.553921, 0.319219, -0.306413, -0.328505, 0.34663, -0.071398, -0.13544, -0.143117, 0.019477, -0.431201, 0.005493, -0.216287, 0.128437, 0.124401, 0.11997, 0.119595, 0.124186, 0.124294, 0.1273, 0.139277, 0.420443, 0.100421, 0.083549, 0.083615, 0.068376, 0.074773, 0.057336, 0.024637, 0.246266, 0.046242, 0.065753]"
NCC1(c2cccc(Cl)c2)CCC(n2ncccc2=O)CC1,"[-0.673518, 0.010552, 0.066723, 0.078806, -0.165273, -0.067278, -0.176661, 0.166226, -0.148188, -0.212075, -0.164208, -0.172572, 0.100163, 0.02685, -0.190242, -0.000133, -0.061153, -0.209365, 0.45784, -0.580042, -0.171656, -0.178946, 0.277588, 0.275013, 0.06951, 0.058846, 0.110361, 0.107826, 0.126599, 0.122651, 0.085539, 0.081377, 0.089333, 0.077172, 0.077495, 0.106571, 0.126354, 0.14962, 0.090943, 0.086537, 0.075114, 0.069703]"
CCCC(C)(NCc1nc2sc(C)c(C)c2c(=O)[nH]1)C(=O)OC,"[-0.324903, -0.064073, -0.193163, 0.166933, -0.389181, -0.431752, -0.095495, 0.407698, -0.477701, 0.185948, -0.006998, 0.021286, -0.34996, 0.079958, -0.350893, -0.223413, 0.550619, -0.562081, -0.398184, 0.525431, -0.524594, -0.235032, -0.126983, 0.100372, 0.098669, 0.100331, 0.059377, 0.070544, 0.091178, 0.084892, 0.133121, 0.121948, 0.124641, 0.266399, 0.116923, 0.088013, 0.1285, 0.125875, 0.122945, 0.110255, 0.12423, 0.124516, 0.300826, 0.105335, 0.111343, 0.1063]"
CC(C)(O)C(C)(C)NS(=O)(=O)c1cccc(C(F)(F)F)c1,"[-0.432861, 0.361366, -0.433852, -0.57619, 0.3009, -0.414005, -0.418463, -0.581965, 1.164516, -0.577946, -0.568952, -0.091126, -0.063377, -0.071842, -0.061786, -0.127099, 0.76454, -0.24301, -0.255475, -0.252678, -0.071801, 0.12162, 0.12262, 0.123001, 0.126541, 0.119506, 0.115796, 0.388892, 0.114511, 0.124538, 0.125251, 0.118065, 0.12373, 0.11995, 0.312025, 0.128122, 0.123519, 0.12129, 0.122129]"
N#CCn1c(-c2cccs2)nc2cc(Cl)cnc12,"[-0.422449, 0.297827, -0.042058, -0.118312, 0.300784, -0.088132, -0.137296, -0.11278, -0.174958, 0.127509, -0.445874, 0.13466, -0.161539, 0.09305, -0.120128, 0.035089, -0.358833, 0.22069, 0.148971, 0.130988, 0.137479, 0.132602, 0.158984, 0.154809, 0.108918]"
FC(F)(F)c1cc(Br)c2c(n1)=NCC=2,"[-0.237174, 0.723374, -0.232009, -0.238727, 0.130364, -0.215733, 0.151848, -0.066714, -0.077936, 0.356804, -0.348828, -0.401962, -0.033177, -0.073709, 0.153395, 0.141186, 0.140421, 0.128578]"
COc1ccc([C@H]2c3ccccc3[C@@H]3[C@H]2CCCN3C)cc1,"[-0.131866, -0.222765, 0.256894, -0.218698, -0.122446, 0.051851, -0.069274, 0.039245, -0.14174, -0.105399, -0.11305, -0.12998, 0.010456, 0.055841, -0.03491, -0.149807, -0.141877, -0.02481, -0.196716, -0.225142, -0.111297, -0.244494, 0.094052, 0.109022, 0.09407, 0.124458, 0.103138, 0.06933, 0.105832, 0.101915, 0.101337, 0.105871, 0.047031, 0.052659, 0.06831, 0.07363, 0.0643, 0.071283, 0.066924, 0.044906, 0.095083, 0.090065, 0.073153, 0.097057, 0.11656]"
O=C(OCc1ccccc1)/C(=C/c1[nH]c(Cn2cncc2)cc1)C,"[-0.54425, 0.549317, -0.276181, 0.029245, 0.064623, -0.148797, -0.094314, -0.108458, -0.095377, -0.142271, -0.020913, -0.163828, 0.172047, -0.310502, 0.161376, -0.090935, 0.021609, 0.068266, -0.406115, -0.04276, -0.138748, -0.261964, -0.223653, -0.353225, 0.082724, 0.08402, 0.111072, 0.104487, 0.103739, 0.103752, 0.107401, 0.124411, 0.293214, 0.111775, 0.114152, 0.123183, 0.1196, 0.137249, 0.140029, 0.136879, 0.115592, 0.124684, 0.117843]"
Cc1ccc(C(=O)C(C)Sc2nncn2C)cc1C,"[-0.368344, 0.099577, -0.148083, -0.132169, -0.017986, 0.422964, -0.459837, -0.041164, -0.349832, -0.069787, 0.153728, -0.285627, -0.259903, 0.06618, 0.039721, -0.23732, -0.185236, 0.106589, -0.368924, 0.118421, 0.118509, 0.118258, 0.109086, 0.096823, 0.117813, 0.126105, 0.123992, 0.115709, 0.135228, 0.130729, 0.119353, 0.131624, 0.115003, 0.119972, 0.12058, 0.118245]"
CC(C)(C)N1CC(N2c3ccccc3C=Cc3ccccc32)C1,"[-0.416362, 0.337868, -0.40068, -0.399232, -0.26318, -0.086531, 0.091403, -0.225044, 0.148915, -0.189787, -0.081061, -0.123225, -0.131443, 0.027925, -0.12994, -0.126213, 0.028053, -0.13057, -0.123454, -0.084042, -0.184213, 0.144591, -0.087584, 0.107601, 0.107725, 0.116293, 0.110624, 0.11426, 0.110702, 0.112591, 0.111426, 0.107996, 0.070211, 0.077718, 0.040111, 0.115184, 0.103621, 0.105039, 0.105784, 0.104995, 0.104472, 0.104824, 0.105754, 0.104509, 0.113762, 0.078221, 0.070387]"
Cc1ccc2c(c1)C(=O)N(C)C1(N2)C(=O)N(C)c2ccccc21,"[-0.368211, 0.121386, -0.115881, -0.212579, 0.244104, -0.16001, -0.138552, 0.493459, -0.538169, -0.201785, -0.208348, 0.224474, -0.431889, 0.396246, -0.476194, -0.105274, -0.209001, 0.145748, -0.196723, -0.068066, -0.135408, -0.088513, -0.105074, 0.116877, 0.113549, 0.113174, 0.107652, 0.121925, 0.113164, 0.106225, 0.127147, 0.104599, 0.301956, 0.111732, 0.126886, 0.111269, 0.120384, 0.109383, 0.10804, 0.120297]"
C[C@@](CCc1ccc(-c2ccc(O)cc2)cc1)(C(=O)O)S(C)(=O)=O,"[-0.377721, -0.088622, -0.166431, -0.167721, 0.104774, -0.145451, -0.140388, 0.056469, 0.024369, -0.115751, -0.221872, 0.324085, -0.51335, -0.258144, -0.107022, -0.137861, -0.155272, 0.647858, -0.523215, -0.526138, 1.132253, -0.518878, -0.589492, -0.601436, 0.12658, 0.136104, 0.132556, 0.091918, 0.096673, 0.087951, 0.087714, 0.112397, 0.10733, 0.107202, 0.132635, 0.407145, 0.127132, 0.105783, 0.103037, 0.107791, 0.431588, 0.182373, 0.200804, 0.180243]"
N[C@@H](CSCC(=O)N1CC([N+](=O)[O-])C1)C(=O)O,"[-0.680921, 0.087104, -0.188274, -0.099011, -0.281005, 0.52153, -0.564857, -0.170187, -0.072027, -0.002365, 0.597594, -0.385342, -0.382469, -0.062265, 0.646391, -0.544956, -0.551859, 0.289059, 0.296379, 0.064067, 0.109201, 0.114843, 0.145045, 0.141046, 0.101497, 0.097838, 0.127476, 0.105906, 0.10757, 0.432991]"
COC(OC)(OC)C(C#N)NC(=O)c1ccc(C)cc1,"[-0.117683, -0.322404, 0.550586, -0.32829, -0.114688, -0.324742, -0.107664, -0.012722, 0.289092, -0.43558, -0.411947, 0.545867, -0.548614, -0.055755, -0.101743, -0.160316, 0.169766, -0.379097, -0.156941, -0.110849, 0.112109, 0.099449, 0.092326, 0.111836, 0.095004, 0.089097, 0.10358, 0.086274, 0.095466, 0.129027, 0.30284, 0.115827, 0.111558, 0.118989, 0.121485, 0.120721, 0.114592, 0.113545]"
Cc1cn2c(=O)c3ncn(C4OC(CO)C(O)C4O)c3n(C)c2n1,"[-0.378316, 0.246615, -0.200811, -0.135195, 0.478756, -0.511307, -0.098678, -0.355332, 0.101738, -0.147696, 0.240939, -0.326397, 0.09508, 0.049642, -0.533653, 0.11935, -0.549927, 0.11715, -0.544898, 0.200647, -0.063432, -0.210137, 0.362207, -0.532148, 0.12518, 0.126305, 0.128762, 0.145214, 0.12412, 0.067362, 0.068145, 0.071016, 0.064356, 0.376272, 0.078407, 0.384395, 0.057478, 0.391112, 0.121843, 0.119998, 0.125836]"
CCc1c(Cl)c(C(=O)N2CCNCC2)nn1C,"[-0.316402, -0.125316, 0.065041, -0.070469, -0.038654, -0.005826, 0.474319, -0.550551, -0.159773, -0.057568, -0.01079, -0.434972, 0.000461, -0.04579, -0.337199, 0.177867, -0.246507, 0.108175, 0.105759, 0.101072, 0.093338, 0.09458, 0.081392, 0.070314, 0.064645, 0.061854, 0.222875, 0.076641, 0.061042, 0.066875, 0.091955, 0.141881, 0.117322, 0.122406]"
CS(=O)(=O)N(C(=O)Cc1ccc(F)cc1F)C1CCC(O)CC1,"[-0.533786, 1.247748, -0.570915, -0.585308, -0.420798, 0.575755, -0.493261, -0.293076, -0.016689, -0.083955, -0.255393, 0.330661, -0.161526, -0.359498, 0.276752, -0.146181, 0.156801, -0.181732, -0.202457, 0.261707, -0.59125, -0.175176, -0.196189, 0.189633, 0.206095, 0.181038, 0.123472, 0.129504, 0.123313, 0.144502, 0.174761, 0.061475, 0.104027, 0.077383, 0.079952, 0.093308, 0.017612, 0.37453, 0.082513, 0.090555, 0.080845, 0.083248]"
N#CC(C(=O)c1csc(C2CC2)n1)c1nnc2n1CCCCC2,"[-0.43201, 0.319143, -0.17546, 0.448843, -0.406868, 0.070176, -0.199625, 0.081441, 0.194281, -0.071623, -0.216008, -0.210506, -0.359871, 0.207212, -0.292692, -0.316944, 0.269876, -0.085737, -0.010271, -0.160921, -0.124337, -0.113513, -0.201215, 0.156477, 0.179022, 0.106261, 0.123464, 0.119275, 0.121448, 0.11908, 0.08977, 0.087763, 0.088421, 0.07343, 0.077494, 0.070744, 0.080943, 0.071596, 0.105818, 0.115623]"
CN(C)CC1CC(Cc2ccc([N+](=O)[O-])cc2)=NO1,"[-0.228568, -0.129843, -0.229821, -0.095256, 0.171598, -0.267479, 0.217828, -0.239156, 0.146519, -0.142083, -0.100474, 0.039338, 0.587469, -0.398798, -0.401501, -0.100102, -0.133994, -0.254052, -0.174152, 0.099624, 0.100527, 0.073734, 0.101934, 0.097298, 0.074566, 0.091872, 0.055073, 0.060909, 0.111153, 0.114929, 0.116409, 0.123147, 0.123169, 0.131995, 0.129432, 0.126755]"
CCOC(=O)c1c(CO)n(C)c2cc(Br)c(OC)cc12,"[-0.366337, 0.121518, -0.270565, 0.584855, -0.571789, -0.283049, 0.11862, 0.056315, -0.536264, 0.016746, -0.224386, 0.083617, -0.209321, 0.010127, -0.124124, 0.206578, -0.201755, -0.12093, -0.270324, 0.043377, 0.113384, 0.115029, 0.116154, 0.063983, 0.064023, 0.087898, 0.084855, 0.381949, 0.11163, 0.130439, 0.116297, 0.132409, 0.095987, 0.097818, 0.109769, 0.115468]"
CCC(C)NCc1cc(C(C)C)nn(CC)c1=O,"[-0.326415, -0.128261, 0.199984, -0.391295, -0.45876, -0.013023, -0.020361, -0.17277, 0.170006, 0.066185, -0.35719, -0.358644, -0.301665, 0.062995, 0.002686, -0.35132, 0.396147, -0.560521, 0.102867, 0.097155, 0.103314, 0.059527, 0.079357, 0.028917, 0.111015, 0.104377, 0.10711, 0.239642, 0.087494, 0.087421, 0.106284, 0.06343, 0.111868, 0.109146, 0.102963, 0.112218, 0.10459, 0.109173, 0.084654, 0.084308, 0.119329, 0.110561, 0.115503]"
COc1ccc(-c2c(C(=O)O)oc3cc(O)ccc3c2=O)cc1OC,"[-0.133137, -0.231125, 0.148077, -0.184278, -0.132193, 0.091966, -0.162648, 0.112437, 0.635317, -0.51379, -0.517034, -0.159922, 0.273857, -0.334056, 0.368525, -0.490146, -0.263885, -0.027994, -0.172498, 0.405646, -0.491191, -0.228093, 0.15211, -0.230653, -0.132416, 0.091173, 0.103077, 0.092537, 0.129477, 0.112763, 0.429602, 0.165831, 0.414357, 0.1349, 0.118569, 0.136408, 0.090866, 0.092433, 0.105128]"
COC(=O)CCc1cc2c(C)cc(=O)oc2c2c1OCN(C1CC1)C2,"[-0.12939, -0.267414, 0.641806, -0.567688, -0.283973, -0.129801, -0.006114, -0.155958, -0.111464, 0.241231, -0.38437, -0.387262, 0.61529, -0.593113, -0.250903, 0.221815, -0.14707, 0.195824, -0.23869, 0.140134, -0.24854, 0.086308, -0.252724, -0.259977, -0.042006, 0.104174, 0.104435, 0.115351, 0.115519, 0.130851, 0.093236, 0.091404, 0.124442, 0.140711, 0.13551, 0.140414, 0.160814, 0.090854, 0.057388, 0.062167, 0.123133, 0.118236, 0.122205, 0.118081, 0.092963, 0.072159]"
Cc1nc2c(O)c3c(c(O)c2nc1C)[C@H]1C=C[C@@H]3CC1,"[-0.399724, 0.240633, -0.365035, 0.050222, 0.17426, -0.473694, -0.066597, -0.061564, 0.172272, -0.473632, 0.049329, -0.364933, 0.241075, -0.398942, 0.022899, -0.149315, -0.148913, 0.024702, -0.146178, -0.14657, 0.130878, 0.130826, 0.129793, 0.378085, 0.378374, 0.130137, 0.130897, 0.129816, 0.079561, 0.109532, 0.109849, 0.079159, 0.075898, 0.075319, 0.075878, 0.0757]"
Clc1c(OCC(=O)NC(=S)N2c3c(cccc3)CC2)cccc1,"[-0.061484, 0.039325, 0.181876, -0.226758, -0.085043, 0.565941, -0.539518, -0.476042, 0.35314, -0.445452, -0.08343, 0.123838, 0.041796, -0.144478, -0.102508, -0.09054, -0.166983, -0.177421, -0.019298, -0.180437, -0.083209, -0.093778, -0.13521, 0.067028, 0.126702, 0.328773, 0.116767, 0.104909, 0.11212, 0.107648, 0.104995, 0.096489, 0.093465, 0.065923, 0.138632, 0.110748, 0.111274, 0.120201]"
CN1CCN(C(C#N)c2cn(C)c3ccccc23)CC1,"[-0.231614, -0.183831, -0.041511, -0.054654, -0.222896, 0.062472, 0.28031, -0.445942, -0.107188, -0.089194, 0.014975, -0.216036, 0.107828, -0.192612, -0.107391, -0.122387, -0.130734, -0.028266, -0.056022, -0.058715, 0.073422, 0.097047, 0.099745, 0.054201, 0.070851, 0.06022, 0.076123, 0.10297, 0.129014, 0.111463, 0.126442, 0.110038, 0.116364, 0.10263, 0.102741, 0.103894, 0.063444, 0.078696, 0.087214, 0.056887]"
CN(C)c1ccc2c(c1)C(CCN)C1(CC1)CN2C,"[-0.222883, -0.115446, -0.219642, 0.157382, -0.204557, -0.180568, 0.105677, 0.003612, -0.254981, -0.037569, -0.177713, 0.074386, -0.698486, 0.108356, -0.265009, -0.262428, -0.075187, -0.145754, -0.225237, 0.082876, 0.102168, 0.104779, 0.098694, 0.082085, 0.104466, 0.106716, 0.10552, 0.10671, 0.069926, 0.07912, 0.075094, 0.0533, 0.033603, 0.275592, 0.279403, 0.110517, 0.111241, 0.112379, 0.114991, 0.056361, 0.079179, 0.099738, 0.084358, 0.10723]"
CC(C)Cn1nccc1C1CCCN1CC(=O)O,"[-0.364492, 0.108482, -0.365659, -0.096434, 0.131111, -0.345947, -0.005167, -0.285961, 0.06735, 0.07775, -0.18183, -0.140895, -0.038102, -0.217575, -0.209326, 0.663881, -0.559597, -0.524437, 0.106365, 0.11016, 0.106689, 0.055417, 0.103526, 0.11225, 0.101695, 0.083459, 0.093008, 0.120038, 0.139956, 0.062623, 0.086134, 0.082677, 0.079952, 0.083335, 0.08509, 0.068692, 0.111554, 0.118669, 0.375561]"
Cn1ncc(-c2ccccc2)c(CCC(=O)O)c1=O,"[-0.252834, 0.111218, -0.233406, -0.030187, 0.023447, 0.068066, -0.140614, -0.084984, -0.103348, -0.089417, -0.138744, -0.046775, -0.127374, -0.278787, 0.711069, -0.563278, -0.568525, 0.399292, -0.556336, 0.127502, 0.130119, 0.122081, 0.109029, 0.11131, 0.104547, 0.107275, 0.10943, 0.114223, 0.085433, 0.101433, 0.133485, 0.122591, 0.42306]"
Cn1nc(-c2ccccc2O)c2c1CC(C)(C)CC2=O,"[-0.247673, 0.179588, -0.380164, 0.176557, -0.105664, -0.086569, -0.149782, -0.070804, -0.23322, 0.30168, -0.48964, -0.257925, 0.137411, -0.245083, 0.251028, -0.390039, -0.390756, -0.317575, 0.484406, -0.485867, 0.140003, 0.123619, 0.123149, 0.110163, 0.105023, 0.102926, 0.130796, 0.363148, 0.106771, 0.110416, 0.114574, 0.108871, 0.110899, 0.107065, 0.118227, 0.112937, 0.11778, 0.113725]"
CC1(C)Oc2ccc(C#N)cc2C(N2CCCC2=O)C1O,"[-0.437342, 0.332603, -0.405859, -0.266767, 0.250092, -0.197497, -0.085586, 0.015148, 0.27692, -0.464415, -0.118308, -0.069182, 0.047375, -0.204916, -0.022409, -0.121724, -0.257416, 0.523976, -0.585974, 0.118005, -0.539289, 0.134726, 0.113679, 0.131792, 0.129432, 0.123538, 0.121806, 0.142216, 0.123484, 0.127152, 0.089735, 0.067265, 0.065101, 0.084067, 0.085724, 0.118786, 0.120135, 0.055805, 0.378125]"
COc1cc2nc(-c3cccs3)n(N)c(=O)c2cc1OC,"[-0.135387, -0.172121, 0.190739, -0.307818, 0.252655, -0.461757, 0.315366, -0.082843, -0.112278, -0.124513, -0.186069, 0.072871, -0.024363, -0.458869, 0.457002, -0.556088, -0.146742, -0.178344, 0.138503, -0.224933, -0.13049, 0.105098, 0.114539, 0.103807, 0.13643, 0.126272, 0.124981, 0.146911, 0.299742, 0.300814, 0.137777, 0.08621, 0.105152, 0.087747]"
O=C(c1ccccn1)C1CCCN(C(=O)c2c(O)cccc2O)C1,"[-0.430008, 0.422784, 0.131094, -0.170511, -0.029149, -0.151261, 0.10546, -0.351282, -0.117224, -0.139242, -0.141501, -0.024665, -0.132946, 0.488181, -0.58319, -0.309179, 0.336211, -0.476088, -0.312182, -0.022104, -0.277302, 0.353593, -0.490951, -0.033597, 0.129033, 0.116604, 0.123188, 0.088233, 0.098732, 0.083202, 0.077554, 0.090398, 0.083293, 0.065453, 0.078932, 0.400669, 0.12532, 0.106094, 0.135029, 0.382682, 0.090275, 0.080366]"
Cc1ccoc1-c1nnc(CNC(C)C(C)n2cccn2)o1,"[-0.349262, 0.106559, -0.269359, 0.055748, -0.134925, 0.022069, 0.302573, -0.293548, -0.319909, 0.347818, -0.074015, -0.427533, 0.144947, -0.39132, 0.06744, -0.391355, 0.153173, -0.089762, -0.245741, -0.017878, -0.34248, -0.203504, 0.127882, 0.127479, 0.118772, 0.157173, 0.123118, 0.104969, 0.106802, 0.256582, 0.052149, 0.113198, 0.121174, 0.117025, 0.076226, 0.117429, 0.123306, 0.125108, 0.125829, 0.13869, 0.117357]"
Cc1c(C(C)C)c2ccccc2n1CC(=O)NCc1ccco1,"[-0.381356, 0.143075, -0.134707, 0.127018, -0.361536, -0.361236, -0.023716, -0.134692, -0.14119, -0.111064, -0.19143, 0.102809, -0.091598, -0.141418, 0.552304, -0.584702, -0.40967, -0.045157, 0.180399, -0.253338, -0.200171, 0.017406, -0.152357, 0.130018, 0.128738, 0.129224, 0.044793, 0.101272, 0.100798, 0.104461, 0.104124, 0.101656, 0.101006, 0.10066, 0.099761, 0.1003, 0.106269, 0.112937, 0.114477, 0.306647, 0.106451, 0.089536, 0.153551, 0.142929, 0.116725]"
O=C(CCS(=O)(=O)c1cccc2nonc12)Nc1nccs1,"[-0.49471, 0.607852, -0.251144, -0.291049, 1.091175, -0.578445, -0.577169, -0.133687, -0.056253, -0.060542, -0.104346, 0.139838, -0.213626, 0.113558, -0.197958, 0.122383, -0.42992, 0.333741, -0.393443, 0.042028, -0.236302, 0.003733, 0.135726, 0.134416, 0.144237, 0.14415, 0.1343, 0.126518, 0.13954, 0.322244, 0.118153, 0.165005]"
COC[C@@]12CNCC[C@]1(c1ccc(OC(F)(F)F)cc1)C2,"[-0.132133, -0.258434, 0.021147, 0.035346, -0.041793, -0.432972, 0.015549, -0.195139, 0.067293, 0.05724, -0.112746, -0.194501, 0.257326, -0.410033, 0.965403, -0.263172, -0.254746, -0.268123, -0.188875, -0.115382, -0.316768, 0.079243, 0.077314, 0.099569, 0.057369, 0.054827, 0.06335, 0.066959, 0.237612, 0.064737, 0.060772, 0.080603, 0.079051, 0.112902, 0.138556, 0.137518, 0.115659, 0.122408, 0.117062]"
CCc1ccc(C(=O)N(C)S(=O)(=O)c2ccc(OC)cc2)o1,"[-0.313773, -0.153713, 0.252283, -0.274022, -0.190773, 0.071232, 0.474381, -0.513796, -0.282837, -0.206684, 1.139514, -0.552444, -0.565492, -0.160795, -0.012142, -0.218124, 0.294153, -0.201384, -0.133729, -0.241956, -0.041721, -0.173705, 0.104909, 0.101081, 0.109364, 0.095815, 0.103024, 0.154954, 0.153128, 0.106836, 0.115095, 0.128016, 0.124796, 0.139948, 0.113938, 0.099339, 0.101415, 0.12963, 0.124241]"
CC1(C)N=C(N)N=C(N)N1c1c(Cl)cccc1Cl,"[-0.423144, 0.474664, -0.432955, -0.668961, 0.615244, -0.689082, -0.675077, 0.586931, -0.677878, -0.316401, 0.065723, 0.087121, -0.064639, -0.159799, -0.047986, -0.165784, 0.090561, -0.079216, 0.117904, 0.120437, 0.138423, 0.105169, 0.123675, 0.127492, 0.330973, 0.329243, 0.348098, 0.356211, 0.131492, 0.118964, 0.132597]"
O=c1[nH]nc(-c2ccc(-n3cncc3)cc2)cc1C,"[-0.567684, 0.461121, -0.192061, -0.219019, 0.150937, 0.022784, -0.112911, -0.170424, 0.168829, -0.003097, 0.09375, -0.400851, -0.03698, -0.132993, -0.167197, -0.102335, -0.186452, 0.063811, -0.358895, 0.310692, 0.117623, 0.128229, 0.114114, 0.120052, 0.133744, 0.123912, 0.114353, 0.136489, 0.132658, 0.125879, 0.131924]"
O=C(NC[C@]1(O)CCN(Cc2ccccc2F)C[C@H]1O)c1c[nH]cn1,"[-0.581221, 0.503809, -0.3823, -0.079927, 0.253477, -0.56541, -0.229921, -0.022227, -0.203677, -0.057366, -0.034298, -0.111323, -0.125533, -0.075291, -0.235144, 0.243692, -0.159683, -0.107715, 0.149725, -0.552505, -0.000483, -0.050807, -0.245379, 0.146609, -0.417174, 0.279909, 0.097477, 0.083829, 0.379391, 0.110062, 0.102458, 0.047868, 0.066263, 0.088715, 0.057883, 0.106082, 0.105198, 0.107301, 0.137297, 0.082473, 0.068343, 0.061013, 0.366802, 0.138764, 0.337083, 0.11586]"
CCNC1c2ccccc2CCCC1OC1CCC1,"[-0.365489, 0.06273, -0.425013, 0.064677, -0.000836, -0.141979, -0.113218, -0.10238, -0.161561, 0.074235, -0.158376, -0.113593, -0.190856, 0.149901, -0.33746, 0.214101, -0.218179, -0.122267, -0.20228, 0.102009, 0.105028, 0.107887, 0.052119, 0.054588, 0.238862, 0.034588, 0.099327, 0.100119, 0.101675, 0.101019, 0.079693, 0.081089, 0.061922, 0.065379, 0.082998, 0.075009, 0.039302, 0.02325, 0.078621, 0.091439, 0.071286, 0.069849, 0.093698, 0.077083]"
Brc1ccc(C(=O)CSCC)cc1,"[-0.130506, 0.119363, -0.130909, -0.087961, -0.026219, 0.463656, -0.464017, -0.283645, -0.101496, -0.092363, -0.32439, -0.091251, -0.132841, 0.129105, 0.120429, 0.14626, 0.129105, 0.076194, 0.112878, 0.107032, 0.102732, 0.113872, 0.11639, 0.128583]"
[O-][N+](=O)C1C(c2ncccc2)CC(=O)CC1c1ccc(C)cc1,"[-0.38356, 0.5855, -0.377956, -0.041421, -0.054747, 0.22675, -0.373354, 0.100286, -0.154791, -0.02666, -0.186562, -0.287864, 0.524019, -0.488554, -0.306657, -0.022242, 0.052894, -0.136852, -0.156149, 0.161407, -0.380127, -0.156902, -0.138738, 0.080155, 0.092737, 0.089533, 0.121155, 0.111766, 0.119736, 0.120121, 0.134308, 0.137041, 0.130425, 0.090119, 0.104364, 0.11194, 0.119251, 0.118937, 0.120802, 0.111752, 0.108139]"
Cn1nc(S(=O)(=O)CCc2ccccc2)nc1N,"[-0.232549, 0.103296, -0.352308, 0.125323, 1.083859, -0.575351, -0.577088, -0.297694, -0.142385, 0.109282, -0.155025, -0.093131, -0.110864, -0.094009, -0.15637, -0.51499, 0.464127, -0.672332, 0.145821, 0.11738, 0.121544, 0.137095, 0.139033, 0.09805, 0.097461, 0.111863, 0.103512, 0.104041, 0.104393, 0.111577, 0.342623, 0.353816]"
CN(C)CCCNc1c([N+](=O)[O-])cnc2ccccc12,"[-0.226152, -0.150181, -0.224331, -0.027981, -0.19855, 0.023991, -0.28288, 0.235453, -0.139284, 0.578894, -0.415235, -0.434315, 0.09533, -0.401371, 0.216486, -0.157287, -0.069495, -0.097385, -0.121282, -0.073365, 0.074693, 0.098221, 0.096753, 0.076209, 0.097716, 0.099796, 0.069035, 0.055548, 0.079979, 0.091642, 0.078536, 0.086415, 0.30119, 0.108018, 0.124179, 0.112004, 0.112452, 0.106555]"
Clc1ncc(CN2C(N[N+]([O-])=O)=NCC2)cc1N=[N+]=[N-],"[-0.097998, 0.191807, -0.336678, 0.05369, 0.05125, -0.065428, -0.196886, 0.426223, -0.395748, 0.715779, -0.404671, -0.392251, -0.484906, 0.017788, -0.048429, -0.158471, 0.108774, -0.255901, 0.385394, -0.20061, 0.102339, 0.096645, 0.082452, 0.337754, 0.086069, 0.084544, 0.08129, 0.077132, 0.139048]"
O=C(O)c1nonc1NCn1nnc2ccccc12,"[-0.514148, 0.659373, -0.51221, -0.079988, -0.157181, 0.091953, -0.301091, 0.304353, -0.378381, 0.098461, 0.035259, -0.126076, -0.28553, 0.10625, -0.139958, -0.110394, -0.074643, -0.16535, 0.076142, 0.432721, 0.311068, 0.117121, 0.122157, 0.132798, 0.117423, 0.118926, 0.120945]"
CN(CNC(=O)c1ccc(Cl)cc1)Cc1ccccc1,"[-0.232208, -0.176891, 0.115265, -0.448782, 0.532878, -0.565499, -0.045626, -0.084776, -0.152674, 0.158582, -0.140885, -0.154069, -0.090311, -0.074075, 0.088783, -0.143309, -0.09525, -0.112627, -0.094942, -0.158967, 0.099835, 0.078397, 0.103577, 0.073331, 0.072549, 0.30386, 0.121455, 0.131725, 0.13187, 0.107124, 0.063252, 0.086496, 0.089413, 0.101969, 0.102166, 0.101832, 0.106531]"
NC1CCCc2n[nH]c(-c3cncc(Br)c3)c21,"[-0.69921, 0.208911, -0.177569, -0.109121, -0.174302, 0.164451, -0.337093, -0.146478, 0.080526, 0.02967, 0.038598, -0.298603, 0.041193, 0.072355, -0.107016, -0.128414, -0.15716, 0.281462, 0.272212, 0.011838, 0.076698, 0.085371, 0.073226, 0.067689, 0.095876, 0.088259, 0.308974, 0.100898, 0.105393, 0.131368]"
Cc1cc(C)c(S(=O)(=O)C(C)(C)C)c(CC(=O)O)c1,"[-0.377734, 0.205465, -0.232396, 0.192401, -0.390365, -0.23242, 1.021988, -0.583725, -0.575948, 0.137931, -0.387903, -0.390106, -0.378398, 0.157296, -0.355041, 0.70607, -0.565032, -0.55456, -0.223847, 0.12644, 0.121212, 0.127185, 0.119016, 0.114996, 0.139073, 0.120338, 0.122695, 0.119696, 0.1319, 0.133106, 0.117279, 0.121749, 0.131148, 0.122565, 0.122236, 0.14575, 0.14834, 0.419667, 0.121934]"
COc1cccc(NC(=O)C2C(=O)OC(C)(C)OC2=O)c1,"[-0.128328, -0.217989, 0.282156, -0.264395, -0.045101, -0.236089, 0.273525, -0.400082, 0.578125, -0.501591, -0.41961, 0.640098, -0.497905, -0.339712, 0.561579, -0.482437, -0.458511, -0.341714, 0.643084, -0.499379, -0.3315, 0.109158, 0.096174, 0.095897, 0.119801, 0.110147, 0.130909, 0.30978, 0.17407, 0.155501, 0.143344, 0.154591, 0.147355, 0.146729, 0.151404, 0.140915]"
C#CCn1nc(CC)n2c(cc3oc(C)cc23)c1=O,"[-0.369538, 0.013031, -0.013802, 0.011714, -0.346432, 0.298071, -0.160911, -0.315674, -0.063263, -0.004054, -0.265528, 0.145278, -0.184244, 0.304757, -0.413803, -0.35757, 0.063137, 0.402695, -0.53213, 0.250818, 0.120114, 0.118582, 0.111928, 0.099797, 0.112864, 0.101898, 0.113927, 0.169081, 0.139624, 0.139815, 0.144634, 0.165184]"
c1ccc(OCc2ccon2)c(OCc2ccon2)c1,"[-0.103454, -0.101744, -0.203355, 0.143252, -0.228396, 0.011673, 0.165155, -0.276921, 0.069977, -0.040899, -0.26066, 0.151648, -0.229236, 0.009562, 0.174372, -0.279837, 0.054747, -0.054299, -0.251512, -0.182271, 0.104272, 0.106153, 0.121019, 0.104059, 0.090165, 0.156714, 0.134731, 0.100225, 0.084934, 0.163342, 0.138919, 0.127665]"
O=C1N(c2[nH]nc(-c3ccc(OC)cc3)c2)N(O)c2c(cccc2)N1,"[-0.55965, 0.620178, -0.192109, 0.248533, -0.175272, -0.311184, 0.160499, 0.012781, -0.108947, -0.218242, 0.262527, -0.217615, -0.133355, -0.243163, -0.089869, -0.386137, 0.096378, -0.471338, 0.02167, 0.187523, -0.193932, -0.072507, -0.112581, -0.132074, -0.430487, 0.318738, 0.113138, 0.127892, 0.096491, 0.096393, 0.108969, 0.12169, 0.106173, 0.153608, 0.367416, 0.131028, 0.108928, 0.112661, 0.126712, 0.348538]"
Cc1cc(F)cc2c1NC(=O)C21NC(=O)c2ccccc2N1,"[-0.36388, 0.103856, -0.284028, 0.285572, -0.165451, -0.234817, -0.080076, 0.118224, -0.404969, 0.466041, -0.492976, 0.269466, -0.476425, 0.558795, -0.562116, -0.167368, -0.062079, -0.149166, -0.050874, -0.220363, 0.250258, -0.429844, 0.129153, 0.122391, 0.12182, 0.146767, 0.151165, 0.323705, 0.333764, 0.115476, 0.109314, 0.107167, 0.125397, 0.306102]"
O=C(OC)/C=C/[C@@H]1[C@]2(C)C(=C(C)C(=NNC(=N)N)CC2)CC1,"[-0.545582, 0.612932, -0.265446, -0.124174, -0.304646, 0.001763, -0.035914, 0.124912, -0.37979, 0.010551, -0.004346, -0.355227, 0.165458, -0.247391, -0.301724, 0.633694, -0.844981, -0.718704, -0.184671, -0.17326, -0.159747, -0.154061, 0.100044, 0.107737, 0.100327, 0.139691, 0.093425, 0.082943, 0.111079, 0.115011, 0.116909, 0.111011, 0.11079, 0.111649, 0.262723, 0.323687, 0.332957, 0.343032, 0.099999, 0.09298, 0.084137, 0.075189, 0.088597, 0.087218, 0.082285, 0.076933]"
s1c([C@@H]2[C@@H](C(=O)OC)[C@H]3O[C@@H](C2)CC3)ccc1,"[0.051667, 0.003058, 0.013511, -0.213664, 0.590603, -0.529906, -0.259959, -0.123962, 0.197236, -0.335718, 0.214901, -0.224645, -0.196959, -0.196495, -0.177761, -0.11537, -0.204744, 0.076739, 0.094208, 0.110858, 0.100992, 0.100204, 0.060213, 0.049093, 0.093149, 0.084077, 0.084993, 0.084609, 0.088483, 0.088361, 0.122498, 0.121189, 0.14854]"
Cc1nc2n(n1)C(c1cc(F)cc(F)c1)C1C(=O)CC(C)CC1=N2,"[-0.408989, 0.3984, -0.534543, 0.39472, 0.023169, -0.377137, 0.072484, 0.112475, -0.296238, 0.347761, -0.158749, -0.36948, 0.344373, -0.157395, -0.303041, -0.22938, 0.505684, -0.449608, -0.306847, 0.096067, -0.362063, -0.255973, 0.332101, -0.430923, 0.137684, 0.144038, 0.137164, 0.087805, 0.151675, 0.17742, 0.146228, 0.138769, 0.129305, 0.133856, 0.056156, 0.110056, 0.110559, 0.11046, 0.121437, 0.120522]"
Cc1cc(C)n(-c2ncnc3c2nnc2c(C)cccc32)n1,"[-0.381317, 0.282158, -0.370901, 0.224606, -0.394924, 0.010181, 0.323163, -0.40082, 0.285203, -0.386546, 0.210311, -0.01959, -0.129315, -0.147925, 0.07789, 0.127084, -0.376124, -0.139304, -0.065732, -0.115718, -0.004075, -0.372152, 0.131782, 0.127977, 0.127802, 0.160325, 0.128049, 0.131475, 0.140574, 0.09381, 0.125428, 0.12503, 0.122186, 0.11836, 0.116609, 0.11444]"
O=C(O[C@H](CC1CCCCC1)C)[C@@H](N(C#N)C)C,"[-0.512721, 0.556741, -0.311633, 0.263026, -0.229106, 0.033272, -0.156791, -0.116543, -0.124925, -0.123228, -0.151555, -0.408131, 0.03852, -0.118393, 0.368317, -0.528286, -0.227687, -0.37743, 0.042461, 0.087586, 0.087302, 0.048438, 0.06592, 0.068682, 0.064503, 0.063026, 0.063477, 0.063815, 0.061069, 0.061407, 0.068456, 0.067971, 0.124332, 0.126158, 0.118872, 0.092304, 0.112729, 0.127586, 0.118902, 0.124406, 0.130708, 0.136442]"
O=C(NCCCC(=O)N1CCCC1)c1csc2ncccc2c1=O,"[-0.586354, 0.531234, -0.400988, 0.029215, -0.133453, -0.258341, 0.509532, -0.573107, -0.182869, -0.01142, -0.141904, -0.134013, -0.017633, -0.173279, -0.073256, 0.100206, 0.176232, -0.352846, 0.129247, -0.142208, -0.019189, -0.099675, 0.406363, -0.478588, 0.293849, 0.080764, 0.061957, 0.085187, 0.082826, 0.105693, 0.108005, 0.058466, 0.07343, 0.076514, 0.081501, 0.074829, 0.081177, 0.061308, 0.061284, 0.158385, 0.100361, 0.12925, 0.122307]"
N=C(N)Cc1ccc(CCc2ccc(CC(=N)N)cc2)cc1,"[-0.7905, 0.554028, -0.706291, -0.278199, 0.102982, -0.141963, -0.136798, 0.102146, -0.164622, -0.163839, 0.101392, -0.141526, -0.140375, 0.107583, -0.284092, 0.54642, -0.810063, -0.6916, -0.157866, -0.15404, -0.154589, -0.162069, 0.301294, 0.317462, 0.33245, 0.118285, 0.113676, 0.108139, 0.100828, 0.084155, 0.081566, 0.084991, 0.083023, 0.104062, 0.109171, 0.115086, 0.111883, 0.307531, 0.330361, 0.338858, 0.102906, 0.106511, 0.105712, 0.105931]"
COC(=O)Cc1ccccc1-c1nn2c(CC(=O)OC)nnc2s1,"[-0.124923, -0.264588, 0.633355, -0.526042, -0.331964, 0.108048, -0.138603, -0.07233, -0.093899, -0.108566, -0.031063, 0.152659, -0.227189, 0.048088, 0.263806, -0.352038, 0.630228, -0.524682, -0.258421, -0.12722, -0.287109, -0.291082, 0.164561, 0.055178, 0.111675, 0.103617, 0.103925, 0.138833, 0.132013, 0.121449, 0.111878, 0.113279, 0.115837, 0.155209, 0.171074, 0.10575, 0.11289, 0.106366]"
O=C(OC(C)(C)C)N[C@H](C(=O)N(CC#N)C)Cc1ccccc1,"[-0.604738, 0.731062, -0.358061, 0.454394, -0.424627, -0.441232, -0.44067, -0.491809, 0.067063, 0.460084, -0.529157, -0.12635, -0.06628, 0.302767, -0.438316, -0.23046, -0.222876, 0.098792, -0.149682, -0.074449, -0.110276, -0.092972, -0.151565, 0.120029, 0.123921, 0.120828, 0.128879, 0.122165, 0.127662, 0.12852, 0.12192, 0.126223, 0.317232, 0.068115, 0.140784, 0.131265, 0.116411, 0.124916, 0.093442, 0.103355, 0.103061, 0.107919, 0.10315, 0.104517, 0.102952, 0.102094]"
O=C(OCC)/C(C#N)=C\C=C1C=CN(CC=C)C=C1,"[-0.551779, 0.565033, -0.294277, 0.128623, -0.366871, -0.211538, 0.289352, -0.51622, -0.002758, -0.253394, 0.167157, -0.197804, 0.017631, 0.02222, -0.043516, -0.063657, -0.316693, 0.023434, -0.194351, 0.059193, 0.05996, 0.111766, 0.11452, 0.117944, 0.100592, 0.116177, 0.134957, 0.124826, 0.1035, 0.106523, 0.105638, 0.143273, 0.139706, 0.119183, 0.141651]"
C[C@@]12CCCN(Cc3ccccc3)[C@@]13CCC[C@]2(C)CC(=O)O3,"[-0.373943, 0.029897, -0.167341, -0.149856, -0.036029, -0.240808, -0.065507, 0.084572, -0.158759, -0.097608, -0.115901, -0.095661, -0.141036, 0.327483, -0.229594, -0.110287, -0.184813, 0.159087, -0.382412, -0.353289, 0.63294, -0.580405, -0.327724, 0.118202, 0.111709, 0.113265, 0.077736, 0.08424, 0.080806, 0.073919, 0.075283, 0.068978, 0.058504, 0.085491, 0.101882, 0.099277, 0.100576, 0.101958, 0.106071, 0.103658, 0.090992, 0.084533, 0.076876, 0.080535, 0.078924, 0.114893, 0.107975, 0.109014, 0.13489, 0.136807]"
Cc1cc(C(=N)N)nc2c(Cl)ccc(Cl)c12,"[-0.387869, 0.205726, -0.231565, 0.169899, 0.471489, -0.783531, -0.675838, -0.374322, 0.162916, 0.080072, -0.124497, -0.120939, -0.148717, 0.116755, -0.105151, -0.069261, 0.132204, 0.128728, 0.131119, 0.139459, 0.314916, 0.349226, 0.330803, 0.142796, 0.14558]"
Clc1ccc(C(=O)N2CCN(C(=N)N[N+]([O-])=O)CC2)cc1,"[-0.138512, 0.158578, -0.154302, -0.092843, -0.03483, 0.471941, -0.548128, -0.181969, -0.044053, -0.038442, -0.24989, 0.535879, -0.706746, -0.414563, 0.716561, -0.396603, -0.412641, -0.042693, -0.037105, -0.09483, -0.153501, 0.13089, 0.122889, 0.078047, 0.104143, 0.076618, 0.090642, 0.335347, 0.341788, 0.0945, 0.07641, 0.083295, 0.070825, 0.122745, 0.130552]"
O=S(=O)(Nc1ncnc2sc3c(c12)CCC3)c1cccs1,"[-0.574651, 1.202313, -0.531389, -0.5312, 0.422519, -0.44284, 0.266479, -0.426202, 0.188056, 0.013377, -0.005154, 0.011593, -0.168429, -0.153164, -0.099975, -0.14631, -0.236398, -0.047044, -0.109321, -0.145554, 0.163601, 0.322592, 0.08035, 0.085725, 0.086624, 0.076581, 0.077191, 0.090518, 0.090325, 0.138864, 0.136066, 0.16486]"
COC(=O)c1cc(=O)nc(C=Cc2ccccc2)s1,"[-0.121739, -0.244726, 0.578472, -0.496747, -0.032459, -0.224689, 0.584808, -0.515445, -0.432158, 0.291313, -0.182652, -0.077948, 0.085696, -0.132737, -0.094772, -0.086428, -0.094322, -0.127258, 0.024387, 0.110847, 0.118165, 0.111562, 0.160771, 0.142115, 0.107861, 0.112064, 0.108979, 0.105659, 0.1099, 0.111482]"
N#Cc1c(=O)c2c(=O)oc3ccccc3c2n2nc3n(c12)CCCCC3,"[-0.460957, 0.309302, -0.244031, 0.420552, -0.496241, -0.289794, 0.599892, -0.495206, -0.265306, 0.273248, -0.204847, -0.04389, -0.122624, -0.089424, -0.091993, 0.202076, 0.059279, -0.314176, 0.30637, -0.099104, 0.237488, -0.006282, -0.148547, -0.136754, -0.11686, -0.204809, 0.140787, 0.113586, 0.113992, 0.101124, 0.099788, 0.091845, 0.10118, 0.085335, 0.078784, 0.078898, 0.078986, 0.091121, 0.127949, 0.119265]"
CC(Sc1nncn1C)c1c(F)cccc1F,"[-0.366034, 0.100983, -0.113306, 0.180187, -0.301685, -0.275423, 0.044709, 0.022478, -0.22234, -0.183631, 0.281176, -0.14177, -0.254975, -0.023912, -0.255251, 0.284823, -0.140804, 0.121797, 0.126189, 0.115031, 0.09062, 0.131174, 0.133167, 0.122077, 0.118713, 0.145556, 0.115406, 0.145047]"
COc1c(C)cc(C(C)=CCCN2CCNCC2)c(C)c1C,"[-0.131473, -0.253945, 0.109798, 0.050309, -0.357602, -0.214095, 0.003464, 0.096628, -0.372267, -0.183519, -0.13464, -0.029326, -0.220091, -0.060777, -0.006858, -0.458869, 0.000153, -0.05726, 0.05206, -0.355906, -0.001438, -0.354236, 0.092237, 0.105771, 0.091255, 0.11334, 0.120182, 0.117065, 0.113343, 0.115004, 0.113353, 0.114001, 0.097325, 0.07184, 0.079428, 0.066336, 0.04548, 0.040925, 0.075223, 0.05381, 0.06921, 0.246008, 0.071046, 0.065462, 0.060429, 0.050004, 0.110621, 0.113978, 0.11638, 0.11722, 0.118164, 0.115454]"
Cc1ccc(NC(=O)c2c(O)n(CC(C)C)c3ccccc3c2=O)cc1,"[-0.371993, 0.146407, -0.144731, -0.189113, 0.224487, -0.374153, 0.549079, -0.472992, -0.443784, 0.487694, -0.556587, -0.13704, -0.061602, 0.106844, -0.363336, -0.370183, 0.173868, -0.196643, -0.058801, -0.13377, -0.073967, -0.125172, 0.417443, -0.532301, -0.178016, -0.151812, 0.117562, 0.116745, 0.116368, 0.109682, 0.126784, 0.31162, 0.390801, 0.087516, 0.083787, 0.053877, 0.104749, 0.104991, 0.107954, 0.104551, 0.109009, 0.101981, 0.115057, 0.108982, 0.109943, 0.111347, 0.126496, 0.110373]"
CCN(C(CC)(CC)CN)S(=O)(=O)C1CCOCC1,"[-0.36089, 0.040985, -0.371473, 0.203571, -0.149818, -0.326825, -0.169328, -0.316303, -0.019438, -0.672211, 1.115955, -0.582344, -0.570493, -0.126211, -0.194393, 0.067611, -0.30223, 0.070598, -0.194523, 0.110144, 0.109452, 0.112649, 0.075809, 0.069103, 0.079991, 0.074861, 0.09807, 0.104032, 0.10781, 0.070884, 0.094227, 0.106449, 0.099224, 0.109313, 0.074123, 0.074153, 0.272689, 0.275494, 0.090682, 0.101192, 0.092932, 0.046342, 0.07832, 0.048314, 0.075163, 0.103467, 0.102869]"
CCC(C)c1csc(N(C)C(=O)c2n[nH]c(=O)[nH]2)n1,"[-0.320131, -0.103558, 0.027901, -0.356252, 0.21271, -0.305533, 0.0584, 0.256767, -0.100585, -0.209052, 0.430076, -0.47861, 0.192876, -0.262482, -0.262583, 0.645462, -0.608981, -0.429751, -0.443546, 0.098429, 0.096362, 0.098987, 0.069827, 0.066586, 0.067241, 0.109288, 0.104502, 0.106041, 0.162067, 0.120021, 0.126592, 0.115936, 0.340828, 0.374164]"
CC(Cn1ccnc1)N1C(=O)CCC(C(=O)O)C1c1ccccc1F,"[-0.393779, 0.161849, -0.098382, 0.030267, -0.139943, -0.048558, -0.425347, 0.077804, -0.252767, 0.531987, -0.558152, -0.262513, -0.112562, -0.165069, 0.672477, -0.554506, -0.545154, 0.093873, -0.08291, -0.107359, -0.106994, -0.060862, -0.2206, 0.256535, -0.151098, 0.119703, 0.124813, 0.120204, 0.057205, 0.094931, 0.104396, 0.118051, 0.11539, 0.113, 0.122625, 0.123602, 0.094145, 0.094016, 0.100066, 0.42397, 0.057988, 0.11166, 0.109511, 0.113423, 0.143063]"
CCC(C)NC(=O)c1c(N)n(N)c2nc3ccccc3nc12,"[-0.323931, -0.132969, 0.212419, -0.388731, -0.431333, 0.558702, -0.601381, -0.37349, 0.389901, -0.593975, -0.023149, -0.524323, 0.224347, -0.403644, 0.159308, -0.167566, -0.099641, -0.095658, -0.167151, 0.155549, -0.373611, 0.168013, 0.100502, 0.097037, 0.102089, 0.072666, 0.073343, 0.055346, 0.111714, 0.113476, 0.11301, 0.268476, 0.350966, 0.341937, 0.292835, 0.290386, 0.120673, 0.104228, 0.10773, 0.1159]"
CC(=O)c1c(S(=O)(=O)c2ccccc2)c(=O)oc2ccccc12,"[-0.487115, 0.519113, -0.444309, 0.061585, -0.306233, 1.066938, -0.560503, -0.546616, -0.1131, -0.047982, -0.095144, -0.058832, -0.099081, -0.079912, 0.590561, -0.493912, -0.237051, 0.27157, -0.20591, -0.03601, -0.114173, -0.088613, -0.061284, 0.181199, 0.147434, 0.154802, 0.121032, 0.117298, 0.110285, 0.115702, 0.116639, 0.146861, 0.118129, 0.119654, 0.116975]"
s1c(C2n3nnnc3NC(C)=C2C(=O)N)c(C)cc1,"[0.062732, -0.14398, 0.116152, -0.004523, -0.135941, -0.073738, -0.379707, 0.389378, -0.379743, 0.326503, -0.40892, -0.30558, 0.605984, -0.577732, -0.704615, 0.128175, -0.364952, -0.177753, -0.1724, 0.090593, 0.353542, 0.153535, 0.129686, 0.14942, 0.354074, 0.320427, 0.113974, 0.119013, 0.129565, 0.133159, 0.153669]"
N=C(n1nnc2ccccc12)n1nnc2ccccc12,"[-0.63773, 0.481742, -0.052184, -0.071023, -0.218729, 0.10338, -0.123268, -0.100127, -0.063594, -0.158397, 0.090735, -0.035098, -0.059307, -0.224944, 0.106767, -0.128397, -0.098456, -0.067597, -0.159795, 0.084014, 0.348659, 0.133438, 0.114499, 0.117228, 0.124058, 0.13468, 0.11509, 0.117475, 0.126879]"
CNCc1nnn(Cc2ccc3c(c2)OCCO3)n1,"[-0.17833, -0.374247, -0.064713, 0.266289, -0.302278, -0.132329, 0.253229, -0.106781, 0.06928, -0.152759, -0.182345, 0.138574, 0.150261, -0.242882, -0.24163, 0.015638, 0.011412, -0.239363, -0.353913, 0.097153, 0.066785, 0.093091, 0.245698, 0.096879, 0.100179, 0.117154, 0.123249, 0.106944, 0.133837, 0.136546, 0.077434, 0.095806, 0.078647, 0.097484]"
Nc1c(C(=O)O)nsc1C(=O)Nc1ccc(F)cc1,"[-0.597267, 0.279685, -0.009711, 0.624369, -0.503636, -0.509178, -0.336706, 0.227267, -0.29914, 0.54873, -0.514896, -0.421517, 0.224216, -0.169256, -0.211927, 0.28445, -0.168413, -0.216644, -0.154136, 0.334605, 0.340714, 0.412825, 0.297986, 0.124417, 0.138143, 0.141067, 0.133951]"
COc1nc(Cl)c(Br)c(OC)n1,"[-0.1277, -0.215018, 0.58913, -0.508853, 0.318273, -0.077002, -0.190022, -0.050608, 0.444847, -0.19163, -0.12637, -0.536987, 0.114469, 0.109942, 0.108304, 0.111968, 0.116194, 0.111064]"
CC(C)(C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O,"[-0.418021, 0.167821, -0.401115, 0.631099, -0.560388, -0.51933, -0.121091, -0.335099, 1.365185, -0.827164, -0.67752, -0.707013, -0.356786, 1.369652, -0.825817, -0.688776, -0.697881, 0.133577, 0.116517, 0.131215, 0.13358, 0.123784, 0.134318, 0.434854, 0.140531, 0.146764, 0.456049, 0.457716, 0.145723, 0.141814, 0.452317, 0.453485]"
O=S(CC1CC1)c1ccc(S(=O)(=O)N2CCCCC2)cn1,"[-0.601346, 0.526698, -0.259788, 0.017628, -0.23193, -0.244163, 0.129198, -0.131124, -0.011734, -0.149717, 1.079142, -0.559519, -0.565585, -0.294189, -0.015015, -0.140982, -0.128773, -0.139438, -0.020144, 0.117523, -0.326514, 0.12505, 0.126549, 0.086812, 0.115412, 0.115911, 0.116972, 0.114178, 0.144964, 0.129182, 0.087741, 0.052231, 0.085457, 0.082248, 0.071175, 0.075849, 0.083061, 0.085663, 0.054512, 0.087937, 0.108865]"
COCCN(CCOC)c1c(Cl)cn[nH]c1=O,"[-0.129482, -0.255719, 0.035685, -0.060805, -0.180751, -0.059502, 0.039356, -0.254633, -0.137636, -0.011703, 0.08385, -0.061958, -0.043493, -0.151627, -0.193066, 0.455499, -0.537712, 0.078745, 0.078453, 0.097918, 0.047386, 0.045202, 0.089417, 0.072314, 0.086007, 0.073219, 0.052447, 0.04879, 0.098941, 0.078428, 0.079044, 0.123782, 0.313605]"
Nc1cccc(-c2c3c(=O)[nH][nH]c(=O)c3c3n2CCC3)c1,"[-0.683805, 0.301513, -0.232426, -0.068866, -0.163595, 0.06362, 0.102323, -0.188832, 0.518011, -0.575705, -0.292539, -0.298202, 0.522075, -0.592421, -0.207065, 0.155956, -0.024308, -0.019584, -0.134163, -0.172727, -0.273145, 0.324, 0.323334, 0.117486, 0.105624, 0.109942, 0.300706, 0.312556, 0.087011, 0.082047, 0.089093, 0.088784, 0.103502, 0.10328, 0.11652]"
[S@+]1(=O)(O)N([C@H](C(=O)OC)CC(C)C)CC(=C)C=C1,"[1.216541, -0.47163, -0.559855, -0.329098, 0.004214, 0.559404, -0.510446, -0.186834, -0.13259, -0.214431, 0.133395, -0.374809, -0.364159, -0.056206, 0.091811, -0.260499, 0.038827, -0.333761, 0.444625, 0.115532, 0.120194, 0.121189, 0.127718, 0.101986, 0.097861, 0.051474, 0.11019, 0.111857, 0.100403, 0.110163, 0.111726, 0.106082, 0.094022, 0.12372, 0.164341, 0.159392, 0.157513, 0.22014]"
CC(C)c1nc(C2CCCO2)sc1C(C)(C)O,"[-0.355332, 0.081874, -0.353908, 0.141368, -0.3957, 0.113092, 0.164416, -0.17526, -0.1499, 0.076888, -0.3194, 0.026874, -0.14526, 0.433094, -0.440332, -0.436223, -0.578839, 0.109907, 0.102639, 0.104349, 0.047337, 0.107708, 0.104356, 0.103839, 0.066236, 0.091874, 0.088661, 0.078279, 0.082026, 0.041074, 0.055767, 0.126889, 0.122051, 0.125398, 0.1241, 0.120971, 0.126832, 0.382257]"
Cc1nc(COC2C(NC3CCOC3)CN3CCOCC23)cs1,"[-0.393186, 0.270835, -0.425434, 0.1896, 0.012466, -0.280679, 0.108545, 0.09563, -0.492458, 0.145119, -0.231551, 0.077305, -0.307608, 0.018062, -0.089429, -0.209896, -0.058151, 0.047411, -0.293248, 0.024968, 0.021321, -0.271114, 0.013208, 0.13876, 0.138337, 0.14437, 0.073622, 0.073969, 0.052057, 0.047115, 0.243366, 0.053443, 0.088765, 0.095703, 0.044105, 0.049517, 0.066151, 0.046044, 0.053784, 0.077296, 0.065403, 0.052319, 0.072869, 0.038953, 0.044992, 0.065891, 0.03429, 0.167161]"
COc1ccc(C(C#N)(CCC#N)C(C)C)cc1OC,"[-0.135013, -0.184417, 0.143058, -0.21602, -0.152176, 0.04217, 0.042383, 0.282916, -0.450735, -0.161557, -0.162626, 0.343021, -0.483044, 0.088058, -0.370206, -0.361638, -0.255278, 0.165302, -0.19655, -0.129967, 0.099237, 0.110583, 0.097758, 0.122539, 0.110938, 0.100376, 0.103944, 0.132928, 0.122745, 0.063745, 0.113264, 0.105555, 0.117889, 0.106007, 0.11071, 0.121018, 0.131232, 0.093684, 0.091947, 0.09622]"
O=C(n1ncc2c1ccc1nc(N)nc(N)c21)N(CC)C,"[-0.566007, 0.550959, -0.016088, -0.251927, -0.057866, -0.032385, 0.109644, -0.129895, -0.153466, 0.264333, -0.581267, 0.610785, -0.689649, -0.597523, 0.472579, -0.636042, -0.181052, -0.144286, 0.027762, -0.350702, -0.202945, 0.118096, 0.132655, 0.123739, 0.348783, 0.34349, 0.328962, 0.348434, 0.076828, 0.059011, 0.120757, 0.112707, 0.105406, 0.122873, 0.108253, 0.105044]"
CC1(O)c2ccccc2C(=O)c2c1ccc1ccccc21,"[-0.403425, 0.321474, -0.552334, -0.009519, -0.13023, -0.074693, -0.104147, -0.089377, -0.072409, 0.412961, -0.457727, -0.118613, 0.004976, -0.137673, -0.11266, 0.05942, -0.144257, -0.097711, -0.087333, -0.143928, 0.065451, 0.129237, 0.130357, 0.130997, 0.376153, 0.111045, 0.107986, 0.107589, 0.111662, 0.113863, 0.115058, 0.109985, 0.105001, 0.107158, 0.115664]"
COC(=O)[C@H](C)Sc1ccccc1C(=O)N=c1sccn1C,"[-0.122993, -0.259538, 0.571692, -0.527421, -0.067598, -0.344197, -0.094905, 0.03253, -0.122217, -0.092456, -0.085149, -0.112934, -0.040265, 0.552285, -0.530081, -0.571998, 0.309019, 0.063385, -0.238629, -0.034332, 0.010709, -0.206111, 0.103563, 0.109096, 0.104656, 0.115042, 0.119047, 0.119558, 0.11926, 0.111387, 0.108873, 0.108919, 0.117283, 0.172407, 0.135038, 0.120745, 0.117675, 0.128657]"
[O-][N+](=O)c1c(=O)nc(/C=C\c2cc(O)c(O)cc2)[nH]c1O,"[-0.38509, 0.641079, -0.412964, -0.299495, 0.557309, -0.504351, -0.503308, 0.465187, -0.222379, -0.055988, 0.071511, -0.253906, 0.223107, -0.460528, 0.188265, -0.492834, -0.223938, -0.168642, -0.423874, 0.501392, -0.448795, 0.143893, 0.120241, 0.143944, 0.396782, 0.412853, 0.135065, 0.117196, 0.315169, 0.423099]"
Cc1ccsc1CN(C)Cc1c(C)nn(C)c1N1CCOCC1,"[-0.353317, 0.094051, -0.186485, -0.202258, 0.059214, -0.062072, -0.058953, -0.146818, -0.224226, -0.026295, -0.181514, 0.196682, -0.373987, -0.42077, 0.145673, -0.2387, 0.135557, -0.20972, -0.071974, 0.057573, -0.304545, 0.041813, -0.06407, 0.120812, 0.115874, 0.110833, 0.12602, 0.14825, 0.079682, 0.06919, 0.096312, 0.077828, 0.099387, 0.063082, 0.058938, 0.12052, 0.117188, 0.129986, 0.116701, 0.117678, 0.114659, 0.04978, 0.082669, 0.061598, 0.047894, 0.043034, 0.073453, 0.06643, 0.087345]"
O=C(O)c1cn(C2(c3ccccc3)CC2)c2ccccc2c1=O,"[-0.609263, 0.671944, -0.526274, -0.284032, 0.081764, -0.052447, 0.165338, 0.021292, -0.136818, -0.089455, -0.097711, -0.08641, -0.12832, -0.260561, -0.261344, 0.161216, -0.182253, -0.059211, -0.109014, -0.075379, -0.104414, 0.406428, -0.506015, 0.420318, 0.112474, 0.106806, 0.106763, 0.106691, 0.106946, 0.107647, 0.137577, 0.137698, 0.132006, 0.137491, 0.108757, 0.112012, 0.111985, 0.115769]"
COc1cccc(N=C(N)Nc2cccc(OC)c2)c1,"[-0.127001, -0.216909, 0.277981, -0.262714, -0.061426, -0.23859, 0.290306, -0.545044, 0.595345, -0.71169, -0.460511, 0.274894, -0.238189, -0.04595, -0.282681, 0.283318, -0.219494, -0.129422, -0.345121, -0.363698, 0.092534, 0.107321, 0.095845, 0.122643, 0.103771, 0.114799, 0.33837, 0.340481, 0.315895, 0.117131, 0.104666, 0.114548, 0.094964, 0.095201, 0.10715, 0.139445, 0.121834]"
Nc1nc(N)c(Cc2ccncc2)cc1Cc1ccncc1,"[-0.668933, 0.404475, -0.552332, 0.40629, -0.669587, -0.097894, -0.183646, 0.158692, -0.212511, 0.093504, -0.367666, 0.099784, -0.204145, -0.116689, -0.099146, -0.184542, 0.15955, -0.212278, 0.096383, -0.365777, 0.096123, -0.202081, 0.332038, 0.321742, 0.333954, 0.324282, 0.095966, 0.100322, 0.120651, 0.084473, 0.083604, 0.114474, 0.114437, 0.097041, 0.098634, 0.118668, 0.081841, 0.083919, 0.116381]"
CCc1oc2ccccc2c1C(=O)NC(C)(CO)CO,"[-0.311906, -0.15774, 0.272513, -0.202766, 0.201011, -0.194633, -0.099079, -0.114867, -0.133958, -0.014081, -0.262188, 0.572466, -0.546918, -0.469121, 0.248656, -0.41061, 0.043371, -0.560397, 0.033771, -0.499178, 0.10838, 0.104802, 0.108374, 0.102456, 0.106312, 0.139141, 0.108463, 0.106483, 0.102398, 0.276647, 0.120628, 0.115879, 0.130217, 0.080018, 0.036967, 0.340671, 0.059828, 0.068191, 0.389794]"
O1CCN(C(=Nc2ccccc2)N=C(NCC)C(C)C)CC1,"[-0.310216, 0.047949, -0.060861, -0.212598, 0.487358, -0.527161, 0.255313, -0.194824, -0.091769, -0.143701, -0.089278, -0.196251, -0.569901, 0.426378, -0.385077, 0.07253, -0.354451, 0.027768, -0.356018, -0.349797, -0.057236, 0.04536, 0.05249, 0.073306, 0.063477, 0.093084, 0.108901, 0.098931, 0.0968, 0.096849, 0.111688, 0.281069, 0.053772, 0.06377, 0.115817, 0.109925, 0.109977, 0.084112, 0.110124, 0.102879, 0.11431, 0.109328, 0.098316, 0.114887, 0.062929, 0.085822, 0.072812, 0.051108]"
Clc1ncnc2c1CN(Cc1ccccc1)CC2,"[-0.093937, 0.282843, -0.411579, 0.27143, -0.41969, 0.285004, -0.091705, -0.058792, -0.190252, -0.074102, 0.082066, -0.137024, -0.097982, -0.11001, -0.092889, -0.158844, -0.020578, -0.224704, 0.088772, 0.083907, 0.066594, 0.087343, 0.060493, 0.10054, 0.104556, 0.102591, 0.100258, 0.106733, 0.075841, 0.055239, 0.114055, 0.113825]"
O=C(OC)C1(O)N(C(=O)c2ccccc2)N=C(C(C)C)C1,"[-0.48429, 0.491302, -0.231963, -0.125972, 0.313789, -0.558551, -0.131031, 0.485928, -0.525312, -0.033239, -0.107657, -0.096069, -0.086672, -0.097779, -0.105715, -0.264753, 0.227768, 0.065747, -0.356163, -0.355154, -0.301024, 0.113152, 0.107549, 0.108343, 0.393936, 0.112486, 0.109145, 0.106112, 0.108173, 0.117485, 0.067308, 0.10838, 0.106284, 0.107492, 0.112174, 0.11299, 0.106992, 0.148095, 0.130712]"
Cc1cc2n(n1)CC(CNCC1CCCN1C)CN2,"[-0.381286, 0.262729, -0.456891, 0.259383, 0.069459, -0.437428, -0.064657, -0.037491, -0.018849, -0.407221, -0.04187, 0.095296, -0.172161, -0.135915, -0.019356, -0.206851, -0.225819, -0.010411, -0.424105, 0.120285, 0.121539, 0.125776, 0.154446, 0.084341, 0.076265, 0.069422, 0.044726, 0.070553, 0.248725, 0.071665, 0.043012, 0.036536, 0.075593, 0.073355, 0.076398, 0.070326, 0.042842, 0.048507, 0.097299, 0.094284, 0.071845, 0.079562, 0.059106, 0.297036]"
CC12N=C(Cl)C(C#N)C(C#N)(C(=O)N1)C2(C)C,"[-0.415353, 0.372107, -0.406818, 0.303867, -0.075689, -0.111356, 0.284274, -0.386038, -0.06781, 0.286759, -0.396083, 0.528705, -0.501244, -0.473527, 0.116818, -0.382985, -0.394005, 0.142625, 0.136512, 0.142108, 0.160434, 0.355087, 0.134581, 0.120685, 0.133986, 0.133548, 0.13253, 0.126282]"
O=C1N2[C@H](C=Nc3c1cc(OC)c(O)c3)C/C(=C\C)C2,"[-0.56394, 0.486201, -0.187135, 0.0915, 0.098738, -0.346867, 0.202395, -0.125763, -0.224235, 0.147629, -0.18405, -0.135146, 0.245208, -0.472164, -0.314497, -0.201107, 0.051689, -0.128848, -0.315766, -0.05283, 0.067198, 0.08347, 0.123974, 0.10302, 0.099758, 0.110734, 0.403321, 0.14168, 0.103685, 0.097652, 0.09595, 0.110519, 0.110461, 0.107922, 0.085081, 0.084565]"
O=c1c2c3ccccc3nn2c(=O)c2c3ccccc3nn12,"[-0.420279, 0.461628, -0.087851, 0.013131, -0.119665, -0.074267, -0.080245, -0.141869, 0.155379, -0.263136, 0.072349, 0.461612, -0.420382, -0.087779, 0.013346, -0.119798, -0.074254, -0.079945, -0.14205, 0.155157, -0.263184, 0.072351, 0.123029, 0.115763, 0.115695, 0.13039, 0.123063, 0.115744, 0.115599, 0.130469]"
Clc1c(Cl)ccc(/C=C2/SC(=O)NC2=O)c1,"[-0.097003, 0.091892, 0.095191, -0.101773, -0.138643, -0.125819, 0.103488, -0.0726, -0.095769, -0.066638, 0.524775, -0.464577, -0.460381, 0.563667, -0.477822, -0.157602, 0.132683, 0.122778, 0.131603, 0.35923, 0.13332]"
CC1CCCCC1Nc1nnc(S(=O)(=O)CC(C)(C)O)s1,"[-0.361613, 0.0261, -0.15262, -0.125167, -0.115059, -0.185537, 0.139754, -0.368021, 0.304738, -0.300519, -0.149948, -0.084819, 1.119824, -0.590148, -0.576092, -0.413369, 0.469774, -0.453175, -0.41299, -0.601696, 0.044475, 0.100933, 0.108378, 0.115408, 0.055002, 0.071139, 0.073483, 0.070984, 0.070117, 0.065362, 0.071881, 0.079956, 0.083457, 0.061016, 0.304503, 0.151869, 0.162371, 0.123457, 0.127107, 0.128477, 0.124666, 0.131635, 0.124421, 0.380485]"
O=C1c2c(O)cccc2C(=O)C2=C1C[C@H](C(=C(C)C)C)O2,"[-0.442975, 0.409684, -0.178139, 0.328407, -0.466927, -0.227512, -0.044356, -0.121922, -0.036046, 0.367782, -0.416389, 0.124674, -0.122764, -0.208545, 0.184411, -0.036582, 0.127186, -0.375939, -0.36708, -0.354092, -0.223391, 0.405174, 0.131836, 0.115684, 0.117287, 0.111085, 0.113378, 0.059458, 0.117508, 0.111302, 0.11453, 0.113736, 0.111544, 0.112716, 0.117123, 0.115594, 0.11256]"
Cc1ccc(C(=O)NC2CC=CCC2C(N)=O)cc1NC(=O)C1CC1,"[-0.36932, 0.080977, -0.147993, -0.127487, -0.038432, 0.533497, -0.554624, -0.45104, 0.172975, -0.182989, -0.107156, -0.130752, -0.126501, -0.166654, 0.622998, -0.718457, -0.568657, -0.188309, 0.168146, -0.442299, 0.581181, -0.576188, -0.14601, -0.208158, -0.210742, 0.125574, 0.122149, 0.120576, 0.111878, 0.110547, 0.2855, 0.060287, 0.105309, 0.090759, 0.093651, 0.095217, 0.084163, 0.085908, 0.096336, 0.344279, 0.346242, 0.123993, 0.31376, 0.118804, 0.118156, 0.116896, 0.118513, 0.113499]"
Cc1nnsc1S(=O)(=O)Cc1ccccc1,"[-0.401242, 0.269928, -0.141101, -0.143584, 0.213948, -0.284338, 1.123174, -0.580792, -0.555382, -0.354788, 0.102016, -0.139826, -0.08704, -0.093075, -0.084354, -0.146607, 0.143991, 0.132621, 0.150442, 0.170014, 0.157109, 0.115059, 0.107635, 0.108152, 0.109729, 0.108309]"
Cc1ccc2c(c1)C(N(C)c1ccccc1)CN(C)C2CN,"[-0.370733, 0.153672, -0.171812, -0.144086, 0.002605, 0.010241, -0.20042, 0.065467, -0.166346, -0.218782, 0.180854, -0.206585, -0.084892, -0.140297, -0.081797, -0.199928, -0.083199, -0.171147, -0.229298, 0.035946, 0.014665, -0.681223, 0.115712, 0.114726, 0.11631, 0.105712, 0.103615, 0.108136, 0.061386, 0.103445, 0.105758, 0.087356, 0.110263, 0.102447, 0.09988, 0.102672, 0.115704, 0.070611, 0.056195, 0.094188, 0.102309, 0.078472, 0.059889, 0.061848, 0.061668, 0.271238, 0.277556]"
CN1CCOCC12CCN(C(=O)C1CCCO1)CC2,"[-0.225254, -0.213473, -0.066981, 0.040365, -0.298047, -0.01145, 0.185255, -0.2325, -0.014047, -0.170427, 0.432852, -0.557415, 0.07915, -0.175608, -0.148976, 0.06538, -0.304363, -0.006266, -0.222238, 0.076491, 0.099649, 0.099426, 0.060431, 0.088419, 0.065965, 0.045116, 0.061505, 0.075617, 0.100527, 0.094099, 0.061978, 0.076459, 0.063233, 0.087087, 0.086453, 0.078812, 0.082245, 0.060896, 0.047154, 0.059043, 0.088792, 0.088887, 0.09576]"
Cc1ccc(C)c2c1c(C(=O)C1CCNCC1)c(C)n2C,"[-0.366363, 0.115172, -0.203631, -0.191271, 0.078141, -0.369564, 0.030872, -0.067734, -0.256996, 0.461824, -0.502457, -0.085219, -0.177986, 0.022914, -0.470143, 0.020413, -0.16573, 0.186008, -0.399413, -0.002482, -0.219719, 0.114624, 0.110854, 0.116537, 0.107439, 0.107292, 0.116722, 0.117331, 0.121962, 0.0681, 0.075283, 0.07432, 0.061513, 0.062049, 0.245379, 0.067453, 0.054739, 0.079499, 0.083066, 0.139768, 0.138255, 0.140379, 0.114643, 0.119539, 0.126615]"
NC(=O)c1sc2cc(C(F)(F)F)ccc2c1Cl,"[-0.688291, 0.625901, -0.565432, -0.16689, 0.087325, 0.025715, -0.115893, -0.117731, 0.751906, -0.251723, -0.244972, -0.253071, -0.089165, -0.097692, 0.016934, 0.061424, -0.065136, 0.342042, 0.368515, 0.139161, 0.121152, 0.115925]"
CCn1cncc1C(=O)N1CCCC1(C)C(=O)N1CCOCC1,"[-0.355475, 0.028561, -0.003313, 0.0935, -0.419031, -0.042444, -0.056796, 0.473229, -0.545584, -0.212068, -0.013977, -0.13042, -0.187644, 0.189693, -0.409706, 0.421643, -0.535886, -0.153413, -0.064761, 0.043549, -0.310638, 0.045428, -0.070902, 0.123871, 0.112341, 0.112615, 0.083025, 0.086748, 0.112734, 0.119571, 0.065527, 0.073452, 0.08884, 0.081614, 0.097473, 0.087101, 0.132164, 0.109842, 0.127518, 0.078467, 0.103525, 0.076265, 0.054443, 0.055207, 0.080286, 0.069023, 0.084802]"
COc1c(F)ccc(F)c1I,"[-0.122849, -0.220385, 0.130082, 0.187783, -0.134612, -0.181022, -0.196627, 0.267308, -0.147762, -0.163355, -0.01106, 0.111827, 0.087628, 0.093363, 0.150722, 0.14896]"
CCS(=O)(=O)n1c(CC(=O)O)nc2ccccc12,"[-0.306636, -0.262016, 1.191079, -0.527329, -0.553886, -0.313428, 0.386273, -0.382532, 0.722199, -0.553962, -0.559721, -0.463818, 0.154889, -0.155882, -0.109989, -0.097447, -0.180743, 0.115662, 0.118256, 0.116808, 0.130396, 0.147501, 0.148657, 0.165632, 0.173043, 0.43312, 0.124565, 0.105806, 0.108417, 0.125085]"
Cc1cc(C)n2ncc(CN(C)CCc3ncon3)c2n1,"[-0.408694, 0.355258, -0.347908, 0.283481, -0.409658, 0.073363, -0.333378, -0.030383, -0.132775, -0.028468, -0.161495, -0.228914, -0.017823, -0.233665, 0.361674, -0.445206, 0.234644, -0.069538, -0.288981, 0.223455, -0.401812, 0.132336, 0.130146, 0.133781, 0.145317, 0.144021, 0.143446, 0.145778, 0.125757, 0.080539, 0.069316, 0.097631, 0.099374, 0.075902, 0.074474, 0.053007, 0.103095, 0.116133, 0.136769]"
O=C(OCC)c1n(C)c(C(=O)/C(=C2/N(C)CCC2)C(=O)C)cc1,"[-0.542642, 0.538648, -0.285921, 0.125568, -0.370416, -0.060245, 0.060579, -0.226915, 0.025233, 0.385776, -0.497491, -0.374903, 0.240692, -0.010031, -0.22587, -0.033073, -0.138423, -0.187801, 0.523298, -0.500821, -0.477174, -0.215131, -0.175921, 0.063123, 0.063794, 0.115974, 0.115986, 0.116215, 0.122886, 0.12139, 0.115044, 0.113573, 0.113399, 0.119425, 0.073584, 0.071055, 0.085971, 0.084226, 0.111826, 0.111753, 0.140231, 0.141458, 0.142496, 0.142813, 0.136762]"
COCC(C)N(C)C(CN)c1c(F)cccc1Cl,"[-0.126761, -0.270725, 0.013101, 0.117353, -0.389674, -0.219022, -0.224146, 0.077723, 0.016606, -0.681221, -0.117113, 0.264892, -0.149966, -0.238558, -0.04567, -0.190575, 0.132755, -0.102204, 0.068078, 0.077451, 0.092893, 0.064503, 0.057424, 0.055632, 0.11069, 0.115461, 0.111738, 0.103726, 0.088453, 0.084494, 0.042851, 0.07222, 0.03945, 0.28773, 0.271812, 0.141978, 0.117804, 0.128816]"
Cc1cc(Cl)cc(Cl)c1CNc1cc(=O)n(C)c(=O)n1C,"[-0.377049, 0.154733, -0.234847, 0.18275, -0.119871, -0.237999, 0.124138, -0.079763, -0.072223, -0.009992, -0.410043, 0.364608, -0.487473, 0.543349, -0.556689, -0.206332, -0.199728, 0.574747, -0.564733, -0.185312, -0.208795, 0.129851, 0.126062, 0.129204, 0.131599, 0.148684, 0.088071, 0.09705, 0.27069, 0.17126, 0.113517, 0.11227, 0.126926, 0.116721, 0.14072, 0.103899]"
N#Cc1nc2cc(N)ccc2n1C1(c2ccccc2)CC1,"[-0.387003, 0.238316, 0.241336, -0.441722, 0.174328, -0.301008, 0.298763, -0.688413, -0.198691, -0.154098, 0.078673, -0.111103, 0.187758, 0.023274, -0.132707, -0.08732, -0.098376, -0.089138, -0.131789, -0.260542, -0.269104, 0.141032, 0.334242, 0.330005, 0.126035, 0.118291, 0.104404, 0.107503, 0.10216, 0.104613, 0.099975, 0.133878, 0.132535, 0.137138, 0.136757]"
S1(=O)ON=C(CCc2cc3c(cc2)cccc3)N1,"[0.776003, -0.520973, -0.202577, -0.292679, 0.352825, -0.206723, -0.158265, 0.106693, -0.204848, 0.072593, 0.060084, -0.138049, -0.156593, -0.145098, -0.102282, -0.097617, -0.148532, -0.539968, 0.120036, 0.114898, 0.087921, 0.096105, 0.116976, 0.11109, 0.10861, 0.109316, 0.106091, 0.105618, 0.110294, 0.359051]"
N#Cc1c(Cl)nc2c(Br)cc(Cl)cn12,"[-0.405432, 0.257537, -0.046477, 0.218789, -0.024667, -0.448399, 0.258993, 0.032786, -0.031546, -0.162246, 0.116938, -0.07885, -0.051929, 0.05887, 0.157826, 0.147805]"
CC(C(=O)N1CCc2nc[nH]c2C1)c1n[nH]c(=O)c2ccccc12,"[-0.343661, -0.099747, 0.484588, -0.529678, -0.190505, -0.029569, -0.195081, 0.112538, -0.465136, 0.132522, -0.28951, 0.058665, -0.065752, 0.151549, -0.240921, -0.212951, 0.491613, -0.576027, -0.067779, -0.087718, -0.087459, -0.076888, -0.097505, 0.02632, 0.113848, 0.112642, 0.125438, 0.089619, 0.080122, 0.087282, 0.108319, 0.094171, 0.103951, 0.333908, 0.081151, 0.106011, 0.312855, 0.114916, 0.112574, 0.111886, 0.109398]"
Clc1sc2c(c1)N=C(NC1(CC)CCC1)NS2(=O)=O,"[-0.037265, 0.080827, 0.108068, -0.366892, 0.294083, -0.250131, -0.519397, 0.57265, -0.457841, 0.296053, -0.162934, -0.316952, -0.217852, -0.125772, -0.221605, -0.579063, 1.247494, -0.578189, -0.577704, 0.169063, 0.300184, 0.080457, 0.074863, 0.096024, 0.102002, 0.104725, 0.091532, 0.092216, 0.074734, 0.076902, 0.093868, 0.091467, 0.364385]"
CCC(C)(C)NCCSc1nnnn1C1CCCC1,"[-0.320222, -0.153562, 0.334711, -0.401123, -0.419871, -0.478304, 0.025683, -0.166945, -0.053815, 0.180466, -0.32355, -0.086902, -0.153414, 0.042102, 0.121006, -0.179905, -0.110224, -0.110127, -0.178466, 0.098072, 0.097984, 0.100137, 0.067395, 0.072685, 0.116392, 0.116101, 0.121326, 0.113739, 0.11399, 0.114561, 0.249347, 0.06812, 0.073365, 0.101847, 0.112808, 0.070733, 0.084934, 0.089761, 0.065744, 0.072158, 0.065929, 0.072149, 0.087074, 0.086113]"
S(=O)(=O)(NC(=O)C(CCCOc1c(C)ccc(C)c1)(C)C)C,"[1.313893, -0.58305, -0.605546, -0.59453, 0.555142, -0.530312, 0.110301, -0.171359, -0.15773, 0.070288, -0.23709, 0.204062, 0.041013, -0.354213, -0.146771, -0.210278, 0.175071, -0.368345, -0.315876, -0.380411, -0.377935, -0.538664, 0.331743, 0.0819, 0.079335, 0.08163, 0.084359, 0.063446, 0.063793, 0.112463, 0.114642, 0.112078, 0.103873, 0.104117, 0.115505, 0.114985, 0.115509, 0.116937, 0.122794, 0.11397, 0.12225, 0.121494, 0.122653, 0.112396, 0.19318, 0.201898, 0.195391]"
CC1=CC(C)=NC(=O)C1CNC(=O)C1=C(C)N(C(C)C)C(C)C1,"[-0.389021, 0.24783, -0.329999, 0.44414, -0.425374, -0.575943, 0.590068, -0.562283, -0.21054, 0.0392, -0.416164, 0.523677, -0.609113, -0.27135, 0.262939, -0.412643, -0.220672, 0.216378, -0.398792, -0.391073, 0.188875, -0.396881, -0.180534, 0.139037, 0.135181, 0.123532, 0.142471, 0.150304, 0.14967, 0.1336, 0.128622, 0.092149, 0.078667, 0.287023, 0.134916, 0.134188, 0.138841, 0.050444, 0.120327, 0.113287, 0.113733, 0.115898, 0.112647, 0.120827, 0.048362, 0.115691, 0.109207, 0.117312, 0.081628, 0.089711]"
O=C1O[C@@]2(C)[C@@](C(=O)OCC)(C(C)=C1)[C@H]1C(=O)NC(=O)[C@@H]21,"[-0.519933, 0.631063, -0.32503, 0.342285, -0.43801, -0.135038, 0.573699, -0.515364, -0.276301, 0.12098, -0.364457, 0.219457, -0.391544, -0.345299, -0.159002, 0.568805, -0.506582, -0.483142, 0.593868, -0.501884, -0.229348, 0.134312, 0.143529, 0.147633, 0.071127, 0.072697, 0.12061, 0.117063, 0.118526, 0.140354, 0.139181, 0.138916, 0.161445, 0.13125, 0.363144, 0.14099]"
CSc1ncc(N)c(Nc2cccc(F)c2)n1,"[-0.34248, -0.074871, 0.324632, -0.400247, 0.015854, 0.095413, -0.635763, 0.320351, -0.381596, 0.273706, -0.242574, -0.045122, -0.270306, 0.320216, -0.163959, -0.326152, -0.443112, 0.14964, 0.133399, 0.134163, 0.104158, 0.303845, 0.328294, 0.302335, 0.119462, 0.110525, 0.138911, 0.151278]"
COc1ccc(Br)cc1C(C(N)=O)N(C)C,"[-0.130918, -0.198951, 0.211007, -0.223208, -0.119156, 0.087331, -0.15369, -0.148601, -0.027294, -0.048889, 0.59151, -0.683253, -0.580786, -0.135973, -0.2265, -0.226428, 0.096931, 0.09875, 0.110942, 0.124781, 0.128099, 0.119892, 0.09589, 0.349144, 0.32241, 0.083318, 0.09968, 0.103033, 0.080946, 0.098346, 0.101636]"
O=P(O)(O)C(CSc1ncc[nH]1)P(=O)(O)O,"[-0.805733, 1.391707, -0.68237, -0.694768, -0.527071, -0.08867, -0.094076, 0.270234, -0.46278, -0.064169, -0.075878, -0.264495, 1.367995, -0.791878, -0.681829, -0.670335, 0.468773, 0.476421, 0.194995, 0.117495, 0.115122, 0.123765, 0.132948, 0.338151, 0.466515, 0.439931]"
CC1(c2n[nH]cc2C(N)=O)CCCN(C(=O)C2CNC2)C1,"[-0.384894, 0.129207, 0.136764, -0.312839, -0.093126, -0.036853, -0.217583, 0.630613, -0.693207, -0.579656, -0.182099, -0.142387, -0.018184, -0.17394, 0.486265, -0.572587, -0.138116, 5.5e-05, -0.45361, -0.008383, -0.080196, 0.125035, 0.109887, 0.107934, 0.310512, 0.13157, 0.333953, 0.348233, 0.074648, 0.087054, 0.084673, 0.084502, 0.086835, 0.065641, 0.092758, 0.065088, 0.066424, 0.245913, 0.0683, 0.065591, 0.081301, 0.068901]"
NCC1Cc2sncc2-c2onc(C(=O)O)c21,"[-0.672279, 0.035024, -0.010305, -0.178289, 0.032958, 0.180884, -0.357179, 0.0835, -0.093399, 0.169855, -0.041327, -0.203973, -0.001368, 0.650585, -0.525053, -0.522924, -0.094085, 0.274113, 0.284461, 0.067241, 0.066875, 0.081653, 0.103115, 0.11354, 0.127616, 0.42876]"
O=C(NC1=C(C)C(=O)c2nc(C)n3c2C1=NCC3)C,"[-0.583045, 0.646026, -0.430852, 0.115479, -0.03212, -0.359307, 0.374372, -0.431935, 0.011073, -0.448788, 0.362107, -0.422904, -0.060908, -0.005205, 0.150799, -0.320815, -0.010167, -0.032804, -0.479364, 0.311476, 0.122214, 0.128234, 0.132507, 0.141797, 0.155521, 0.141716, 0.095892, 0.095075, 0.08416, 0.093115, 0.159166, 0.1581, 0.139386]"
CC(NCC1CN(C)CCN1C)c1ccccc1N(C)C,"[-0.375259, 0.16837, -0.427686, -0.033276, 0.084566, -0.078978, -0.185513, -0.227402, -0.057221, -0.044693, -0.215931, -0.226915, -0.010181, -0.121932, -0.111416, -0.098914, -0.180993, 0.122567, -0.146566, -0.220863, -0.220998, 0.114436, 0.109989, 0.11159, 0.022137, 0.223168, 0.070733, 0.047898, 0.044536, 0.064419, 0.052406, 0.101173, 0.069501, 0.09293, 0.059578, 0.082223, 0.050833, 0.058972, 0.073449, 0.096956, 0.104931, 0.097032, 0.10166, 0.099466, 0.110043, 0.075821, 0.100126, 0.098375, 0.098537, 0.075829, 0.100485]"
O=c1oc2c(Cl)cc(NS(=O)(=O)c3ccccc3)cc2s1,"[-0.449953, 0.523374, -0.211655, 0.126753, 0.086664, -0.075426, -0.254011, 0.276823, -0.565044, 1.175191, -0.583653, -0.563025, -0.121555, -0.068944, -0.088046, -0.054231, -0.088855, -0.072834, -0.217044, -0.006085, 0.000809, 0.146134, 0.325214, 0.123736, 0.120613, 0.114487, 0.121252, 0.125913, 0.153398]"
s1c(CC2(C)C(=O)c3c(cccc3)C2)nc(C(=O)NO)c1,"[0.110969, 0.219997, -0.235127, 0.102372, -0.377749, 0.393294, -0.459611, -0.102975, 0.114166, -0.159062, -0.060832, -0.114409, -0.074408, -0.237667, -0.359706, 0.075066, 0.479975, -0.5451, -0.243908, -0.40986, -0.203174, 0.125694, 0.113264, 0.117251, 0.118798, 0.119656, 0.118292, 0.107834, 0.111078, 0.115584, 0.111602, 0.106283, 0.299025, 0.341852, 0.181536]"
CC1CN(C2CC(c3cccc(F)c3)C2)CC(C)N1,"[-0.396688, 0.199274, -0.083043, -0.202738, 0.127424, -0.226484, 0.007422, 0.115686, -0.192207, -0.061421, -0.261096, 0.305672, -0.177255, -0.297414, -0.226183, -0.082811, 0.200884, -0.396041, -0.523007, 0.108163, 0.104613, 0.105177, 0.03185, 0.080223, 0.041233, 0.026565, 0.094141, 0.086184, 0.073738, 0.115307, 0.113076, 0.142315, 0.142763, 0.089235, 0.093505, 0.040586, 0.080917, 0.030828, 0.102856, 0.105313, 0.108647, 0.252791]"
CSc1c(C#N)c(N)c(C#N)c2c1COC(C)(C)C2,"[-0.347702, -0.050093, 0.03972, -0.124888, 0.27927, -0.445678, 0.292553, -0.614612, -0.140451, 0.293242, -0.445489, 0.118932, -0.060644, 0.035013, -0.320773, 0.387118, -0.431983, -0.419222, -0.276134, 0.157543, 0.135679, 0.135095, 0.343507, 0.35065, 0.055156, 0.079575, 0.127703, 0.130595, 0.117644, 0.121074, 0.121515, 0.121948, 0.114385, 0.119751]"
CNCc1oc2ccccc2c1Cn1ccnc1C,"[-0.180056, -0.398386, -0.057174, 0.174672, -0.21052, 0.199526, -0.199554, -0.100732, -0.12762, -0.11936, -0.042352, -0.121702, -0.021705, -0.029354, -0.142752, -0.057244, -0.514852, 0.335538, -0.428259, 0.074624, 0.097621, 0.099506, 0.239274, 0.104238, 0.068345, 0.140595, 0.112919, 0.112728, 0.105425, 0.097504, 0.109315, 0.131393, 0.118675, 0.152367, 0.134331, 0.143028]"
S(=O)(=O)(Nc1ccc(F)cc1)C1C(C(=O)OCC)=CCCC1,"[1.163851, -0.538852, -0.564653, -0.555773, 0.251176, -0.180013, -0.214428, 0.271511, -0.173423, -0.212408, -0.184034, -0.14841, -0.119688, 0.574159, -0.526666, -0.301386, 0.127555, -0.37303, -0.027469, -0.128339, -0.132236, -0.132593, 0.336449, 0.126876, 0.141788, 0.141387, 0.125983, 0.125535, 0.067207, 0.069315, 0.116113, 0.114151, 0.118308, 0.107441, 0.092606, 0.096929, 0.080028, 0.083691, 0.100903, 0.08044]"
Brc1cc2c(cc1)OCCC21OC(=O)NC1=O,"[-0.135914, 0.09438, -0.145898, -0.094949, 0.239467, -0.18111, -0.104455, -0.244083, 0.073233, -0.246624, 0.1688, -0.336448, 0.73479, -0.543605, -0.507159, 0.517737, -0.473933, 0.124813, 0.138692, 0.127296, 0.077208, 0.091397, 0.12403, 0.130277, 0.372059]"
CN(C)C(=N)c1nn[nH]c1SCc1ccccc1,"[-0.219957, -0.107775, -0.222093, 0.382906, -0.678837, 0.011377, -0.239618, -0.087241, -0.156957, 0.07835, -0.097507, -0.178873, 0.102703, -0.158263, -0.095874, -0.10894, -0.087593, -0.139255, 0.115081, 0.101779, 0.100799, 0.107566, 0.107366, 0.094566, 0.29921, 0.327536, 0.112093, 0.128057, 0.104102, 0.100562, 0.101331, 0.103851, 0.099549]"
CC(O)CNC(=O)c1nccc2c(Br)ccc(N)c12,"[-0.399423, 0.278501, -0.602721, -0.053591, -0.392175, 0.501232, -0.515353, 0.106521, -0.3603, 0.082945, -0.170239, 0.072217, 0.003104, -0.140231, -0.091332, -0.241062, 0.30412, -0.628173, -0.092024, 0.117002, 0.110594, 0.119933, 0.019667, 0.351911, 0.088965, 0.098826, 0.313933, 0.094616, 0.114729, 0.123974, 0.12881, 0.324905, 0.330118]"
CC1c2ccsc2CCN1C1(CN)CCCCC1C,"[-0.377627, 0.156942, -0.026545, -0.160288, -0.19832, 0.01888, -0.003029, -0.176968, -0.025575, -0.295838, 0.163595, -0.018409, -0.679222, -0.197887, -0.117456, -0.11555, -0.155388, 0.017096, -0.353222, 0.122181, 0.112682, 0.117456, 0.046934, 0.12271, 0.146226, 0.094444, 0.083612, 0.077002, 0.056707, 0.05667, 0.062099, 0.280151, 0.262564, 0.069233, 0.082697, 0.053505, 0.067768, 0.060257, 0.065161, 0.069102, 0.062341, 0.05439, 0.107652, 0.108079, 0.103186]"
CNCC(=O)NC(C)c1c(C)n(C)c2ccccc12,"[-0.180153, -0.382621, -0.138176, 0.538376, -0.560866, -0.4589, 0.230873, -0.392708, -0.184242, 0.149972, -0.385277, -0.033787, -0.214454, 0.099481, -0.201428, -0.107554, -0.137821, -0.134481, -0.02806, 0.071199, 0.094628, 0.089851, 0.244336, 0.095734, 0.098427, 0.283676, 0.054954, 0.11054, 0.115926, 0.11596, 0.132337, 0.126269, 0.128908, 0.124744, 0.11173, 0.104547, 0.112821, 0.099484, 0.099893, 0.105864]"
Cn1c(=O)c2nc(Br)n(Cc3ccccc3)c2n(C)c1=O,"[-0.206685, -0.191767, 0.477802, -0.509517, -0.090636, -0.380674, 0.245338, -0.029891, -0.076751, -0.06993, 0.063943, -0.14487, -0.079109, -0.102279, -0.084309, -0.147247, 0.193992, -0.142825, -0.210084, 0.570732, -0.560525, 0.115658, 0.125305, 0.120571, 0.101353, 0.104016, 0.102327, 0.1062, 0.108418, 0.106257, 0.110299, 0.113177, 0.119647, 0.142062]"
O=C(O)c1cccc(C(F)(F)F)c1C(F)(F)F,"[-0.540714, 0.640997, -0.533684, -0.03587, -0.068752, -0.057535, -0.062186, -0.114331, 0.75583, -0.245666, -0.24377, -0.24193, -0.115383, 0.758907, -0.240303, -0.243644, -0.239394, 0.438847, 0.131759, 0.126006, 0.130816]"
Cc1nc(Br)c(C(O)c2ccccc2)n1C,"[-0.415687, 0.342405, -0.499659, 0.104664, -0.098271, -0.04834, 0.189064, -0.536065, 0.045809, -0.115463, -0.094584, -0.106299, -0.094327, -0.152699, -0.015863, -0.21788, 0.132546, 0.153692, 0.133413, 0.045731, 0.373798, 0.102656, 0.108125, 0.103793, 0.103287, 0.102348, 0.11419, 0.110571, 0.129044]"
Cc1ccc(Cl)c(C)c1NCc1cccnc1N,"[-0.362953, 0.066225, -0.14541, -0.177229, 0.095968, -0.130247, 0.013576, -0.357317, 0.103848, -0.411709, -0.009538, -0.090865, -0.076979, -0.204487, 0.109827, -0.443134, 0.405328, -0.667916, 0.11314, 0.113897, 0.120097, 0.116271, 0.123211, 0.107843, 0.12279, 0.120569, 0.258627, 0.078789, 0.079614, 0.110973, 0.111659, 0.079938, 0.290233, 0.33536]"
CN1CCN(C(=O)Nc2ccccc2)C2(CCCC2)C1,"[-0.226013, -0.155977, -0.052941, -0.026033, -0.335764, 0.636355, -0.534225, -0.464122, 0.258514, -0.216225, -0.082738, -0.137422, -0.076512, -0.204774, 0.233339, -0.200371, -0.113335, -0.112386, -0.199541, -0.109291, 0.075035, 0.09591, 0.101456, 0.079455, 0.039813, 0.078492, 0.060968, 0.306909, 0.119145, 0.101022, 0.101204, 0.101725, 0.128831, 0.085515, 0.077197, 0.067279, 0.060873, 0.063217, 0.066066, 0.089874, 0.085836, 0.065409, 0.068229]"
O=C(OCC)C1=CNC2=C(C=Nc3ccccc3)C[C@H](C)N2C1=O,"[-0.525567, 0.601967, -0.316222, 0.128266, -0.366755, -0.319408, 0.143215, -0.283131, 0.273902, -0.174217, 0.111809, -0.362853, 0.219649, -0.19616, -0.084216, -0.136751, -0.084848, -0.203447, -0.189122, 0.198619, -0.393327, -0.203298, 0.520593, -0.510308, 0.060858, 0.065989, 0.114628, 0.117567, 0.112685, 0.130632, 0.327995, 0.059941, 0.116415, 0.101011, 0.100957, 0.102782, 0.117852, 0.098922, 0.095131, 0.062878, 0.124903, 0.121385, 0.119079]"
COc1ccc(C(C)COC(=O)c2c(C)nn(C)c2OC)cc1,"[-0.134022, -0.219839, 0.255398, -0.21464, -0.125171, 0.041884, 0.009654, -0.355668, 0.035765, -0.266416, 0.60622, -0.563335, -0.385075, 0.266059, -0.382373, -0.407468, 0.107996, -0.232368, 0.292646, -0.196195, -0.120525, -0.128549, -0.241285, 0.109456, 0.094509, 0.09551, 0.126224, 0.107847, 0.067882, 0.109495, 0.106304, 0.105946, 0.066919, 0.071435, 0.126506, 0.12585, 0.126439, 0.133344, 0.115621, 0.120781, 0.11064, 0.113759, 0.100503, 0.106926, 0.115405]"
Cn1oc(=O)c(C(=O)O)c1CCc1c(F)cccc1Cl,"[-0.255185, 0.118131, -0.233862, 0.555168, -0.509611, -0.379202, 0.692511, -0.578628, -0.533849, 0.226209, -0.19707, -0.137255, -0.074427, 0.259171, -0.149977, -0.237954, -0.043248, -0.186584, 0.120957, -0.087356, 0.126211, 0.131221, 0.145823, 0.418134, 0.112893, 0.123569, 0.098401, 0.089144, 0.142644, 0.115109, 0.128909]"
COc1c(C(C)C)cc2c(c1O)C1(C(=O)O)CCCC(C)(C)C1CC2,"[-0.128811, -0.242334, 0.038587, 0.007394, 0.101445, -0.358251, -0.362412, -0.23689, 0.082148, -0.094477, 0.181421, -0.453648, -0.007958, 0.639381, -0.564574, -0.541335, -0.179406, -0.110396, -0.184032, 0.207067, -0.386892, -0.385616, -0.049912, -0.152845, -0.158076, 0.087603, 0.104655, 0.092757, 0.05277, 0.105046, 0.107147, 0.104277, 0.10639, 0.099301, 0.105403, 0.104094, 0.389837, 0.417056, 0.087027, 0.075261, 0.063253, 0.068844, 0.074735, 0.068713, 0.107009, 0.106023, 0.106651, 0.106486, 0.107516, 0.10324, 0.062369, 0.07831, 0.082558, 0.076102, 0.089989]"
c1ccc2c(c1)nc1n(CCN3CCOCC3)cnn21,"[-0.112676, -0.119553, -0.164914, 0.060287, 0.160266, -0.168667, -0.542001, 0.344256, -0.096605, -0.027681, -0.068256, -0.208537, -0.070473, 0.048449, -0.309831, 0.046571, -0.077292, 0.088148, -0.301682, 0.047165, 0.103842, 0.105845, 0.124609, 0.123675, 0.099521, 0.09513, 0.059332, 0.081374, 0.071399, 0.064982, 0.077156, 0.049276, 0.066444, 0.0493, 0.067533, 0.090175, 0.143434]"
CC(=O)c1ccc(N2CCCC2)n1Cc1ccccc1,"[-0.458335, 0.485565, -0.511907, -0.048021, -0.17593, -0.284728, 0.208643, -0.232689, -0.016049, -0.140545, -0.144845, -0.015156, -0.042197, -0.068741, 0.079995, -0.140948, -0.083921, -0.111627, -0.090738, -0.154132, 0.144549, 0.131907, 0.13521, 0.133592, 0.13932, 0.073274, 0.057522, 0.074554, 0.070756, 0.075565, 0.071884, 0.056466, 0.076031, 0.093415, 0.085722, 0.106297, 0.104035, 0.104173, 0.104014, 0.10802]"
O=c1[nH]nc(SCc2ccccc2)n1C1CC2C=CC1C2,"[-0.602462, 0.580784, -0.268373, -0.331325, 0.210903, -0.049639, -0.175211, 0.106233, -0.146272, -0.091949, -0.099916, -0.090748, -0.146399, -0.211274, 0.123877, -0.212024, 0.036548, -0.151298, -0.155103, -0.022458, -0.189401, 0.335269, 0.117735, 0.115374, 0.111598, 0.106247, 0.105212, 0.10637, 0.109779, 0.063922, 0.094598, 0.081808, 0.070163, 0.113942, 0.116916, 0.082975, 0.065372, 0.088229]"
O=C1OC2(Oc3c(ccc(C)c3C)C2=O)c2c1cccc2,"[-0.479962, 0.585993, -0.328213, 0.299523, -0.274501, 0.208067, -0.174779, -0.048009, -0.199877, 0.155537, -0.375989, -0.004448, -0.346226, 0.355632, -0.415518, -0.015517, -0.099291, -0.060651, -0.092353, -0.058661, -0.099303, 0.121576, 0.115959, 0.125848, 0.127813, 0.12691, 0.122079, 0.125215, 0.119922, 0.125478, 0.117783, 0.11635, 0.123614]"
CCC(C)(C(=O)O)c1ccsc1Br,"[-0.31841, -0.11786, 0.033972, -0.369579, 0.631446, -0.558529, -0.54241, 0.022284, -0.149724, -0.180642, 0.085151, -0.056868, -0.029622, 0.108519, 0.099663, 0.099309, 0.084373, 0.069803, 0.129657, 0.123151, 0.122787, 0.422744, 0.133536, 0.157248]"
NCc1csc(C(O)c2ccc(Cl)cc2)n1,"[-0.676696, 0.02309, 0.193852, -0.289051, 0.065725, 0.108889, 0.173911, -0.532342, 0.022538, -0.100085, -0.153971, 0.154344, -0.144329, -0.151617, -0.121802, -0.386064, 0.281438, 0.28388, 0.078958, 0.075772, 0.169785, 0.079962, 0.365985, 0.107333, 0.129381, 0.127817, 0.113296]"
Cc1nn(CC(C)C(=O)O)c(C)c1Br,"[-0.376361, 0.210401, -0.382518, 0.10737, -0.070987, -0.083513, -0.344178, 0.672857, -0.563348, -0.55628, 0.137909, -0.380597, -0.161192, -0.081518, 0.135353, 0.124747, 0.125656, 0.100588, 0.097367, 0.101439, 0.120348, 0.115244, 0.121691, 0.430225, 0.13505, 0.134687, 0.129561]"
CNC(=O)CC(C)N(C)Cc1ccc(C(=O)Nc2ncns2)cc1,"[-0.169468, -0.38292, 0.573257, -0.596412, -0.324692, 0.179196, -0.380543, -0.199773, -0.224268, -0.091783, 0.095848, -0.131026, -0.110003, -0.059264, 0.566144, -0.512287, -0.404741, 0.320525, -0.465848, 0.246247, -0.403489, 0.110655, -0.098836, -0.130922, 0.089427, 0.098278, 0.112921, 0.3054, 0.108235, 0.122367, 0.032513, 0.112694, 0.120592, 0.114766, 0.099779, 0.076832, 0.098766, 0.08064, 0.081258, 0.112013, 0.120979, 0.352749, 0.113727, 0.120655, 0.119811]"
C[C@H](Cn1cnc2nc(N=C(N)N)ncc12)OCP(=O)(O)O,"[-0.401272, 0.227226, -0.116078, -0.007042, 0.154908, -0.51409, 0.333737, -0.500727, 0.558513, -0.705693, 0.693024, -0.683592, -0.707858, -0.475844, 0.090026, -0.044985, -0.269573, -0.285755, 1.354392, -0.817615, -0.67464, -0.673093, 0.131017, 0.128446, 0.123183, 0.049208, 0.123803, 0.103304, 0.141432, 0.359018, 0.329082, 0.361533, 0.354641, 0.102107, 0.13379, 0.142796, 0.442246, 0.440426]"
C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](C(=O)N[C@H]1CC=CC[C@H]1C(N)=O)(C3)C2,"[-0.38631, 0.197458, -0.214638, 0.041607, -0.212548, 0.196204, -0.389135, -0.231548, -0.223503, 0.038449, 0.518877, -0.571784, -0.441623, 0.144689, -0.179058, -0.114794, -0.122079, -0.130472, -0.159652, 0.609888, -0.699488, -0.598651, -0.195374, -0.224554, 0.106347, 0.10624, 0.107905, 0.077082, 0.076631, 0.051567, 0.076246, 0.077333, 0.10695, 0.105727, 0.106792, 0.080977, 0.081466, 0.078608, 0.089827, 0.286148, 0.05344, 0.096823, 0.096237, 0.098844, 0.099075, 0.083638, 0.101234, 0.100374, 0.322562, 0.355721, 0.082179, 0.081758, 0.073656, 0.086653]"
C=CCN(Cc1ccccn1)c1cc([C@H]2CCCNC2)ncn1,"[-0.325813, -0.049511, -0.034851, -0.144478, -0.104467, 0.236328, -0.181627, -0.029843, -0.156541, 0.093905, -0.405215, 0.370871, -0.346942, 0.292365, -0.070418, -0.141094, -0.151907, 0.014048, -0.454718, -0.00188, -0.495415, 0.272761, -0.468967, 0.138473, 0.141571, 0.087986, 0.100197, 0.094259, 0.098285, 0.09628, 0.123477, 0.11899, 0.126113, 0.091632, 0.121536, 0.076509, 0.078572, 0.077696, 0.07794, 0.059059, 0.065242, 0.05035, 0.247905, 0.068171, 0.065451, 0.077718]"
CCc1cc(S(N)(=O)=O)n(Cc2cccc(F)c2)n1,"[-0.316141, -0.129237, 0.204759, -0.268282, -0.111474, 1.224317, -0.809024, -0.579955, -0.572036, 0.178861, -0.103893, 0.108609, -0.173815, -0.055359, -0.240728, 0.310812, -0.167652, -0.276574, -0.336705, 0.104001, 0.103425, 0.105344, 0.094102, 0.089838, 0.159456, 0.358041, 0.365646, 0.113599, 0.111932, 0.119444, 0.111836, 0.140548, 0.136302]"
Clc1c(CONC(=O)NC=NOC)c(Cl)ccc1,"[-0.10167, 0.13345, -0.069278, -0.010136, -0.136463, -0.332735, 0.630811, -0.552333, -0.445038, 0.204072, -0.274871, -0.130805, -0.149504, 0.116538, -0.091066, -0.166131, -0.044087, -0.166594, 0.084755, 0.101231, 0.278796, 0.326365, 0.115831, 0.110946, 0.094479, 0.092707, 0.129276, 0.121654, 0.129799]"
CN(C)c1nccc(OC2CC2)c1OC(C)(C)C,"[-0.220446, -0.087721, -0.229873, 0.238199, -0.42468, 0.107798, -0.312805, 0.204615, -0.20603, 0.16372, -0.272329, -0.261455, 0.026202, -0.292688, 0.432588, -0.435072, -0.418773, -0.433221, 0.101731, 0.086237, 0.098873, 0.086368, 0.101993, 0.098654, 0.081254, 0.125999, 0.070717, 0.123047, 0.132473, 0.117374, 0.132996, 0.129095, 0.114967, 0.114519, 0.116774, 0.121538, 0.118891, 0.11988, 0.112648, 0.11594]"
C=CCN(CC=C)S(=O)(=O)C[C@H]1CCCCN1,"[-0.338585, -0.052646, -0.02006, -0.324952, -0.014914, -0.047313, -0.343586, 1.168904, -0.569676, -0.599247, -0.372296, 0.192547, -0.170482, -0.115284, -0.155138, 0.021417, -0.468545, 0.135179, 0.135925, 0.100419, 0.092135, 0.088179, 0.091612, 0.087128, 0.097766, 0.132857, 0.138844, 0.135082, 0.143191, 0.034452, 0.08218, 0.086263, 0.067064, 0.065756, 0.070719, 0.07037, 0.04542, 0.066431, 0.242886]"
O=c1c2c(n(C)c3c1cccc3)c(COC(=O)C)c(OC)cc2,"[-0.515678, 0.396963, -0.151356, 0.146894, -0.086923, -0.214379, 0.171866, -0.119485, -0.078478, -0.126966, -0.058193, -0.204648, -0.158266, 0.049564, -0.301194, 0.688029, -0.561657, -0.499275, 0.251851, -0.18313, -0.131804, -0.255635, -0.037107, 0.102307, 0.115515, 0.127122, 0.114244, 0.109588, 0.108033, 0.122003, 0.07886, 0.075356, 0.160428, 0.159375, 0.151036, 0.100612, 0.101105, 0.112341, 0.126395, 0.114687]"
Clc1ccc(C2(OC)N3C(=NCC3)c3c2cccc3)cc1,"[-0.142684, 0.156039, -0.159302, -0.093433, -0.024528, 0.294435, -0.289907, -0.126287, -0.248958, 0.298638, -0.471722, 0.005664, -0.027904, -0.015807, -0.02683, -0.119846, -0.080728, -0.095666, -0.095357, -0.092663, -0.15399, 0.129678, 0.119043, 0.084366, 0.103336, 0.081869, 0.077919, 0.080167, 0.073549, 0.067683, 0.113327, 0.110058, 0.111048, 0.119513, 0.110254, 0.129026]"
Cc1ccc(CNC(=O)CN2CCC23CCC3)cc1F,"[-0.357761, 0.03233, -0.131367, -0.170531, 0.098718, -0.01696, -0.408289, 0.558659, -0.599728, -0.157601, -0.23286, -0.032208, -0.235317, 0.249885, -0.219881, -0.12413, -0.215304, -0.288454, 0.240191, -0.155083, 0.123923, 0.11985, 0.119681, 0.1101, 0.11023, 0.087185, 0.063345, 0.306718, 0.083552, 0.103366, 0.061573, 0.067814, 0.094446, 0.091097, 0.090705, 0.08483, 0.069096, 0.073385, 0.080218, 0.083258, 0.141319]"
N(N=Cc1cn2c(nc(-c3ccccc3)c2)cc1)=C1NCCCN1,"[-0.493709, -0.170277, 0.008381, 0.005776, -0.058768, 0.067536, 0.284651, -0.492108, 0.14555, 0.045952, -0.119584, -0.098524, -0.106357, -0.099442, -0.137118, -0.206472, -0.186343, -0.109669, 0.493852, -0.414394, 0.04414, -0.184119, 0.034512, -0.418657, 0.080043, 0.12115, 0.105755, 0.105276, 0.101692, 0.104348, 0.104993, 0.139257, 0.140851, 0.107914, 0.301205, 0.054029, 0.07598, 0.098201, 0.090695, 0.077802, 0.055457, 0.300543]"
N#Cc1cn(S(=O)(=O)c2ccccc2)c2nccc(Cl)c12,"[-0.450204, 0.283528, -0.046449, 0.019885, -0.235785, 1.139996, -0.539614, -0.516894, -0.122838, -0.064362, -0.089134, -0.040656, -0.086089, -0.054422, 0.297152, -0.372255, 0.122788, -0.229559, 0.165346, -0.068199, -0.107483, 0.149782, 0.125692, 0.121916, 0.111392, 0.122559, 0.122905, 0.097281, 0.14372]"
Brc1nc2ccnc(Br)c2s1,"[0.003278, 0.183177, -0.357201, 0.24811, -0.197924, 0.109267, -0.337012, 0.229114, -0.100137, -0.115465, 0.087966, 0.146787, 0.10004]"
CN(CCS(N)(=O)=O)S(=O)(=O)c1ccc(F)cc1,"[-0.210937, -0.273395, 0.009065, -0.350723, 1.29546, -0.818078, -0.602479, -0.605882, 1.1031, -0.558549, -0.557675, -0.135423, -0.045244, -0.218622, 0.323458, -0.155679, -0.218114, -0.04986, 0.115097, 0.116053, 0.100266, 0.102895, 0.080686, 0.142793, 0.140756, 0.352664, 0.3538, 0.128158, 0.153093, 0.1545, 0.128816]"
CNc1nc(-c2c(C(F)(F)F)oc(C)c2C)cs1,"[-0.174941, -0.32516, 0.312168, -0.47058, 0.217145, -0.051023, -0.082356, 0.744784, -0.244328, -0.239872, -0.25571, -0.167685, 0.230671, -0.401012, -0.021809, -0.332364, -0.301847, 0.013386, 0.101436, 0.120155, 0.091292, 0.305036, 0.132397, 0.148118, 0.133296, 0.117878, 0.120591, 0.115341, 0.164993]"
Cc1cccc(C)c1OCc1c(CO)nnn1C(C)C,"[-0.365274, 0.074324, -0.155129, -0.10284, -0.158002, 0.06271, -0.366297, 0.111028, -0.258903, 0.017169, 0.007497, 0.040875, 0.088123, -0.544413, -0.29328, -0.134789, 0.068439, 0.194888, -0.385273, -0.391414, 0.122692, 0.120262, 0.110753, 0.110727, 0.101517, 0.109105, 0.125953, 0.114934, 0.120037, 0.102901, 0.068839, 0.080376, 0.070044, 0.372805, 0.041413, 0.109166, 0.115911, 0.125987, 0.117207, 0.127999, 0.121931]"
C#CC(O)(c1ccc(OC)cc1)c1ccccc1F,"[-0.326336, -0.061724, 0.330995, -0.552041, -0.039149, -0.087627, -0.240893, 0.262625, -0.217718, -0.131129, -0.213555, -0.097094, -0.091957, -0.10087, -0.12226, -0.064814, -0.231666, 0.28137, -0.150564, 0.245588, 0.381592, 0.110222, 0.121506, 0.096341, 0.095458, 0.10984, 0.128634, 0.104554, 0.106991, 0.108354, 0.106599, 0.138729]"
CSc1nnc(C(C)(C)C)c(=O)n1NC(C)C,"[-0.337645, -0.017661, 0.215988, -0.307203, -0.143897, 0.032609, 0.240232, -0.389923, -0.386635, -0.38838, 0.419802, -0.480103, -0.014571, -0.323919, 0.222917, -0.380294, -0.386008, 0.145045, 0.144796, 0.161914, 0.113529, 0.116601, 0.107496, 0.110332, 0.115377, 0.113497, 0.111619, 0.105049, 0.106774, 0.244329, 0.027099, 0.112642, 0.110464, 0.11978, 0.110497, 0.121264, 0.126589]"
O=C1OC(c2c(=O)[nH]c(-c3cc4c(cc3)cccc4)cc2)(C)C(=O)N1C,"[-0.537875, 0.67038, -0.331767, 0.235255, -0.165979, 0.527096, -0.561937, -0.364339, 0.241466, 0.01841, -0.170488, 0.075755, 0.064126, -0.126276, -0.135885, -0.144117, -0.093314, -0.09001, -0.144696, -0.26063, -0.020848, -0.418293, 0.436351, -0.475345, -0.205935, -0.190078, 0.332436, 0.118576, 0.114684, 0.115249, 0.112026, 0.109162, 0.105443, 0.112077, 0.136212, 0.11757, 0.132574, 0.140969, 0.150404, 0.118446, 0.128283, 0.12486]"
O=C(O)c1cn2nc(I)ccc2n1,"[-0.529852, 0.637373, -0.563312, 0.031427, -0.118935, 0.174831, -0.24932, 0.174945, -0.047495, -0.142809, -0.092775, 0.250318, -0.422582, 0.433546, 0.161578, 0.144816, 0.158247]"
FC(F)(F)CN1C(=O)CCC1(C(=O)NC(C)(C)C)C,"[-0.255879, 0.760653, -0.259671, -0.241321, -0.227286, -0.198062, 0.533644, -0.546462, -0.25513, -0.172348, 0.147399, 0.490159, -0.509599, -0.464009, 0.41007, -0.417072, -0.417444, -0.421088, -0.41163, 0.141801, 0.135174, 0.12589, 0.124237, 0.091508, 0.097809, 0.287061, 0.128799, 0.116555, 0.117529, 0.117616, 0.112284, 0.120733, 0.122313, 0.112746, 0.119345, 0.125484, 0.126071, 0.132119]"
S1[C@H]2N(C(=O)[C@@H]2OC)C(C(=O)OC(C)(C)C)=C(COC(=O)C)C1,"[-0.155819, 0.03109, -0.178738, 0.469496, -0.44009, 0.023715, -0.227162, -0.132008, -0.011984, 0.583601, -0.496538, -0.329351, 0.448035, -0.426098, -0.436332, -0.435838, -0.016746, 0.03881, -0.306502, 0.682821, -0.540622, -0.500159, -0.16594, 0.102685, 0.095302, 0.108312, 0.092467, 0.087762, 0.121795, 0.126021, 0.125124, 0.126911, 0.124781, 0.127067, 0.122739, 0.125479, 0.127331, 0.083884, 0.09016, 0.162157, 0.169045, 0.150197, 0.118134, 0.135005]"
Brc1c(-c2ccc(O)cc2)c([N+]([O-])=O)cc(CO)c1,"[-0.096798, 0.083672, -0.002994, 0.008413, -0.074848, -0.254792, 0.334743, -0.500795, -0.222366, -0.107967, 0.035983, 0.584123, -0.361169, -0.38787, -0.175998, 0.08431, 0.078087, -0.530073, -0.162994, 0.109935, 0.129838, 0.397576, 0.135513, 0.111248, 0.132789, 0.086888, 0.063801, 0.373352, 0.128394]"
CC(C)(C)OC(=O)n1nc(Br)c2cncnc12,"[-0.442465, 0.455406, -0.421495, -0.441532, -0.33388, 0.691974, -0.523708, -0.051237, -0.258293, 0.16485, -0.037642, -0.145994, 0.155869, -0.377452, 0.271612, -0.389213, 0.320074, 0.129205, 0.131199, 0.133009, 0.127316, 0.127195, 0.124567, 0.133375, 0.12828, 0.131713, 0.105607, 0.091659]"
O=C1O[C@H](/C=C(/CCC=C(C)C)C)[C@]2(C(=O)C[C@H](O)[C@@H](O)C2)C1,"[-0.537646, 0.640092, -0.303835, 0.185213, -0.260093, 0.148035, -0.169581, -0.106257, -0.218695, 0.174836, -0.383077, -0.366201, -0.374527, -0.0024, 0.469398, -0.432716, -0.338737, 0.196283, -0.582193, 0.192233, -0.566363, -0.240353, -0.333897, 0.060098, 0.117974, 0.084945, 0.076672, 0.076741, 0.070486, 0.09106, 0.110915, 0.110513, 0.112539, 0.113254, 0.109581, 0.114029, 0.116824, 0.111751, 0.117827, 0.123521, 0.132016, 0.046218, 0.39404, 0.045309, 0.380457, 0.095545, 0.10605, 0.141979, 0.150137]"
COc1cc(OC)cc(C2(O)CCN(Cc3cncs3)CC2)c1,"[-0.130655, -0.210938, 0.298028, -0.395511, 0.297183, -0.209503, -0.125655, -0.313872, 0.05934, 0.324247, -0.578068, -0.215285, -0.012391, -0.203472, -0.056839, -0.006915, -0.044184, -0.323497, 0.001978, 0.03243, -0.022196, -0.248611, -0.307538, 0.097288, 0.097547, 0.109093, 0.124195, 0.107142, 0.096605, 0.096371, 0.126115, 0.372199, 0.0977, 0.101525, 0.053373, 0.05752, 0.074258, 0.093197, 0.119946, 0.136366, 0.064508, 0.068964, 0.103049, 0.083016, 0.111947]"
O=C(OCC)c1c(=O)c2c3n(cnc3cc(C)c2)c1,"[-0.516098, 0.601302, -0.305711, 0.124992, -0.363721, -0.244157, 0.417915, -0.469748, -0.07678, 0.044245, -0.007657, 0.152566, -0.397745, 0.152006, -0.189255, 0.16087, -0.375141, -0.141215, 0.061796, 0.062389, 0.069736, 0.113164, 0.114521, 0.117448, 0.131454, 0.136359, 0.124857, 0.124317, 0.119113, 0.12308, 0.135099]"
Cc1nn(C)c2oc(N)c(C(=O)c3ccccc3F)c12,"[-0.372556, 0.216202, -0.416995, 0.131434, -0.23178, 0.19686, -0.224674, 0.476323, -0.636215, -0.291179, 0.439927, -0.519247, -0.12362, -0.087556, -0.117885, -0.061628, -0.227058, 0.275872, -0.154696, -0.197973, 0.113204, 0.117014, 0.12751, 0.137013, 0.116105, 0.117271, 0.356901, 0.364494, 0.117442, 0.108343, 0.110309, 0.140835]"
Cc1ncncc1C1C(N)CCCN1Cc1ccccc1,"[-0.408129, 0.306766, -0.425556, 0.253397, -0.387759, 0.113812, -0.096668, 0.022776, 0.166646, -0.708522, -0.172504, -0.147379, -0.030659, -0.216582, -0.074722, 0.085778, -0.134428, -0.09451, -0.113649, -0.09702, -0.156617, 0.136178, 0.127684, 0.133416, 0.078336, 0.091476, 0.0451, 0.049988, 0.278768, 0.280597, 0.079479, 0.081804, 0.073563, 0.081615, 0.058209, 0.074165, 0.057395, 0.081522, 0.098447, 0.101127, 0.101968, 0.101991, 0.102705]"
CCC(C)Oc1ccccc1-c1noc(CN)c1C(=O)O,"[-0.325395, -0.160725, 0.263728, -0.413774, -0.299701, 0.247727, -0.212078, -0.06943, -0.117496, -0.101875, -0.056517, 0.201403, -0.261821, -0.053415, 0.258789, -0.00597, -0.66894, -0.303867, 0.693909, -0.549273, -0.553283, 0.099294, 0.100707, 0.10395, 0.073917, 0.084029, 0.039345, 0.115993, 0.113243, 0.124188, 0.128934, 0.105836, 0.104085, 0.111383, 0.075017, 0.107026, 0.288855, 0.2943, 0.417902]"
O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2N1,"[-0.544255, 0.643656, -0.527267, 0.139757, -0.418962, 0.240137, 0.026207, -0.12294, -0.09342, -0.092494, -0.093875, -0.116896, -0.064623, -0.16404, 0.141898, -0.138057, -0.130172, -0.153547, 0.212284, -0.457943, 0.432105, 0.084852, 0.109201, 0.106806, 0.103664, 0.108655, 0.111186, 0.125103, 0.129422, 0.128062, 0.275493]"
Brc1ccc(C2=CC(COC)OC2=O)cc1,"[-0.134952, 0.118167, -0.134211, -0.109859, 0.078833, -0.089309, -0.147725, 0.154817, 0.00018, -0.257265, -0.138254, -0.320493, 0.565843, -0.504745, -0.111853, -0.138471, 0.128435, 0.123938, 0.147834, 0.09084, 0.076949, 0.08363, 0.083423, 0.101782, 0.08885, 0.116913, 0.126702]"
COc1cc(C)c2nc3[nH]nc(C)c3c(Cl)c2c1,"[-0.138684, -0.207188, 0.272068, -0.272747, 0.123606, -0.365718, 0.160992, -0.430683, 0.315218, -0.207543, -0.288413, 0.233304, -0.391002, -0.182976, 0.12721, -0.063275, -0.02269, -0.285764, 0.097895, 0.111752, 0.098133, 0.125002, 0.11966, 0.12121, 0.120513, 0.320763, 0.126751, 0.126139, 0.134712, 0.121758]"
COC(=O)c1cscc1OS(=O)(=O)c1ccc(Cl)cc1,"[-0.128072, -0.255759, 0.596209, -0.510541, -0.168455, -0.170382, 0.175641, -0.328588, 0.278763, -0.356775, 1.203154, -0.554848, -0.555163, -0.124831, -0.049415, -0.153132, 0.183672, -0.117255, -0.149924, -0.033597, 0.101664, 0.111543, 0.103241, 0.162824, 0.187132, 0.133544, 0.144823, 0.145544, 0.128985]"
CCN(C)C(=O)Oc1cccc(C(C)N(C)C)c1,"[-0.358708, 0.03132, -0.206975, -0.213051, 0.661196, -0.575811, -0.303384, 0.279298, -0.217121, -0.073055, -0.157653, 0.069526, 0.11452, -0.383611, -0.163675, -0.226382, -0.224448, -0.262019, 0.117392, 0.112743, 0.108091, 0.077214, 0.071213, 0.097768, 0.110866, 0.111966, 0.136348, 0.106211, 0.104255, 0.052417, 0.108584, 0.117061, 0.111355, 0.098921, 0.073163, 0.093899, 0.099489, 0.098655, 0.072278, 0.130141]"
CCOc1ccc(N2C(=O)CC(C(=O)OC)=C2N)cc1,"[-0.36249, 0.118116, -0.2501, 0.259102, -0.231147, -0.127936, 0.154298, -0.241688, 0.566326, -0.513842, -0.266064, -0.346501, 0.562834, -0.589683, -0.256385, -0.124676, 0.404914, -0.633234, -0.156765, -0.19902, 0.115759, 0.114439, 0.115278, 0.05791, 0.059106, 0.12331, 0.127499, 0.136828, 0.136984, 0.096442, 0.104356, 0.096081, 0.343757, 0.348329, 0.125828, 0.132034]"
CC(C)CN(C(C)C)S(=O)(=O)C1CCCNC1,"[-0.369493, 0.112213, -0.36507, -0.054075, -0.327581, 0.226005, -0.390995, -0.391116, 1.108058, -0.579018, -0.585, -0.166732, -0.138615, -0.154708, 0.011509, -0.42606, -0.003335, 0.101035, 0.104194, 0.101766, 0.043791, 0.107276, 0.102548, 0.106511, 0.082655, 0.072137, 0.05521, 0.107557, 0.106866, 0.112902, 0.117728, 0.125433, 0.109357, 0.093081, 0.08221, 0.092426, 0.081699, 0.075697, 0.054373, 0.063256, 0.23975, 0.073006, 0.081548]"
CCCCNC(=S)N=Nc1c(O)[nH]c2ccccc12,"[-0.324753, -0.071779, -0.15704, 0.018559, -0.309101, 0.388496, -0.603738, -0.198798, -0.098825, -0.088275, 0.428503, -0.453255, -0.395568, 0.176592, -0.1942, -0.105322, -0.116944, -0.117589, -0.033912, 0.098219, 0.099169, 0.095646, 0.061845, 0.064802, 0.079988, 0.080098, 0.078297, 0.071687, 0.310721, 0.427979, 0.351222, 0.123807, 0.105288, 0.105643, 0.102541]"
O=C1NC2(C(=O)Nc3ccc(F)cc3)CCC(=O)N2c2ccccc21,"[-0.553608, 0.552359, -0.4784, 0.244558, 0.451552, -0.504343, -0.389573, 0.222879, -0.153193, -0.21656, 0.288523, -0.168093, -0.22055, -0.162009, -0.19537, -0.260048, 0.558632, -0.512346, -0.260689, 0.183976, -0.186877, -0.052957, -0.115646, -0.066493, -0.140082, 0.328065, 0.277267, 0.134643, 0.145227, 0.144827, 0.126419, 0.114515, 0.111616, 0.132704, 0.136105, 0.134175, 0.113953, 0.114544, 0.120297]"
NC(CC(Cc1ccc2ccccc2c1)C(=O)O)C(=O)O,"[-0.693589, 0.081034, -0.187316, -0.095954, -0.191155, 0.118861, -0.152842, -0.132166, 0.060227, -0.14711, -0.103732, -0.09449, -0.150289, 0.076001, -0.204364, 0.670567, -0.541428, -0.553208, 0.630919, -0.554846, -0.538754, 0.278906, 0.293435, 0.062769, 0.093854, 0.092687, 0.099083, 0.087377, 0.097125, 0.111987, 0.106412, 0.109683, 0.105506, 0.10263, 0.110253, 0.113977, 0.419449, 0.418501]"
CCN(CC(=O)O)C(=O)N1CC(C(N)=O)CCC1C,"[-0.354073, 0.024549, -0.26153, -0.167112, 0.684675, -0.539302, -0.566567, 0.580749, -0.597288, -0.219489, -0.034045, -0.125223, 0.614186, -0.708931, -0.576479, -0.13666, -0.181138, 0.174196, -0.398464, 0.104942, 0.110658, 0.109439, 0.065104, 0.074861, 0.113714, 0.121184, 0.42059, 0.080674, 0.091085, 0.087366, 0.344812, 0.3488, 0.076547, 0.082215, 0.092664, 0.076364, 0.045936, 0.110919, 0.112079, 0.117994]"
CC(C)(C)n1ncc2c1NC(=O)CC2C1CCCCC1,"[-0.414378, 0.345678, -0.402557, -0.414254, 0.002313, -0.317827, -0.072179, -0.155357, 0.207694, -0.426049, 0.60679, -0.574778, -0.303159, 0.021159, 0.005, -0.158185, -0.120049, -0.126715, -0.122392, -0.159332, 0.129767, 0.129838, 0.114462, 0.125201, 0.120763, 0.120327, 0.12781, 0.114097, 0.127711, 0.119842, 0.308822, 0.126665, 0.121848, 0.061708, 0.05279, 0.069341, 0.074249, 0.066221, 0.06337, 0.062725, 0.066981, 0.06634, 0.064883, 0.071058, 0.071756]"
Cn1c2c(c(=O)n3ncc(C(=O)Nc4ccccc4)c13)CNCC2,"[-0.218771, -0.043918, 0.19528, -0.233775, 0.468239, -0.503464, -0.000668, -0.281907, 0.005512, -0.273843, 0.558536, -0.52739, -0.419691, 0.249368, -0.209405, -0.081909, -0.131468, -0.082076, -0.19783, 0.213618, 0.012269, -0.439483, 0.029962, -0.229233, 0.123055, 0.122341, 0.129755, 0.134169, 0.297241, 0.119904, 0.105885, 0.104566, 0.106729, 0.125876, 0.073417, 0.089281, 0.249402, 0.068968, 0.071689, 0.109252, 0.110517]"
F[C@]1(CO)O[C@@H](n2c(=O)nc(N)cc2)[C@H](O)[C@H]1F,"[-0.230497, 0.391752, -0.016268, -0.522542, -0.359002, 0.23687, -0.199968, 0.640645, -0.582214, -0.609297, 0.530308, -0.645973, -0.378831, 0.124886, 0.113042, -0.565885, 0.07698, -0.174788, 0.098608, 0.087644, 0.382587, 0.068507, 0.355699, 0.349055, 0.151805, 0.119957, 0.077768, 0.382693, 0.09646]"
CCN(CCC#N)Cn1nc(Cl)c2ccccc12,"[-0.354778, 0.01985, -0.21982, -0.024497, -0.186641, 0.339669, -0.485078, 0.042711, 0.077538, -0.330794, 0.170015, -0.079084, -0.079455, -0.092933, -0.121124, -0.07592, -0.182544, 0.103801, 0.113945, 0.113749, 0.107891, 0.070342, 0.047916, 0.062248, 0.075721, 0.13924, 0.13112, 0.093272, 0.074237, 0.111652, 0.109107, 0.110012, 0.118628]"
Cc1cc(Cl)ccc1NC(=O)OC1=NCCN1,"[-0.368667, 0.088888, -0.217505, 0.147273, -0.146212, -0.154396, -0.16612, 0.17601, -0.441307, 0.741625, -0.53466, -0.368452, 0.562168, -0.552942, 0.020788, 0.010836, -0.475214, 0.133257, 0.121918, 0.123044, 0.127888, 0.130356, 0.136045, 0.320148, 0.074127, 0.074251, 0.063861, 0.067175, 0.305814]"
S(=O)(=O)(N)c1ccc(N2C(=S)S/C(=C/OCC)C2=O)cc1,"[1.234509, -0.593306, -0.592945, -0.817406, -0.115419, -0.063478, -0.143611, 0.207825, -0.176637, 0.191175, -0.366834, 0.021811, -0.217154, 0.145795, -0.159854, 0.099427, -0.377277, 0.516811, -0.475095, -0.142876, -0.06233, 0.355888, 0.362902, 0.128581, 0.143671, 0.111377, 0.069504, 0.08013, 0.113633, 0.12904, 0.125264, 0.138019, 0.128857]"
COc1cc2nc(C(C)(C)N)n(N)c2cc1OC,"[-0.130524, -0.18978, 0.133065, -0.291032, 0.150542, -0.50026, 0.198064, 0.337939, -0.401072, -0.399921, -0.717517, 0.077755, -0.518597, 0.034909, -0.302888, 0.161339, -0.200762, -0.127117, 0.107353, 0.096386, 0.095393, 0.135089, 0.109689, 0.117858, 0.118725, 0.117696, 0.118785, 0.108404, 0.286978, 0.287753, 0.292158, 0.285174, 0.133538, 0.094814, 0.087883, 0.092179]"
CNS(=O)(=O)c1c2c(c(OC)c3c1OCO3)CN(C)CC2,"[-0.149729, -0.519373, 1.190841, -0.576243, -0.58424, -0.295967, 0.095916, -0.089061, 0.140914, -0.169246, -0.133268, 0.016398, 0.180519, -0.225617, 0.230519, -0.241694, -0.042039, -0.172837, -0.226376, -0.02477, -0.192148, 0.105164, 0.097049, 0.082938, 0.31226, 0.104679, 0.108493, 0.10455, 0.073453, 0.078426, 0.078093, 0.052948, 0.098051, 0.07407, 0.099823, 0.04406, 0.075407, 0.102412, 0.095627]"
O=C1N=C2N(C(C)c3c(ccc(-c4c(C)nc(C)cc4)c3)N2)C1,"[-0.53281, 0.586316, -0.643346, 0.503482, -0.212982, 0.151968, -0.395246, -0.040177, 0.189371, -0.185669, -0.123285, 0.068347, -0.052333, 0.279179, -0.405526, -0.440191, 0.319812, -0.407817, -0.21909, -0.081461, -0.171314, -0.375042, -0.178434, 0.067222, 0.126511, 0.117744, 0.126073, 0.125405, 0.112339, 0.127972, 0.127021, 0.12495, 0.126885, 0.127935, 0.124772, 0.12442, 0.110678, 0.118198, 0.335167, 0.120636, 0.122319]"
CC(C)N1CCCCC(C(=O)O)C1c1ccco1,"[-0.385317, 0.206038, -0.396553, -0.25184, -0.013911, -0.148328, -0.117655, -0.146852, -0.145209, 0.664139, -0.557344, -0.550319, 0.025356, 0.163214, -0.248663, -0.202813, 0.005595, -0.134011, 0.108932, 0.105626, 0.106619, 0.04143, 0.108971, 0.112132, 0.097862, 0.065948, 0.056445, 0.0652, 0.066642, 0.062888, 0.06633, 0.074949, 0.081648, 0.108738, 0.41858, 0.071383, 0.149829, 0.144491, 0.119831]"
CC(C)c1cc2snc(CCC(=O)O)c2s1,"[-0.358803, 0.093989, -0.35561, 0.043393, -0.210444, -0.00022, 0.143853, -0.411726, 0.248231, -0.157093, -0.292705, 0.695971, -0.534024, -0.55724, -0.13376, 0.031789, 0.112989, 0.110031, 0.108621, 0.065899, 0.107006, 0.1101, 0.110655, 0.142896, 0.112036, 0.102988, 0.129616, 0.129138, 0.412424]"
S(=O)(=O)(N1C(=O)NC(c2ccccc2)(CCC)C1=O)C,"[1.291684, -0.56346, -0.559299, -0.442892, 0.675963, -0.566727, -0.494045, 0.129135, 0.033071, -0.136708, -0.091423, -0.102286, -0.086474, -0.130213, -0.195992, -0.064188, -0.324298, 0.509524, -0.453537, -0.538775, 0.337408, 0.10362, 0.106476, 0.105725, 0.107833, 0.112727, 0.097198, 0.097876, 0.066989, 0.066942, 0.105072, 0.101911, 0.101587, 0.196149, 0.197133, 0.206296]"
CC(C)(CC(N)=O)NC(=O)C1OCCc2ccccc21,"[-0.431136, 0.3858, -0.431202, -0.357469, 0.659078, -0.725628, -0.58463, -0.475708, 0.520472, -0.561249, 0.048743, -0.294477, 0.083294, -0.223329, 0.086794, -0.15208, -0.09698, -0.107839, -0.132266, -0.007255, 0.130149, 0.11785, 0.123944, 0.125449, 0.120529, 0.127286, 0.11876, 0.133848, 0.358091, 0.346062, 0.301871, 0.061234, 0.044394, 0.063036, 0.106344, 0.100723, 0.108876, 0.101327, 0.105106, 0.102189]"
CC(C(=O)NCc1nc2ccccc2s1)C(F)(F)F,"[-0.326914, -0.257552, 0.560257, -0.543329, -0.409252, -0.019554, 0.192341, -0.386103, 0.180413, -0.152435, -0.093131, -0.093516, -0.127839, -0.012705, -0.017024, 0.781957, -0.247747, -0.258343, -0.260544, 0.125377, 0.125016, 0.127475, 0.138156, 0.292619, 0.104029, 0.109442, 0.128127, 0.107153, 0.111916, 0.121711]"
c1coc(CN2CCC3(CC2)CC(c2cncnc2)c2ccccc23)c1,"[-0.206542, 0.013648, -0.16404, 0.194588, -0.120879, -0.202631, -0.027224, -0.195375, 0.118462, -0.197027, -0.026317, -0.20495, -0.029979, 0.000916, 0.096848, -0.370428, 0.240209, -0.371619, 0.080338, 0.021974, -0.141574, -0.108277, -0.105276, -0.141596, 0.013816, -0.255252, 0.139799, 0.113539, 0.096291, 0.090662, 0.037691, 0.072494, 0.085965, 0.079196, 0.080525, 0.08268, 0.047285, 0.073422, 0.08941, 0.081835, 0.077887, 0.090968, 0.081375, 0.095033, 0.106916, 0.104104, 0.10396, 0.106907, 0.150246]"
O=c1[nH]cc(C(F)(C(F)(F)F)C(F)(F)F)c(=O)[nH]1,"[-0.589255, 0.695118, -0.360081, 0.145853, -0.25955, -0.01366, -0.116319, 0.70233, -0.217797, -0.222849, -0.218302, 0.694224, -0.223371, -0.231659, -0.201548, 0.564252, -0.52011, -0.468755, 0.357409, 0.126835, 0.357237]"
CN1CN(C)C(c2ccncc2)=C1c1ccncc1,"[-0.223426, -0.162952, 0.076284, -0.159095, -0.22591, 0.015919, 0.10362, -0.177834, 0.102433, -0.351573, 0.094943, -0.184997, -0.00313, 0.104971, -0.183768, 0.096695, -0.363269, 0.098386, -0.188036, 0.079646, 0.103948, 0.107258, 0.073226, 0.051543, 0.108105, 0.080641, 0.107735, 0.124207, 0.085242, 0.087644, 0.120454, 0.118427, 0.083082, 0.087617, 0.111962]"
OCC1OC(O)(COC2(CO)OC(CO)C(O)C2O)C(O)C1O,"[-0.551607, 0.055562, 0.101176, -0.362598, 0.430277, -0.622232, -0.057418, -0.316764, 0.332787, 0.007946, -0.521818, -0.345491, 0.099043, 0.056883, -0.539763, 0.156485, -0.524722, 0.054251, -0.533115, 0.100972, -0.545897, 0.148344, -0.572759, 0.38124, 0.074119, 0.059106, 0.046466, 0.354014, 0.0801, 0.077705, 0.075022, 0.069223, 0.369453, 0.067699, 0.084175, 0.052933, 0.364964, 0.060861, 0.391346, 0.078715, 0.381589, 0.078257, 0.383824, 0.048308, 0.371336]"
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC(=S)N3CCCC3)C[C@H]12,"[-0.394231, 0.292106, -0.553819, -0.240563, 0.511662, -0.4456, -0.280857, -0.019099, 0.629785, -0.517812, -0.509819, 0.044158, -0.060583, 0.204689, -0.520239, -0.029562, -0.009924, -0.140886, -0.132711, -0.022968, -0.207504, 0.125645, 0.120545, 0.123823, 0.125869, 0.034324, 0.368547, 0.138082, 0.387131, 0.085085, 0.078299, 0.08469, 0.089925, 0.088837, 0.08047, 0.085555, 0.083969, 0.117086, 0.107781, 0.078116]"
Cc1nc(-c2nc3c(s2)C(O)CNC3)c(C)[nH]1,"[-0.423988, 0.400068, -0.472844, 0.006564, 0.168431, -0.387217, 0.157151, -0.155268, -0.022287, 0.222409, -0.575515, -0.040023, -0.43179, -0.035658, 0.196781, -0.385841, -0.36258, 0.134688, 0.150747, 0.135085, 0.028822, 0.378356, 0.079723, 0.084738, 0.246626, 0.094003, 0.084176, 0.133691, 0.128576, 0.128808, 0.333567]"
CC(=O)C(O)C1OC(n2cnc3c(N)ncnc23)C2(O)C(C)(C)C12O,"[-0.473204, 0.492148, -0.444517, 0.066527, -0.508485, 0.052666, -0.320368, 0.232468, -0.13911, 0.148236, -0.403198, -0.056989, 0.441688, -0.626451, -0.517602, 0.273967, -0.477957, 0.285069, 0.113475, -0.490404, 0.085316, -0.371157, -0.361339, 0.138368, -0.528742, 0.141422, 0.157992, 0.157472, 0.081145, 0.386259, 0.06589, 0.072294, 0.113482, 0.344253, 0.34576, 0.076507, 0.382999, 0.115768, 0.114565, 0.111081, 0.116609, 0.111325, 0.127074, 0.367697]"
COCc1cccc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)c1,"[-0.13078, -0.256833, 0.011156, 0.066367, -0.104893, -0.080165, -0.085131, -0.098543, 1.163446, -0.589686, -0.591071, -0.587559, 0.208643, -0.254885, 0.350694, -0.41257, -0.414096, -0.521012, 0.347158, -0.407891, -0.404968, -0.276912, -0.131292, 0.074133, 0.101877, 0.082051, 0.064642, 0.081106, 0.119156, 0.115225, 0.12312, 0.310155, 0.043579, 0.091609, 0.093409, 0.10641, 0.110286, 0.111579, 0.110096, 0.11221, 0.116111, 0.245775, 0.113419, 0.109116, 0.110102, 0.110629, 0.119722, 0.113903, 0.088448, 0.100419, 0.122538]"
Cc1nn(C)c2ncc(C(=O)Nc3ccc(Cl)cc3)c(Cl)c12,"[-0.388774, 0.23701, -0.345175, 0.131593, -0.237425, 0.244106, -0.382162, 0.122451, -0.197063, 0.547696, -0.509959, -0.424588, 0.246034, -0.180854, -0.141957, 0.138349, -0.150089, -0.142634, -0.169945, 0.157961, -0.056591, -0.190727, 0.126813, 0.137792, 0.128466, 0.119769, 0.128786, 0.128009, 0.101889, 0.300903, 0.125566, 0.128697, 0.130337, 0.135713]"
CC(=O)Nc1sc2c(c1-c1cc3ccccc3s1)CCNC2,"[-0.484145, 0.631815, -0.534371, -0.404535, 0.130398, 0.006654, -0.069372, 0.019721, -0.127499, 0.052987, -0.213974, 0.061787, -0.136357, -0.10878, -0.100894, -0.138456, 0.012195, -0.026379, -0.167741, 0.017137, -0.435476, 0.007795, 0.155187, 0.151813, 0.153054, 0.301385, 0.140348, 0.112857, 0.105308, 0.107474, 0.119343, 0.086564, 0.084839, 0.067961, 0.038225, 0.256196, 0.07533, 0.051609]"
Cc1nc2ccc(C(=O)O)cc2c2c1CC(C)S2,"[-0.399698, 0.301918, -0.44819, 0.218527, -0.144836, -0.109932, -0.084244, 0.643135, -0.531886, -0.5412, -0.105562, -0.01345, 0.017826, -0.047577, -0.175779, 0.107499, -0.372815, -0.100868, 0.132604, 0.129673, 0.130033, 0.124134, 0.114005, 0.412193, 0.118052, 0.100986, 0.099504, 0.074736, 0.117179, 0.117232, 0.116801]"
CCc1ncsc1C(=O)OCC1(C#N)CCOCC1,"[-0.311801, -0.131974, 0.261947, -0.339048, 0.02681, 0.112243, -0.25721, 0.599104, -0.517358, -0.28267, 0.010057, 0.108118, 0.280982, -0.456713, -0.220269, 0.06934, -0.296102, 0.064652, -0.220186, 0.100898, 0.103982, 0.101511, 0.098322, 0.099552, 0.145774, 0.09371, 0.095425, 0.102881, 0.102344, 0.078318, 0.047697, 0.071797, 0.052268, 0.100326, 0.105273]"
Clc1ccc(NC(=O)/C([N+]([O-])=O)=C2/NCCC2)cc1,"[-0.154835, 0.136015, -0.150765, -0.17711, 0.246057, -0.424427, 0.521345, -0.525589, -0.280023, 0.602676, -0.430276, -0.454238, 0.314261, -0.280304, 0.021791, -0.139764, -0.197218, -0.179277, -0.150355, 0.129473, 0.131962, 0.293261, 0.312633, 0.075264, 0.075742, 0.088778, 0.087745, 0.124991, 0.124738, 0.130419, 0.12703]"
Nc1cccc(I)c1Br,"[-0.648426, 0.27968, -0.218005, -0.057552, -0.171437, 0.037141, -0.085341, -0.054561, -0.085448, 0.312886, 0.331446, 0.126797, 0.112352, 0.120467]"
O=C(O)c1ccc2c(c1)N=CN(C1CCCCC1)C2,"[-0.571868, 0.64735, -0.540374, -0.072738, -0.10727, -0.142836, 0.019572, 0.196152, -0.159585, -0.511343, 0.209951, -0.126645, 0.11437, -0.185036, -0.117922, -0.128484, -0.117526, -0.188838, -0.033453, 0.420461, 0.114717, 0.115031, 0.124127, 0.084802, 0.060597, 0.080661, 0.082887, 0.069016, 0.070445, 0.067803, 0.070264, 0.067671, 0.071075, 0.083322, 0.08258, 0.076378, 0.074688]"
O=S(=O)(CCn1nnc(-c2ccccc2)n1)N1CCOCC1,"[-0.570913, 1.155619, -0.574544, -0.333881, -0.041811, 0.257843, -0.13601, -0.278638, 0.255602, 0.021856, -0.114002, -0.094948, -0.085288, -0.088823, -0.10983, -0.337007, -0.318857, -0.059229, 0.037687, -0.292915, 0.037992, -0.054104, 0.15868, 0.160193, 0.119705, 0.107058, 0.110289, 0.111018, 0.104698, 0.107207, 0.112742, 0.096323, 0.078431, 0.08647, 0.05611, 0.05596, 0.085769, 0.079206, 0.094343]"
CCc1nsc(NC2C3CCOC3C2(C)C)n1,"[-0.310837, -0.153777, 0.422809, -0.474865, 0.084198, 0.32924, -0.36979, 0.067444, -0.122892, -0.202481, 0.069042, -0.331068, 0.118128, 0.151684, -0.389976, -0.380675, -0.532401, 0.106031, 0.105342, 0.107389, 0.098727, 0.099754, 0.301033, 0.069983, 0.088212, 0.086127, 0.091373, 0.058503, 0.066295, 0.045365, 0.115993, 0.115424, 0.108671, 0.113515, 0.131559, 0.116921]"
CC(N)Cn1ncc2ccc(O)c(I)c12,"[-0.380815, 0.242389, -0.706616, -0.121531, 0.114093, -0.274235, -0.067463, -0.042728, -0.086427, -0.218906, 0.308854, -0.471076, -0.190637, -0.040623, 0.085174, 0.112717, 0.10992, 0.11031, 0.043514, 0.284265, 0.281314, 0.077306, 0.072044, 0.12911, 0.120418, 0.133843, 0.375788]"
Cc1noc(CNC2(CNC(=O)OC(C)(C)C)CCCCC2C)n1,"[-0.408563, 0.407002, -0.309183, -0.104112, 0.393012, -0.087224, -0.429785, 0.193881, -0.052344, -0.466959, 0.726052, -0.631773, -0.353524, 0.454752, -0.437984, -0.437502, -0.424502, -0.214403, -0.111807, -0.116601, -0.153469, 0.012557, -0.354482, -0.501804, 0.147455, 0.150547, 0.148647, 0.116526, 0.110729, 0.245149, 0.064907, 0.082035, 0.300834, 0.126978, 0.123067, 0.121117, 0.12367, 0.127735, 0.119327, 0.119715, 0.120876, 0.120141, 0.076902, 0.089593, 0.058119, 0.070718, 0.062489, 0.06479, 0.064892, 0.073104, 0.056577, 0.112995, 0.104444, 0.104683]"
COc1ccc(NC(=O)c2c(C(F)(F)F)nn(C)c2Cl)cc1,"[-0.128942, -0.219378, 0.24644, -0.228656, -0.171066, 0.215431, -0.410296, 0.547823, -0.506886, -0.216308, -0.030683, 0.767217, -0.248474, -0.243162, -0.244729, -0.277154, 0.186481, -0.248234, 0.121675, -0.023047, -0.1629, -0.199637, 0.094156, 0.093733, 0.107948, 0.119956, 0.117465, 0.275287, 0.126102, 0.150484, 0.127219, 0.131989, 0.130149]"
[O-][n+]1nc2n(ncc2C(=O)OCC)c2c1cncc2,"[-0.393742, 0.473606, -0.305385, 0.25129, 0.072602, -0.270083, 0.048271, -0.241354, 0.60045, -0.529991, -0.296685, 0.123648, -0.365296, 0.177104, -0.045052, 0.091733, -0.317366, 0.132082, -0.195954, 0.138547, 0.063741, 0.066641, 0.114487, 0.114542, 0.11813, 0.119481, 0.106197, 0.148355]"
O=S1(=O)N=CN(c2cccc(C(F)(F)F)c2)c2ncccc21,"[-0.564991, 1.174533, -0.565338, -0.49975, 0.27145, -0.141837, 0.166334, -0.129859, -0.064806, -0.087081, -0.10775, 0.76064, -0.255387, -0.245398, -0.254838, -0.167565, 0.32996, -0.360452, 0.131061, -0.154507, -0.000532, -0.23385, 0.116764, 0.130414, 0.12148, 0.124901, 0.139966, 0.102403, 0.13322, 0.130817]"
O=C(OC1C2C(C)=CC(=O)CC2(COC(=O)C)CCC1C(C)C)C,"[-0.545073, 0.681602, -0.308602, 0.160649, -0.144834, 0.227873, -0.396356, -0.335946, 0.505183, -0.5085, -0.321762, 0.115904, 0.001845, -0.286953, 0.686115, -0.559882, -0.499101, -0.182301, -0.148748, -0.076781, 0.106346, -0.363243, -0.367435, -0.499812, 0.049192, 0.087076, 0.126164, 0.134426, 0.124209, 0.134213, 0.118861, 0.121744, 0.081841, 0.074836, 0.157815, 0.163812, 0.151821, 0.086265, 0.087249, 0.084453, 0.071398, 0.06285, 0.040031, 0.105146, 0.103922, 0.103829, 0.109648, 0.098487, 0.101632, 0.158562, 0.154401, 0.165927]"
O1[C@@H](n2c3ncnc(N)c3nc2)[C@H](O)[C@H](O)[C@H]1/C=C/C#N,"[-0.322523, 0.240203, -0.148276, 0.263519, -0.46129, 0.270532, -0.502955, 0.437984, -0.633546, -0.052781, -0.399584, 0.15132, 0.096488, -0.540038, 0.158865, -0.54305, 0.14296, -0.071216, -0.157721, 0.324089, -0.461524, 0.063459, 0.086469, 0.358286, 0.349813, 0.122125, 0.072465, 0.357106, 0.054117, 0.378906, 0.088103, 0.12489, 0.152805]"
O=C(O)C#CC1NCCc2cc(C(F)(F)F)c(O)cc21,"[-0.543148, 0.73966, -0.552583, -0.252829, 0.023414, 0.138093, -0.451699, 0.017915, -0.199695, 0.046686, -0.112942, -0.256738, 0.793434, -0.252506, -0.258385, -0.258097, 0.334596, -0.478414, -0.287177, 0.036173, 0.427825, 0.09662, 0.256441, 0.069643, 0.076434, 0.089829, 0.095581, 0.122428, 0.407334, 0.132105]"
N#Cc1c(C(=O)O)nn(-c2nccn2-c2ccccc2)c1N,"[-0.472633, 0.314594, -0.224967, 0.039319, 0.651223, -0.526671, -0.528975, -0.254493, 0.01337, 0.335523, -0.444566, -0.029839, -0.117169, -0.051841, 0.161197, -0.168791, -0.082805, -0.095709, -0.071589, -0.152826, 0.362349, -0.614859, 0.427218, 0.12677, 0.140633, 0.122621, 0.1092, 0.106123, 0.111864, 0.123669, 0.359791, 0.332269]"
CSc1cccc(NC2=Nc3ccc(N)cc3OC2C)c1,"[-0.351065, -0.070858, 0.082084, -0.173806, -0.062444, -0.206438, 0.234203, -0.403358, 0.331506, -0.479645, 0.075043, -0.134842, -0.263815, 0.314476, -0.682077, -0.351873, 0.201731, -0.258559, 0.166953, -0.400468, -0.243027, 0.13661, 0.134122, 0.157398, 0.113374, 0.109817, 0.113731, 0.300835, 0.114665, 0.114425, 0.326281, 0.327043, 0.142166, 0.067881, 0.130177, 0.129259, 0.124804, 0.133687]"
O=C(O)C(Nc1ccccc1Br)c1ccccc1F,"[-0.537454, 0.651633, -0.523559, 0.009437, -0.392522, 0.195932, -0.193467, -0.076839, -0.124782, -0.127877, 0.006882, -0.112708, -0.07035, -0.099423, -0.1181, -0.068204, -0.223864, 0.253281, -0.155938, 0.433767, 0.098102, 0.247673, 0.116546, 0.109008, 0.110951, 0.120953, 0.110975, 0.108615, 0.110987, 0.140345]"
CC(C)C1CC(CC(N)=O)(c2ccccc2)CCO1,"[-0.359565, 0.067614, -0.360481, 0.18076, -0.259826, 0.136671, -0.3326, 0.655702, -0.698543, -0.608905, 0.045076, -0.147854, -0.093139, -0.114273, -0.08833, -0.15158, -0.23737, 0.080725, -0.312986, 0.105787, 0.097715, 0.104044, 0.046359, 0.099423, 0.097918, 0.10681, 0.022389, 0.099385, 0.091126, 0.109295, 0.119922, 0.314014, 0.355934, 0.106719, 0.104456, 0.104498, 0.103905, 0.107958, 0.101481, 0.094934, 0.040135, 0.0647]"
C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(C(=O)O)ncn1-2,"[-0.341803, -0.017435, 0.115541, -0.084301, -0.166174, 0.154215, -0.039926, -0.123958, 0.186051, 0.178507, -0.169985, -0.03073, -0.147499, 0.106278, -0.361017, -0.333703, -0.047558, 0.109935, -0.0617, 0.649493, -0.554273, -0.552851, -0.372869, 0.110212, -0.045196, 0.249807, 0.124813, 0.135115, 0.12141, 0.127049, 0.115758, 0.120841, 0.087956, 0.096588, 0.106736, 0.429204, 0.12547]"
CCCc1c(C(=O)O)cc(C(C)=O)n1Cc1ccccc1,"[-0.327752, -0.062936, -0.206672, 0.172114, -0.237584, 0.661703, -0.538895, -0.5527, -0.201318, -0.02817, 0.491963, -0.466975, -0.489406, -0.016518, -0.07185, 0.068946, -0.144496, -0.087354, -0.103429, -0.089335, -0.151784, 0.10746, 0.101807, 0.101706, 0.074512, 0.063011, 0.091028, 0.113754, 0.41554, 0.138862, 0.152449, 0.150206, 0.128603, 0.101765, 0.101801, 0.106247, 0.109019, 0.105188, 0.107064, 0.11243]"
CCc1nn(C)c(NC(=O)NCC2OCCc3ccccc32)c1C,"[-0.320161, -0.118047, 0.132404, -0.408054, 0.135624, -0.238586, 0.172751, -0.478164, 0.680067, -0.586057, -0.471609, -0.027502, 0.142903, -0.308956, 0.067634, -0.214489, 0.075495, -0.155874, -0.102768, -0.101776, -0.135621, -0.024071, -0.116238, -0.32175, 0.099076, 0.099353, 0.104448, 0.087691, 0.079896, 0.11691, 0.120546, 0.119319, 0.318636, 0.294488, 0.085619, 0.076388, 0.043984, 0.050327, 0.070102, 0.099494, 0.096142, 0.108673, 0.104495, 0.102923, 0.108465, 0.119257, 0.107028, 0.109584]"
O=C(NCc1ccccc1)C1C=C(O)N=C(N2CCOCC2)N1,"[-0.563297, 0.498061, -0.400181, -0.007986, 0.067525, -0.157441, -0.089974, -0.109, -0.092338, -0.139635, 0.11995, -0.502076, 0.472897, -0.507627, -0.604184, 0.493128, -0.167264, -0.063729, 0.041523, -0.302481, 0.047422, -0.065498, -0.441994, 0.290658, 0.095489, 0.072964, 0.105648, 0.10001, 0.104551, 0.105504, 0.110418, 0.069962, 0.131455, 0.399142, 0.080658, 0.08075, 0.053729, 0.084375, 0.066996, 0.058802, 0.07507, 0.104569, 0.283447]"
CN(C)CCCNc1c2nc3ccccc3c-2n(C)c2ccccc12,"[-0.223898, -0.150912, -0.226634, -0.03321, -0.193611, 0.019633, -0.275359, 0.190914, 0.019616, -0.549177, 0.217188, -0.191621, -0.097574, -0.152904, -0.126062, -0.102027, 0.044316, -0.002261, -0.215889, 0.153458, -0.199349, -0.066102, -0.133147, -0.100304, -0.082943, 0.098442, 0.098185, 0.075422, 0.072527, 0.099824, 0.098478, 0.065512, 0.059928, 0.089943, 0.08036, 0.07664, 0.078779, 0.291321, 0.114699, 0.095471, 0.095435, 0.089071, 0.120347, 0.129717, 0.115468, 0.117118, 0.109833, 0.110698, 0.094641]"
O=C(OCCO)c1oc2ccccc2c1OCCO,"[-0.534054, 0.54722, -0.288263, 0.046808, 0.082167, -0.552908, -0.072332, -0.175789, 0.234199, -0.193879, -0.071013, -0.120506, -0.102034, -0.109058, 0.16417, -0.194084, 0.042842, 0.085174, -0.563846, 0.077532, 0.084189, 0.056365, 0.048181, 0.376286, 0.140135, 0.109488, 0.111735, 0.110092, 0.077319, 0.078601, 0.058123, 0.059706, 0.387437]"
CN(c1ccc(O)cc1)c1cccc2cccnc12,"[-0.215594, -0.140325, 0.149076, -0.153496, -0.249844, 0.312043, -0.517738, -0.21054, -0.157894, 0.120244, -0.184838, -0.083642, -0.176684, 0.039514, -0.086201, -0.156589, 0.092695, -0.319618, 0.113431, 0.084044, 0.108081, 0.092527, 0.121045, 0.12616, 0.405584, 0.130005, 0.115418, 0.117116, 0.109054, 0.106731, 0.113321, 0.116169, 0.080745]"
O=c1oc(C[C@@H](OC(=O)C)CCC)c(CO)c(OC)c1,"[-0.548656, 0.612256, -0.235222, 0.319612, -0.299127, 0.221199, -0.327231, 0.687388, -0.55655, -0.500971, -0.193654, -0.077288, -0.324163, -0.249123, 0.124511, -0.538094, 0.321004, -0.175551, -0.128667, -0.481548, 0.126067, 0.118808, 0.050608, 0.159695, 0.150411, 0.16076, 0.089459, 0.080985, 0.063127, 0.065917, 0.099636, 0.095479, 0.098166, 0.07079, 0.058426, 0.370122, 0.114951, 0.106907, 0.107545, 0.162019]"
Cc1nc2ccccc2nc1SCc1nnc(C2CC2)n1C1CC1,"[-0.403903, 0.269586, -0.363465, 0.160452, -0.156881, -0.082747, -0.080659, -0.161741, 0.163417, -0.342973, 0.107071, -0.050533, -0.216442, 0.251916, -0.329211, -0.317535, 0.256716, -0.084092, -0.205068, -0.219085, -0.122923, 0.101741, -0.239463, -0.242096, 0.139143, 0.136211, 0.130495, 0.121909, 0.108861, 0.111645, 0.124362, 0.154397, 0.132182, 0.103647, 0.117547, 0.118099, 0.11961, 0.113662, 0.07748, 0.129968, 0.114975, 0.128559, 0.125167]"
Nc1nc2c(ncn2OCC/C(=C/Cl)P(=O)(O)O)c(=O)[nH]1,"[-0.682052, 0.620553, -0.575363, 0.243865, -0.114805, -0.406788, 0.076127, 0.082401, -0.168823, 0.042717, -0.153123, -0.228397, 0.013377, -0.077902, 1.370473, -0.809647, -0.697905, -0.696266, 0.535925, -0.593908, -0.457564, 0.366775, 0.372925, 0.143871, 0.071356, 0.084974, 0.113639, 0.110545, 0.139747, 0.462893, 0.461866, 0.348513]"
S=C1N=C(O)/C(=C/NC(c2ccccc2)C)C(=O)N1C1CC1,"[-0.497665, 0.41189, -0.556988, 0.518458, -0.490679, -0.332166, 0.180098, -0.260055, 0.154329, 0.042699, -0.139188, -0.082989, -0.100585, -0.086165, -0.147755, -0.389312, 0.514058, -0.52596, -0.190284, 0.110452, -0.252115, -0.243057, 0.420539, 0.116345, 0.28235, 0.067604, 0.10765, 0.106534, 0.105356, 0.107009, 0.110049, 0.123405, 0.122549, 0.127002, 0.075809, 0.126465, 0.119643, 0.124302, 0.120368]"
O=c1[nH]c2c(n3c1ncc3)C1(c3c-2cccc3)CCCC1,"[-0.541298, 0.47972, -0.35894, 0.107173, -0.024082, 0.051533, 0.11062, -0.382193, -0.010279, -0.122362, 0.088605, 0.020763, -0.014069, -0.129847, -0.103552, -0.102514, -0.128761, -0.170392, -0.11381, -0.114534, -0.168198, 0.327442, 0.124373, 0.136936, 0.109419, 0.107901, 0.105881, 0.110662, 0.077053, 0.087776, 0.07076, 0.066719, 0.066471, 0.070938, 0.088466, 0.075619]"
Cc1c(C(C)(C)CN)c2cccc(Cl)c2n1C,"[-0.379064, 0.154251, -0.171496, 0.201572, -0.378618, -0.380547, 0.022087, -0.681807, -0.012692, -0.143929, -0.110073, -0.194265, 0.07532, -0.128676, 0.033059, -0.014455, -0.218208, 0.130383, 0.127825, 0.122342, 0.100396, 0.107939, 0.104785, 0.109104, 0.113001, 0.105165, 0.030079, 0.056232, 0.280368, 0.275504, 0.107112, 0.104517, 0.124492, 0.104263, 0.117099, 0.106932]"
O=c1[nH]c(Nc2cc(CC)c(C)cc2)nc(N)c1CC=C,"[-0.591029, 0.532927, -0.458353, 0.563616, -0.441221, 0.221123, -0.246166, 0.07001, -0.115613, -0.321011, 0.090176, -0.369072, -0.141752, -0.204953, -0.611228, 0.456304, -0.638313, -0.306496, -0.119579, -0.00911, -0.369175, 0.3191, 0.317747, 0.121881, 0.077647, 0.080488, 0.103214, 0.101932, 0.100895, 0.115896, 0.115628, 0.119265, 0.110391, 0.12514, 0.315181, 0.342838, 0.082753, 0.102233, 0.091212, 0.135038, 0.130434]"
COC(=O)C1(NCC(F)(F)F)CCCCC1C,"[-0.129222, -0.234763, 0.544786, -0.511674, 0.102261, -0.436307, -0.196156, 0.762367, -0.248407, -0.26966, -0.251059, -0.192834, -0.118696, -0.118657, -0.154215, 0.024295, -0.365149, 0.103846, 0.102281, 0.1121, 0.25727, 0.119809, 0.1114, 0.089306, 0.086423, 0.071168, 0.068396, 0.064915, 0.064514, 0.078084, 0.063997, 0.066906, 0.109138, 0.112715, 0.110821]"
COc1cccc(-c2nn(C)c3c2C(=O)CC(C)C3)c1OC,"[-0.131006, -0.191976, 0.153783, -0.22837, -0.092141, -0.135654, -0.035835, 0.16839, -0.345814, 0.170837, -0.243233, 0.12572, -0.264895, 0.484396, -0.494719, -0.29604, 0.110841, -0.366861, -0.223738, 0.115459, -0.227283, -0.12535, 0.10849, 0.095466, 0.097006, 0.11519, 0.107544, 0.110079, 0.13599, 0.120898, 0.119198, 0.113304, 0.109294, 0.052675, 0.105274, 0.106975, 0.109823, 0.102467, 0.104785, 0.098408, 0.085103, 0.075522]"
Cc1nn(Cc2occc2CNC(C)C)c(C)c1C,"[-0.371016, 0.174973, -0.421062, 0.108408, -0.109203, 0.137939, -0.158983, 0.02655, -0.273908, -0.032955, 0.009036, -0.442504, 0.248479, -0.408536, -0.37962, 0.104473, -0.3708, -0.099084, -0.322377, 0.117107, 0.12725, 0.117337, 0.111493, 0.08706, 0.1125, 0.144381, 0.07197, 0.057133, 0.242253, 0.032049, 0.107075, 0.108904, 0.112788, 0.107399, 0.108858, 0.112435, 0.129975, 0.119469, 0.125096, 0.107146, 0.115491, 0.105021]"
Oc1ccccc1SCc1cnc2ccccn12,"[-0.485523, 0.286, -0.248322, -0.072544, -0.14317, -0.119183, -0.059864, -0.127931, -0.196649, 0.078946, -0.048788, -0.506705, 0.291476, -0.198218, -0.070716, -0.166911, 0.00702, -0.019475, 0.415197, 0.137821, 0.109712, 0.112788, 0.114975, 0.126701, 0.127334, 0.133279, 0.144907, 0.12368, 0.135534, 0.118631]"
NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1C(N)=O,"[-0.679161, 0.589725, -0.573571, 0.002556, -0.40573, 0.14032, -0.058631, 0.215856, -0.322152, 0.087243, 0.05284, -0.549821, 0.161341, -0.568752, 0.143455, -0.579589, -0.047709, 0.58452, -0.660797, -0.583038, 0.348164, 0.364265, 0.125494, 0.073692, 0.053178, 0.078567, 0.057508, 0.379817, 0.067308, 0.379598, 0.06372, 0.379256, 0.351312, 0.329218]"
N#Cc1cnn(-c2nn3c(c2Cl)CCCC3)c1N,"[-0.487838, 0.312483, -0.20601, 0.008994, -0.295328, 0.005744, 0.170507, -0.355837, 0.144816, 0.084308, -0.112108, -0.052879, -0.171606, -0.119206, -0.150937, -0.045225, 0.340724, -0.641955, 0.138136, 0.102257, 0.099083, 0.086325, 0.080755, 0.096277, 0.086297, 0.088568, 0.099084, 0.336059, 0.358514]"
C=CCN1CCc2ccsc2[C@H]1c1ccccc1,"[-0.354557, -0.039078, -0.034995, -0.210058, -0.027274, -0.16827, 0.055373, -0.172498, -0.193161, 0.039537, -0.078055, 0.060612, 0.053118, -0.151029, -0.095253, -0.106555, -0.093752, -0.125156, 0.137892, 0.132333, 0.097182, 0.078982, 0.061333, 0.070067, 0.049638, 0.087264, 0.09299, 0.127793, 0.148339, 0.048929, 0.104504, 0.102019, 0.099519, 0.101688, 0.10058]"
s1c(-c2[n+](=O)c3c(n(O)c2C#N)cc(C)c(C)c3)ccc1,"[0.11848, -0.091267, 0.043801, 0.335929, -0.295314, 0.055027, 0.115706, 0.184894, -0.347695, 0.104197, 0.236893, -0.288172, -0.216112, 0.185803, -0.387057, 0.154126, -0.38059, -0.176878, -0.111607, -0.103797, -0.152337, 0.416385, 0.146713, 0.145492, 0.141178, 0.14528, 0.141129, 0.140293, 0.140809, 0.149208, 0.141225, 0.141921, 0.16634]"
COC(=O)c1cccc(N)c1I,"[-0.120226, -0.25481, 0.58004, -0.514287, -0.055801, -0.158762, -0.063229, -0.213837, 0.292117, -0.652914, -0.100959, -0.055548, 0.110288, 0.102093, 0.106878, 0.117261, 0.112008, 0.123083, 0.334034, 0.312572]"
CN1CCc2cc(Cl)c(O)cc2[C@H](c2cccc(N=C=S)c2)C1,"[-0.228187, -0.178709, -0.018075, -0.181021, 0.047406, -0.196343, 0.005035, -0.119344, 0.264994, -0.476289, -0.257729, 0.050285, -0.066637, 0.105042, -0.141471, -0.069917, -0.193237, 0.250529, -0.171602, 0.250802, -0.307136, -0.230009, -0.046824, 0.100281, 0.0979, 0.075568, 0.047485, 0.069491, 0.088648, 0.092298, 0.125532, 0.386277, 0.125216, 0.07778, 0.11056, 0.113607, 0.136245, 0.137668, 0.052063, 0.071816]"
S=c1[nH]cnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ccc12,"[-0.53327, 0.28695, -0.276852, 0.252334, -0.414298, 0.264085, -0.089693, 0.225106, -0.340375, 0.102721, 0.044327, -0.537876, 0.129898, -0.553666, 0.116254, -0.546608, -0.04545, -0.193588, -0.111189, 0.318163, 0.100496, 0.071363, 0.072792, 0.083373, 0.047199, 0.364156, 0.049403, 0.385719, 0.075065, 0.381247, 0.132795, 0.139421]"
CC1(C)NCCc2c1oc1cc(S(=O)(=O)c3ccccc3)ccc21,"[-0.401436, 0.283402, -0.416897, -0.471282, 0.01941, -0.150179, -0.071765, 0.135049, -0.187965, 0.204786, -0.18398, -0.099646, 1.038908, -0.586371, -0.58659, -0.104036, -0.083804, -0.091249, -0.071408, -0.08945, -0.083799, -0.108979, -0.114382, -0.018387, 0.116302, 0.120244, 0.122519, 0.115125, 0.122318, 0.124681, 0.255591, 0.070196, 0.038603, 0.091472, 0.087977, 0.149398, 0.122552, 0.115493, 0.110563, 0.114736, 0.119616, 0.120387, 0.122275]"
O=C(CC1CCC1)Nc1nccn1Cc1ccc(Br)cc1,"[-0.544555, 0.592435, -0.312066, 0.063451, -0.16755, -0.128258, -0.178489, -0.471666, 0.399656, -0.493111, -0.03718, -0.144212, -0.035488, -0.063107, 0.074455, -0.126176, -0.136155, 0.114214, -0.141569, -0.137128, -0.116414, 0.114038, 0.11721, 0.056507, 0.078415, 0.076538, 0.072931, 0.071266, 0.074647, 0.08088, 0.310583, 0.118553, 0.127811, 0.102597, 0.097892, 0.119773, 0.124582, 0.125951, 0.11874]"
CC(=O)N1CCn2c3c(c(=O)c4cc(C)ccc24)CCC13,"[-0.469339, 0.584632, -0.582359, -0.228635, -0.041769, -0.055998, -0.070329, 0.110573, -0.143944, 0.370629, -0.540244, -0.104469, -0.152903, 0.14513, -0.373087, -0.125719, -0.191158, 0.144766, -0.12776, -0.175868, 0.083667, 0.149959, 0.144243, 0.150641, 0.1102, 0.078215, 0.090508, 0.097851, 0.116597, 0.122291, 0.11572, 0.118699, 0.111991, 0.114039, 0.085515, 0.094425, 0.087249, 0.09397, 0.06207]"
CCOC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1,"[-0.371831, 0.125372, -0.207855, 0.164325, -0.143574, 0.627308, -0.52995, -0.547459, -0.216093, 0.521254, -0.443391, -0.237349, 0.305729, -0.415801, -0.570842, 0.0848, -0.082908, 0.113953, 0.127291, 0.127105, 0.072425, 0.080768, 0.385007, 0.128838, 0.055434, 0.12795, 0.122764, 0.119651, 0.377412, 0.099665]"
N=C(N)c1nc(Cl)c(NCC(=O)OCc2ccccc2)nc1N,"[-0.767505, 0.49002, -0.688024, -0.055794, -0.30288, 0.114428, -0.124574, 0.320486, -0.335954, -0.119323, 0.604758, -0.518345, -0.28243, 0.027521, 0.059906, -0.14238, -0.089948, -0.100228, -0.092281, -0.14301, -0.488647, 0.420059, -0.63537, 0.309005, 0.337894, 0.313689, 0.275549, 0.117614, 0.118836, 0.086102, 0.087291, 0.112844, 0.103972, 0.105675, 0.105657, 0.108888, 0.348019, 0.318478]"
S=C1N=C(O)/C(=C/c2n(C)ccc2)C(=O)N1Cc1ccc(F)cc1,"[-0.491018, 0.408564, -0.547094, 0.505263, -0.471916, -0.221905, -0.038958, 0.084731, 0.040039, -0.229279, 0.001784, -0.201791, -0.133052, 0.496499, -0.495899, -0.179509, -0.051011, 0.060028, -0.108252, -0.233268, 0.297462, -0.173024, -0.23244, -0.103171, 0.424536, 0.111806, 0.12263, 0.132955, 0.122962, 0.126097, 0.140764, 0.146316, 0.091356, 0.100097, 0.109414, 0.13855, 0.140929, 0.108806]"
CC(C)(C)OC(=O)N1CCC(C(O)CC#N)CC1,"[-0.421623, 0.454704, -0.435467, -0.437787, -0.365709, 0.659273, -0.605383, -0.220945, -0.011582, -0.183538, -0.021279, 0.226142, -0.559727, -0.250795, 0.3352, -0.481179, -0.176176, -0.005242, 0.119758, 0.119187, 0.120552, 0.123243, 0.120195, 0.128476, 0.121203, 0.127591, 0.122337, 0.058748, 0.088348, 0.080471, 0.081528, 0.069415, 0.038025, 0.383301, 0.145177, 0.138365, 0.08121, 0.098252, 0.066959, 0.068772]"
O=C(O)C(c1cccc(Cl)c1)C1CCCNC1,"[-0.542147, 0.674546, -0.554924, -0.185184, 0.114469, -0.156533, -0.062671, -0.171863, 0.164622, -0.144856, -0.21953, 0.010408, -0.146619, -0.149138, 0.009152, -0.447131, -0.007339, 0.419794, 0.106013, 0.117453, 0.109314, 0.125894, 0.127208, 0.064011, 0.070288, 0.072593, 0.072407, 0.071515, 0.063938, 0.048473, 0.240992, 0.056596, 0.048251]"
COC(=O)c1c(C(F)(F)F)cnc(N)c1Cl,"[-0.128169, -0.244407, 0.563642, -0.495158, -0.033544, -0.245413, 0.772956, -0.253278, -0.244203, -0.246521, 0.125047, -0.409779, 0.415335, -0.633828, -0.03033, -0.061994, 0.110909, 0.11445, 0.118748, 0.107046, 0.343583, 0.354907]"
CCn1cc(C(=O)O)c(=O)c2cc(SC)c(N3CCNCC3)cc12,"[-0.358617, 0.019092, -0.011089, 0.075862, -0.290615, 0.674195, -0.557666, -0.579177, 0.408664, -0.506044, -0.104019, -0.096251, -0.031372, -0.051496, -0.35586, 0.173222, -0.212987, -0.04315, 0.000992, -0.437373, -0.013686, -0.045898, -0.263438, 0.161302, 0.119159, 0.123747, 0.131191, 0.089199, 0.082849, 0.110568, 0.41864, 0.117183, 0.12926, 0.137621, 0.150549, 0.058251, 0.050063, 0.075514, 0.073789, 0.22466, 0.05989, 0.051375, 0.07431, 0.044599, 0.122994]"
NCc1cc(C(F)(F)F)ccc1Sc1nncs1,"[-0.678764, 0.025373, 0.077082, -0.124734, -0.109426, 0.764456, -0.25555, -0.255159, -0.244369, -0.080554, -0.102998, 0.029625, -0.019062, 0.091875, -0.218127, -0.173595, -0.021948, 0.074486, 0.289948, 0.274535, 0.044367, 0.080984, 0.125777, 0.124083, 0.121174, 0.160521]"
CC(C)OC(=O)C(C)N1CC(C)(C)Oc2cccc(N)c21,"[-0.407002, 0.299216, -0.398779, -0.320351, 0.575099, -0.519684, 0.023555, -0.375269, -0.183099, -0.116505, 0.369622, -0.437851, -0.42608, -0.292441, 0.209842, -0.270574, -0.072222, -0.26364, 0.249354, -0.653949, -0.067946, 0.124162, 0.119932, 0.120659, 0.042808, 0.121275, 0.121226, 0.118378, 0.085781, 0.124015, 0.124466, 0.112759, 0.077878, 0.092628, 0.118835, 0.125128, 0.126298, 0.12493, 0.118735, 0.124256, 0.125162, 0.099597, 0.11492, 0.287616, 0.327263]"
COC(=O)c1cn2c3c(sc2n1)C(=O)CCC3,"[-0.124753, -0.261409, 0.560227, -0.511993, 0.015543, -0.096854, -0.029218, 0.200667, -0.214299, 0.085526, 0.224065, -0.405182, 0.477089, -0.483387, -0.251803, -0.101215, -0.189209, 0.109579, 0.105532, 0.105124, 0.146599, 0.11906, 0.119223, 0.084362, 0.087388, 0.115494, 0.113846]"
Cc1nn(C(C)(C)C)c(=O)n1CC(=O)NC(C)(C#N)C1CC1,"[-0.417398, 0.337029, -0.366692, -0.089051, 0.360848, -0.414521, -0.420056, -0.407512, 0.515424, -0.557615, -0.194191, -0.140738, 0.55022, -0.513918, -0.473633, 0.285743, -0.409759, 0.257602, -0.427056, -0.082268, -0.240635, -0.223201, 0.147063, 0.156542, 0.146279, 0.121408, 0.128519, 0.112628, 0.122337, 0.121477, 0.118755, 0.127797, 0.120695, 0.116135, 0.120274, 0.1295, 0.290537, 0.144802, 0.142805, 0.133293, 0.103864, 0.115287, 0.11561, 0.11729, 0.11848]"
ClC1=C(Nc2c(C)cccc2)C(OCC)OC1=O,"[-0.044029, -0.19651, 0.146386, -0.318369, 0.143087, 0.081952, -0.364927, -0.151599, -0.090923, -0.095999, -0.171086, 0.28442, -0.317173, 0.129641, -0.36405, -0.353369, 0.557544, -0.50003, 0.307229, 0.120147, 0.125476, 0.116042, 0.112583, 0.107426, 0.107942, 0.123737, 0.056076, 0.057993, 0.051119, 0.114981, 0.110799, 0.113486]"
Cn1nnnc1SCc1cc2ccccc2nc1Cl,"[-0.244156, 0.135385, -0.171978, -0.080198, -0.318352, 0.169429, -0.032462, -0.169416, 0.017758, -0.107014, 0.028701, -0.130974, -0.094767, -0.07106, -0.163969, 0.217493, -0.397054, 0.262788, -0.112294, 0.13116, 0.132485, 0.147201, 0.130489, 0.124618, 0.129853, 0.115594, 0.112038, 0.11258, 0.12612]"
Clc1c(SCC2=NNC(=O)/C2=C\N(C)C)cc(C)c(Cl)c1,"[-0.076114, 0.120484, -0.000469, -0.117197, -0.187791, 0.15981, -0.313272, -0.277481, 0.492426, -0.586456, -0.279233, 0.087222, 0.069002, -0.241757, -0.227546, -0.159035, 0.102414, -0.370717, 0.108611, -0.098902, -0.215541, 0.114135, 0.144136, 0.314767, 0.093453, 0.124999, 0.099136, 0.119468, 0.128458, 0.12078, 0.111786, 0.123029, 0.125211, 0.129567, 0.11698, 0.145634]"
O=C(c1occc1)C(O)(c1occc1)Cn1ncnc1,"[-0.426293, 0.315007, 0.075778, -0.125589, 0.083443, -0.197649, -0.141071, 0.172016, -0.53869, 0.116798, -0.148839, 0.029916, -0.194577, -0.213234, -0.126892, 0.150302, -0.345544, 0.142826, -0.435452, 0.101745, 0.124421, 0.153027, 0.150681, 0.384149, 0.116311, 0.145002, 0.152763, 0.122169, 0.103783, 0.120976, 0.132717]"
FC(F)(Oc1cccnc1)c1nc2ccccc2s1,"[-0.239092, 0.698241, -0.221145, -0.373223, 0.226327, -0.145951, -0.119395, 0.078101, -0.318027, -0.006216, 0.005704, -0.321603, 0.179894, -0.146262, -0.096427, -0.085941, -0.12438, -0.013692, 0.063393, 0.144318, 0.123569, 0.088909, 0.119342, 0.133769, 0.11275, 0.113433, 0.123604]"
P1(=O)(OCC)OC2(C)C(=O)C=CC2(C)C1C#N,"[1.199707, -0.670407, -0.402322, 0.149596, -0.376147, -0.41124, 0.19996, -0.410632, 0.39228, -0.378108, -0.208182, -0.057825, 0.109207, -0.370995, -0.314232, 0.294595, -0.376251, 0.052808, 0.071707, 0.123262, 0.129528, 0.096033, 0.147724, 0.11095, 0.130004, 0.146315, 0.124686, 0.123743, 0.127662, 0.112572, 0.134004]"
CCC(OC(=O)c1ncn(-c2ccccc2)n1)c1ccc(F)cc1,"[-0.315558, -0.14485, 0.165845, -0.28541, 0.550125, -0.514473, 0.161424, -0.394171, 0.107, 0.130957, 0.1427, -0.157991, -0.072303, -0.102985, -0.075197, -0.180343, -0.28412, 0.017265, -0.087793, -0.23057, 0.297606, -0.16958, -0.232085, -0.105883, 0.096051, 0.104307, 0.107536, 0.088796, 0.086343, 0.063683, 0.135366, 0.125447, 0.114569, 0.109947, 0.113399, 0.124939, 0.112193, 0.142949, 0.141088, 0.113777]"
C=CCCN(C(C)C)S(=O)(=O)c1ccc(C)cc1,"[-0.360613, -0.018611, -0.163417, -0.003333, -0.3435, 0.231674, -0.38669, -0.390992, 1.103433, -0.580027, -0.573992, -0.115051, -0.07597, -0.157277, 0.181084, -0.379906, -0.153717, -0.076182, 0.134897, 0.129866, 0.093677, 0.086004, 0.086061, 0.079756, 0.074001, 0.049748, 0.111996, 0.112287, 0.119864, 0.111327, 0.116305, 0.116917, 0.11761, 0.118341, 0.123963, 0.121766, 0.123574, 0.119827, 0.115303]"
S1(=O)(=O)C=CC(N(c2ccc(F)cc2)C(=O)C(C)C)C1,"[1.149551, -0.59367, -0.593899, -0.286019, -0.069901, 0.152215, -0.255926, 0.137585, -0.123839, -0.207754, 0.299599, -0.163302, -0.217523, -0.132387, 0.498503, -0.543001, -0.002746, -0.343477, -0.344908, -0.369933, 0.191075, 0.138139, 0.091914, 0.124207, 0.14732, 0.145435, 0.125745, 0.066119, 0.101852, 0.114013, 0.113331, 0.110543, 0.107581, 0.11278, 0.162891, 0.157885]"
NCC1CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)N1,"[-0.667473, 0.021702, 0.143831, -0.065498, -0.356806, 0.238555, -0.239049, 0.192453, -0.118375, -0.229535, 0.192346, -0.119885, -0.242365, 1.23953, -0.563226, -0.555622, -0.561054, 0.285087, 0.287735, 0.075573, 0.048949, 0.060976, 0.085343, 0.085417, 0.146732, 0.150925, 0.145351, 0.318383]"
ClC[C@H](NC#N)c1c(=O)[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2)c1,"[-0.147005, -0.121075, 0.160449, -0.403653, 0.440139, -0.560229, -0.210706, 0.545664, -0.531138, -0.463001, 0.642579, -0.546234, -0.209814, 0.314289, -0.3406, 0.095451, 0.065007, -0.561708, 0.214351, -0.580065, -0.277828, 0.064553, 0.118647, 0.118837, 0.084054, 0.306882, 0.355385, 0.058537, 0.062588, 0.055746, 0.071226, 0.373068, 0.046261, 0.381834, 0.120453, 0.124924, 0.132128]"
Fc1c(-n2nnc(C=O)n2)ccc(N2C(=O)O[C@@H](CNC(=O)C)C2)c1,"[-0.128002, 0.27246, -0.019124, 0.253504, -0.105101, -0.222599, 0.180083, 0.303074, -0.371545, -0.28567, -0.098257, -0.201193, 0.250309, -0.198192, 0.666568, -0.541676, -0.323553, 0.174974, -0.049168, -0.435634, 0.629442, -0.610317, -0.474783, -0.090472, -0.311305, 0.071298, 0.136772, 0.124394, 0.073652, 0.087627, 0.104373, 0.319834, 0.141344, 0.148739, 0.15726, 0.099922, 0.100679, 0.170284]"
[O-][N+]1=C(c2occc2)C(C)(C)N(O)[C@]1(C(=NO)C)C,"[-0.45548, 0.25462, -0.052605, 0.174372, -0.138717, 0.032714, -0.197172, -0.230493, 0.250066, -0.416982, -0.396545, -0.118795, -0.404135, 0.190106, 0.191756, -0.203521, -0.381497, -0.398747, -0.413677, 0.125213, 0.144923, 0.150902, 0.117199, 0.128559, 0.118469, 0.11999, 0.123854, 0.125684, 0.369781, 0.379786, 0.130505, 0.138052, 0.144528, 0.126592, 0.133846, 0.136851]"
CC(=O)c1c(S(=O)(=O)c2ccc(C)cc2)c(=O)oc2ccccc12,"[-0.482841, 0.492328, -0.430831, 0.040839, -0.285576, 1.068699, -0.561772, -0.565829, -0.137803, -0.059902, -0.158704, 0.197692, -0.388417, -0.15522, -0.046132, 0.595441, -0.487284, -0.238991, 0.269356, -0.201065, -0.041033, -0.112946, -0.09498, -0.057294, 0.14969, 0.149109, 0.167511, 0.123823, 0.121328, 0.127963, 0.130054, 0.126657, 0.125777, 0.12745, 0.144089, 0.118053, 0.117485, 0.113277]"
Nc1nn(C(=O)CC2CCCO2)cc1-c1cccc(Cl)c1,"[-0.639494, 0.359801, -0.41883, 0.041031, 0.537504, -0.473115, -0.350241, 0.223988, -0.190459, -0.156019, 0.072814, -0.325674, -0.091829, -0.133052, 0.118143, -0.151714, -0.066895, -0.170463, 0.167554, -0.141991, -0.21448, 0.33631, 0.31964, 0.12729, 0.131848, 0.048113, 0.08661, 0.085242, 0.082953, 0.074249, 0.058225, 0.038992, 0.132988, 0.108175, 0.113947, 0.128555, 0.130286]"
COCOC1C=C(C2(O)CC3C(C)=C(OC)C2CC3(C)C)OCC1,"[-0.125705, -0.291459, 0.205662, -0.336738, 0.226243, -0.35101, 0.199948, 0.277009, -0.584955, -0.251219, -0.047358, -0.03349, -0.344064, 0.126017, -0.215021, -0.13456, -0.131474, -0.203833, 0.207197, -0.385495, -0.381619, -0.230051, 0.078226, -0.244812, 0.100975, 0.087433, 0.081321, 0.050813, 0.05099, 0.036158, 0.132397, 0.36293, 0.079491, 0.099205, 0.069538, 0.108822, 0.107703, 0.10942, 0.104106, 0.096584, 0.09085, 0.085645, 0.079726, 0.083868, 0.103609, 0.101195, 0.10035, 0.105871, 0.104489, 0.102732, 0.060942, 0.073418, 0.098737, 0.10324]"
Cc1csc(N(C)C(=O)c2cnc3n2CCCC3)n1,"[-0.386835, 0.28506, -0.335165, 0.044456, 0.26667, -0.12088, -0.204988, 0.455599, -0.502078, -0.07816, -0.019904, -0.46179, 0.305113, -0.025177, -0.029222, -0.15181, -0.118209, -0.210809, -0.455581, 0.125725, 0.128011, 0.12604, 0.164231, 0.11471, 0.1198, 0.112491, 0.118847, 0.097933, 0.078891, 0.092618, 0.083689, 0.077551, 0.082866, 0.107615, 0.112691]"
O=c1ccn(C(c2ccccc2)c2ccccc2)c(=O)[nH]1,"[-0.570707, 0.596343, -0.363283, 0.103386, -0.161871, 0.040393, 0.039033, -0.136558, -0.084628, -0.100424, -0.085729, -0.134855, 0.05174, -0.136189, -0.08947, -0.104372, -0.084883, -0.142986, 0.6415, -0.581818, -0.479378, 0.16113, 0.113703, 0.091979, 0.102556, 0.104597, 0.107286, 0.10695, 0.114026, 0.113685, 0.106861, 0.106302, 0.103762, 0.100125, 0.351794]"
[O-][N+](=O)c1c(N2N=C3C(=CC(C)(C)OC3)C(C#N)=C2N)cccc1,"[-0.358361, 0.580441, -0.332749, -0.009223, 0.10595, -0.042843, -0.287367, 0.180478, 0.010876, -0.249699, 0.388869, -0.41597, -0.433049, -0.315842, 0.008762, -0.206094, 0.30473, -0.47812, 0.347053, -0.632787, -0.131989, -0.060182, -0.066928, -0.119787, 0.123206, 0.119753, 0.122138, 0.123423, 0.130652, 0.115099, 0.123354, 0.096952, 0.069364, 0.316309, 0.347603, 0.138546, 0.121999, 0.123933, 0.141499]"
COC(=O)c1ccccc1Oc1nc(OC)c(Cl)c(OC)n1,"[-0.123305, -0.252235, 0.578897, -0.507357, -0.161776, -0.073905, -0.114951, -0.052606, -0.198206, 0.268297, -0.254258, 0.600469, -0.553185, 0.415455, -0.199098, -0.114223, -0.1946, -0.06702, 0.417492, -0.196908, -0.121178, -0.543305, 0.104455, 0.104505, 0.110749, 0.118202, 0.113388, 0.111319, 0.142655, 0.106907, 0.10984, 0.099773, 0.108453, 0.112372, 0.104888]"
CC(=O)c1ccc(CCNC(=O)OC(C)(C)C)[nH]c1=O,"[-0.46171, 0.534439, -0.519719, -0.246486, 0.022514, -0.276004, 0.307432, -0.251094, 0.050667, -0.48165, 0.725721, -0.587771, -0.381531, 0.454847, -0.437189, -0.425634, -0.438647, -0.373215, 0.529918, -0.574117, 0.146847, 0.12931, 0.148786, 0.122991, 0.138048, 0.109687, 0.119707, 0.081883, 0.074999, 0.312948, 0.122392, 0.125811, 0.125453, 0.121333, 0.120974, 0.123201, 0.125905, 0.121073, 0.125545, 0.332337]"
O=C1Nc2c(cccc2)Nc2n3c(nnc3C)nc(C)c21,"[-0.534269, 0.571596, -0.423068, 0.153437, 0.128643, -0.176298, -0.09831, -0.090843, -0.183407, -0.39463, 0.381002, -0.192435, 0.4131, -0.337449, -0.283301, 0.319896, -0.423007, -0.444717, 0.378609, -0.416407, -0.318405, 0.329739, 0.119494, 0.11319, 0.112804, 0.129271, 0.291709, 0.139345, 0.165293, 0.146005, 0.136003, 0.14791, 0.139498]"
S(C1=N[C@@H]2[C@H](O1)[C@@H](O)[C@H](O)[C@@H](CO)O2)CC=C,"[-0.046878, 0.375294, -0.534155, 0.267636, 0.080968, -0.272678, 0.142729, -0.55848, 0.121293, -0.568106, 0.076113, 0.035917, -0.536444, -0.321311, -0.143422, -0.023639, -0.31024, 0.050684, 0.089111, 0.058782, 0.374206, 0.071061, 0.388821, 0.07127, 0.047415, 0.085673, 0.365276, 0.118824, 0.116786, 0.099579, 0.138944, 0.138972]"
CCC1CCCCN1C1=Nc2ccc(N)cc2OC1,"[-0.325421, -0.137869, 0.120008, -0.174632, -0.116451, -0.144266, -0.01807, -0.202342, 0.292302, -0.454877, 0.072582, -0.136949, -0.272077, 0.31882, -0.670938, -0.360845, 0.200615, -0.226324, -0.023074, 0.102349, 0.098942, 0.099249, 0.067246, 0.0771, 0.042621, 0.084492, 0.079286, 0.064142, 0.07055, 0.070526, 0.080948, 0.07375, 0.056126, 0.114383, 0.116649, 0.322486, 0.323076, 0.142177, 0.082441, 0.091269]"
N#CC(C#N)CN(C1=NCCO1)c1cccc2c1CCCC2,"[-0.408183, 0.296213, -0.047982, 0.304341, -0.414069, -0.036996, -0.209233, 0.491708, -0.556487, 0.004898, 0.049943, -0.293384, 0.113837, -0.169353, -0.082884, -0.161558, 0.071102, -0.009924, -0.158599, -0.109513, -0.114699, -0.162956, 0.149612, 0.111285, 0.106015, 0.07626, 0.077891, 0.074942, 0.075711, 0.114901, 0.104619, 0.107438, 0.085611, 0.083856, 0.068067, 0.0685, 0.065609, 0.065995, 0.081372, 0.086095]"
COC(=O)c1cc(C(C)=O)n2c1ccc1ccccc21,"[-0.122767, -0.251387, 0.584026, -0.550854, -0.207556, -0.188711, -0.006629, 0.513773, -0.482982, -0.460726, -0.022623, 0.155283, -0.162313, -0.119541, 0.025793, -0.120716, -0.106859, -0.068841, -0.181363, 0.146768, 0.100477, 0.100972, 0.105873, 0.150605, 0.14866, 0.148937, 0.165582, 0.132692, 0.117529, 0.11352, 0.111596, 0.11346, 0.118323]"
CC(C)(C)OC(=O)NC1C2CN(C(=O)NC3C4CNCC34)CC12,"[-0.44002, 0.456473, -0.42327, -0.441453, -0.364082, 0.737541, -0.606151, -0.481559, 0.142214, -0.166899, -0.029044, -0.280977, 0.614477, -0.604834, -0.47145, 0.09538, -0.141829, 0.01194, -0.442871, 0.009514, -0.139754, -0.027401, -0.155813, 0.127326, 0.122517, 0.128168, 0.123115, 0.12236, 0.121282, 0.128181, 0.127832, 0.122649, 0.321512, 0.099785, 0.11089, 0.085641, 0.075047, 0.29489, 0.084564, 0.101133, 0.052735, 0.068162, 0.236505, 0.066918, 0.053671, 0.100834, 0.084766, 0.083343, 0.106039]"
O=c1[nH]nc(-c2ccccc2)c2c1N=C1NN=CN1C2c1ccccc1,"[-0.571719, 0.459635, -0.195104, -0.257674, 0.125118, 0.040521, -0.116643, -0.085611, -0.097811, -0.091704, -0.138589, -0.122872, 0.10855, -0.534335, 0.441042, -0.201171, -0.267522, 0.108076, -0.124698, 0.092541, 0.030254, -0.130772, -0.088619, -0.094474, -0.082889, -0.123878, 0.309499, 0.10645, 0.104245, 0.102642, 0.104213, 0.110477, 0.341074, 0.144796, 0.071139, 0.100396, 0.106982, 0.105082, 0.105133, 0.10822]"
Cc1snnc1C(=O)N1CCN(c2ccccc2F)CC1,"[-0.361505, 0.093114, 0.12913, -0.181132, -0.11207, -0.035102, 0.467219, -0.559266, -0.160233, -0.032322, -0.05419, -0.158128, 0.063571, -0.185138, -0.106803, -0.108202, -0.221493, 0.196198, -0.154808, -0.044218, -0.047462, 0.142681, 0.141687, 0.146422, 0.100732, 0.079783, 0.072171, 0.091667, 0.116346, 0.105899, 0.107613, 0.137714, 0.068043, 0.095115, 0.09278, 0.074185]"
NC(c1cc(C(=O)O)c(C(F)(F)F)cc1O)C(F)(F)F,"[-0.674615, 0.010165, -0.050823, -0.090653, -0.088182, 0.63366, -0.537073, -0.546032, -0.084605, 0.762138, -0.251218, -0.241689, -0.241959, -0.234551, 0.311496, -0.464402, 0.701778, -0.24373, -0.246523, -0.252838, 0.305057, 0.308132, 0.111894, 0.122347, 0.424023, 0.146576, 0.411626]"
CCCc1nc(CN2CCCCC2C)sc1C(C)=O,"[-0.32883, -0.067481, -0.190093, 0.226668, -0.419539, 0.196114, -0.096662, -0.213736, -0.025099, -0.14711, -0.111999, -0.183137, 0.163742, -0.387222, 0.041355, -0.226812, 0.542137, -0.467883, -0.488465, 0.101451, 0.099014, 0.102507, 0.075527, 0.064623, 0.099925, 0.086473, 0.105226, 0.089571, 0.054039, 0.071169, 0.067296, 0.074715, 0.063091, 0.070859, 0.068309, 0.075912, 0.040275, 0.112919, 0.108449, 0.109054, 0.150164, 0.15223, 0.14125]"
Cc1csc(NS(=O)(=O)C=Cc2ccccc2)n1,"[-0.385511, 0.292825, -0.330845, 0.010223, 0.348168, -0.547423, 1.216324, -0.562478, -0.562059, -0.33434, 0.007991, 0.082694, -0.130006, -0.087882, -0.088479, -0.091206, -0.130402, -0.475886, 0.128133, 0.128924, 0.127477, 0.170264, 0.361724, 0.172872, 0.122977, 0.110297, 0.109792, 0.109315, 0.111244, 0.115273]"
O=C(N(O)C(c1ccc(OCCCC)cc1)(C)C)C,"[-0.548067, 0.542915, -0.091722, -0.427537, 0.26953, 0.012185, -0.111387, -0.250897, 0.260204, -0.258292, 0.061308, -0.161618, -0.069355, -0.329132, -0.217297, -0.100107, -0.415841, -0.414737, -0.466378, 0.370483, 0.105902, 0.115947, 0.062985, 0.059378, 0.082, 0.080841, 0.063131, 0.063156, 0.098391, 0.096404, 0.099662, 0.128335, 0.097357, 0.11605, 0.128591, 0.120893, 0.129589, 0.118786, 0.12547, 0.146457, 0.153059, 0.153356]"
O=C1C2OC(c3ccccc3)OCC2OC(OC)C1,"[-0.444347, 0.471616, 0.016495, -0.315729, 0.310666, 0.010468, -0.129917, -0.100953, -0.101304, -0.096061, -0.126566, -0.315533, 0.009944, 0.111958, -0.344564, 0.363346, -0.286215, -0.12884, -0.367889, 0.083013, 0.027661, 0.110831, 0.10505, 0.102171, 0.104491, 0.114823, 0.069466, 0.095021, 0.063024, 0.020502, 0.104456, 0.085009, 0.090076, 0.137122, 0.150709]"
COc1ccnc(S(=O)(=O)c2ccc(Cl)cc2)c1C#N,"[-0.136626, -0.169632, 0.297346, -0.270645, 0.152438, -0.342487, 0.082686, 1.017564, -0.562595, -0.562396, -0.103774, -0.043224, -0.152886, 0.182849, -0.120569, -0.151452, -0.048369, -0.10126, 0.292372, -0.408728, 0.125847, 0.110272, 0.109654, 0.147704, 0.108969, 0.128117, 0.143329, 0.142376, 0.133122]"
COc1c(C)cc(C(C)(C)N2CCNCC2)c(C)c1C,"[-0.128779, -0.256183, 0.11088, 0.044371, -0.352907, -0.201914, -0.038247, 0.28075, -0.406528, -0.412786, -0.24197, -0.041398, -0.013892, -0.453967, -0.016511, -0.042155, 0.057374, -0.362953, -0.009053, -0.355982, 0.104824, 0.090493, 0.090046, 0.111803, 0.114127, 0.117608, 0.097665, 0.120766, 0.118191, 0.115922, 0.114411, 0.109588, 0.114535, 0.050694, 0.074871, 0.065607, 0.044545, 0.248874, 0.067199, 0.045596, 0.050333, 0.079578, 0.117013, 0.115853, 0.11418, 0.114383, 0.117973, 0.115172]"
c1ccc(C2CN3CCNc4cccc(c43)O2)cc1,"[-0.106484, -0.094779, -0.134506, 0.043558, 0.134454, -0.094478, -0.14519, -0.0588, 0.001546, -0.399789, 0.168127, -0.257271, -0.096916, -0.256602, 0.182173, -0.046757, -0.261459, -0.147206, -0.093774, 0.103853, 0.105716, 0.110509, 0.055749, 0.07608, 0.09488, 0.086882, 0.06467, 0.057133, 0.072839, 0.285271, 0.114612, 0.100908, 0.124761, 0.108648, 0.101643]"
CC(c1ccccc1)n1nnc(C(=O)O)c1-c1cccs1,"[-0.386152, 0.111833, 0.026997, -0.12998, -0.093487, -0.103279, -0.094058, -0.143826, 0.089789, -0.149681, -0.231921, -0.075823, 0.662211, -0.576324, -0.541568, 0.103131, -0.040988, -0.135252, -0.118702, -0.183938, 0.100875, 0.117857, 0.132343, 0.137602, 0.09422, 0.108838, 0.108395, 0.110204, 0.111392, 0.111271, 0.437965, 0.137867, 0.135762, 0.166428]"
COc1ncccc1OC(=O)Cc1csc(-c2cccnc2)n1,"[-0.124912, -0.20567, 0.317149, -0.411103, 0.09383, -0.171034, -0.127196, 0.111497, -0.288245, 0.64883, -0.501384, -0.334021, 0.248974, -0.26486, 0.065675, 0.146533, -0.010996, -0.050977, -0.143951, 0.09525, -0.335072, 0.064143, -0.389428, 0.109234, 0.099636, 0.103866, 0.092263, 0.121664, 0.14213, 0.151665, 0.15783, 0.1722, 0.114255, 0.125096, 0.086904, 0.090225]"
S(=O)(=O)(ON1C(=O)CCC1=O)/C=C/c1ccccc1,"[1.1955, -0.532249, -0.538414, -0.253618, -0.09016, 0.515592, -0.473543, -0.256237, -0.260158, 0.526014, -0.471031, -0.33453, 0.007136, 0.086403, -0.136438, -0.091651, -0.088526, -0.089799, -0.128355, 0.14095, 0.139488, 0.140773, 0.141058, 0.170306, 0.129658, 0.115375, 0.109067, 0.10526, 0.107813, 0.114317]"
s1c2c(cccc2)cc1C(N(OC)C(=O)N)C,"[-0.005664, 0.011809, 0.064072, -0.135429, -0.109587, -0.103024, -0.14013, -0.218823, 0.006449, 0.134177, -0.14756, -0.174372, -0.158206, 0.662925, -0.594929, -0.724867, -0.386726, 0.112487, 0.104146, 0.107844, 0.119748, 0.137072, 0.070658, 0.086154, 0.105577, 0.102075, 0.345233, 0.362296, 0.12204, 0.129142, 0.115411]"
CCOC(=O)C1C(C)=NC2=CCCC(=O)C2C1c1ccccn1,"[-0.374935, 0.123086, -0.29502, 0.606075, -0.502756, -0.23116, 0.345144, -0.423203, -0.425733, 0.172545, -0.169844, -0.098361, -0.265427, 0.492682, -0.473349, -0.195495, -0.050724, 0.230256, -0.180776, -0.027375, -0.16397, 0.100707, -0.374677, 0.117038, 0.117117, 0.121384, 0.07167, 0.065605, 0.124737, 0.130829, 0.139242, 0.131662, 0.110785, 0.090484, 0.088988, 0.116495, 0.120246, 0.127048, 0.088512, 0.104808, 0.109665, 0.119712, 0.086282]"
CCC(C#N)N(C)Cc1ccccc1Br,"[-0.329851, -0.12236, 0.065556, 0.292181, -0.447989, -0.175212, -0.237372, -0.071839, 0.047125, -0.122968, -0.095195, -0.084798, -0.137736, 0.059268, -0.128299, 0.105087, 0.108019, 0.111461, 0.089724, 0.089525, 0.080733, 0.088099, 0.108546, 0.109521, 0.056522, 0.086823, 0.113438, 0.10881, 0.113095, 0.120086]"
Cn1c(CO)nnc1SCc1c(F)cccc1Br,"[-0.212627, -0.032679, 0.19668, 0.052186, -0.521859, -0.318853, -0.295997, 0.179597, -0.067374, -0.15337, -0.054141, 0.266509, -0.142024, -0.226957, -0.039295, -0.164918, 0.089832, -0.101038, 0.129569, 0.126398, 0.121435, 0.09271, 0.066358, 0.37053, 0.117427, 0.126809, 0.146253, 0.121238, 0.127601]"
CC(C)n1c(C2CCCO2)c(C(=O)O)sc1=O,"[-0.391852, 0.232392, -0.402861, -0.156639, 0.146502, 0.152062, -0.183063, -0.159418, 0.065684, -0.308246, -0.291606, 0.661322, -0.52596, -0.528849, -0.025144, 0.444975, -0.470127, 0.124266, 0.117384, 0.121944, 0.056159, 0.127513, 0.122404, 0.116512, 0.063966, 0.103578, 0.091774, 0.090823, 0.080602, 0.054114, 0.064846, 0.404945]"
Cc1noc(C)c1N(C)C(=O)c1cccc(OCC(F)F)n1,"[-0.374529, 0.202581, -0.301552, -0.082203, 0.23996, -0.402708, -0.080565, -0.098604, -0.21797, 0.446954, -0.525449, 0.156539, -0.197478, 0.003913, -0.274825, 0.414404, -0.244807, -0.072921, 0.435176, -0.228868, -0.2237, -0.413511, 0.140579, 0.140688, 0.134157, 0.140165, 0.147981, 0.147392, 0.114527, 0.121064, 0.101955, 0.132523, 0.120686, 0.138451, 0.105767, 0.103288, 0.050939]"
CC(C)c1ocnc1CSc1nccn1Cc1ccccn1,"[-0.355651, 0.06836, -0.35238, 0.123719, -0.172631, 0.203843, -0.422742, 0.077157, -0.165303, -0.113719, 0.190272, -0.422003, -0.019704, -0.100328, -0.010798, -0.097322, 0.234755, -0.180599, -0.031389, -0.152772, 0.099968, -0.379918, 0.104666, 0.109925, 0.110843, 0.072674, 0.09554, 0.10655, 0.111496, 0.119368, 0.140181, 0.118281, 0.117954, 0.132622, 0.091334, 0.103664, 0.122555, 0.115782, 0.119985, 0.085765]"
Cc1cc(C)c2c(c1)C(NC(=O)C(C)(CO)CO)CCO2,"[-0.366094, 0.138635, -0.217615, 0.061105, -0.35434, 0.145791, -0.088671, -0.199212, 0.140374, -0.420185, 0.516734, -0.579715, 0.006968, -0.373538, 0.088771, -0.563203, 0.071741, -0.526093, -0.234667, 0.06962, -0.24277, 0.113453, 0.113044, 0.115593, 0.110498, 0.116994, 0.114934, 0.115599, 0.107318, 0.057121, 0.305268, 0.122256, 0.1239, 0.107912, 0.074033, 0.040077, 0.366229, 0.046815, 0.051708, 0.374259, 0.100926, 0.105055, 0.064537, 0.078837]"
O=C1C=C2C(CO)=C[C@@H]3[C@@H]([C@@]2(C)C=C1)CC[C@]1(C)C(=O)CC[C@@H]31,"[-0.515587, 0.47814, -0.280493, 0.075118, 0.008238, 0.088675, -0.540682, -0.133208, -0.026774, -0.045458, 0.115371, -0.37407, -0.058082, -0.243175, -0.153374, -0.163558, 0.035867, -0.368544, 0.473328, -0.482272, -0.271009, -0.154986, -0.042783, 0.124416, 0.047785, 0.051127, 0.370509, 0.103404, 0.076754, 0.067494, 0.113781, 0.123783, 0.117778, 0.102948, 0.13021, 0.074554, 0.081904, 0.081711, 0.081918, 0.125181, 0.117405, 0.114789, 0.122342, 0.11903, 0.079465, 0.084472, 0.066559]"
C[n+]1c(COc2ccc(C(=N)N)cc2)cn2ccccc12,"[-0.223611, 0.00415, 0.118797, 0.007391, -0.245468, 0.258499, -0.240834, -0.08214, -0.045637, 0.498853, -0.767845, -0.686612, -0.094255, -0.209003, -0.160516, 0.077229, 0.021053, -0.134928, -0.009763, -0.194595, 0.23932, 0.13098, 0.140694, 0.143751, 0.107871, 0.096677, 0.125828, 0.118142, 0.30245, 0.326525, 0.34476, 0.120212, 0.135903, 0.178029, 0.148091, 0.15003, 0.140111, 0.159863]"
CN(C[C@@H](N)[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)C2)C1CC1,"[-0.2189, -0.17633, -0.07867, 0.139075, -0.719857, 0.085667, -0.208303, 0.043907, -0.187292, 0.040668, -0.189225, 0.048226, -0.189786, -0.204847, -0.203373, 0.085934, -0.250427, -0.275683, 0.101754, 0.078951, 0.093744, 0.06256, 0.055382, 0.044593, 0.277532, 0.283846, 0.066599, 0.073343, 0.041925, 0.066488, 0.0693, 0.0435, 0.069499, 0.067931, 0.0419, 0.069166, 0.06783, 0.06903, 0.073311, 0.070212, 0.070826, 0.053816, 0.114275, 0.109609, 0.10878, 0.113514]"
S=C1S/C(=C\c2ccccc2)C(=O)N1CNc1scnn1,"[-0.328206, 0.183392, 0.037846, -0.111479, -0.063175, 0.092938, -0.140995, -0.086274, -0.098648, -0.083542, -0.136147, 0.50269, -0.477928, -0.173284, 0.128543, -0.409455, 0.27647, 0.041824, -0.02435, -0.180391, -0.287213, 0.138351, 0.11445, 0.107, 0.10869, 0.108207, 0.111766, 0.093962, 0.103944, 0.296028, 0.154988]"
S1(=O)(=O)[C@](c2cnccc2)(C(=S)NC)CCCC1,"[1.068322, -0.579325, -0.567913, -0.084883, -0.003374, 0.067552, -0.329152, 0.095066, -0.140121, -0.096714, 0.254524, -0.421676, -0.243557, -0.170053, -0.176929, -0.133595, -0.112106, -0.296468, 0.105752, 0.086691, 0.120013, 0.117763, 0.271455, 0.105756, 0.105302, 0.115019, 0.109716, 0.093294, 0.092662, 0.072408, 0.09294, 0.090621, 0.134924, 0.156088]"
NC1CCc2nc3ccccc3c(=O)n2C1c1ccsc1,"[-0.702967, 0.169166, -0.169372, -0.219793, 0.383167, -0.500346, 0.239108, -0.170692, -0.063729, -0.111159, -0.074291, -0.139861, 0.489262, -0.527963, -0.195376, 0.054025, 0.040908, -0.164616, -0.184019, 0.090599, -0.22934, 0.287106, 0.28321, 0.029452, 0.095156, 0.09376, 0.120226, 0.109316, 0.123373, 0.106325, 0.109187, 0.110958, 0.086122, 0.12081, 0.152795, 0.159496]"
CC(C)(CO)n1cnc(-c2ccccc2)c1-c1ccc(C#N)cc1,"[-0.411177, 0.286498, -0.40923, 0.032561, -0.527401, -0.075655, 0.083374, -0.43345, 0.07189, 0.061159, -0.141442, -0.093657, -0.111824, -0.097586, -0.129268, 0.005477, 0.078315, -0.114125, -0.094802, 0.046763, 0.273497, -0.444406, -0.097312, -0.119424, 0.121876, 0.113469, 0.130913, 0.122057, 0.131387, 0.113602, 0.061141, 0.060013, 0.38736, 0.109098, 0.093105, 0.103184, 0.102408, 0.104809, 0.106676, 0.125013, 0.124915, 0.124958, 0.125242]"
CCCCn1c(N)c(N)c(=O)n(CCCC)c1=O,"[-0.326291, -0.071626, -0.161488, -0.020141, -0.212773, 0.345492, -0.64224, -0.137936, -0.635659, 0.438202, -0.559282, -0.236506, -0.007794, -0.152299, -0.070092, -0.326456, 0.580179, -0.572917, 0.101093, 0.098771, 0.097818, 0.062814, 0.070859, 0.07447, 0.089253, 0.075426, 0.100394, 0.329185, 0.339369, 0.298013, 0.290275, 0.086253, 0.077425, 0.078071, 0.077816, 0.064919, 0.066141, 0.09806, 0.095107, 0.098096]"
CC(C)(C)Sc1nc2c(cc1C(=O)O)CCC2,"[-0.395446, 0.301064, -0.395835, -0.386545, -0.208724, 0.195517, -0.373373, 0.230962, 0.039423, -0.110781, -0.123077, 0.666105, -0.555183, -0.537898, -0.160863, -0.104567, -0.200577, 0.115071, 0.115714, 0.110976, 0.111569, 0.114049, 0.112846, 0.121459, 0.116006, 0.120358, 0.128674, 0.430066, 0.08897, 0.08815, 0.073081, 0.071695, 0.099681, 0.101435]"
O=c1c2ccccc2n(C#Cc2ccccc2)c2ccccc12,"[-0.503849, 0.393494, -0.115739, -0.070838, -0.118969, -0.050119, -0.193906, 0.175288, -0.032325, -0.000304, -0.187911, 0.140792, -0.124743, -0.095381, -0.089636, -0.094208, -0.124632, 0.175818, -0.18887, -0.050956, -0.123321, -0.071904, -0.119261, 0.113713, 0.109664, 0.113149, 0.120641, 0.113628, 0.110392, 0.108076, 0.109884, 0.112937, 0.117229, 0.113273, 0.11263, 0.116263]"
O=C1c2c(OC)cc(OC)cc2C(=O)C2=C1CO[C@](O)(C)C2,"[-0.450388, 0.407829, -0.207045, 0.293803, -0.169219, -0.136019, -0.350191, 0.311795, -0.195455, -0.134183, -0.266239, 0.004056, 0.396078, -0.429776, -0.005616, -0.069089, 0.0516, -0.366484, 0.565388, -0.613467, -0.475235, -0.299202, 0.101186, 0.115437, 0.102126, 0.146112, 0.103832, 0.104874, 0.113579, 0.123597, 0.075348, 0.100642, 0.395482, 0.143299, 0.135447, 0.126673, 0.125073, 0.124354]"
Cc1cc(C)c2nc3c(c(C(C)(C)N)c2c1)CN(C)CC3,"[-0.367949, 0.153282, -0.222973, 0.095667, -0.363123, 0.129906, -0.407715, 0.226303, -0.057557, -0.011426, 0.362823, -0.428388, -0.399145, -0.699152, 0.001237, -0.210539, -0.061464, -0.190092, -0.220692, -0.025044, -0.219139, 0.11446, 0.117184, 0.11322, 0.110172, 0.11369, 0.114278, 0.112771, 0.1182, 0.111152, 0.11521, 0.118797, 0.118396, 0.113664, 0.286995, 0.287124, 0.092747, 0.076322, 0.072489, 0.098991, 0.101331, 0.078511, 0.070844, 0.063184, 0.093903, 0.101545]"
Nc1ccc(Sc2nc3ccccc3n3nnnc23)cc1,"[-0.662301, 0.324888, -0.234041, -0.086406, 0.01003, -0.054393, 0.149258, -0.334961, 0.162352, -0.145004, -0.086214, -0.073037, -0.151927, 0.083953, 0.10292, -0.142304, -0.063642, -0.286778, 0.181672, -0.098282, -0.232751, 0.332652, 0.332815, 0.126422, 0.112609, 0.130821, 0.115853, 0.117973, 0.129341, 0.113294, 0.125189]"
CC(=O)Nc1c(C#N)c(-c2ccc(Cl)cc2)nn1C(C)(C)C,"[-0.48533, 0.65376, -0.566585, -0.467011, 0.239651, -0.198478, 0.309183, -0.450302, 0.127213, 0.037061, -0.096751, -0.156459, 0.160939, -0.140521, -0.152012, -0.102483, -0.295409, 0.045954, 0.345086, -0.416531, -0.408918, -0.419486, 0.162416, 0.146919, 0.161743, 0.320473, 0.118921, 0.131777, 0.132553, 0.118055, 0.136093, 0.11892, 0.130546, 0.121972, 0.123708, 0.132502, 0.134917, 0.118313, 0.127602]"
O=C1OC2CC1(O)CC1OC3(CCCCC3)OC21,"[-0.492275, 0.514678, -0.315636, 0.168684, -0.287732, 0.23953, -0.548318, -0.282123, 0.160866, -0.378189, 0.461681, -0.250984, -0.107849, -0.12422, -0.106789, -0.254549, -0.372904, 0.067919, 0.094082, 0.131843, 0.126464, 0.399267, 0.120318, 0.117771, 0.046502, 0.101753, 0.103319, 0.06825, 0.071059, 0.063836, 0.063998, 0.069872, 0.068646, 0.100839, 0.100847, 0.059544]"
CC(C)=CCn1c(=O)nc2n1C(=O)N(c1ccccc1)C2,"[-0.379504, 0.193352, -0.369617, -0.242194, -0.014126, -0.100201, 0.603863, -0.502924, -0.508516, 0.38051, -0.195222, 0.570031, -0.490217, -0.189884, 0.198466, -0.195242, -0.071166, -0.123274, -0.075734, -0.205082, -0.111383, 0.116268, 0.114398, 0.111598, 0.112531, 0.118641, 0.118384, 0.103148, 0.09997, 0.082585, 0.128999, 0.109998, 0.106666, 0.109523, 0.116766, 0.138691, 0.139897]"
Cc1ccc(C2CN(C(=O)NCc3ncccc3F)CCO2)o1,"[-0.405741, 0.28929, -0.287125, -0.238563, 0.131072, 0.123398, -0.086729, -0.248206, 0.611381, -0.58464, -0.453822, -0.0113, 0.111252, -0.356161, 0.068457, -0.121477, -0.174284, 0.207952, -0.120989, -0.053694, 0.039709, -0.296417, -0.2052, 0.130156, 0.130221, 0.140596, 0.147289, 0.140893, 0.07798, 0.105912, 0.073555, 0.288811, 0.103339, 0.086526, 0.086499, 0.122722, 0.14749, 0.075902, 0.086397, 0.044851, 0.0727]"
S=C(Nc1cnc(N)cc1)N[C@H]1[C@@]2(C)C[C@@H](C1(C)C)CC2,"[-0.511005, 0.440476, -0.419418, 0.123303, 0.033442, -0.441731, 0.452193, -0.683596, -0.263078, -0.101732, -0.365918, 0.075519, 0.156898, -0.377417, -0.23345, -0.029211, 0.155906, -0.380452, -0.391218, -0.158636, -0.186771, 0.298065, 0.095887, 0.338424, 0.335553, 0.131761, 0.123279, 0.281502, 0.049472, 0.101266, 0.098072, 0.103493, 0.089083, 0.07942, 0.063121, 0.106927, 0.103359, 0.102868, 0.101577, 0.109529, 0.107648, 0.070981, 0.067174, 0.078605, 0.06883]"
CN(C)C[C@@H]1C(=O)O[C@H](c2ccccc2)[C@@H]1c1ccccc1,"[-0.227837, -0.139956, -0.220782, -0.040209, -0.157024, 0.588322, -0.523324, -0.298072, 0.143355, 0.037615, -0.137732, -0.087195, -0.10713, -0.091835, -0.133194, -0.098553, 0.074792, -0.143364, -0.09108, -0.106441, -0.086176, -0.124076, 0.09835, 0.07623, 0.099911, 0.075736, 0.097817, 0.091001, 0.078267, 0.056717, 0.118622, 0.065391, 0.10509, 0.099346, 0.101255, 0.104403, 0.108278, 0.0833, 0.103224, 0.10097, 0.101691, 0.102076, 0.10222]"
CCOC(=O)c1c(N2CCOCC2)cc(C)nc1C,"[-0.364855, 0.125126, -0.298303, 0.598064, -0.537142, -0.296964, 0.229539, -0.123555, -0.076219, 0.049379, -0.303251, 0.042851, -0.066812, -0.340967, 0.338986, -0.400433, -0.474851, 0.327636, -0.40891, 0.115989, 0.117481, 0.11607, 0.064904, 0.061848, 0.080649, 0.094807, 0.075447, 0.053458, 0.080404, 0.058042, 0.094494, 0.075172, 0.127454, 0.12619, 0.126108, 0.124284, 0.127631, 0.129149, 0.131099]"
CCc1ccsc1C(=O)NC(C#N)CC(C)C,"[-0.319822, -0.107095, 0.089604, -0.171917, -0.183217, 0.086936, -0.202621, 0.573056, -0.539386, -0.43943, 0.14455, 0.268638, -0.440216, -0.222465, 0.131102, -0.36595, -0.370169, 0.102992, 0.105872, 0.095881, 0.085071, 0.088308, 0.134284, 0.154182, 0.308317, 0.104309, 0.103059, 0.095397, 0.045537, 0.104675, 0.106608, 0.107222, 0.108705, 0.112227, 0.105755]"
COc1ccccc1OCC(=O)Oc1cc(=O)n2cccc(C)c2n1,"[-0.131688, -0.188892, 0.157618, -0.226194, -0.107743, -0.110227, -0.234978, 0.154727, -0.20582, -0.098023, 0.627418, -0.45565, -0.306542, 0.475688, -0.457822, 0.529885, -0.541917, -0.096607, 0.030125, -0.152844, -0.100817, 0.06916, -0.364938, 0.309731, -0.511159, 0.11146, 0.094737, 0.097188, 0.115388, 0.105972, 0.105865, 0.121743, 0.121404, 0.120512, 0.177377, 0.124247, 0.134533, 0.126631, 0.125466, 0.127126, 0.127862]"
CC(C)(C)CC(=O)Nc1nnc2ccc(C(=O)O)cn12,"[-0.398867, 0.286186, -0.384896, -0.389173, -0.344111, 0.609061, -0.500854, -0.466394, 0.384544, -0.284517, -0.309922, 0.26011, -0.146704, -0.09937, -0.137559, 0.640754, -0.527331, -0.528103, 0.05054, -0.079434, 0.106267, 0.107123, 0.119359, 0.107621, 0.111496, 0.109927, 0.11225, 0.112375, 0.113156, 0.127198, 0.115414, 0.314267, 0.152253, 0.119995, 0.415117, 0.12222]"
Cc1noc(NC(=O)c2cnc(-c3ccccc3)s2)n1,"[-0.408366, 0.423485, -0.327366, -0.100809, 0.556817, -0.43903, 0.560008, -0.492887, -0.181643, 0.054598, -0.339145, 0.161238, 0.030859, -0.094949, -0.092954, -0.078212, -0.090159, -0.118301, 0.100452, -0.580052, 0.149313, 0.147023, 0.146967, 0.33331, 0.1244, 0.108577, 0.113, 0.10954, 0.112429, 0.111854]"
O=C1OC[C@]2(C)C(=C1)CC[C@@H]1[C@H]2CC[C@]2(C)[C@](O)(C)CC[C@@H]12,"[-0.555784, 0.619308, -0.299596, 0.011446, 0.07575, -0.377671, 0.169095, -0.379515, -0.170526, -0.15613, -0.020893, -0.041297, -0.151591, -0.165757, 0.083276, -0.36889, 0.34474, -0.582204, -0.439234, -0.22515, -0.153276, -0.042492, 0.083801, 0.064493, 0.119072, 0.117156, 0.117415, 0.151985, 0.101513, 0.098651, 0.07515, 0.081874, 0.052778, 0.049839, 0.07268, 0.073811, 0.074948, 0.076287, 0.113785, 0.099782, 0.107809, 0.377903, 0.117221, 0.114911, 0.12347, 0.081365, 0.083554, 0.072019, 0.069184, 0.053934]"
c1ccc(-c2nc3ccccn3c2CSc2nnnn2C2CC2)cc1,"[-0.102279, -0.093689, -0.124666, 0.05314, 0.120158, -0.495034, 0.291237, -0.191115, -0.069786, -0.163139, -0.003968, 0.006545, 0.012321, -0.174922, -0.037162, 0.178853, -0.320357, -0.082499, -0.157406, 0.071397, 0.064367, -0.228461, -0.245288, -0.131935, -0.085917, 0.105551, 0.1066, 0.114341, 0.147125, 0.117446, 0.130059, 0.112132, 0.128795, 0.134679, 0.09293, 0.129557, 0.131684, 0.128759, 0.132126, 0.094593, 0.103222]"
Cn1c(C2NC3(CCCC3)C(=O)N2CC2CC2)nc2ccccc12,"[-0.216086, -0.03546, 0.209911, 0.184672, -0.495784, 0.167903, -0.19401, -0.116657, -0.115646, -0.176313, 0.454484, -0.54403, -0.213661, -0.020091, -0.032761, -0.229106, -0.237557, -0.436077, 0.140482, -0.157044, -0.118748, -0.106635, -0.183378, 0.071938, 0.107647, 0.119317, 0.128772, 0.050628, 0.270219, 0.086464, 0.080721, 0.066671, 0.068748, 0.06478, 0.065573, 0.079392, 0.081017, 0.09306, 0.071132, 0.066592, 0.112047, 0.117459, 0.10791, 0.113049, 0.121445, 0.104766, 0.106962, 0.115282]"
CC(=N)NC[C@H]1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21,"[-0.450931, 0.523544, -0.789776, -0.410751, 0.006004, -0.032299, -0.154556, -0.119693, -0.164378, 0.078059, -0.137289, -0.105308, 1.040354, -0.587357, -0.588453, -0.099749, -0.081939, -0.089561, -0.071355, -0.085912, -0.08882, -0.088951, -0.141888, 0.050796, 0.128477, 0.137335, 0.13911, 0.299724, 0.285528, 0.072482, 0.05467, 0.066092, 0.076386, 0.073069, 0.074667, 0.07708, 0.085121, 0.091433, 0.11852, 0.118937, 0.114136, 0.110074, 0.113959, 0.120956, 0.115587, 0.116864]"
CC(c1ccco1)N(C1CC1)C1CCN(CC(F)(F)F)C1=O,"[-0.384928, 0.087576, 0.181179, -0.253992, -0.201427, -0.011436, -0.152311, -0.240489, 0.096777, -0.244772, -0.261207, 0.008018, -0.189182, -0.025127, -0.125842, -0.228463, 0.761069, -0.257956, -0.255715, -0.243565, 0.463053, -0.539641, 0.12165, 0.112582, 0.112617, 0.074738, 0.144314, 0.137635, 0.116471, 0.054285, 0.111434, 0.117077, 0.118849, 0.109134, 0.060964, 0.100761, 0.095785, 0.070281, 0.078549, 0.143197, 0.138054]"
COc1cc2c(cc1O)CN1Cc3c(cc(OC)c(OC)c3O)C2C1,"[-0.124106, -0.226156, 0.116744, -0.260764, 0.025645, 0.031727, -0.265277, 0.213397, -0.487676, -0.060702, -0.215034, -0.038123, -0.100603, 0.061632, -0.299364, 0.170549, -0.223125, -0.132061, -0.013581, -0.222743, -0.134945, 0.187626, -0.460844, -0.055536, -0.061071, 0.095201, 0.098032, 0.107163, 0.118538, 0.132292, 0.39288, 0.067643, 0.083777, 0.083619, 0.067173, 0.12588, 0.090267, 0.091785, 0.100192, 0.094353, 0.097972, 0.106599, 0.384213, 0.079792, 0.078518, 0.078503]"
Cc1ccc(C)c2c(O)c(CC(=O)O)c(C(F)(F)F)nc12,"[-0.367296, 0.100837, -0.149716, -0.153816, 0.127104, -0.386982, -0.138645, 0.284735, -0.461863, -0.044589, -0.329904, 0.693821, -0.521676, -0.565821, 0.013705, 0.738108, -0.23893, -0.25381, -0.231496, -0.345041, 0.164429, 0.121572, 0.118577, 0.122846, 0.115469, 0.112708, 0.117038, 0.136372, 0.127487, 0.391677, 0.139717, 0.138148, 0.425236]"
C[N+](C)=c1sc2c(O)c3sc(=[N+](C)C)sc3c(O)c2s1,"[-0.252775, 0.15099, -0.255142, 0.083332, 0.148056, -0.098604, 0.265325, -0.439968, -0.073778, 0.171442, 0.076132, 0.114352, -0.241333, -0.243363, 0.171839, -0.072196, 0.26348, -0.44338, -0.0933, 0.147244, 0.142721, 0.144313, 0.161007, 0.144683, 0.142043, 0.162115, 0.417299, 0.142968, 0.141693, 0.158871, 0.143331, 0.159876, 0.14185, 0.418878]"
CC1CN(c2nc3ccccc3[nH]c2=O)CC(C)O1,"[-0.39373, 0.229376, -0.122934, -0.122151, 0.20975, -0.409732, 0.141783, -0.154653, -0.113618, -0.09084, -0.200079, 0.15172, -0.358102, 0.465091, -0.539855, -0.109583, 0.2212, -0.391489, -0.338759, 0.117654, 0.117749, 0.118424, 0.030003, 0.107398, 0.077416, 0.119249, 0.105506, 0.107649, 0.123759, 0.337282, 0.083543, 0.093476, 0.031969, 0.117023, 0.119375, 0.119131]"
O=C1CCCCC1(CCc1ccncc1)CCc1ccncc1,"[-0.473033, 0.457293, -0.253357, -0.107068, -0.130592, -0.174156, 0.029997, -0.168867, -0.169288, 0.161491, -0.210727, 0.099138, -0.366078, 0.094564, -0.206114, -0.155706, -0.179573, 0.159558, -0.206918, 0.09619, -0.362683, 0.097317, -0.203019, 0.110157, 0.106273, 0.076691, 0.0754, 0.078287, 0.071769, 0.086829, 0.079358, 0.078578, 0.078225, 0.087558, 0.081389, 0.120414, 0.081807, 0.086348, 0.124418, 0.071941, 0.091304, 0.088637, 0.088271, 0.118602, 0.086095, 0.084167, 0.119112]"
CCCc1nc2oc3c(OC)ncnc3c2c2c1COC(C)(C)C2,"[-0.328845, -0.060203, -0.199816, 0.25496, -0.42638, 0.358739, -0.177788, 0.013154, 0.356884, -0.189793, -0.127014, -0.452576, 0.254665, -0.400869, 0.175223, -0.17729, 0.138622, -0.120376, 0.050286, -0.32556, 0.382173, -0.432979, -0.420401, -0.266387, 0.098425, 0.099803, 0.097589, 0.066899, 0.066759, 0.094923, 0.09748, 0.103077, 0.104952, 0.113345, 0.083992, 0.078439, 0.055967, 0.130198, 0.11617, 0.124571, 0.121196, 0.119886, 0.119832, 0.117668, 0.1104]"
C=C(c1c(Cl)ccc(Cl)c1O)n1ccnc1,"[-0.39507, 0.213389, -0.138132, 0.129054, -0.100948, -0.173838, -0.103773, 0.00405, -0.102315, 0.251658, -0.450746, -0.031373, -0.115493, -0.041147, -0.399072, 0.103268, 0.15846, 0.165818, 0.13628, 0.134362, 0.390515, 0.130103, 0.120721, 0.11423]"
Nc1cc(-n2cnc3ccccc23)nn1-c1ccc(F)cc1,"[-0.661485, 0.353699, -0.457799, 0.287376, -0.086121, 0.163626, -0.435946, 0.143067, -0.152613, -0.116688, -0.102175, -0.179624, 0.099297, -0.417741, 0.036267, 0.137046, -0.129189, -0.207988, 0.293146, -0.163849, -0.213317, -0.144873, 0.341338, 0.323201, 0.164004, 0.121082, 0.124197, 0.106334, 0.107751, 0.117622, 0.132774, 0.144294, 0.145357, 0.12793]"
COc1cc(Br)c2cc(C(=O)O)cc(O)c2c1OC,"[-0.135529, -0.21587, 0.163375, -0.227814, 0.082164, -0.100832, 0.04805, -0.160769, -0.033734, 0.647029, -0.554207, -0.541993, -0.238367, 0.306468, -0.486057, -0.114746, 0.103002, -0.209252, -0.141673, 0.093837, 0.09761, 0.108991, 0.151791, 0.102954, 0.422033, 0.145822, 0.364431, 0.104112, 0.104871, 0.114304]"
O=C1O[C@H]2[C@@H](O)/C1=C\C[C@H](C(=C)C)CC(=O)C[C@@H]1O[C@@](C)(CC1=O)C2,"[-0.525449, 0.568999, -0.31333, 0.139563, 0.157836, -0.552637, -0.193209, 0.01716, -0.165584, 0.004274, 0.175581, -0.411347, -0.378503, -0.296055, 0.518401, -0.478746, -0.312999, 0.109743, -0.339908, 0.365612, -0.436492, -0.368509, 0.473061, -0.450213, -0.285454, 0.070473, 0.069828, 0.380106, 0.105888, 0.101013, 0.09824, 0.048372, 0.136328, 0.135044, 0.123514, 0.124195, 0.116482, 0.119477, 0.115368, 0.123187, 0.123429, 0.074793, 0.131399, 0.129043, 0.130558, 0.150349, 0.151167, 0.108312, 0.111641]"
N=C1c2ccccc2C(=O)c2c(NCCN)ccc(O)c21,"[-0.606387, 0.312533, -0.013858, -0.111223, -0.082203, -0.082267, -0.097218, -0.050957, 0.409848, -0.446398, -0.158595, 0.202703, -0.38955, -0.01175, 0.032588, -0.694076, -0.164824, -0.181473, 0.302852, -0.484589, -0.144734, 0.301174, 0.112412, 0.11229, 0.112603, 0.116045, 0.279598, 0.051454, 0.064834, 0.073154, 0.061188, 0.279348, 0.276443, 0.123398, 0.137491, 0.358143]"
COc1ccc(Cc2nc(C(O)C(C)C)n(CCO)n2)cc1,"[-0.13221, -0.221642, 0.255664, -0.215221, -0.116991, 0.084979, -0.23982, 0.348177, -0.50621, 0.195782, 0.145974, -0.542627, 0.059902, -0.364923, -0.356735, 0.104607, -0.101498, 0.095777, -0.542256, -0.409342, -0.129833, -0.244384, 0.0947, 0.108131, 0.094667, 0.126373, 0.106129, 0.112987, 0.115784, 0.068015, 0.376569, 0.05952, 0.105028, 0.113033, 0.106029, 0.10665, 0.100685, 0.104956, 0.106032, 0.091387, 0.059879, 0.07103, 0.379641, 0.109905, 0.115697]"
O=C1CCC2(c3ccc(Cl)c(Cl)c3)OCCCN12,"[-0.570417, 0.536643, -0.253181, -0.204504, 0.345114, 0.000405, -0.109047, -0.132259, 0.087657, -0.108928, 0.094254, -0.103202, -0.169184, -0.34239, 0.083547, -0.193801, 0.013443, -0.269768, 0.121166, 0.124467, 0.09788, 0.113868, 0.114135, 0.13173, 0.13266, 0.054527, 0.062617, 0.083171, 0.109461, 0.072155, 0.077781]"
CCC(C)NC(=O)Nc1ccc2c(c1)CCN2S(C)(=O)=O,"[-0.321151, -0.135583, 0.223934, -0.397135, -0.512667, 0.677991, -0.596763, -0.475098, 0.237767, -0.210564, -0.178112, 0.12494, 0.048314, -0.234353, -0.172641, 0.005924, -0.31528, 1.210419, -0.532927, -0.588141, -0.594228, 0.098028, 0.100799, 0.102475, 0.072073, 0.072334, 0.058928, 0.113492, 0.11648, 0.109629, 0.296423, 0.304414, 0.121563, 0.120714, 0.135078, 0.103831, 0.095472, 0.07735, 0.079979, 0.178395, 0.192059, 0.185839]"
Cc1cc2c(cc1C(N)(CC(=O)O)C(C)C)OCCO2,"[-0.367769, 0.112313, -0.263621, 0.140978, 0.130979, -0.229693, -0.051229, 0.268839, -0.705714, -0.345229, 0.714771, -0.592819, -0.564979, 0.049724, -0.358293, -0.358453, -0.243175, 0.016303, 0.01448, -0.242022, 0.10915, 0.114742, 0.116562, 0.129055, 0.117106, 0.286185, 0.300498, 0.125915, 0.117324, 0.422481, 0.058501, 0.110466, 0.10446, 0.102746, 0.102904, 0.106966, 0.111052, 0.073815, 0.093809, 0.094196, 0.076676]"
NCc1cnc(-c2ccc(Br)cc2)nc1,"[-0.693449, 0.038638, -0.003957, 0.108325, -0.402068, 0.355913, -0.007716, -0.085001, -0.144627, 0.122957, -0.145582, -0.143683, -0.086917, -0.400607, 0.087223, 0.291796, 0.291363, 0.079714, 0.053868, 0.093339, 0.110072, 0.134053, 0.132912, 0.112095, 0.101338]"
Cc1ccc(S(=O)(=O)N2C3C=CC(C3)C2C(=O)O)cc1,"[-0.384189, 0.185222, -0.153681, -0.078684, -0.12555, 1.089977, -0.55571, -0.559048, -0.343336, 0.13345, -0.148031, -0.130795, 0.005803, -0.222403, -0.033367, 0.651509, -0.541264, -0.560594, -0.075142, -0.150396, 0.128157, 0.12317, 0.122908, 0.119857, 0.119656, 0.084316, 0.13054, 0.123414, 0.094805, 0.106074, 0.089136, 0.091436, 0.424645, 0.119074, 0.119043]"
C=CCn1nnc(S(=O)(=O)c2ccc(Cl)cc2)c1N,"[-0.316404, -0.059846, -0.038897, 0.024863, -0.146162, -0.186404, -0.237444, 1.062305, -0.590096, -0.56075, -0.10934, -0.055793, -0.154804, 0.174479, -0.125429, -0.151324, -0.049727, 0.330755, -0.63181, 0.142881, 0.141523, 0.110663, 0.09888, 0.118307, 0.123943, 0.13989, 0.141448, 0.122743, 0.351563, 0.329986]"
S=c1n(-c2c(OC)cccc2)nnn1-c1ccccc1,"[-0.470179, 0.23875, 0.040673, 0.027857, 0.206496, -0.195503, -0.123236, -0.222761, -0.053074, -0.117426, -0.128844, -0.099889, -0.096912, 0.029142, 0.155941, -0.161918, -0.076535, -0.093854, -0.075945, -0.157117, 0.101167, 0.110839, 0.098549, 0.126409, 0.111893, 0.10875, 0.130242, 0.125593, 0.112661, 0.109173, 0.114105, 0.124954]"
CN(Cc1cccs1)C1CC2(CCN(Cc3nccn3C)CC2)C1,"[-0.222078, -0.192449, -0.069794, 0.012265, -0.177799, -0.116528, -0.203952, 0.048953, 0.129912, -0.254122, 0.176916, -0.193533, -0.020594, -0.17422, -0.112595, 0.240867, -0.468765, -0.052042, -0.159863, 0.046873, -0.22455, -0.02295, -0.201343, -0.258929, 0.098274, 0.072653, 0.098195, 0.088395, 0.07921, 0.123708, 0.121337, 0.148927, 0.018036, 0.082286, 0.092458, 0.078665, 0.076333, 0.040904, 0.069593, 0.091096, 0.081171, 0.111552, 0.127029, 0.104948, 0.104341, 0.117529, 0.046925, 0.054806, 0.087021, 0.078968, 0.082111, 0.093853]"
Cc1ccc(O)c(C2NC(C(=O)O)CC3=c4ccccc4=NC23)c1,"[-0.36466, 0.131763, -0.150947, -0.214653, 0.270378, -0.524613, -0.076955, 0.132091, -0.452407, 0.030442, 0.645854, -0.550025, -0.540992, -0.204443, 0.076694, -0.052679, -0.099927, -0.111019, -0.052372, -0.176223, 0.256503, -0.461037, 0.038969, -0.179246, 0.111308, 0.110692, 0.110999, 0.100542, 0.121563, 0.353086, 0.064688, 0.275681, 0.064609, 0.430842, 0.119072, 0.109915, 0.1101, 0.109195, 0.111883, 0.126486, 0.10558, 0.093263]"
Clc1oc(/C=C(\C#N)C(=O)NCc2ccc(OC)cc2)cc1,"[-0.041689, 0.279626, -0.170102, 0.198744, -0.098757, -0.109652, 0.287746, -0.446509, 0.516841, -0.555943, -0.403185, -0.004695, 0.038727, -0.112138, -0.239011, 0.258087, -0.218488, -0.130662, -0.214745, -0.130961, -0.166702, -0.253066, 0.147486, 0.294566, 0.092882, 0.080305, 0.114406, 0.117283, 0.108902, 0.095372, 0.09506, 0.125558, 0.106757, 0.165302, 0.172656]"
COc1ccc(N2CC[N+]3(CCNCC3)CC2)cc1,"[-0.130877, -0.21439, 0.256241, -0.195253, -0.164584, 0.131607, -0.218178, -0.051411, -0.086214, 0.158764, -0.091407, -0.014317, -0.426554, -0.013644, -0.094225, -0.090823, -0.046545, -0.147809, -0.226813, 0.096137, 0.113603, 0.096831, 0.132442, 0.117291, 0.089723, 0.08434, 0.114189, 0.121979, 0.113837, 0.109182, 0.059218, 0.110413, 0.267836, 0.059159, 0.108448, 0.110533, 0.117235, 0.113494, 0.110118, 0.112195, 0.066615, 0.118192, 0.12342]"
CC(N)c1nc(-c2c(F)cccc2C(F)(F)F)no1,"[-0.382251, 0.16525, -0.697287, 0.371415, -0.482608, 0.299234, -0.08753, 0.291898, -0.137048, -0.20665, -0.035211, -0.111516, -0.118383, 0.762797, -0.251081, -0.243495, -0.244688, -0.246246, -0.070691, 0.12423, 0.123222, 0.125283, 0.056346, 0.299117, 0.291547, 0.153174, 0.122997, 0.128174]"
COC(=O)c1ncc(Br)nc1Br,"[-0.126749, -0.236806, 0.555068, -0.493197, 0.03161, -0.22007, 0.018737, 0.227832, -0.076062, -0.299942, 0.197989, -0.049033, 0.114071, 0.111522, 0.118495, 0.126533]"
Cc1nn(C)c(C)c1C1CC(=O)Nc2c1c(=O)[nH]n2C1CCCCC1,"[-0.370074, 0.190593, -0.427274, 0.152624, -0.242613, 0.128006, -0.387739, -0.196871, 0.096139, -0.300646, 0.609047, -0.544106, -0.428509, 0.26707, -0.285198, 0.498321, -0.55369, -0.371931, -0.089136, 0.11037, -0.189973, -0.122208, -0.127585, -0.121147, -0.169189, 0.116015, 0.130506, 0.120143, 0.13237, 0.112188, 0.113608, 0.127573, 0.132799, 0.124312, 0.074326, 0.132242, 0.139277, 0.322649, 0.296888, 0.049106, 0.085609, 0.075685, 0.071697, 0.069295, 0.070047, 0.068521, 0.074878, 0.071512, 0.084813, 0.07966]"
CC1(C)CC2CC(C)(CN2C2N=c3ccccc3=NC2=O)C1,"[-0.388432, 0.243221, -0.389725, -0.228671, 0.125862, -0.2484, 0.188745, -0.382957, -0.091161, -0.231527, 0.086464, -0.319141, 0.203678, -0.1476, -0.071958, -0.023275, -0.179644, 0.271245, -0.435928, 0.518559, -0.466892, -0.233967, 0.102642, 0.099279, 0.10115, 0.10609, 0.099331, 0.104302, 0.075625, 0.081217, 0.052595, 0.096725, 0.088551, 0.10845, 0.106425, 0.108498, 0.072746, 0.075243, 0.069366, 0.126831, 0.119683, 0.116435, 0.135333, 0.075336, 0.079654]"
O=c1[nH]c(N2CCOCC2)nc2nccc(C3CC3)c12,"[-0.536691, 0.567603, -0.459352, 0.496228, -0.20614, -0.067156, 0.043129, -0.302983, 0.047263, -0.060934, -0.543217, 0.398141, -0.416486, 0.140688, -0.233962, 0.164276, -0.051159, -0.24162, -0.212709, -0.244239, 0.329834, 0.098467, 0.078093, 0.058677, 0.080485, 0.051622, 0.080698, 0.096232, 0.07612, 0.089741, 0.12339, 0.102916, 0.110463, 0.114907, 0.114199, 0.113478]"
OC1(CCCC)c2c(cccc2)N2C1=NCC(C)(C)C2,"[-0.545701, 0.25182, -0.221017, -0.114414, -0.072717, -0.327618, -0.064799, 0.146705, -0.203734, -0.082693, -0.143044, -0.094079, -0.159385, 0.247163, -0.448194, -0.025312, 0.184843, -0.388964, -0.382881, -0.058661, 0.374384, 0.083664, 0.093156, 0.071039, 0.065979, 0.063616, 0.062599, 0.096962, 0.097675, 0.093928, 0.115349, 0.104539, 0.102774, 0.109146, 0.07517, 0.076196, 0.105735, 0.114939, 0.111312, 0.108389, 0.10863, 0.11107, 0.082566, 0.073862]"
COc1c(O)cc2oc(Oc3ccc(O)cc3)cc(=O)c2c1O,"[-0.134711, -0.211483, -0.038506, 0.28359, -0.454895, -0.39671, 0.291965, -0.22324, 0.469001, -0.249889, 0.219011, -0.16682, -0.19738, 0.314298, -0.508832, -0.236337, -0.166514, -0.481813, 0.478245, -0.521955, -0.275072, 0.260736, -0.431821, 0.091297, 0.108222, 0.095439, 0.406572, 0.158674, 0.134791, 0.134561, 0.407814, 0.129198, 0.139692, 0.180857, 0.392015]"
CCC(CC)(NC(=O)c1ccccc1)C(C)C(=O)O,"[-0.326706, -0.167772, 0.247864, -0.156825, -0.32578, -0.44801, 0.543101, -0.593673, -0.018184, -0.123444, -0.086698, -0.100608, -0.089971, -0.113441, -0.143578, -0.336523, 0.674856, -0.545608, -0.555065, 0.101565, 0.102667, 0.116496, 0.090227, 0.087503, 0.072152, 0.079652, 0.10762, 0.102298, 0.102432, 0.287312, 0.116219, 0.104556, 0.105183, 0.108163, 0.113446, 0.099645, 0.107605, 0.118693, 0.122964, 0.419668]"
N#CC1(C#N)CO[C@@]23CCCCC[C@@H]2[C@]1(C#N)C(=N)O3,"[-0.358737, 0.254076, 0.048621, 0.249981, -0.35081, 0.022016, -0.300253, 0.416587, -0.234799, -0.109364, -0.127421, -0.12239, -0.136596, -0.134155, -0.041592, 0.273907, -0.374624, 0.469599, -0.655683, -0.333255, 0.119594, 0.096173, 0.116521, 0.109237, 0.079363, 0.075512, 0.070792, 0.07357, 0.080859, 0.076608, 0.094781, 0.095646, 0.106852, 0.349386]"
s1c(-c2c3c(n(C)c2)C(=O)C=C(N)C3=O)nc(C(=O)N)c1,"[0.121718, 0.161989, -0.025288, -0.169312, -0.005635, 0.106039, -0.22639, -0.080674, 0.412659, -0.490997, -0.408807, 0.244371, -0.580591, 0.379801, -0.423719, -0.368294, 0.064706, 0.580823, -0.586554, -0.684177, -0.224071, 0.12791, 0.128961, 0.12775, 0.133862, 0.1473, 0.331919, 0.344012, 0.329454, 0.354616, 0.176619]"
N#Cc1nc(CN)sc1-c1c(F)cccc1Cl,"[-0.415023, 0.269971, 0.115464, -0.374496, 0.200331, 0.008808, -0.65303, 0.064494, -0.034541, -0.114979, 0.286645, -0.145313, -0.233741, -0.027787, -0.17913, 0.141516, -0.091878, 0.084972, 0.105511, 0.292263, 0.292497, 0.148555, 0.12151, 0.137381]"
O=c1c2c(oc3c1c1c(cc3)OC(C3(CO)OC3)C1)cccc2O,"[-0.467933, 0.429409, -0.263652, 0.276827, -0.196041, 0.219284, -0.170449, 0.021813, 0.197772, -0.167786, -0.196705, -0.270331, 0.147545, 0.134913, 0.037155, -0.537537, -0.296961, -0.09217, -0.222629, -0.261944, -0.015776, -0.295524, 0.354441, -0.468219, 0.136466, 0.139584, 0.069288, 0.087941, 0.063714, 0.373535, 0.103877, 0.111637, 0.117021, 0.113991, 0.135382, 0.113726, 0.129619, 0.408718]"
FC(F)(F)C(=O)NNC(=O)c1c(C)nn(-c2ccccc2)c1C,"[-0.229256, 0.672686, -0.228709, -0.21989, 0.349879, -0.440281, -0.250759, -0.303792, 0.546885, -0.529131, -0.309932, 0.248699, -0.393282, -0.36936, 0.08176, 0.154064, -0.16206, -0.076941, -0.103002, -0.076724, -0.170195, 0.213687, -0.394939, 0.306421, 0.280656, 0.143362, 0.132834, 0.132349, 0.123131, 0.111932, 0.10769, 0.110295, 0.122147, 0.145905, 0.133388, 0.14048]"
Cc1nn(CCO)c(NC2CCCC(C3CC3)C2)c1C,"[-0.369519, 0.196009, -0.448228, 0.045521, -0.079792, 0.097026, -0.527394, 0.182586, -0.458864, 0.173931, -0.190131, -0.114077, -0.155787, 0.03068, -0.032255, -0.238637, -0.252153, -0.219351, -0.137173, -0.31514, 0.118572, 0.127039, 0.116013, 0.103045, 0.085956, 0.054963, 0.075275, 0.379721, 0.251246, 0.048077, 0.078919, 0.075712, 0.065192, 0.064129, 0.06914, 0.072641, 0.048197, 0.071693, 0.105806, 0.104698, 0.105044, 0.106519, 0.07718, 0.082894, 0.111739, 0.100352, 0.112986]"
Clc1c(CN2OC(=O)C(C)(C)C2=O)cccc1,"[-0.115513, 0.103953, 0.01929, -0.078079, -0.042324, -0.224843, 0.549731, -0.472788, -3e-05, -0.353733, -0.357084, 0.436105, -0.467954, -0.129299, -0.102489, -0.079537, -0.157165, 0.113034, 0.107788, 0.135527, 0.13308, 0.125797, 0.133864, 0.12614, 0.131658, 0.116131, 0.109073, 0.112908, 0.12676]"
COc1ccc(C2(C(C)=O)Cc3ccccc3C2)cc1,"[-0.132976, -0.21777, 0.256001, -0.238803, -0.118017, 0.029893, 0.003162, 0.506305, -0.484136, -0.474386, -0.211254, 0.068631, -0.150314, -0.10984, -0.113872, -0.153536, 0.058981, -0.207911, -0.113038, -0.212777, 0.096066, 0.095414, 0.108839, 0.119299, 0.108607, 0.149484, 0.156638, 0.137495, 0.098609, 0.096392, 0.109201, 0.101727, 0.101262, 0.110504, 0.095106, 0.099763, 0.102804, 0.128448]"
O=C(CC1CCCCO1)Nc1cncnc1-n1cccn1,"[-0.517484, 0.59078, -0.34185, 0.214038, -0.206678, -0.114552, -0.174824, 0.068937, -0.324661, -0.400279, 0.11077, 0.057406, -0.367408, 0.240316, -0.404199, 0.230523, 0.125112, -0.047875, -0.227724, 0.018149, -0.287199, 0.124409, 0.136043, 0.031688, 0.084732, 0.088285, 0.069678, 0.072201, 0.078384, 0.079728, 0.062344, 0.041441, 0.267154, 0.115843, 0.087562, 0.137314, 0.155652, 0.126246]"
Cc1ccc(S(=O)(=O)NN=Cc2cccn[n+]2[O-])cc1,"[-0.386411, 0.200161, -0.153858, -0.058948, -0.129869, 1.14709, -0.565849, -0.584045, -0.379564, -0.117267, -0.020973, 0.060038, -0.082546, -0.146668, 0.080635, -0.292433, 0.434235, -0.482756, -0.064584, -0.155427, 0.125291, 0.132107, 0.126094, 0.123876, 0.125172, 0.323854, 0.111641, 0.132006, 0.135459, 0.114981, 0.125498, 0.123058]"
COC(=O)c1oc2cccc(Br)c2c1O,"[-0.127516, -0.248321, 0.546248, -0.528918, -0.075674, -0.170424, 0.248827, -0.194628, -0.050327, -0.163731, 0.105657, -0.088403, -0.173139, 0.244559, -0.415014, 0.104362, 0.111518, 0.104121, 0.147871, 0.118239, 0.128901, 0.375792]"
C=C(CC)CCO[P@@](=O)(O)OP(=O)(O)O,"[-0.436058, 0.167625, -0.126963, -0.325892, -0.208767, 0.106985, -0.461163, 1.591778, -0.849486, -0.692279, -0.696453, 1.66268, -0.833683, -0.722155, -0.695442, 0.137294, 0.139178, 0.083808, 0.077367, 0.106672, 0.101817, 0.102567, 0.103972, 0.088236, 0.079084, 0.082987, 0.48379, 0.476922, 0.455578]"
S1c2c(cccc2)N/C1=C(/C#N)c1nc(N2CCOCC2)ncc1,"[0.04865, -0.036416, 0.190805, -0.187099, -0.085924, -0.111234, -0.117247, -0.307607, 0.180382, -0.212119, 0.291286, -0.482295, 0.310296, -0.47206, 0.47486, -0.164677, -0.070257, 0.035343, -0.298394, 0.034079, -0.067322, -0.456453, 0.17027, -0.31459, 0.131336, 0.112296, 0.112947, 0.127355, 0.315304, 0.083902, 0.090302, 0.054587, 0.080923, 0.054744, 0.08217, 0.082893, 0.095833, 0.089492, 0.133636]"
NC[C@@]1(CCO)C[C@@H]2CC[C@H](C1)N2Cc1ccccc1,"[-0.689936, 0.004335, 0.128331, -0.244376, 0.129918, -0.560641, -0.228536, 0.121858, -0.181645, -0.187331, 0.130517, -0.23226, -0.252731, -0.072129, 0.087841, -0.16083, -0.095546, -0.113254, -0.097012, -0.134227, 0.279962, 0.280383, 0.056775, 0.063759, 0.0699, 0.081881, 0.041096, 0.059696, 0.368225, 0.075262, 0.078403, 0.050589, 0.080497, 0.072535, 0.073085, 0.079459, 0.048941, 0.074713, 0.073734, 0.07702, 0.057483, 0.104191, 0.099044, 0.100515, 0.1007, 0.099806]"
CC1=NC(C)CNc2c1c(=O)n(-c1ccccc1)c1ccccc21,"[-0.40135, 0.333461, -0.469369, 0.182268, -0.3861, -0.042962, -0.306848, 0.255146, -0.314905, 0.490633, -0.537692, -0.21456, 0.188528, -0.161223, -0.085254, -0.102164, -0.088403, -0.149291, 0.186924, -0.191372, -0.062416, -0.131894, -0.11046, -0.098882, 0.128006, 0.121427, 0.107018, 0.052036, 0.112082, 0.10246, 0.111761, 0.090883, 0.090647, 0.296836, 0.123456, 0.106279, 0.105423, 0.107874, 0.125234, 0.111784, 0.110742, 0.109729, 0.104505]"
Nc1c(O)[nH]c(Cc2ccccc2Cl)nc1=O,"[-0.644817, -0.116257, 0.413362, -0.471473, -0.406916, 0.43409, -0.267837, 0.048829, -0.138714, -0.098575, -0.079346, -0.153661, 0.088455, -0.088665, -0.544217, 0.513093, -0.562137, 0.304135, 0.302309, 0.396281, 0.327697, 0.137799, 0.136236, 0.118805, 0.109889, 0.111906, 0.129731]"
FC1(F)C(n2c(=O)nc(N)cc2)OC2(CO)C1OC2,"[-0.20165, 0.446819, -0.219844, 0.151297, -0.18308, 0.647363, -0.583148, -0.612126, 0.532768, -0.643908, -0.362572, 0.117446, -0.328032, 0.189327, 0.023872, -0.519086, -0.032508, -0.280714, -0.034509, 0.100116, 0.350467, 0.356615, 0.154302, 0.100679, 0.070369, 0.087405, 0.373196, 0.115214, 0.094066, 0.089856]"
CN1CCCC[C@H]1c1ccc(C2(C(=N)N)CC2)cc1,"[-0.231349, -0.187027, -0.027535, -0.153893, -0.112423, -0.18771, 0.080375, 0.04792, -0.143338, -0.134729, 0.054898, 0.010636, 0.506853, -0.766896, -0.709694, -0.230083, -0.241237, -0.150967, -0.130197, 0.095977, 0.097324, 0.07293, 0.064646, 0.055315, 0.074153, 0.067749, 0.068051, 0.063016, 0.077965, 0.077482, 0.057412, 0.10551, 0.108748, 0.302772, 0.318684, 0.333259, 0.111678, 0.117735, 0.115758, 0.120007, 0.105838, 0.094389]"
O(c1c(OC)cc2c(c1)C(c1ccc(N)cc1)=Nn1c(nnc1)C2)C,"[-0.194954, 0.148043, 0.165367, -0.177597, -0.134145, -0.276698, 0.095334, -0.05175, -0.209763, 0.198681, -0.032159, -0.086998, -0.235285, 0.321974, -0.673381, -0.237023, -0.091791, -0.307678, 0.090564, 0.237495, -0.331002, -0.277693, 0.040996, -0.229962, -0.132364, 0.103313, 0.112156, 0.100605, 0.128451, 0.128709, 0.107112, 0.1241, 0.341029, 0.332484, 0.122846, 0.107592, 0.138941, 0.134052, 0.118173, 0.091898, 0.093354, 0.096971]"
Clc1c2c(ccc1)C(=O)N(C1CCCC1)CC(=O)S2,"[-0.107803, 0.122906, -0.022186, -0.047788, -0.102064, -0.065354, -0.138936, 0.465007, -0.539186, -0.193718, 0.138042, -0.184002, -0.123746, -0.116396, -0.179936, -0.14163, 0.411824, -0.39987, -0.083467, 0.125434, 0.120083, 0.132322, 0.069257, 0.084949, 0.084164, 0.071675, 0.063201, 0.071667, 0.068042, 0.080556, 0.08455, 0.130206, 0.1222]"
COc1ccc(OC)c(C2CCCN2c2cc(=O)[nH]c(=O)[nH]2)c1,"[-0.127447, -0.224261, 0.242858, -0.222118, -0.193989, 0.180744, -0.223868, -0.127657, -0.04343, 0.103396, -0.162413, -0.127991, -0.025347, -0.163685, 0.387974, -0.52636, 0.604311, -0.599033, -0.497296, 0.7093, -0.625958, -0.463357, -0.237876, 0.107536, 0.092684, 0.094879, 0.121994, 0.12503, 0.092047, 0.098759, 0.108872, 0.069076, 0.087721, 0.095912, 0.088602, 0.08059, 0.07663, 0.068447, 0.151849, 0.345562, 0.33457, 0.122742]"
COC(=O)C(C#N)CC1=[N+](C)c2ccccc2C1(C)C,"[-0.125254, -0.232861, 0.584753, -0.481159, -0.117241, 0.291314, -0.397431, -0.234834, 0.246561, 0.090014, -0.24377, 0.084671, -0.154702, -0.064895, -0.072394, -0.104695, -0.017482, 0.134424, -0.383362, -0.376489, 0.125287, 0.114211, 0.118184, 0.139721, 0.143968, 0.151052, 0.151052, 0.154558, 0.147859, 0.135473, 0.121447, 0.123433, 0.129678, 0.131722, 0.12959, 0.146735, 0.132632, 0.146579, 0.131651]"
CC1Oc2ccc(-c3nonc3N)cc2N(C)C1=O,"[-0.379779, 0.131005, -0.243704, 0.177011, -0.190541, -0.130699, 0.049271, 0.048437, -0.224022, 0.05929, -0.341196, 0.322006, -0.631032, -0.202695, 0.068981, -0.088702, -0.216019, 0.43901, -0.512455, 0.126945, 0.124973, 0.126692, 0.073457, 0.14043, 0.115142, 0.329284, 0.343758, 0.123223, 0.11713, 0.115066, 0.129733]"
N#Cc1cnc(CSc2ccc(Cl)cc2)s1,"[-0.418322, 0.289487, -0.059754, 0.04685, -0.339024, 0.229063, -0.212787, -0.105582, 0.053769, -0.106909, -0.147398, 0.158432, -0.137284, -0.153601, -0.110016, 0.081337, 0.138169, 0.139587, 0.137514, 0.121458, 0.132844, 0.136214, 0.125955]"
CN(C)C1(CCCc2ccc(C(C)(C)C)cc2)COC1,"[-0.219679, -0.181096, -0.228019, 0.15933, -0.196036, -0.119302, -0.174269, 0.103301, -0.158875, -0.147519, 0.046158, 0.226945, -0.380313, -0.380234, -0.384165, -0.138974, -0.157739, -0.011735, -0.314628, -0.024146, 0.101636, 0.10299, 0.078634, 0.098704, 0.078088, 0.103104, 0.083377, 0.08236, 0.064595, 0.071773, 0.080309, 0.084566, 0.100677, 0.102, 0.107787, 0.104716, 0.107435, 0.107108, 0.104704, 0.107349, 0.107393, 0.107242, 0.110552, 0.09847, 0.105529, 0.069585, 0.071056, 0.068885, 0.070371]"
c1ccc(Cn2nnc(C3(c4ccccc4)CCOCC3)n2)cc1,"[-0.097338, -0.090355, -0.139967, 0.071582, -0.102749, 0.259155, -0.140442, -0.287757, 0.250467, 0.061275, 0.053453, -0.136414, -0.089902, -0.106115, -0.092431, -0.142048, -0.219971, 0.068585, -0.305931, 0.071433, -0.221108, -0.345769, -0.141258, -0.092393, 0.106005, 0.108116, 0.107691, 0.121726, 0.115764, 0.105812, 0.104779, 0.102325, 0.103934, 0.104508, 0.091428, 0.099619, 0.044161, 0.071102, 0.043327, 0.073971, 0.094503, 0.098801, 0.111182, 0.107244]"
Cc1c(Cn2ccnc2-c2nccn2C)oc2ccccc12,"[-0.334405, -0.005759, 0.13208, -0.092648, 0.015374, -0.124952, -0.048856, -0.409663, 0.179931, 0.17068, -0.398683, -0.048934, -0.147537, 0.073767, -0.225555, -0.221478, 0.207259, -0.204519, -0.093368, -0.126351, -0.118269, -0.05766, 0.118231, 0.119351, 0.116166, 0.112079, 0.110085, 0.132629, 0.119531, 0.117088, 0.134368, 0.123023, 0.112868, 0.114683, 0.13534, 0.104228, 0.102349, 0.107523]"
C=CCn1c2c(c(C)c1C(=O)NCCC)CCCC2,"[-0.340173, -0.042677, -0.026518, -0.032607, 0.065007, -0.103166, 0.006601, -0.33881, -0.112275, 0.532594, -0.592022, -0.417031, 0.01244, -0.104247, -0.325779, -0.125062, -0.124363, -0.111481, -0.171412, 0.132259, 0.135784, 0.103849, 0.088862, 0.083217, 0.11253, 0.108964, 0.112885, 0.310451, 0.073923, 0.066576, 0.071216, 0.068619, 0.099589, 0.100977, 0.102825, 0.074801, 0.066429, 0.066916, 0.071015, 0.070379, 0.069597, 0.077657, 0.081662]"
CN1CCC2(CC1)SC(c1ccccc1F)c1ccccc12,"[-0.234843, -0.191677, -0.012254, -0.202978, 0.13784, -0.206849, -0.024319, -0.198622, -0.020734, -0.050759, -0.111239, -0.120444, -0.073466, -0.22919, 0.246132, -0.153295, 0.039186, -0.134613, -0.100526, -0.09981, -0.127643, 0.006975, 0.072697, 0.10176, 0.096695, 0.059813, 0.046747, 0.097017, 0.092124, 0.082979, 0.091112, 0.07803, 0.060386, 0.095285, 0.106198, 0.108654, 0.108673, 0.139826, 0.114912, 0.106485, 0.106588, 0.097147]"
Cn1cc(SC(CN)c2ccccc2F)cn1,"[-0.252494, 0.227299, -0.123799, -0.055933, -0.159254, -0.016817, 0.055778, -0.675713, -0.056539, -0.105057, -0.116411, -0.0684, -0.22465, 0.249536, -0.161043, -0.042837, -0.335423, 0.134346, 0.121022, 0.116842, 0.140262, 0.083677, 0.068858, 0.042914, 0.2865, 0.286345, 0.105115, 0.106445, 0.10759, 0.136422, 0.125418]"
NC(CCc1c(F)c(F)c(F)c(F)c1F)C(=O)O,"[-0.703759, 0.07602, -0.179325, -0.135738, -0.09736, 0.144601, -0.108585, 0.061521, -0.096, 0.099514, -0.092244, 0.063638, -0.097458, 0.148214, -0.107075, 0.653758, -0.54842, -0.549408, 0.292827, 0.29344, 0.0808, 0.091435, 0.090636, 0.097035, 0.092911, 0.429024]"
C[S+](O)c1ccc(C(=O)c2ccc3n2CCC3C(=O)O)cc1,"[-0.477875, 0.732779, -0.500789, -0.082266, -0.089397, -0.088904, 0.033026, 0.358475, -0.473895, -0.042362, -0.175045, -0.24216, 0.156967, 0.008156, -0.020588, -0.149071, -0.161746, 0.675996, -0.555833, -0.550916, -0.087995, -0.084195, 0.207175, 0.203377, 0.196791, 0.464212, 0.127983, 0.131352, 0.125162, 0.149779, 0.093435, 0.089537, 0.10254, 0.105285, 0.12448, 0.42711, 0.139404, 0.130017]"
CC(C)NC(=S)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12,"[-0.39112, 0.258042, -0.395797, -0.332893, 0.386705, -0.580008, -0.171428, -0.11991, -0.100065, 0.414807, -0.442349, -0.35809, 0.192747, -0.17398, -0.114959, 0.035117, 0.582894, -0.395751, -0.407189, -0.130222, -0.013515, 0.11883, 0.113429, 0.117757, 0.058118, 0.121215, 0.118476, 0.124033, 0.309175, 0.419287, 0.361243, 0.140722, 0.130243, 0.124436]"
Cc1cc(C)c2c(c1Br)OCCC(=O)N2,"[-0.366368, 0.12739, -0.239678, 0.087888, -0.370781, 0.048729, 0.135748, -0.06405, -0.106105, -0.231592, 0.091038, -0.305629, 0.583631, -0.576668, -0.40513, 0.12465, 0.119244, 0.118075, 0.116888, 0.122278, 0.132407, 0.121586, 0.087739, 0.071362, 0.138722, 0.137061, 0.301564]"
Cc1nc2ccccc2c(NCCCN(C)C)c1[N+](=O)[O-],"[-0.401914, 0.324703, -0.46251, 0.223694, -0.168016, -0.063745, -0.115809, -0.10056, -0.074258, 0.248372, -0.280605, 0.016909, -0.193562, -0.029778, -0.135055, -0.231324, -0.228623, -0.194115, 0.595076, -0.408615, -0.46023, 0.123085, 0.131716, 0.137346, 0.126288, 0.111492, 0.110341, 0.092906, 0.29833, 0.076892, 0.085983, 0.095529, 0.084512, 0.050407, 0.072784, 0.0744, 0.09627, 0.100008, 0.10177, 0.096352, 0.073558]"
s1nnc(-c2ccc(OC)cc2)c1N1C(=O)c2c(cccc2)C1=O,"[0.124193, -0.161451, -0.123835, 0.063869, 0.018449, -0.084652, -0.207138, 0.268778, -0.214222, -0.128505, -0.236858, -0.100013, 0.066034, -0.260057, 0.506221, -0.45379, -0.067276, -0.066669, -0.067187, -0.069719, -0.073884, -0.071241, 0.499819, -0.435854, 0.113054, 0.13216, 0.094962, 0.096125, 0.109885, 0.120576, 0.114214, 0.126036, 0.118415, 0.119733, 0.129828]"
Cc1sc(N(CC(=O)O)c2ccccc2)nc1-c1ccccc1,"[-0.341762, -0.002228, -0.044992, 0.272284, -0.172506, -0.163633, 0.679045, -0.53177, -0.560955, 0.160871, -0.177142, -0.084576, -0.100556, -0.083166, -0.157834, -0.447645, 0.10587, 0.055967, -0.126717, -0.099101, -0.108409, -0.096009, -0.137927, 0.124554, 0.119604, 0.122251, 0.138854, 0.12391, 0.422324, 0.126653, 0.108846, 0.106501, 0.107398, 0.130266, 0.108463, 0.105721, 0.103549, 0.103666, 0.110332]"
Cc1nc2sc3c(=O)[nH]nnc3c2c(C)c1Br,"[-0.411594, 0.313647, -0.378014, 0.160749, 0.105672, -0.175655, 0.512484, -0.535806, -0.23764, -0.009701, -0.20623, 0.166766, -0.098078, 0.179889, -0.380023, -0.074486, -0.076947, 0.141487, 0.136042, 0.135102, 0.342486, 0.134501, 0.121803, 0.133545]"
N=C(N)CC(=O)OC1CN(C(c2ccccc2)c2ccccc2)C1,"[-0.778426, 0.560357, -0.698404, -0.402611, 0.652108, -0.529387, -0.313046, 0.189271, -0.104109, -0.213868, 0.032307, 0.065624, -0.153698, -0.091647, -0.114395, -0.088793, -0.138321, 0.062342, -0.152263, -0.093527, -0.110751, -0.093512, -0.131633, -0.119581, 0.306621, 0.338563, 0.318909, 0.16129, 0.14832, 0.063404, 0.083307, 0.095097, 0.043053, 0.103251, 0.102934, 0.10226, 0.100822, 0.101602, 0.104035, 0.10284, 0.102497, 0.10319, 0.104031, 0.092081, 0.087852]"
Cc1cccc2c1C(NC(=O)c1cccc3ccnn13)C(=O)N2,"[-0.370851, 0.152359, -0.20237, -0.070939, -0.226086, 0.199946, -0.123532, 0.03048, -0.399978, 0.505462, -0.545324, 0.012554, -0.140703, -0.080382, -0.148753, 0.144308, -0.311067, 0.02183, -0.32075, 0.164571, 0.535223, -0.526618, -0.431551, 0.122521, 0.122667, 0.121818, 0.109534, 0.102573, 0.125731, 0.11994, 0.283247, 0.13765, 0.121639, 0.138443, 0.155253, 0.125905, 0.34525]"
COc1cccc(F)c1-c1nc(C)c(CCO)s1,"[-0.132599, -0.192698, 0.263697, -0.268912, -0.025923, -0.272712, 0.296531, -0.147725, -0.210651, 0.197408, -0.397553, 0.210199, -0.377089, -0.058253, -0.16947, 0.125376, -0.557656, -0.019966, 0.101183, 0.100254, 0.113438, 0.124365, 0.115017, 0.142445, 0.122365, 0.132007, 0.12391, 0.09975, 0.104574, 0.04227, 0.043459, 0.37296]"
O=C(Nc1ccc(OC)cc1)[C@H]1C(=NO)Oc2c(cccc2)C1,"[-0.556713, 0.558735, -0.448762, 0.189596, -0.148128, -0.230646, 0.260661, -0.213208, -0.130719, -0.199244, -0.150812, -0.201233, 0.354946, -0.303169, -0.362173, -0.213843, 0.214267, -0.005738, -0.130438, -0.129014, -0.082105, -0.201594, -0.159323, 0.316606, 0.125294, 0.121235, 0.095049, 0.112123, 0.095329, 0.131955, 0.124973, 0.114914, 0.387092, 0.11173, 0.105453, 0.106678, 0.136976, 0.092442, 0.110811]"
COCC1=CC(O)N=C(Nc2nc3ccccc3o2)N1,"[-0.13763, -0.25509, -0.010586, 0.197396, -0.363562, 0.431158, -0.618, -0.595934, 0.553161, -0.484014, 0.563395, -0.558556, 0.142087, -0.166944, -0.119614, -0.109264, -0.197612, 0.170523, -0.246402, -0.408052, 0.107207, 0.082724, 0.090648, 0.084552, 0.091031, 0.143319, 0.035928, 0.387652, 0.357428, 0.129027, 0.113219, 0.113873, 0.145184, 0.331747]"
CC1(C)[N+]([O-])=[N+]([O-])C1(Br)c1ccccc1,"[-0.41237, 0.204442, -0.409418, 0.262327, -0.35154, 0.232476, -0.409051, 0.064651, -0.134352, 0.026457, -0.120701, -0.085151, -0.093505, -0.08489, -0.125731, 0.14955, 0.149287, 0.130165, 0.13371, 0.149694, 0.144941, 0.115945, 0.115956, 0.115408, 0.115128, 0.116572]"
O=C(NO)[C@@H]1C=C[C@H](n2c3ncnc(N)c3nc2)C1,"[-0.517974, 0.496503, -0.263354, -0.393353, -0.084377, -0.118587, -0.161714, 0.143048, -0.091451, 0.258286, -0.485442, 0.273109, -0.514806, 0.434212, -0.636229, -0.058662, -0.406855, 0.1322, -0.194925, 0.300108, 0.37612, 0.094933, 0.121065, 0.132507, 0.075076, 0.075507, 0.345047, 0.348758, 0.115175, 0.104334, 0.101742]"
O=C(OC)C1CC(n2cnc(NC(=O)Cc3ccc(OC)cc3)c2)C1,"[-0.543348, 0.589958, -0.253128, -0.126613, -0.101396, -0.206639, 0.130736, -0.005668, 0.085108, -0.491899, 0.304913, -0.420267, 0.576761, -0.548465, -0.313062, 0.07867, -0.124046, -0.206776, 0.256189, -0.216287, -0.133297, -0.237732, -0.131989, -0.238784, -0.208738, 0.10946, 0.101937, 0.101524, 0.096509, 0.107667, 0.099669, 0.070727, 0.117856, 0.304058, 0.12579, 0.124526, 0.114263, 0.127551, 0.096619, 0.110272, 0.096044, 0.117415, 0.111657, 0.141471, 0.110518, 0.100265]"
COC(=O)c1nc(C)sc1C(=O)c1cccs1,"[-0.123423, -0.244481, 0.563123, -0.497366, 0.0635, -0.373473, 0.282728, -0.400703, 0.068209, -0.157328, 0.442082, -0.437606, -0.122545, -0.099347, -0.111951, -0.166571, 0.108236, 0.100142, 0.110907, 0.114803, 0.148518, 0.152788, 0.147567, 0.141425, 0.129493, 0.161274]"
FC(F)(F)C(=O)N1N=C(c2ncccc2)CC1c1ccccc1,"[-0.23388, 0.685039, -0.234594, -0.228429, 0.293814, -0.447542, -0.005663, -0.265494, 0.181207, 0.175406, -0.34925, 0.09684, -0.137683, -0.035147, -0.154068, -0.244965, 0.088745, 0.046953, -0.136715, -0.086449, -0.100368, -0.090954, -0.134589, 0.087434, 0.119129, 0.115944, 0.128655, 0.128158, 0.123718, 0.084316, 0.106991, 0.103644, 0.104873, 0.106367, 0.108558]"
COc1cc(CC(C)(C#N)CO)cc(OC)c1OC,"[-0.129025, -0.187582, 0.180771, -0.320155, 0.138974, -0.218746, 0.136917, -0.375821, 0.291838, -0.466205, 0.066974, -0.532821, -0.295547, 0.180599, -0.187796, -0.129306, 0.006951, -0.209992, -0.132932, 0.10874, 0.098043, 0.09837, 0.113134, 0.103156, 0.101507, 0.122758, 0.126561, 0.120423, 0.062009, 0.057869, 0.37828, 0.130536, 0.094897, 0.093234, 0.099122, 0.081484, 0.089951, 0.10283]"
C/C=C1\CN2C3CC1C(CO)C2Cc1c3[nH]c2ccccc12,"[-0.310997, -0.134378, 0.020516, -0.069922, -0.274755, 0.077819, -0.205854, -0.026179, -0.104625, 0.094698, -0.545562, 0.093614, -0.182773, -0.085289, 0.102625, -0.346883, 0.164582, -0.205419, -0.117151, -0.137423, -0.135764, -0.035808, 0.107079, 0.107845, 0.107396, 0.08425, 0.081794, 0.08238, 0.065461, 0.084679, 0.078467, 0.0688, 0.062914, 0.036059, 0.063728, 0.362536, 0.056843, 0.08624, 0.082642, 0.325982, 0.118304, 0.098964, 0.098165, 0.104398]"
Cc1csc2c(=O)n(CC(C)(C)CO)cnc12,"[-0.349724, 0.090182, -0.233242, 0.11288, -0.2272, 0.486868, -0.537421, -0.113971, -0.089121, 0.165113, -0.388067, -0.394525, 0.06399, -0.539912, 0.203116, -0.408397, 0.177822, 0.122105, 0.122149, 0.123448, 0.163306, 0.090778, 0.097806, 0.106603, 0.115925, 0.118908, 0.115462, 0.109451, 0.109268, 0.048853, 0.068802, 0.370813, 0.097931]"
Cc1nc(N2CCc3ccccc3C2)nc(C)c1CN,"[-0.405081, 0.325628, -0.496421, 0.475572, -0.187093, -0.017123, -0.190592, 0.061913, -0.157426, -0.108197, -0.109753, -0.14901, 0.031889, -0.059804, -0.502018, 0.326564, -0.404794, -0.204017, 0.059001, -0.69204, 0.132439, 0.131835, 0.128486, 0.073384, 0.078474, 0.097241, 0.090439, 0.107419, 0.102892, 0.101051, 0.109659, 0.078082, 0.088927, 0.131233, 0.132385, 0.130034, 0.06525, 0.06626, 0.279482, 0.277833]"
COCCNc1c(C)nc(N2CCCCC2)c2ccccc12,"[-0.131409, -0.264656, 0.047429, -0.018662, -0.410196, 0.038162, 0.225055, -0.378982, -0.445774, 0.286562, -0.213792, -0.015874, -0.140049, -0.120919, -0.143146, -0.020047, -0.055267, -0.108837, -0.109101, -0.083322, -0.143146, 0.027578, 0.098562, 0.077289, 0.075993, 0.051292, 0.04958, 0.054407, 0.077142, 0.242878, 0.122738, 0.118607, 0.112761, 0.065948, 0.051554, 0.070018, 0.078994, 0.06605, 0.063822, 0.077304, 0.078325, 0.053539, 0.074443, 0.101645, 0.106648, 0.105078, 0.103776]"
FC(F)(F)c1cc(-n2cnc(NC(=O)n3c(=O)cccc3)c2)ccc1,"[-0.25329, 0.764852, -0.253979, -0.246162, -0.106435, -0.175465, 0.186519, -0.000114, 0.106004, -0.454212, 0.311843, -0.423416, 0.637663, -0.546679, -0.183856, 0.518201, -0.548466, -0.273713, 0.005702, -0.198094, 0.05027, -0.232625, -0.159357, -0.059226, -0.101278, 0.130235, 0.126468, 0.331212, 0.146703, 0.121944, 0.131333, 0.122931, 0.150794, 0.133639, 0.120246, 0.119807]"
COCCNC1(c2nccs2)CC(C)CC(C)(C)C1,"[-0.128953, -0.270427, 0.034544, -0.024415, -0.464496, 0.214615, 0.127434, -0.326454, 0.020507, -0.223168, 0.039728, -0.23136, 0.09814, -0.366133, -0.218397, 0.237699, -0.384897, -0.384751, -0.228694, 0.079097, 0.077001, 0.098282, 0.064534, 0.048757, 0.062577, 0.065076, 0.24762, 0.113334, 0.162242, 0.086314, 0.086341, 0.042661, 0.102539, 0.101668, 0.091568, 0.077248, 0.077496, 0.101409, 0.104517, 0.103453, 0.104376, 0.10365, 0.107315, 0.080819, 0.089584]"
O=C(c1c(-c2ccccc2)nn2ccccc12)N1CCOCC1,"[-0.542439, 0.515253, -0.262305, 0.150639, 0.051367, -0.118982, -0.097161, -0.097081, -0.095335, -0.125592, -0.376726, 0.190371, -0.017283, -0.162309, -0.066367, -0.162212, 0.118647, -0.18216, -0.079215, 0.036628, -0.294158, 0.036361, -0.068595, 0.107287, 0.107946, 0.103653, 0.107167, 0.097303, 0.131638, 0.128215, 0.114436, 0.125494, 0.085075, 0.089768, 0.046504, 0.081822, 0.057821, 0.08058, 0.101485, 0.082462]"
Clc1nc(N)nc(NCC2(CO)CC(OC)(OC)C2)c1C=NO,"[-0.099925, 0.323626, -0.550299, 0.631293, -0.67262, -0.56364, 0.422386, -0.336783, -0.026916, 0.11163, 0.068274, -0.543156, -0.341848, 0.469866, -0.320793, -0.12587, -0.317742, -0.124267, -0.333857, -0.239285, 0.054275, -0.151856, -0.397173, 0.361872, 0.355646, 0.256445, 0.082037, 0.08383, 0.072271, 0.043789, 0.324864, 0.116133, 0.111468, 0.102354, 0.084001, 0.087873, 0.086288, 0.08439, 0.10286, 0.119295, 0.110137, 0.09542, 0.383708]"
CCCn1c2c(c3ccccc13)CCCC2(C)CCN(C)C,"[-0.32433, -0.107343, -0.022517, -0.073139, 0.043037, -0.096283, -0.037914, -0.134476, -0.13914, -0.117616, -0.196543, 0.102429, -0.126364, -0.121724, -0.170661, 0.155467, -0.383659, -0.218311, -0.029452, -0.151418, -0.223009, -0.224133, 0.094387, 0.105736, 0.103007, 0.073152, 0.077333, 0.076425, 0.072766, 0.100622, 0.096872, 0.099071, 0.109681, 0.068391, 0.078, 0.069563, 0.071017, 0.080554, 0.079688, 0.109139, 0.109606, 0.114137, 0.070301, 0.077234, 0.062717, 0.059341, 0.074836, 0.099901, 0.096666, 0.09993, 0.098174, 0.068853]"
CCN(CC)c1nc(F)c2c(c1F)S(=O)(=O)CCN2CCOC,"[-0.358317, 0.033872, -0.151686, 0.027493, -0.347314, 0.227261, -0.434304, 0.343192, -0.151104, -0.000706, -0.236081, 0.163376, -0.117532, 1.14054, -0.594586, -0.579158, -0.321576, -0.009677, -0.164995, -0.064893, 0.034879, -0.253824, -0.135626, 0.107363, 0.108881, 0.11316, 0.071192, 0.07103, 0.062982, 0.064796, 0.108768, 0.120894, 0.109984, 0.148907, 0.154578, 0.103289, 0.074914, 0.090716, 0.072078, 0.047211, 0.061302, 0.079156, 0.099537, 0.080029]"
COc1ccc2c(c1)S(=O)(=O)N=C(N(C)C)N2C,"[-0.135104, -0.206534, 0.252513, -0.198958, -0.147909, 0.155304, -0.17057, -0.182395, 1.192904, -0.579867, -0.589234, -0.612597, 0.461331, -0.149604, -0.215038, -0.21995, -0.118128, -0.219766, 0.114016, 0.097059, 0.096948, 0.12759, 0.121369, 0.145993, 0.115739, 0.093887, 0.106596, 0.100593, 0.112435, 0.109315, 0.103545, 0.119718, 0.118801]"
C=CCc1c(Cl)ccnc1NC(=O)OC(C)(C)C,"[-0.33796, -0.031333, -0.147269, -0.09153, 0.148045, -0.095111, -0.246438, 0.115851, -0.387195, 0.361974, -0.474702, 0.746812, -0.557596, -0.383089, 0.458626, -0.425599, -0.436501, -0.436418, 0.135624, 0.13514, 0.093138, 0.100032, 0.096658, 0.136716, 0.095306, 0.308315, 0.12231, 0.121662, 0.121908, 0.125326, 0.122516, 0.128712, 0.128787, 0.122249, 0.125033]"
CC(C)n1c2ccccc2c2c1cc(C(=O)N(C)C)n2C(=O)N(C)C,"[-0.397078, 0.237278, -0.3962, -0.104963, 0.125472, -0.193569, -0.1112, -0.138119, -0.127915, -0.05443, -0.006898, 0.067556, -0.300044, 0.046872, 0.451376, -0.54814, -0.076408, -0.235513, -0.222986, -0.151205, 0.580398, -0.533677, -0.099871, -0.227024, -0.224007, 0.117252, 0.119781, 0.115585, 0.056875, 0.115514, 0.11583, 0.119652, 0.109315, 0.100294, 0.101735, 0.100473, 0.151546, 0.105136, 0.102346, 0.110423, 0.105113, 0.116754, 0.10484, 0.12222, 0.107022, 0.103605, 0.118171, 0.110292, 0.110522]"
O=C(Nc1ccc(Cl)cc1)C1=NS(=O)(=O)c2ccccc2N1,"[-0.492336, 0.468899, -0.370127, 0.236175, -0.168288, -0.139315, 0.141303, -0.140608, -0.144669, -0.17011, 0.327752, -0.54782, 1.185739, -0.56308, -0.562604, -0.197852, -0.065555, -0.104006, -0.048666, -0.189196, 0.248227, -0.361284, 0.309179, 0.133598, 0.13042, 0.134325, 0.130747, 0.123793, 0.118783, 0.111849, 0.137562, 0.327164]"
N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1,"[-0.684613, 0.353231, -0.183077, -0.102818, 0.017532, 0.021646, 0.011538, -0.103694, -0.229289, 0.310209, -0.678523, -0.236667, -0.106791, 0.012924, -0.102492, -0.233661, 0.309552, -0.669726, -0.237123, -0.107519, -0.091692, -0.207475, 0.288163, 0.114627, 0.098552, 0.105294, 0.11828, 0.334584, 0.326421, 0.121376, 0.108357, 0.10472, 0.122222, 0.327678, 0.324501, 0.121294, 0.107826, 0.097812, 0.116821]"
s1c2n(c(=O)c(C(C)(C)C)c(N(CC)CC)c2OC(=O)C)cc1,"[0.087928, 0.035553, -0.059166, 0.448898, -0.534233, -0.184652, 0.280564, -0.389147, -0.390998, -0.387705, 0.100936, -0.181088, 0.029723, -0.355103, 0.028005, -0.356232, 0.035303, -0.279435, 0.67818, -0.529902, -0.498256, -0.001307, -0.217973, 0.113676, 0.105114, 0.102221, 0.106171, 0.113877, 0.101709, 0.098877, 0.099138, 0.10194, 0.070092, 0.050294, 0.109255, 0.102499, 0.106419, 0.071071, 0.04112, 0.114617, 0.107102, 0.112526, 0.16687, 0.1552, 0.165883, 0.144562, 0.179876]"
O=C(O)CN(C(=O)c1cccc(Cl)c1S)C1CCCC1,"[-0.540732, 0.6819, -0.5562, -0.175244, -0.184791, 0.482814, -0.542531, -0.049979, -0.117177, -0.07744, -0.144563, 0.105112, -0.112769, 0.013622, -0.148444, 0.139195, -0.183711, -0.115469, -0.10892, -0.199296, 0.423589, 0.116711, 0.145092, 0.122494, 0.114757, 0.129887, 0.149118, 0.04569, 0.076897, 0.084766, 0.066458, 0.070199, 0.065159, 0.067369, 0.082054, 0.074383]"
NC(=O)c1onc2ccc(OCc3ccccc3)cc12,"[-0.685651, 0.564653, -0.565025, 0.012656, -0.023934, -0.245909, 0.143069, -0.109325, -0.181906, 0.267856, -0.229354, 0.02195, 0.066717, -0.152526, -0.092511, -0.104392, -0.091403, -0.13514, -0.245665, -0.00679, 0.357526, 0.340258, 0.133086, 0.129645, 0.077289, 0.0753, 0.108692, 0.103985, 0.103007, 0.10569, 0.110907, 0.147244]"
O=C(O)CNc1cccc(CCCP(=O)(O)O)c1,"[-0.587514, 0.693015, -0.539913, -0.130011, -0.396852, 0.238187, -0.237231, -0.080141, -0.214205, 0.131414, -0.179744, -0.061806, -0.432536, 1.399188, -0.850983, -0.713053, -0.696398, -0.290643, 0.443485, 0.111833, 0.111441, 0.278779, 0.124808, 0.105494, 0.108582, 0.084203, 0.090818, 0.080979, 0.074685, 0.147423, 0.154024, 0.456434, 0.455214, 0.121024]"
FC(F)(F)C(O)(C(F)(F)F)C(C(O)C#N)CCCCC,"[-0.231688, 0.735551, -0.20861, -0.244319, -0.031139, -0.492881, 0.696627, -0.224863, -0.223781, -0.22752, -0.080063, 0.199561, -0.498235, 0.236459, -0.421506, -0.168762, -0.128522, -0.120044, -0.077788, -0.327895, 0.394468, 0.092617, 0.081368, 0.389827, 0.09063, 0.08784, 0.069261, 0.075476, 0.072273, 0.071637, 0.062294, 0.061627, 0.095514, 0.097384, 0.097201]"
O=C1C2=C(O)c3c(O)ccc(O)c3CC2CC2C1CCC(C(=O)C)C2,"[-0.496652, 0.454881, -0.236898, 0.294169, -0.479968, -0.152112, 0.272111, -0.500123, -0.2321, -0.212092, 0.243051, -0.494481, -0.001475, -0.189687, 0.041266, -0.195644, 0.017062, -0.125309, -0.12975, -0.142119, -0.100384, 0.535525, -0.49699, -0.477625, -0.170679, 0.381858, 0.413312, 0.132219, 0.128721, 0.395726, 0.093241, 0.097319, 0.056573, 0.080586, 0.086245, 0.055895, 0.081601, 0.077745, 0.076507, 0.07965, 0.07468, 0.077044, 0.142724, 0.151745, 0.135194, 0.077401, 0.080033]"
NC(=O)[C@H]1CS[C@@H]2C[C@]3(CCCN3C(=O)[C@H]3CCCN3)C(=O)N12,"[-0.674074, 0.581799, -0.591422, 0.035234, -0.168852, -0.176104, 0.118799, -0.243316, 0.139493, -0.177593, -0.133679, -0.014467, -0.205156, 0.458537, -0.528492, 0.051176, -0.161456, -0.145619, 0.020159, -0.461327, 0.449904, -0.520369, -0.209979, 0.354658, 0.324981, 0.112436, 0.110931, 0.119657, 0.067713, 0.117562, 0.106493, 0.097269, 0.104681, 0.085975, 0.089962, 0.067472, 0.07722, 0.054576, 0.080405, 0.0793, 0.07789, 0.073957, 0.067925, 0.045194, 0.240547]"
Clc1c(=O)c(Cl)c(C(Cl)(Cl)Cl)[nH]c1O,"[-0.051842, -0.189565, 0.367688, -0.498356, -0.05892, -0.038903, 0.090472, 0.269544, -0.093442, -0.093835, -0.083054, -0.31566, 0.42725, -0.466907, 0.324316, 0.411214]"
OCC(O)CSc1ccccc1C1=NCCN1,"[-0.546106, 0.033062, 0.215437, -0.565156, -0.200592, -0.124408, 0.039183, -0.1227, -0.088522, -0.086773, -0.112112, -0.020113, 0.35515, -0.483865, 0.008146, 0.005494, -0.442954, 0.384309, 0.081446, 0.06391, 0.031349, 0.367529, 0.109698, 0.100921, 0.113257, 0.109346, 0.108898, 0.115417, 0.072782, 0.06881, 0.064394, 0.062214, 0.28255]"
Cc1nc(NC(C)C)sc1C(=O)n1ccnc1,"[-0.39133, 0.308386, -0.499192, 0.334532, -0.385855, 0.262206, -0.404042, -0.394475, 0.013703, -0.283414, 0.545894, -0.48545, -0.093458, -0.106264, -0.031154, -0.380974, 0.13374, 0.138855, 0.139706, 0.122902, 0.313352, 0.049704, 0.122574, 0.111119, 0.121077, 0.117757, 0.120065, 0.125096, 0.1313, 0.123904, 0.119735]"
O=C(c1c[nH]c2ccccc12)C(O)C(c1ccccc1)N1CCCCC1,"[-0.472837, 0.377118, -0.186339, 0.04733, -0.264584, 0.158301, -0.198444, -0.103513, -0.123824, -0.118336, 0.005748, 0.092886, -0.552546, 0.018992, 0.052178, -0.145404, -0.097835, -0.107902, -0.086631, -0.118932, -0.221961, -0.031669, -0.14748, -0.112922, -0.14195, -0.019391, 0.108783, 0.318138, 0.11941, 0.101754, 0.103295, 0.111383, 0.069242, 0.363814, 0.048803, 0.105154, 0.102686, 0.102268, 0.101824, 0.093787, 0.056032, 0.07105, 0.075686, 0.071375, 0.063912, 0.062746, 0.066932, 0.078533, 0.055467, 0.047878]"
O=Cn1c2c(OC)c(OC)cc3c2c(c1)CCN3C=O,"[-0.469562, 0.389263, -0.054168, 0.045277, 0.042888, -0.213192, -0.137389, 0.180059, -0.183846, -0.130526, -0.347672, 0.172676, -0.139762, 0.035427, -0.125023, -0.16597, -0.010041, -0.138366, 0.377007, -0.504373, 0.068667, 0.090869, 0.10602, 0.091859, 0.101652, 0.111044, 0.10085, 0.124272, 0.135445, 0.100533, 0.107451, 0.076826, 0.097726, 0.06408]"
OCCCNc1cc(Br)c2nonc2c1,"[-0.566, 0.128771, -0.208372, 0.031358, -0.373401, 0.274699, -0.202855, 0.083095, -0.076651, 0.070972, -0.210095, 0.09127, -0.26487, 0.169921, -0.319896, 0.379482, 0.040793, 0.063519, 0.087388, 0.090283, 0.067737, 0.062634, 0.296265, 0.136858, 0.147098]"
CCOC(=O)c1cn2c3c(c4sccc4cc3c1=O)CCC2C,"[-0.363842, 0.124068, -0.312044, 0.604096, -0.529703, -0.289576, 0.071854, -0.063476, 0.107243, -0.002439, -0.033227, 0.023013, -0.158792, -0.155973, 0.055303, -0.124931, -0.110142, 0.414327, -0.510044, -0.155952, -0.180935, 0.169314, -0.395919, 0.11114, 0.114638, 0.113719, 0.060591, 0.064936, 0.107941, 0.15516, 0.139743, 0.12721, 0.095756, 0.094284, 0.102484, 0.096315, 0.05691, 0.12714, 0.118049, 0.131761]"
Cc1noc(C)c1C(C)NC(=O)C(c1c(F)cccc1F)N(C)C,"[-0.382248, 0.236985, -0.308833, -0.092041, 0.263469, -0.399597, -0.219051, 0.23582, -0.39393, -0.462179, 0.511694, -0.529311, -0.020625, -0.195369, 0.271105, -0.127222, -0.251669, -0.028174, -0.253222, 0.286302, -0.143091, -0.13347, -0.230216, -0.233898, 0.137761, 0.136987, 0.141873, 0.133015, 0.149605, 0.1421, 0.060372, 0.113416, 0.119025, 0.122674, 0.281733, 0.088981, 0.142115, 0.117237, 0.144695, 0.103347, 0.089812, 0.087835, 0.097741, 0.088991, 0.099458]"
Clc1ccc2c(c1)N=C(N1CCNCC1)CO2,"[-0.154913, 0.139504, -0.165936, -0.184109, 0.16252, 0.13732, -0.226606, -0.454551, 0.320175, -0.166409, -0.044679, -0.006848, -0.432563, -0.009479, -0.053827, -0.035497, -0.218724, 0.124516, 0.132374, 0.13993, 0.085908, 0.069457, 0.045072, 0.079129, 0.248847, 0.077312, 0.045171, 0.087458, 0.073159, 0.08571, 0.100579]"
O(N1C(N)=NC(N)=NC1(C)C)C(c1ccccc1)CC,"[-0.195581, -0.157649, 0.557164, -0.671302, -0.669013, 0.610758, -0.693376, -0.65738, 0.442724, -0.424665, -0.427797, 0.123681, 0.040382, -0.123049, -0.097907, -0.104708, -0.09202, -0.141677, -0.143907, -0.31446, 0.333166, 0.360213, 0.335338, 0.337267, 0.126941, 0.116582, 0.107711, 0.107867, 0.129915, 0.125746, 0.062967, 0.10663, 0.105693, 0.10241, 0.101035, 0.108667, 0.087553, 0.076125, 0.098829, 0.105004, 0.104121]"
CC(=O)NC1=NC(=O)C2=NCN(COCCO)C2=N1,"[-0.498643, 0.665066, -0.498553, -0.444089, 0.593658, -0.568584, 0.549136, -0.475069, 0.054041, -0.254373, 0.046889, -0.153403, 0.137167, -0.28119, 0.003552, 0.071208, -0.526151, 0.322691, -0.554892, 0.156082, 0.157274, 0.156694, 0.324144, 0.126884, 0.112212, 0.085176, 0.083596, 0.06726, 0.08048, 0.034679, 0.084631, 0.342429]"
O=C(O)CC1c2ccsc2-c2c(Cl)cccc21,"[-0.562942, 0.706517, -0.569126, -0.300491, -0.000306, 0.012519, -0.150985, -0.184237, 0.078604, -0.07196, -0.026157, 0.109598, -0.111356, -0.162647, -0.085373, -0.156962, 0.054534, 0.429564, 0.130938, 0.128441, 0.093634, 0.131369, 0.151613, 0.125568, 0.110649, 0.118996]"
CN1CCN(C(=O)c2c(O)n3c4c(cccc4c2=O)CC3)CC1,"[-0.229096, -0.186088, -0.051779, -0.055905, -0.174124, 0.537, -0.580735, -0.392697, 0.427299, -0.454781, -0.134977, 0.113421, 0.034769, -0.134111, -0.117622, -0.094468, -0.101689, 0.396192, -0.536834, -0.166696, -0.015063, -0.036657, -0.040642, 0.100361, 0.078218, 0.09317, 0.086472, 0.06065, 0.068941, 0.074736, 0.408363, 0.11551, 0.109592, 0.116351, 0.105532, 0.105694, 0.088294, 0.087606, 0.097731, 0.070477, 0.061905, 0.06568]"
S(=O)(=O)(Oc1nc(S(=O)(=O)C(CC)C)ccc1)C,"[1.313459, -0.556915, -0.556265, -0.395248, 0.454937, -0.410774, 0.083004, 1.014886, -0.56908, -0.578131, -0.076578, -0.093237, -0.322231, -0.353196, -0.150882, 0.002509, -0.22055, -0.544307, 0.093766, 0.082576, 0.085045, 0.104479, 0.101991, 0.113306, 0.114381, 0.127062, 0.123222, 0.141152, 0.126919, 0.156606, 0.189475, 0.193829, 0.204788]"
CCC1(CC)Cc2ccccc2-c2nc(NCCO)[nH]c(=O)c21,"[-0.319236, -0.128216, 0.146882, -0.129395, -0.328095, -0.222993, 0.095738, -0.161616, -0.085047, -0.117041, -0.105365, -0.020454, 0.24011, -0.543685, 0.541797, -0.430809, -0.024976, 0.097269, -0.546639, -0.447585, 0.536907, -0.563378, -0.251071, 0.098213, 0.103737, 0.100851, 0.075266, 0.064716, 0.072457, 0.078766, 0.101247, 0.095701, 0.094353, 0.091014, 0.097004, 0.111144, 0.10294, 0.106466, 0.100511, 0.296565, 0.071294, 0.073631, 0.076316, 0.053474, 0.376354, 0.324876]"
Cc1ccc(SCc2nc(C3CC3)c(C(C)N)s2)cc1,"[-0.376967, 0.15869, -0.158524, -0.130519, 0.055589, -0.126021, -0.19964, 0.188737, -0.378622, 0.143178, -0.04458, -0.21866, -0.233111, -0.099457, 0.247727, -0.402675, -0.706261, -0.011056, -0.122272, -0.154287, 0.118519, 0.118234, 0.11623, 0.111529, 0.107121, 0.135736, 0.142625, 0.083994, 0.111213, 0.11426, 0.115063, 0.106133, 0.059443, 0.112272, 0.115929, 0.112212, 0.283786, 0.287984, 0.107709, 0.10874]"
O=S(=O)(NCc1ccccc1)NC1COCC1N1CCCC1,"[-0.604648, 1.2874, -0.581041, -0.553849, 0.002873, 0.078641, -0.138734, -0.096399, -0.10563, -0.092808, -0.152486, -0.571825, 0.110088, 0.001135, -0.296349, 0.01218, 0.048149, -0.255347, -0.027123, -0.142757, -0.145609, -0.021372, 0.327551, 0.077964, 0.072399, 0.108471, 0.105217, 0.103484, 0.10492, 0.106959, 0.316662, 0.057477, 0.054561, 0.083925, 0.052484, 0.074597, 0.063224, 0.055728, 0.072989, 0.074009, 0.07033, 0.074459, 0.065367, 0.069546, 0.053189]"
Cc1c(C(=O)N(C)C)c2cc(Cl)ccc2n1O,"[-0.391422, 0.184996, -0.223463, 0.495073, -0.58345, -0.079783, -0.223865, -0.219272, 0.026759, -0.197137, 0.147273, -0.152494, -0.165728, -0.147792, 0.070851, 0.044593, -0.41017, 0.146069, 0.137356, 0.130953, 0.09796, 0.110407, 0.10608, 0.119122, 0.106523, 0.10071, 0.129696, 0.127625, 0.127181, 0.385351]"
CC1(C)OC(=O)C(c2nc3ccccc3c(=O)[nH]2)C(=O)O1,"[-0.480566, 0.565595, -0.458798, -0.343431, 0.635075, -0.494308, -0.368431, 0.428265, -0.464165, 0.244282, -0.164319, -0.059147, -0.102533, -0.074898, -0.135801, 0.549733, -0.553256, -0.416366, 0.632717, -0.492694, -0.341339, 0.155068, 0.154967, 0.143944, 0.147764, 0.152009, 0.14711, 0.176088, 0.128608, 0.111904, 0.114413, 0.117332, 0.345177]"
O=C1N2C(=C3C(=O)N(Cc4ccccc4)C(O)=C3C1=O)CCCCC2,"[-0.518258, 0.40215, -0.110384, 0.231156, -0.240917, 0.504084, -0.518545, -0.206105, -0.056343, 0.054379, -0.141352, -0.084412, -0.104914, -0.082872, -0.169074, 0.457201, -0.421627, -0.271812, 0.326425, -0.529211, -0.19636, -0.117651, -0.137448, -0.14741, -0.019977, 0.119293, 0.106, 0.116524, 0.114675, 0.113829, 0.114542, 0.121339, 0.410974, 0.109412, 0.110723, 0.084331, 0.074973, 0.073328, 0.071999, 0.08512, 0.090782, 0.084371, 0.097059]"
COc1cc(OC)c(-c2nc(C)nc(C)c2N)c(OC)c1,"[-0.126094, -0.206119, 0.321327, -0.42081, 0.271642, -0.200953, -0.125004, -0.237963, 0.196196, -0.450933, 0.440405, -0.427174, -0.473787, 0.246386, -0.392565, 0.092877, -0.626593, 0.275241, -0.182738, -0.13074, -0.404943, 0.096768, 0.109157, 0.097668, 0.124228, 0.096991, 0.10774, 0.102095, 0.126708, 0.131553, 0.130532, 0.124664, 0.126727, 0.130636, 0.302632, 0.306712, 0.097683, 0.109986, 0.100169, 0.139691]"
CCOC(=O)C(NCC1CCCO1)C(F)(F)F,"[-0.378191, 0.126925, -0.285869, 0.579727, -0.498714, -0.18364, -0.398514, -0.058031, 0.196269, -0.191331, -0.15382, 0.072791, -0.338235, 0.740275, -0.241954, -0.234999, -0.258235, 0.119108, 0.117737, 0.123856, 0.075445, 0.068004, 0.145445, 0.2558, 0.082303, 0.056348, 0.041971, 0.082306, 0.086533, 0.076078, 0.081363, 0.052528, 0.040722]"
S(c1cc(F)c(Nc2c(C(=O)N)cn(C)c(=O)c2)cc1)C,"[-0.059956, 0.078791, -0.277562, 0.226808, -0.138691, 0.094141, -0.355032, 0.305302, -0.263982, 0.612133, -0.569777, -0.714098, 0.048079, -0.024965, -0.233564, 0.498972, -0.576742, -0.43703, -0.13066, -0.15576, -0.357336, 0.144902, 0.289254, 0.354749, 0.342394, 0.108309, 0.113086, 0.131857, 0.114877, 0.145315, 0.127536, 0.12099, 0.159309, 0.139969, 0.138383]"
Cc1cc(C)c(-c2cc(C(F)(F)F)no2)c(=O)[nH]1,"[-0.418598, 0.350105, -0.344358, 0.237668, -0.384507, -0.243456, 0.252097, -0.289384, -0.010111, 0.768381, -0.241708, -0.248064, -0.237155, -0.210691, -0.035075, 0.52792, -0.573757, -0.366035, 0.141593, 0.143094, 0.144323, 0.136217, 0.137544, 0.121195, 0.138077, 0.178008, 0.326678]"
O=c1onc(-c2cccnc2)n1-c1cccc(C(F)(F)F)c1,"[-0.517303, 0.641975, -0.139867, -0.261688, 0.264685, -0.032877, -0.058808, -0.130777, 0.110542, -0.324347, 0.080216, -0.239208, 0.207059, -0.152866, -0.058162, -0.094435, -0.108425, 0.765385, -0.250833, -0.250462, -0.248972, -0.160364, 0.1228, 0.130821, 0.092492, 0.100357, 0.124632, 0.122112, 0.125947, 0.140372]"
COCC(c1ccccn1)n1ccnc1-c1cc2n(n1)CCCNC2,"[-0.137456, -0.226269, 0.012031, 0.024985, 0.214216, -0.163562, -0.033955, -0.154585, 0.092, -0.375971, -0.04981, -0.127362, -0.049114, -0.432988, 0.232505, 0.101772, -0.322604, 0.090544, 0.128863, -0.357847, -0.036383, -0.184557, 0.006127, -0.431557, -0.031209, 0.086036, 0.102528, 0.082425, 0.070833, 0.071665, 0.084167, 0.113094, 0.11023, 0.115388, 0.085617, 0.124237, 0.115543, 0.145735, 0.079461, 0.098506, 0.093502, 0.085613, 0.066571, 0.060577, 0.241832, 0.089193, 0.089429]"
CCOC(=O)N(Cn1nnc2ccccc12)c1ccccc1C#N,"[-0.361314, 0.133405, -0.303695, 0.664992, -0.571765, -0.284381, 0.059606, 0.020211, -0.08926, -0.2557, 0.108253, -0.127925, -0.104573, -0.075905, -0.16544, 0.066798, 0.165358, -0.165165, -0.052463, -0.09238, -0.086735, -0.023121, 0.28592, -0.417995, 0.116985, 0.114257, 0.117654, 0.071078, 0.070868, 0.11827, 0.104984, 0.129879, 0.108, 0.108902, 0.110517, 0.135384, 0.11599, 0.119162, 0.131346]"
Cc1ccc(CN(CC(=O)NC(C)(C#N)C2CC2)C(C)C)s1,"[-0.354078, 0.083917, -0.206646, -0.193898, 0.015418, -0.062759, -0.193233, -0.177225, 0.561661, -0.550259, -0.480163, 0.289874, -0.408138, 0.23444, -0.418685, -0.097907, -0.218637, -0.221613, 0.205198, -0.395342, -0.387171, -0.028637, 0.118476, 0.1275, 0.119254, 0.122275, 0.126707, 0.089153, 0.079445, 0.093132, 0.107026, 0.308832, 0.138283, 0.146132, 0.142191, 0.09864, 0.119033, 0.116171, 0.121966, 0.12097, 0.042645, 0.108579, 0.1143, 0.116204, 0.106672, 0.105675, 0.114621]"
CC(C)(C)OC(=O)N1C2COCC1c1c[nH]nc1C2,"[-0.43806, 0.455472, -0.421513, -0.436407, -0.356208, 0.667579, -0.589685, -0.294497, 0.100179, -0.000857, -0.270993, -0.003767, 0.088267, -0.117883, -0.079175, -0.102386, -0.349875, 0.160775, -0.221608, 0.12452, 0.123486, 0.12934, 0.120889, 0.121682, 0.121172, 0.127644, 0.119922, 0.125378, 0.078218, 0.0821, 0.05465, 0.061288, 0.084507, 0.088395, 0.129402, 0.30532, 0.108113, 0.10462]"
O=C(O)c1ccc2c3c1C(=O)N(c1ccccc1)C3(O)CCC2,"[-0.553715, 0.66734, -0.536089, -0.046771, -0.102256, -0.128071, 0.112216, -0.096729, -0.082914, 0.490323, -0.502206, -0.2921, 0.213803, -0.194224, -0.086459, -0.123412, -0.083488, -0.180763, 0.409684, -0.553445, -0.227988, -0.103576, -0.166604, 0.423594, 0.118345, 0.12001, 0.118167, 0.104653, 0.103149, 0.105596, 0.12741, 0.390269, 0.104605, 0.107943, 0.080728, 0.078064, 0.093217, 0.091694]"
O=C(Nn1cnnc1)N1c2ccccc2Sc2ccccc21,"[-0.538846, 0.609661, -0.379176, 0.126851, 0.047315, -0.268541, -0.262139, 0.055583, -0.234342, 0.131456, -0.166826, -0.08481, -0.092329, -0.122589, -0.009036, -0.038906, -0.014839, -0.126775, -0.09154, -0.090101, -0.146989, 0.147329, 0.298372, 0.150369, 0.146773, 0.127393, 0.112122, 0.114345, 0.122721, 0.119793, 0.109546, 0.111302, 0.136853]"
Cc1cccc(CC2(N3CC(=O)N4CCC(O)CC4C3=O)CC2)c1,"[-0.375594, 0.164701, -0.179758, -0.090432, -0.167534, 0.128339, -0.246027, 0.239174, -0.18271, -0.154711, 0.489813, -0.566214, -0.185167, -0.010629, -0.213947, 0.269457, -0.579368, -0.259193, 0.027942, 0.454393, -0.552787, -0.278407, -0.266953, -0.221728, 0.116891, 0.117084, 0.116977, 0.106982, 0.101165, 0.111759, 0.104248, 0.094057, 0.103919, 0.123932, 0.074432, 0.085851, 0.105332, 0.09164, 0.026526, 0.377444, 0.092152, 0.110451, 0.089458, 0.118681, 0.125732, 0.121356, 0.130517, 0.110753]"
Cc1cc(-c2nnc3sc(-c4c(Cl)cnn4C)nn23)n(C)n1,"[-0.379789, 0.246263, -0.329998, 0.029331, 0.179616, -0.256305, -0.285442, 0.161896, 0.05639, 0.131215, -0.024242, 0.014228, -0.03332, -0.079043, -0.26921, 0.221787, -0.25206, -0.216763, 0.075625, 0.208493, -0.248299, -0.383785, 0.125993, 0.125411, 0.129963, 0.140729, 0.150475, 0.143035, 0.123067, 0.123932, 0.117943, 0.134174, 0.118689]"
Cc1nnc(OCc2cccs2)c(C(=N)N)c1C,"[-0.393005, 0.195113, -0.221487, -0.302428, 0.337959, -0.246353, 0.044438, -0.004925, -0.164015, -0.113202, -0.191021, 0.061778, -0.16115, 0.528564, -0.738405, -0.694317, 0.113926, -0.363536, 0.12952, 0.129463, 0.127172, 0.084797, 0.094482, 0.131964, 0.124118, 0.15244, 0.307063, 0.315638, 0.331761, 0.133203, 0.122159, 0.128286]"
COC(C(=O)n1nnc2ccccc12)c1ccccc1,"[-0.129521, -0.240718, 0.017707, 0.48951, -0.429453, -0.043459, -0.061408, -0.227403, 0.105177, -0.130347, -0.099945, -0.070385, -0.155327, 0.102797, 0.043696, -0.141305, -0.091727, -0.101153, -0.097264, -0.122523, 0.089189, 0.107655, 0.086176, 0.074972, 0.132035, 0.113555, 0.114795, 0.130312, 0.108709, 0.101386, 0.104529, 0.106753, 0.112981]"
Cc1nn(-c2ccccc2)c(N)c(-c2ccccc2)c1=O,"[-0.386191, 0.177601, -0.278177, 0.009296, 0.142314, -0.164645, -0.076879, -0.101593, -0.079584, -0.163281, 0.33603, -0.647119, -0.267884, 0.109983, -0.131394, -0.09815, -0.104659, -0.098919, -0.153662, 0.321419, -0.51991, 0.134336, 0.125658, 0.131333, 0.130108, 0.109411, 0.109307, 0.111612, 0.125446, 0.334724, 0.331332, 0.114859, 0.105632, 0.103233, 0.101264, 0.10715]"
NC1C(=O)NCC1c1cccc(Br)c1,"[-0.669136, 0.0767, 0.497182, -0.589918, -0.407741, -0.008669, -0.072997, 0.097602, -0.158755, -0.066258, -0.155081, 0.126106, -0.14169, -0.196693, 0.286805, 0.290573, 0.081726, 0.320052, 0.066145, 0.077202, 0.09008, 0.10919, 0.108948, 0.124389, 0.114237]"
CCN1c2ccc(Cl)cc2C(=O)NC12CCCNC2,"[-0.357456, 0.03276, -0.208995, 0.195562, -0.200825, -0.12392, 0.113543, -0.155984, -0.137551, -0.143473, 0.550259, -0.589768, -0.475145, 0.344117, -0.228414, -0.145594, 0.020118, -0.42363, -0.09921, 0.11511, 0.113567, 0.112757, 0.069628, 0.074358, 0.118621, 0.130471, 0.132179, 0.310489, 0.100166, 0.09653, 0.073084, 0.088032, 0.042806, 0.061494, 0.249789, 0.089756, 0.054771]"
CCc1[nH]c2nc(C)nn2c(=O)c1NC(=O)Nc1cccc(Cl)c1,"[-0.32386, -0.14579, 0.214718, -0.33339, 0.426789, -0.562639, 0.421876, -0.41105, -0.377739, -0.027891, 0.440279, -0.49951, -0.069398, -0.450126, 0.676278, -0.558451, -0.465543, 0.272429, -0.209956, -0.051222, -0.198506, 0.176454, -0.14263, -0.280556, 0.104806, 0.121632, 0.108697, 0.115317, 0.106049, 0.334571, 0.144939, 0.146053, 0.14465, 0.309165, 0.329254, 0.132516, 0.113647, 0.12665, 0.141488]"
Cc1nnc2c3ccccc3nc(N(C)Cc3ccccc3)n12,"[-0.417527, 0.341166, -0.309558, -0.303148, 0.245267, -0.055621, -0.098732, -0.096746, -0.078283, -0.163068, 0.212655, -0.459791, 0.445733, -0.197039, -0.212728, -0.063823, 0.081201, -0.151444, -0.090151, -0.105929, -0.093248, -0.13839, -0.179331, 0.130314, 0.142403, 0.151369, 0.11648, 0.112544, 0.10734, 0.12582, 0.098792, 0.112737, 0.107087, 0.067054, 0.092487, 0.108341, 0.100965, 0.10419, 0.104649, 0.10596]"
CCOC(=O)C1(N(CC)CC)Sc2cc(C)ccc2NC1=O,"[-0.36207, 0.122474, -0.269765, 0.562365, -0.481471, -0.045606, -0.171342, 0.025078, -0.358615, 0.020205, -0.34832, -0.126881, -0.008983, -0.189093, 0.153636, -0.370523, -0.158148, -0.184213, 0.172533, -0.397234, 0.518695, -0.53036, 0.120581, 0.114974, 0.11574, 0.07061, 0.073833, 0.064954, 0.060694, 0.103011, 0.113128, 0.104727, 0.054601, 0.066322, 0.108345, 0.10915, 0.112915, 0.119804, 0.117804, 0.117159, 0.118553, 0.112309, 0.122578, 0.325846]"
NC(=O)C(Cc1ccc(F)cc1)Cc1ccc(F)cc1,"[-0.704416, 0.608316, -0.592075, -0.097927, -0.181292, 0.085751, -0.106753, -0.227266, 0.293878, -0.174726, -0.23095, -0.11805, -0.182994, 0.090282, -0.117809, -0.225287, 0.295723, -0.173458, -0.222522, -0.115129, 0.345586, 0.342526, 0.070936, 0.092136, 0.09239, 0.104917, 0.135955, 0.13392, 0.106222, 0.095284, 0.085417, 0.109346, 0.136761, 0.136004, 0.109305]"
O=C(O)c1sc(-c2ccccc2)nc1C(F)F,"[-0.539449, 0.659868, -0.539699, -0.208874, 0.104905, 0.162008, 0.030301, -0.091632, -0.095859, -0.074655, -0.091799, -0.119914, -0.341117, 0.115949, 0.417278, -0.212167, -0.216652, 0.4306, 0.11326, 0.11276, 0.108755, 0.112898, 0.110584, 0.05265]"
CC(C)CCNc1cc(-c2ccccc2)nc2nncn12,"[-0.367137, 0.13135, -0.367052, -0.191785, 0.036139, -0.375335, 0.383466, -0.400649, 0.284933, 0.029211, -0.129207, -0.097864, -0.093118, -0.093938, -0.115213, -0.466199, 0.415381, -0.356669, -0.231529, 0.044471, -0.129149, 0.10611, 0.100493, 0.108059, 0.041441, 0.102006, 0.105018, 0.104914, 0.086158, 0.082001, 0.072103, 0.068563, 0.308494, 0.13676, 0.108589, 0.106317, 0.105093, 0.106541, 0.114148, 0.127083]"
CCOC(=O)C(C#N)NC(=O)OCc1ccccc1,"[-0.37532, 0.128155, -0.279211, 0.569636, -0.487999, 0.019905, 0.276678, -0.411725, -0.47209, 0.724239, -0.595545, -0.311589, 0.038936, 0.067125, -0.154266, -0.09219, -0.102287, -0.097885, -0.137098, 0.121368, 0.119727, 0.126912, 0.071041, 0.080568, 0.14458, 0.327448, 0.082293, 0.084472, 0.109353, 0.104828, 0.103666, 0.107049, 0.109225]"
CC(C)(CCl)NCC(O)Cn1ccnc1[N+](=O)[O-],"[-0.411373, 0.333989, -0.424103, -0.109847, -0.189483, -0.464061, -0.073328, 0.200753, -0.583522, -0.10501, 0.039709, -0.049895, 0.005935, -0.409718, 0.190531, 0.545055, -0.389823, -0.398108, 0.125702, 0.115586, 0.112394, 0.117029, 0.12656, 0.113049, 0.098838, 0.114679, 0.267315, 0.095263, 0.075888, 0.030831, 0.374024, 0.124516, 0.110549, 0.15443, 0.135649]"
Cc1cccc(S(=O)(=O)N(CC(=O)O)C(C)(C)C)c1,"[-0.375846, 0.166939, -0.140626, -0.083311, -0.103472, -0.095087, 1.10871, -0.547295, -0.563475, -0.343495, -0.170813, 0.670826, -0.524164, -0.568143, 0.374783, -0.408238, -0.425882, -0.419577, -0.149422, 0.124287, 0.123396, 0.12013, 0.112821, 0.112937, 0.12031, 0.130534, 0.125767, 0.421878, 0.122517, 0.131207, 0.1148, 0.115976, 0.124537, 0.115896, 0.113559, 0.120259, 0.120366, 0.12641]"
O=c1oc2c(cccc2)c2c1C(CC(C)C)C(C#N)=C(N)O2,"[-0.499453, 0.566123, -0.261131, 0.26931, -0.11256, -0.090816, -0.119744, -0.053693, -0.207473, 0.250702, -0.231054, 0.049243, -0.200945, 0.129527, -0.367395, -0.366619, -0.261343, 0.304369, -0.492291, 0.440074, -0.657757, -0.19826, 0.116192, 0.1126, 0.113583, 0.143511, 0.086632, 0.078456, 0.082893, 0.043806, 0.102514, 0.1043, 0.099147, 0.100622, 0.106512, 0.104522, 0.360653, 0.355241]"
Cc1nn(-c2ccccc2Cl)c2sc(C(=O)NC(C)CO)cc12,"[-0.37553, 0.232148, -0.356161, 0.096659, 0.085479, -0.14634, -0.085857, -0.073376, -0.144301, 0.091274, -0.096637, 0.027031, 0.065669, -0.132536, 0.523834, -0.568705, -0.435129, 0.175375, -0.389285, 0.057784, -0.546719, -0.119299, -0.1065, 0.128592, 0.136258, 0.128124, 0.133744, 0.113968, 0.116408, 0.13068, 0.289287, 0.062232, 0.120075, 0.116277, 0.111702, 0.050197, 0.071039, 0.374763, 0.137777]"
Cc1cccc(C(=O)N(CC(=O)O)C2CCCC2)c1S,"[-0.373815, 0.127265, -0.157674, -0.093683, -0.117425, -0.073274, 0.473719, -0.55644, -0.184872, -0.179636, 0.67708, -0.543189, -0.553394, 0.129659, -0.18227, -0.114613, -0.113997, -0.181028, 0.016419, -0.196512, 0.124114, 0.118716, 0.123401, 0.111456, 0.107488, 0.118181, 0.130526, 0.134315, 0.425111, 0.058222, 0.078349, 0.075474, 0.064185, 0.066852, 0.068645, 0.066241, 0.08485, 0.080414, 0.16114]"
O=c1n(C)c(=O)cc(N(/N=C/C=C/c2ccccc2)CC)[nH]1,"[-0.5841, 0.638658, -0.191747, -0.205415, 0.546728, -0.540137, -0.439492, 0.357337, -0.070571, -0.235476, 0.049096, -0.136434, -0.12907, 0.101103, -0.143934, -0.094302, -0.104068, -0.097745, -0.14678, 0.001504, -0.352966, -0.457128, 0.122097, 0.124414, 0.115365, 0.172246, 0.08472, 0.114924, 0.112799, 0.108388, 0.10358, 0.10457, 0.105758, 0.110029, 0.086955, 0.074442, 0.114887, 0.121894, 0.106252, 0.351618]"
O=C(O)CC(c1ccccc1)N1CCCS1(=O)=O,"[-0.559569, 0.713242, -0.553219, -0.341831, 0.125095, 0.044223, -0.131665, -0.094129, -0.102638, -0.096955, -0.132138, -0.35016, -0.024054, -0.115757, -0.301553, 1.187084, -0.603084, -0.60547, 0.418991, 0.1362, 0.141987, 0.053005, 0.112939, 0.105684, 0.103321, 0.105027, 0.11012, 0.079791, 0.068396, 0.104606, 0.092753, 0.157108, 0.152653]"
OCc1cccc(I)c1Br,"[-0.532653, 0.083189, 0.023894, -0.122347, -0.070995, -0.110707, 0.020353, -0.076156, 0.02708, -0.088448, 0.360781, 0.046572, 0.081568, 0.118744, 0.114269, 0.124856]"
COc1cc(OC)c(-c2ncoc2C(=O)O)c(OC)c1,"[-0.12998, -0.204759, 0.320724, -0.386286, 0.279267, -0.201012, -0.12434, -0.214127, 0.192761, -0.393348, 0.243919, -0.143544, -0.030702, 0.624518, -0.536939, -0.544323, 0.282725, -0.240396, -0.122678, -0.399765, 0.09831, 0.099942, 0.11031, 0.143788, 0.1106, 0.101642, 0.097993, 0.125672, 0.421814, 0.087103, 0.082056, 0.103842, 0.145214]"
CN(C)C(=O)c1ncc(OC2CC2)cc1S(N)(=O)=O,"[-0.227781, -0.095374, -0.215451, 0.43621, -0.527645, 0.108127, -0.292328, -0.015742, 0.228445, -0.23405, 0.156366, -0.27119, -0.258392, -0.140619, -0.152481, 1.236766, -0.807328, -0.573837, -0.568278, 0.102916, 0.110741, 0.11147, 0.106593, 0.106111, 0.118714, 0.10814, 0.07196, 0.130211, 0.129204, 0.121944, 0.131966, 0.144037, 0.357181, 0.363396]"
Cn1cnnc1C1C(N)CCCN1C(=O)OC(C)(C)C,"[-0.227798, 0.009957, 0.041068, -0.292688, -0.272167, 0.18548, 0.017521, 0.18938, -0.717954, -0.185802, -0.144738, -0.000789, -0.255916, 0.68052, -0.59028, -0.365657, 0.459409, -0.437613, -0.435489, -0.421619, 0.131711, 0.122118, 0.118279, 0.135459, 0.071357, 0.047305, 0.28824, 0.280083, 0.078118, 0.077943, 0.083514, 0.071954, 0.089611, 0.052465, 0.124586, 0.129619, 0.123108, 0.130399, 0.124373, 0.124688, 0.123941, 0.117266, 0.119042]"
CCC(C)n1c(=O)n(C2CCNC2)c(=O)c2c1nc(C)n2C,"[-0.317965, -0.140142, 0.19572, -0.395312, -0.213002, 0.572356, -0.529491, -0.274775, 0.130014, -0.212547, 0.015528, -0.440005, -0.050551, 0.473602, -0.543159, -0.185369, 0.261612, -0.525333, 0.366091, -0.421506, 0.02054, -0.21976, 0.098, 0.102291, 0.097124, 0.07818, 0.086739, 0.062432, 0.11838, 0.122461, 0.115649, 0.0707, 0.076934, 0.091489, 0.061115, 0.062515, 0.243485, 0.077095, 0.069216, 0.142551, 0.153632, 0.142026, 0.135599, 0.112989, 0.112852]"
Cc1c(O)n(C2CCCCC2)c(=O)n(-c2ccccc2)c1=O,"[-0.323643, -0.261887, 0.403004, -0.442871, -0.256953, 0.149848, -0.189916, -0.117189, -0.127663, -0.117726, -0.188381, 0.596891, -0.560353, -0.286912, 0.202338, -0.163044, -0.087428, -0.104218, -0.088118, -0.158376, 0.499388, -0.537341, 0.108957, 0.138497, 0.107012, 0.41846, 0.074095, 0.083177, 0.083141, 0.069221, 0.068999, 0.068687, 0.06607, 0.069377, 0.068858, 0.083798, 0.082884, 0.12723, 0.105941, 0.102258, 0.105633, 0.128257]"
FCCC1OC2(CCN(Cc3ccc(F)cc3)CC2)c2ccccc21,"[-0.224582, 0.124103, -0.252248, 0.178928, -0.371572, 0.283819, -0.235044, -0.019031, -0.213603, -0.074864, 0.061599, -0.120178, -0.23621, 0.288424, -0.177448, -0.231832, -0.106568, -0.015151, -0.233782, -0.027826, -0.131804, -0.106793, -0.110341, -0.140603, 0.000278, 0.05904, 0.056053, 0.101391, 0.106869, 0.052102, 0.083974, 0.10438, 0.059665, 0.068298, 0.084427, 0.056223, 0.113649, 0.142957, 0.140571, 0.108477, 0.052048, 0.057708, 0.099976, 0.098128, 0.109276, 0.109234, 0.108719, 0.119161]"
s1scc2n(-c3ccc(OC)cc3)c(=O)c(NC(=O)C)c1-2,"[0.058947, 0.050245, -0.241305, 0.143907, -0.169388, 0.158013, -0.145365, -0.195377, 0.252348, -0.211632, -0.13327, -0.227376, -0.146323, 0.430339, -0.496464, 0.028072, -0.38459, 0.638946, -0.575165, -0.480791, -0.117454, 0.178325, 0.131496, 0.133101, 0.111161, 0.097902, 0.094833, 0.121842, 0.121852, 0.312288, 0.165357, 0.141917, 0.15361]"
S=C(N)C1(c2ncccc2)SCCCS1,"[-0.453051, 0.350718, -0.557318, -0.007026, 0.201263, -0.335054, 0.081809, -0.149999, -0.037472, -0.16717, -0.130382, -0.130308, -0.114326, -0.13368, -0.129354, 0.323149, 0.352242, 0.084794, 0.115893, 0.112168, 0.118542, 0.103516, 0.122738, 0.090378, 0.074645, 0.093817, 0.119467]"
OC(c1ccccc1)c1ncncc1Br,"[-0.538108, 0.154196, 0.025021, -0.135426, -0.090358, -0.105964, -0.089562, -0.144915, 0.207878, -0.383767, 0.255338, -0.34948, 0.099948, -0.010726, -0.067081, 0.383341, 0.066829, 0.106419, 0.105395, 0.104588, 0.106434, 0.101155, 0.089473, 0.109373]"
COc1ccc(S(=O)(=O)N2CC(C)N(C(=O)N(C)C)C2C)cc1,"[-0.131349, -0.203526, 0.286246, -0.236842, -0.045553, -0.145807, 1.110984, -0.572042, -0.577345, -0.353046, -0.059615, 0.171937, -0.391328, -0.287633, 0.589857, -0.595405, -0.185726, -0.215211, -0.211398, 0.278168, -0.409595, -0.049787, -0.203425, 0.115695, 0.10152, 0.098018, 0.130764, 0.12604, 0.077157, 0.104932, 0.044753, 0.122484, 0.105251, 0.115331, 0.100704, 0.091567, 0.105009, 0.102363, 0.108406, 0.086095, 0.073318, 0.12054, 0.122801, 0.127626, 0.117588, 0.139477]"
I[C@@H]1[C@H]2OC(=O)[C@@H]3[C@H]2[C@@H]2[C@H]1[C@H]3CC2,"[-0.166322, -0.054508, 0.155829, -0.317054, 0.599443, -0.51896, -0.178653, -0.086986, -0.029877, -0.073138, -0.000407, -0.157775, -0.147854, 0.112583, 0.080352, 0.118025, 0.09788, 0.072949, 0.091784, 0.079253, 0.083963, 0.080807, 0.081663, 0.077004]"
CN(C)CCCn1c(N)nnc1SCc1ccccc1,"[-0.222946, -0.149734, -0.223392, -0.028238, -0.17551, -0.016076, -0.133356, 0.447676, -0.686004, -0.381187, -0.281699, 0.16287, -0.094127, -0.179545, 0.096643, -0.140051, -0.082829, -0.106858, -0.08912, -0.144298, 0.090273, 0.098522, 0.06309, 0.075551, 0.097362, 0.098876, 0.063916, 0.065313, 0.083548, 0.085662, 0.065014, 0.07865, 0.346161, 0.338792, 0.117046, 0.128989, 0.112077, 0.104127, 0.102925, 0.103749, 0.108137]"
C=C[C@](C)(O)C(=O)Nc1cc(Cl)cc(Cl)c1,"[-0.302868, -0.118232, 0.270268, -0.421454, -0.561853, 0.47767, -0.489034, -0.391155, 0.296294, -0.280987, 0.197138, -0.122311, -0.25665, 0.196105, -0.117406, -0.272114, 0.137762, 0.139001, 0.120085, 0.116639, 0.135384, 0.136048, 0.376849, 0.293981, 0.144257, 0.14908, 0.147504]"
N#CNC(=NC(CC(C)C)(C)C)Nc1cnccc1,"[-0.522679, 0.43718, -0.421235, 0.51485, -0.523952, 0.369782, -0.232147, 0.129658, -0.368653, -0.364954, -0.424097, -0.411225, -0.43806, 0.198628, -0.018994, -0.330277, 0.063533, -0.134056, -0.13121, 0.332608, 0.083965, 0.077937, 0.041238, 0.102895, 0.105556, 0.098536, 0.100475, 0.101912, 0.103375, 0.124353, 0.106253, 0.124988, 0.122756, 0.122919, 0.111118, 0.312646, 0.102795, 0.084402, 0.121357, 0.125824]"
O=C(O)c1csc(-c2csc3ccccc23)n1,"[-0.529242, 0.62117, -0.519794, 0.033242, -0.186566, 0.100952, 0.186192, -0.025108, -0.190737, 0.06822, 0.008539, -0.133914, -0.088127, -0.101881, -0.125779, 0.036253, -0.356711, 0.404723, 0.183751, 0.161826, 0.122003, 0.108086, 0.109715, 0.113188]"
CN1CCc2c([nH]c3ccccc23)C1c1c(O)[nH]c(=O)n(C)c1=O,"[-0.225595, -0.201381, -0.032953, -0.160764, -0.08914, 0.098434, -0.338982, 0.16807, -0.208044, -0.115323, -0.142725, -0.13567, -0.035927, 0.088776, -0.34327, 0.484058, -0.444425, -0.488267, 0.651123, -0.591174, -0.194501, -0.203139, 0.498149, -0.529762, 0.076868, 0.102457, 0.088551, 0.068986, 0.069109, 0.074277, 0.088888, 0.303939, 0.11808, 0.097544, 0.098735, 0.102386, 0.072392, 0.419849, 0.349678, 0.123159, 0.11381, 0.123726]"
Cc1nc(-c2ccccc2O)n(CCN2CCOCC2)n1,"[-0.412245, 0.401978, -0.523036, 0.247422, -0.129893, -0.099502, -0.141643, -0.0599, -0.223685, 0.320632, -0.486484, 0.107261, -0.067421, -0.066846, -0.205706, -0.064948, 0.046001, -0.308945, 0.04431, -0.076812, -0.404354, 0.138634, 0.142804, 0.140249, 0.098733, 0.108239, 0.105506, 0.135041, 0.369759, 0.092589, 0.09898, 0.078231, 0.058766, 0.070092, 0.065939, 0.049495, 0.07672, 0.050648, 0.06338, 0.070018, 0.089993]"
Cc1cc(=O)n2ccc(CN3CCOCC3)c(O)c2n1,"[-0.40389, 0.383086, -0.421195, 0.517317, -0.559068, -0.070005, 0.000701, -0.179577, 0.011556, -0.053499, -0.19924, -0.07897, 0.043915, -0.298323, 0.044665, -0.079188, 0.172693, -0.436764, 0.243556, -0.506939, 0.129229, 0.135762, 0.13677, 0.156544, 0.12412, 0.133045, 0.088184, 0.061832, 0.05433, 0.075334, 0.075193, 0.051326, 0.074381, 0.048611, 0.055271, 0.083223, 0.386013]"
O(c1nn2c(nnc2C=C)c2c1cccc2)Cc1ncccc1,"[-0.220047, 0.352816, -0.343084, 0.088262, 0.165989, -0.289928, -0.2786, 0.218386, -0.121445, -0.262085, 0.024607, -0.054389, -0.09595, -0.086693, -0.062515, -0.107012, -0.000756, 0.2259, -0.378523, 0.099975, -0.157452, -0.034177, -0.181465, 0.120714, 0.138492, 0.139484, 0.119216, 0.111312, 0.11249, 0.122275, 0.095616, 0.094281, 0.086401, 0.121507, 0.113975, 0.122424]"
Fc1ccc(CC2(C)Oc3c(cc(C(=O)NCCO)cc3)C2)cc1,"[-0.168499, 0.296668, -0.228058, -0.119302, 0.087351, -0.266152, 0.357374, -0.430098, -0.291271, 0.23004, 0.007578, -0.137666, -0.089633, 0.530023, -0.546665, -0.423805, -0.01854, 0.103714, -0.586636, -0.105147, -0.216401, -0.24895, -0.109666, -0.234519, 0.1375, 0.11349, 0.104243, 0.105868, 0.123918, 0.126643, 0.130364, 0.126124, 0.302832, 0.081967, 0.085491, 0.037757, 0.057512, 0.355529, 0.109601, 0.134103, 0.104451, 0.116314, 0.113268, 0.141284]"
S=P(Oc1nc(CC)nc(OCC)c1)(OC)OC,"[-0.564468, 1.096035, -0.404861, 0.511845, -0.526302, 0.47119, -0.173451, -0.307807, -0.538133, 0.473233, -0.252808, 0.124262, -0.36791, -0.431777, -0.37162, -0.087757, -0.370673, -0.078202, 0.096477, 0.099619, 0.106629, 0.104704, 0.106944, 0.062894, 0.064074, 0.116559, 0.115502, 0.11592, 0.17478, 0.103099, 0.107074, 0.104364, 0.106551, 0.108403, 0.105613]"
O=C(O)C1N=c2ccccc2=C1NS(=O)(=O)Cc1ccccc1,"[-0.561208, 0.681329, -0.52248, -0.068649, -0.490661, 0.263018, -0.180003, -0.056069, -0.131847, -0.092809, -0.130016, 0.243228, -0.482483, 1.221776, -0.552589, -0.559376, -0.363967, 0.106238, -0.146463, -0.094802, -0.089641, -0.092319, -0.1359, 0.425917, 0.1433, 0.122031, 0.108648, 0.107237, 0.10192, 0.326745, 0.171063, 0.172508, 0.115956, 0.109541, 0.104783, 0.110562, 0.115482]"
Nc1nc(N)nc(CSc2nnc(C3=c4ccccc4=NC3)o2)n1,"[-0.662316, 0.648679, -0.633205, 0.645539, -0.666606, -0.587398, 0.491174, -0.230885, 0.003795, 0.288156, -0.299068, -0.260346, 0.316461, -0.05101, 0.014181, -0.114319, -0.080034, -0.063718, -0.164711, 0.230591, -0.400315, -0.055452, -0.207894, -0.593301, 0.354953, 0.353827, 0.356406, 0.358147, 0.148716, 0.141401, 0.107654, 0.110578, 0.113019, 0.123843, 0.131914, 0.131544]"
Fc1ccc(OC(F)(F)C(=O)N2CCCC2)cc1,"[-0.167468, 0.292219, -0.212332, -0.162681, 0.243012, -0.356976, 0.620787, -0.237258, -0.236492, 0.318454, -0.499629, -0.117624, -0.014413, -0.137948, -0.137222, -0.028794, -0.157596, -0.213853, 0.144752, 0.141369, 0.075841, 0.077743, 0.086756, 0.077681, 0.08042, 0.086651, 0.06929, 0.078414, 0.141354, 0.145541]"
NC(c1c(F)c(F)c(Cl)c(F)c1F)C(F)(F)F,"[-0.672637, 0.02322, -0.165568, 0.160909, -0.108263, 0.129718, -0.104729, -0.048594, -0.02199, 0.131677, -0.104118, 0.158019, -0.106875, 0.729595, -0.245247, -0.23675, -0.250672, 0.305552, 0.310146, 0.116608]"
COc1ncc(Cl)cc1I,"[-0.117993, -0.217387, 0.370861, -0.371822, 0.046658, 0.087159, -0.117828, -0.118638, -0.079869, -0.046748, 0.110501, 0.100843, 0.100487, 0.110101, 0.143674]"
O=C(O)c1c(O)ccc2c1C(C(O)C(O)C(=O)O)NCC2,"[-0.568327, 0.671717, -0.523951, -0.265033, 0.340161, -0.494234, -0.228403, -0.097288, 0.026452, 0.028645, 0.033297, 0.152031, -0.524057, 0.044628, -0.535312, 0.649528, -0.537244, -0.561183, -0.442054, 0.014687, -0.191665, 0.423224, 0.390832, 0.135135, 0.109113, 0.079174, 0.061005, 0.368306, 0.071485, 0.359052, 0.43375, 0.263783, 0.066914, 0.07156, 0.084477, 0.089794]"
O=C(O)Cc1sc(/C=C2\NC(=O)CS2)nc1O,"[-0.562127, 0.705758, -0.561648, -0.277504, -0.130034, -0.018388, 0.248718, -0.334611, 0.21008, -0.393557, 0.610147, -0.529575, -0.287674, -0.030739, -0.477347, 0.385095, -0.483136, 0.421226, 0.147174, 0.147103, 0.157056, 0.315278, 0.16183, 0.160613, 0.416263]"
S1C(N2CCN(C(=O)c3cc(COC)ccc3)CC2)=NCC1(C)C,"[-0.205096, 0.290302, -0.179935, -0.038973, -0.049535, -0.169554, 0.471188, -0.561495, -0.023943, -0.173447, 0.079578, 0.023376, -0.244801, -0.13796, -0.137642, -0.087444, -0.129529, -0.036322, -0.034749, -0.453579, -0.020069, 0.24018, -0.401243, -0.397864, 0.091383, 0.075404, 0.074622, 0.092548, 0.119693, 0.061022, 0.062491, 0.079799, 0.100729, 0.080367, 0.109562, 0.109281, 0.113697, 0.098728, 0.077074, 0.090215, 0.069432, 0.080441, 0.082519, 0.118324, 0.118548, 0.116326, 0.121577, 0.120312, 0.114463]"
C/C=C(\NC(=O)CCCCCBr)C(=O)O,"[-0.337036, -0.011742, 0.00733, -0.413375, 0.594588, -0.610114, -0.267155, -0.107046, -0.122766, -0.135164, -0.056336, -0.234892, 0.623082, -0.587198, -0.53459, 0.136359, 0.13611, 0.121812, 0.118546, 0.31984, 0.12266, 0.093183, 0.074885, 0.07483, 0.082413, 0.078456, 0.087537, 0.078953, 0.108642, 0.118752, 0.439436]"
S1Sc2sc(=O)sc2-c2sc(=O)sc21,"[0.037277, 0.036742, -0.056532, 0.063127, 0.332516, -0.383722, 0.03011, -0.021586, -0.023595, 0.030496, 0.333234, -0.384402, 0.063558, -0.057223]"
CN=c1oc2ccc(Br)cc2cc1C(N)=O,"[-0.158464, -0.40503, 0.39111, -0.212693, 0.242384, -0.186578, -0.097326, 0.092799, -0.131277, -0.148689, -0.006341, -0.044033, -0.168953, 0.611019, -0.674556, -0.607471, 0.094704, 0.096297, 0.09692, 0.146049, 0.129843, 0.137274, 0.141065, 0.352684, 0.309263]"
O=c1n([C@H]2ON(C)[C@](CO)(C)C2)cc(C)c(=O)[nH]1,"[-0.602507, 0.639438, -0.196367, 0.289478, -0.264385, -0.053344, -0.253309, 0.196051, 0.034631, -0.527854, -0.414205, -0.285048, 0.027245, -0.085196, -0.337322, 0.541149, -0.555753, -0.48602, 0.07797, 0.097465, 0.11604, 0.118193, 0.056048, 0.06876, 0.372498, 0.118168, 0.130408, 0.121396, 0.124096, 0.119319, 0.098968, 0.11875, 0.12129, 0.119546, 0.354405]"
COC(=O)c1ncsc1-c1cc(OC)c(OC)c(OC)c1,"[-0.126461, -0.243618, 0.580289, -0.50686, 0.01292, -0.31381, 0.018271, 0.066953, -0.028729, 0.097698, -0.26832, 0.177558, -0.224284, -0.134144, 0.019912, -0.206101, -0.140889, 0.184282, -0.18689, -0.129318, -0.264741, 0.105878, 0.112309, 0.103588, 0.143365, 0.136818, 0.105854, 0.091159, 0.092472, 0.097092, 0.090058, 0.109044, 0.100439, 0.093418, 0.096896, 0.137889]"
O=C1O[C@]2(O)[C@H](O)C3=C[C@](C=C)(C)CC[C@]3(O)[C@@]13[C@@H]2C(C)(C)CCC3,"[-0.498095, 0.569148, -0.355785, 0.424041, -0.525514, 0.101969, -0.545369, -0.076085, -0.15081, 0.186699, -0.075819, -0.336579, -0.373718, -0.16178, -0.225478, 0.290146, -0.551604, -0.089023, -0.188166, 0.225696, -0.38118, -0.374215, -0.186797, -0.118185, -0.157111, 0.397614, 0.066508, 0.386487, 0.101323, 0.08983, 0.130759, 0.132837, 0.111672, 0.112852, 0.11531, 0.084807, 0.077662, 0.09562, 0.095267, 0.375507, 0.095511, 0.104966, 0.109775, 0.111323, 0.092571, 0.108859, 0.108343, 0.075648, 0.082647, 0.073343, 0.076342, 0.08561, 0.074621]"
COC(=O)c1c(NCC2CCCO2)c2cccc(Cl)c2[nH]c1=O,"[-0.127441, -0.228237, 0.599883, -0.563665, -0.412411, 0.284515, -0.275402, -0.070325, 0.186019, -0.194225, -0.153928, 0.070466, -0.330335, -0.074354, -0.107441, -0.113812, -0.124277, 0.047198, -0.097798, 0.180252, -0.398318, 0.556056, -0.578341, 0.11085, 0.101314, 0.09827, 0.291959, 0.089772, 0.089049, 0.048222, 0.082726, 0.094324, 0.085323, 0.078919, 0.039422, 0.066442, 0.093197, 0.117883, 0.13177, 0.306477]"
O=C1N(NC(=O)C)c2c(cccc2)C1Cc1ccccc1,"[-0.499707, 0.47775, -0.059087, -0.349421, 0.627145, -0.57307, -0.479391, 0.1026, -0.008492, -0.11225, -0.127145, -0.08197, -0.189019, -0.121273, -0.172731, 0.112638, -0.15483, -0.093342, -0.108618, -0.093131, -0.157202, 0.314899, 0.161622, 0.156538, 0.151982, 0.10263, 0.106083, 0.10792, 0.121841, 0.117153, 0.097251, 0.095418, 0.106583, 0.104363, 0.101827, 0.104269, 0.11017]"
CCn1nc(-c2cccnc2)c2cc(C(=O)O)sc12,"[-0.354877, 0.005108, 0.140301, -0.335466, 0.117155, 0.007707, -0.073898, -0.138897, 0.085638, -0.338198, 0.068951, -0.092621, -0.085473, -0.15445, 0.648743, -0.565782, -0.540694, 0.069253, 0.022471, 0.113651, 0.123163, 0.118863, 0.099189, 0.08915, 0.113987, 0.118512, 0.086642, 0.089212, 0.138911, 0.423747]"
Fc1ccc(-c2nn3n(c4c(nc3N)cccc4)c2=O)cc1,"[-0.163131, 0.316052, -0.230662, -0.084039, 0.034156, 0.05285, -0.266181, 0.035784, -0.074426, 0.081227, 0.173744, -0.518001, 0.507116, -0.655504, -0.169549, -0.098501, -0.101758, -0.16021, 0.397309, -0.473226, -0.078184, -0.227762, 0.148245, 0.11873, 0.348926, 0.364998, 0.125988, 0.107575, 0.107403, 0.125301, 0.111899, 0.143829]"
O=C(OCC)C1(Cc2c3c([nH]c2)cccc3)N(C(=O)C)CCCC1O,"[-0.50189, 0.541386, -0.270998, 0.132965, -0.374405, 0.036076, -0.204719, -0.026731, -0.043089, 0.169038, -0.297927, -0.051764, -0.201873, -0.109844, -0.133972, -0.129877, -0.244621, 0.589551, -0.562535, -0.47151, -0.022023, -0.142865, -0.210288, 0.199642, -0.561571, 0.064816, 0.070917, 0.118534, 0.12281, 0.118644, 0.086974, 0.108962, 0.313954, 0.109318, 0.11888, 0.101052, 0.099611, 0.106369, 0.139199, 0.140408, 0.145283, 0.064206, 0.093436, 0.088456, 0.081279, 0.08763, 0.0915, 0.0548, 0.366808]"
s1c(NC(=O)N)c(C(=O)N)cc1C#Cc1csc(C#N)c1,"[0.058634, 0.206754, -0.429623, 0.748319, -0.594218, -0.738534, -0.209721, 0.614732, -0.590153, -0.693839, -0.151369, 0.039046, -0.102534, -0.117704, 0.134343, -0.205675, 0.145011, -0.034101, 0.286624, -0.426902, -0.144489, 0.322348, 0.357728, 0.367716, 0.356708, 0.337106, 0.135315, 0.175285, 0.153195]"
Cc1ccccc1-n1nc(C)c(=O)c(-c2nc3ccccc3[nH]2)c1N,"[-0.368241, 0.106964, -0.150913, -0.080378, -0.096766, -0.152841, 0.070472, -0.013651, -0.264047, 0.174624, -0.385709, 0.328566, -0.518003, -0.315249, 0.372906, -0.49901, 0.143506, -0.170497, -0.122025, -0.113531, -0.191638, 0.145241, -0.342936, 0.384986, -0.609542, 0.127116, 0.121692, 0.127849, 0.115107, 0.109874, 0.112816, 0.131688, 0.134724, 0.130038, 0.130174, 0.118242, 0.102564, 0.103379, 0.124012, 0.320522, 0.324992, 0.332923]"
COC(=O)C1=C(C)N=C2Nc3ccccc3N2C1c1ccco1,"[-0.125411, -0.240916, 0.565611, -0.567422, -0.331044, 0.357291, -0.397601, -0.582661, 0.481699, -0.361474, 0.150312, -0.189293, -0.104225, -0.108631, -0.161765, 0.100895, -0.170032, 0.095338, 0.154622, -0.223484, -0.203117, 0.025178, -0.156177, 0.098642, 0.098616, 0.102869, 0.12826, 0.119014, 0.128418, 0.349638, 0.131259, 0.10534, 0.110592, 0.125273, 0.089228, 0.147636, 0.142763, 0.114761]"
CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)NC(C)CC)ccc21,"[-0.323087, -0.112991, -0.029869, -0.156076, 0.474975, -0.429233, -0.591205, 1.188225, -0.566446, -0.568602, -0.196087, -0.073071, -0.049467, 0.526436, -0.560705, -0.450562, 0.218348, -0.395437, -0.134151, -0.324101, -0.078181, -0.182093, 0.197821, 0.105407, 0.103827, 0.108123, 0.077108, 0.078401, 0.085052, 0.086422, 0.156556, 0.153632, 0.14422, 0.130068, 0.290896, 0.061086, 0.117489, 0.110911, 0.114744, 0.071183, 0.075852, 0.102056, 0.098788, 0.10347, 0.118154, 0.122115]"
Cn1nnnc1SC(CCN)c1ccccc1,"[-0.242953, 0.137369, -0.179131, -0.085398, -0.316056, 0.175735, -0.081129, 0.010042, -0.195892, 0.080056, -0.68771, 0.065527, -0.132876, -0.08623, -0.100576, -0.089096, -0.14429, 0.146441, 0.130953, 0.129312, 0.090613, 0.084881, 0.092311, 0.036545, 0.056286, 0.279532, 0.284043, 0.109026, 0.104696, 0.10669, 0.107605, 0.113675]"
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCOC[C@@H]2C)c1=O,"[-0.324232, -0.055673, -0.005522, -0.270106, 0.60216, -0.531145, -0.266471, -0.006857, -0.05519, -0.323469, 0.607463, -0.532584, -0.319188, 0.089939, -0.233148, -0.072978, 0.046142, -0.297047, 0.010192, 0.133301, -0.395552, 0.611789, -0.528449, 0.137533, 0.140641, 0.100003, 0.10458, 0.097253, 0.096275, 0.104985, 0.100285, 0.13725, 0.141722, 0.091938, 0.086446, 0.059695, 0.095084, 0.064192, 0.044042, 0.07752, 0.050149, 0.043305, 0.112988, 0.117806, 0.112931]"
O=C1N(CC)[C@H](C)[C@@H](C(=O)C)[C@H](CCc2ccccc2)N1,"[-0.638766, 0.620819, -0.24528, 0.045429, -0.363418, 0.164767, -0.392923, -0.22011, 0.535637, -0.480557, -0.479417, 0.176747, -0.173198, -0.178162, 0.106488, -0.156622, -0.090058, -0.117791, -0.098403, -0.154392, -0.512727, 0.06981, 0.06966, 0.116118, 0.109639, 0.100716, 0.043769, 0.119117, 0.120626, 0.125627, 0.098173, 0.145485, 0.14957, 0.149611, 0.048616, 0.079185, 0.089745, 0.083638, 0.0938, 0.104504, 0.101396, 0.103197, 0.103346, 0.108395, 0.318194]"
O=C1N(c2ccccc2)NC2(N1)C1CC3CC2CC(C1)C3,"[-0.606063, 0.631362, -0.154119, 0.177346, -0.198371, -0.088614, -0.134328, -0.090915, -0.191859, -0.354418, 0.313749, -0.505139, -0.063856, -0.184037, 0.038805, -0.183341, -0.063176, -0.184257, 0.037214, -0.18147, -0.192059, 0.122201, 0.110215, 0.104004, 0.111626, 0.112441, 0.25398, 0.336553, 0.073921, 0.07941, 0.083571, 0.052401, 0.079388, 0.070946, 0.071341, 0.073964, 0.082812, 0.051565, 0.076722, 0.085891, 0.072744, 0.071852]"
C#CCN(CC(F)(F)F)C(=O)c1sc(C)cc1OC(F)F,"[-0.343116, 0.002703, -0.002186, -0.167084, -0.243801, 0.76843, -0.25559, -0.257027, -0.242916, 0.512838, -0.513345, -0.283281, 0.050714, 0.128723, -0.360957, -0.291623, 0.273719, -0.30112, 0.597495, -0.225321, -0.214192, 0.249565, 0.097975, 0.113927, 0.14861, 0.14145, 0.131028, 0.139095, 0.130512, 0.160554, 0.054221]"
CN(C)C(=O)CCc1nc(-c2c[nH]c3ccccc23)nn1C(C)(C)C,"[-0.21642, -0.106137, -0.22032, 0.506489, -0.575054, -0.238963, -0.181367, 0.288572, -0.51507, 0.292653, -0.128224, -0.006964, -0.294381, 0.160676, -0.203102, -0.107643, -0.128659, -0.126352, -0.016771, -0.349971, 0.024605, 0.345291, -0.417468, -0.404181, -0.414615, 0.116697, 0.100054, 0.09696, 0.115524, 0.096616, 0.105758, 0.110625, 0.112553, 0.098141, 0.107368, 0.116554, 0.329471, 0.120534, 0.10068, 0.099443, 0.104482, 0.127434, 0.119708, 0.12476, 0.123905, 0.121389, 0.116541, 0.125267, 0.116328, 0.126588]"
Nn1cnnc1SC1Sc2ccccc2NC1=O,"[-0.543134, 0.135969, 0.043372, -0.258962, -0.2927, 0.135079, -0.00562, -0.129966, -0.065302, -0.030856, -0.114229, -0.1113, -0.08285, -0.191392, 0.194062, -0.409766, 0.558457, -0.530354, 0.30017, 0.303615, 0.141556, 0.145242, 0.122096, 0.111798, 0.110644, 0.125396, 0.338974]"
C=CC[C@@H]1CC=C[C@@H](C)N1CC(=O)Nc1ccc(N(C)C(C)=O)cc1,"[-0.358407, -0.009852, -0.184091, 0.121592, -0.174627, -0.094047, -0.18817, 0.173508, -0.380191, -0.255766, -0.172161, 0.553635, -0.527259, -0.433527, 0.233814, -0.175953, -0.145856, 0.165325, -0.171001, -0.215313, 0.579085, -0.470898, -0.576525, -0.174241, -0.193679, 0.132415, 0.12814, 0.075813, 0.091848, 0.090868, 0.046132, 0.07646, 0.09306, 0.093587, 0.104221, 0.050129, 0.119406, 0.119743, 0.111375, 0.10794, 0.063911, 0.302505, 0.131718, 0.126841, 0.118505, 0.098515, 0.110601, 0.14189, 0.145784, 0.151186, 0.121355, 0.120658]"
Nc1ncnc2c1ncn2C/C=C\CCP(=O)(O)O,"[-0.635914, 0.438502, -0.534696, 0.269027, -0.496921, 0.256919, -0.055001, -0.429396, 0.126399, -0.049951, -0.01331, -0.154756, -0.09395, -0.07401, -0.427121, 1.3968, -0.846367, -0.707867, -0.70164, 0.356429, 0.362012, 0.080828, 0.127146, 0.104417, 0.097526, 0.104995, 0.096331, 0.093674, 0.088799, 0.14851, 0.159197, 0.459333, 0.454055]"
CCOC(=O)c1nn(-c2nccn2-c2ccccc2)c(N)c1C,"[-0.367828, 0.121853, -0.281597, 0.579034, -0.521707, -0.020702, -0.288678, 0.006014, 0.346139, -0.449907, -0.035683, -0.130314, -0.055894, 0.165082, -0.15204, -0.070705, -0.101199, -0.084592, -0.172474, 0.282332, -0.650395, -0.092752, -0.325032, 0.117485, 0.116891, 0.115003, 0.06694, 0.063265, 0.123578, 0.138589, 0.12393, 0.109269, 0.105758, 0.105612, 0.12526, 0.30806, 0.339576, 0.119491, 0.111821, 0.110514]"
CCn1c(C(O)CC(=O)O)nc2cc(Cl)ccc12,"[-0.356326, 0.026756, -0.088778, 0.222387, 0.215032, -0.54627, -0.359424, 0.717016, -0.568154, -0.562887, -0.469412, 0.162489, -0.224331, 0.145422, -0.14978, -0.166324, -0.154184, 0.076247, 0.119566, 0.11232, 0.114783, 0.087398, 0.082954, 0.071659, 0.385084, 0.136755, 0.150833, 0.427367, 0.145085, 0.125808, 0.120909]"
CC(CSc1nncn1C1CC1)C(=O)c1ccc(F)c(F)c1,"[-0.342152, -0.048702, -0.143677, -0.064653, 0.186179, -0.282733, -0.274034, 0.060352, -0.057577, 0.086569, -0.242994, -0.250915, 0.442708, -0.449152, -0.008459, -0.109834, -0.189286, 0.176581, -0.133746, 0.19132, -0.132284, -0.221189, 0.113901, 0.117373, 0.110472, 0.074604, 0.125014, 0.112097, 0.136989, 0.084951, 0.12865, 0.128761, 0.127922, 0.132621, 0.114168, 0.147872, 0.152285]"
Cc1nn(C)c2c1C(c1ccccc1F)=NC(O)C(=O)N2,"[-0.385679, 0.24647, -0.39372, 0.130537, -0.241278, 0.232799, -0.274614, 0.285113, -0.094277, -0.097692, -0.115158, -0.061467, -0.227771, 0.273256, -0.151785, -0.445311, 0.254548, -0.556541, 0.496639, -0.512646, -0.421494, 0.13263, 0.137126, 0.123648, 0.121428, 0.144785, 0.118267, 0.116785, 0.108752, 0.111752, 0.143677, 0.077445, 0.387886, 0.33589]"
Cc1csc(CN(C)c2ccc(S(=O)(=O)C(C)(C)C)nc2)n1,"[-0.388432, 0.281868, -0.300198, 0.046503, 0.169393, -0.090945, -0.090751, -0.230814, 0.149935, -0.150409, -0.100884, 0.026303, 1.000678, -0.581824, -0.602489, 0.151645, -0.385504, -0.380491, -0.384958, -0.274537, -0.005927, -0.412054, 0.130379, 0.1292, 0.128798, 0.168127, 0.105146, 0.117932, 0.101306, 0.120039, 0.111322, 0.122031, 0.135664, 0.120087, 0.107215, 0.122956, 0.132283, 0.122783, 0.121113, 0.120544, 0.129024, 0.114198, 0.093744]"
CCCCS(=O)(=O)N1CC(NC(C)=O)C(c2ccc(C)o2)C1,"[-0.329677, -0.067734, -0.106573, -0.314013, 1.159878, -0.584264, -0.580151, -0.318456, -0.074459, 0.154943, -0.467804, 0.630737, -0.488289, -0.562099, -0.114593, 0.175831, -0.256687, -0.287981, 0.279172, -0.40486, -0.212031, -0.023537, 0.09974, 0.100625, 0.101269, 0.065832, 0.066735, 0.081992, 0.082382, 0.134676, 0.139927, 0.082921, 0.076358, 0.068318, 0.307155, 0.146304, 0.147305, 0.147128, 0.105963, 0.146555, 0.145672, 0.129334, 0.138133, 0.129363, 0.084491, 0.064474]"
Cc1cc(SCSc2cc(C)[o+]c(C)c2)cc(C)[o+]1,"[-0.454331, 0.441985, -0.281124, 0.174147, 0.087343, -0.22621, 0.138753, 0.166182, -0.26407, 0.437573, -0.451731, -0.142389, 0.441734, -0.449577, -0.278813, -0.267798, 0.430277, -0.45151, -0.14251, 0.175591, 0.171078, 0.174606, 0.165581, 0.149191, 0.17862, 0.182084, 0.170866, 0.174507, 0.176201, 0.170316, 0.174693, 0.172459, 0.155441, 0.181273, 0.172724, 0.175351, 0.171491]"
FC(F)(F)C(O)(C(=O)NC1C2CC3CC1CC(C2)C3)CC,"[-0.231082, 0.702552, -0.238693, -0.244804, 0.041148, -0.508259, 0.471951, -0.539319, -0.42527, 0.109417, -0.013134, -0.190104, 0.037125, -0.186586, -0.013087, -0.186742, 0.034684, -0.188275, -0.187668, -0.123625, -0.322224, 0.386243, 0.277609, 0.064742, 0.059974, 0.068614, 0.079276, 0.048504, 0.078959, 0.069357, 0.057747, 0.074173, 0.07468, 0.048799, 0.074113, 0.075423, 0.069092, 0.071421, 0.099672, 0.097526, 0.110937, 0.1115, 0.103632]"
CC(C)(C)OC(=O)n1c(C#N)cc2c(OCC(O)CO)cccc12,"[-0.441922, 0.459946, -0.443365, -0.427654, -0.338828, 0.704678, -0.526944, -0.195929, 0.113574, 0.254444, -0.422903, -0.179635, -0.08989, 0.248577, -0.22789, -0.020485, 0.16794, -0.573115, 0.062586, -0.545189, -0.271891, -0.0436, -0.22323, 0.177566, 0.13339, 0.127846, 0.131914, 0.128827, 0.132281, 0.132192, 0.128199, 0.126857, 0.128238, 0.155876, 0.078818, 0.082487, 0.049843, 0.386771, 0.074292, 0.057953, 0.370695, 0.12543, 0.112719, 0.11853]"
Cc1c(SCCN)c2ccccc2n1Cc1ccc(F)cc1,"[-0.386489, 0.177993, -0.147601, -0.127916, -0.181249, 0.082365, -0.679841, -0.019609, -0.122315, -0.130918, -0.103925, -0.190443, 0.103481, -0.086283, -0.059814, 0.044846, -0.094316, -0.216533, 0.299614, -0.16666, -0.229906, -0.114553, 0.127072, 0.133351, 0.125864, 0.096843, 0.109096, 0.06315, 0.057119, 0.277279, 0.254555, 0.100194, 0.101802, 0.100102, 0.115394, 0.093481, 0.098736, 0.10381, 0.13985, 0.141424, 0.110951]"
O=C1Nc2c(ccc(OCCCCCNO)c2)CC1,"[-0.582934, 0.589716, -0.425153, 0.207171, -0.026383, -0.109989, -0.27918, 0.278993, -0.252977, 0.066052, -0.161541, -0.120376, -0.151791, -0.023756, -0.259068, -0.451813, -0.331324, -0.13648, -0.258666, 0.329014, 0.111117, 0.115681, 0.060855, 0.061956, 0.083345, 0.084073, 0.070937, 0.068958, 0.072653, 0.077112, 0.066321, 0.071634, 0.232956, 0.361566, 0.142086, 0.093904, 0.084749, 0.12105, 0.119533]"
CC(C)(C)c1nnc(NC2CCCCC2)n(N)c1=O,"[-0.389903, 0.244602, -0.3872, -0.389063, -0.008894, -0.133129, -0.388325, 0.426507, -0.410989, 0.169972, -0.177827, -0.118333, -0.128248, -0.11965, -0.188305, -0.026853, -0.514992, 0.408791, -0.527317, 0.106726, 0.110091, 0.112678, 0.104236, 0.104787, 0.108907, 0.105874, 0.110083, 0.111994, 0.292238, 0.056981, 0.08024, 0.08074, 0.068255, 0.0713, 0.066721, 0.066707, 0.07301, 0.070055, 0.082523, 0.079426, 0.298163, 0.297422]"
CN(c1nccn2cnnc12)C1CCCN(Cc2ccccc2)C1,"[-0.214442, -0.08678, 0.265838, -0.422549, 0.033792, -0.144903, 0.06817, 0.036318, -0.257381, -0.258141, 0.125415, 0.086822, -0.18098, -0.132836, -0.023089, -0.198949, -0.078684, 0.085467, -0.152881, -0.096757, -0.11138, -0.099628, -0.137416, -0.089424, 0.113466, 0.106459, 0.110787, 0.104228, 0.130784, 0.139126, 0.055598, 0.083067, 0.077876, 0.085365, 0.074542, 0.054006, 0.055903, 0.080935, 0.055239, 0.10412, 0.101074, 0.101845, 0.101972, 0.101513, 0.085141, 0.061351]"
O=c1[nH]ccc(OC2=CC(C)(C)Oc3c2cc(C#N)cc3)c1,"[-0.62104, 0.560932, -0.329979, 0.129303, -0.340241, 0.340969, -0.207966, 0.231124, -0.312275, 0.415153, -0.429512, -0.42998, -0.257528, 0.277805, -0.108875, -0.111013, 0.010971, 0.27725, -0.46765, -0.075033, -0.21873, -0.41244, 0.329634, 0.110041, 0.135566, 0.152414, 0.131694, 0.129918, 0.127621, 0.131045, 0.129259, 0.131883, 0.1326, 0.123377, 0.14397, 0.169734]"
O=C(NCC1CCCO1)C1CN(c2nc3c(F)cccc3s2)C1,"[-0.556541, 0.538973, -0.4175, -0.051387, 0.183354, -0.192241, -0.152073, 0.075762, -0.333825, -0.121732, -0.046858, -0.153691, 0.283542, -0.43391, 0.074667, 0.231722, -0.141242, -0.242944, -0.079489, -0.156901, 0.003164, -0.050125, -0.032409, 0.289916, 0.076062, 0.093857, 0.044097, 0.086206, 0.091807, 0.076316, 0.081922, 0.03965, 0.054563, 0.106174, 0.087665, 0.084133, 0.141166, 0.112215, 0.120861, 0.089875, 0.095198]"
COc1ccccc1CNC(=O)Cn1c(=O)c(C(N)=O)cn(C)c1=O,"[-0.1296, -0.207253, 0.2165, -0.241648, -0.066975, -0.140319, -0.121747, -0.043981, 0.006317, -0.407822, 0.551246, -0.571974, -0.148567, -0.232354, 0.520442, -0.511932, -0.310842, 0.624121, -0.690914, -0.615737, 0.101364, -0.056167, -0.224647, 0.579887, -0.540495, 0.097593, 0.110335, 0.097159, 0.119343, 0.106584, 0.107198, 0.113205, 0.074869, 0.079871, 0.300275, 0.121656, 0.131089, 0.334087, 0.348154, 0.138228, 0.130893, 0.122989, 0.129571]"
COC(=O)c1c(NS(C)(=O)=O)c2cc(C)ccc2n1C,"[-0.129438, -0.235021, 0.54168, -0.536117, -0.157181, 0.16484, -0.521627, 1.271942, -0.536793, -0.59223, -0.580024, -0.09342, -0.180047, 0.131771, -0.369934, -0.141828, -0.189312, 0.127778, -8.1e-05, -0.21256, 0.105127, 0.104941, 0.110066, 0.323155, 0.191963, 0.181618, 0.198161, 0.110233, 0.117557, 0.114969, 0.113913, 0.110859, 0.11705, 0.111739, 0.11801, 0.108239]"
CC1(C)SC[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N1C(=O)CN,"[-0.437767, 0.335589, -0.42866, -0.151382, -0.169122, 0.014898, 0.520451, -0.544679, -0.439087, 0.018464, -0.154535, -0.28327, 0.704214, -0.542912, -0.554692, 0.64584, -0.540116, -0.526738, -0.241629, 0.499989, -0.550972, -0.060832, -0.660823, 0.134276, 0.129803, 0.118169, 0.117983, 0.131866, 0.126489, 0.123892, 0.113361, 0.079625, 0.309998, 0.09045, 0.101648, 0.106699, 0.124583, 0.132468, 0.421411, 0.425642, 0.089989, 0.1006, 0.285248, 0.28357]"
O=C1c2ccccc2S(=O)(=O)N1Cc1nc(=O)c2sccc2[nH]1,"[-0.496163, 0.496685, -0.053555, -0.068614, -0.068491, -0.060722, -0.062813, -0.114221, 1.141941, -0.523479, -0.513459, -0.325218, -0.083342, 0.409852, -0.51974, 0.562674, -0.545547, -0.240204, 0.13575, -0.147416, -0.206457, 0.239451, -0.346889, 0.130529, 0.122849, 0.123569, 0.132058, 0.130669, 0.126597, 0.160528, 0.147506, 0.315674]"
S(=O)(=O)(O[C@H]1[C@@H](CO)O[C@@H](n2c(=O)nc(N)cc2)[C@@H]1O)C,"[1.31022, -0.565841, -0.592477, -0.402806, 0.107132, 0.112035, 0.04432, -0.533665, -0.329188, 0.242624, -0.199297, 0.645051, -0.580792, -0.612686, 0.527841, -0.651071, -0.3592, 0.106254, 0.110243, -0.55505, -0.537817, 0.074495, 0.070155, 0.041771, 0.088245, 0.355002, 0.087531, 0.351656, 0.356029, 0.15257, 0.097422, 0.056302, 0.379573, 0.200138, 0.200081, 0.203196]"
O(c1nc(C#N)nc(N(C)C)c1N)c1ccccc1,"[-0.2406, 0.358879, -0.465554, 0.32853, 0.254162, -0.444715, -0.437975, 0.259022, -0.141465, -0.221086, -0.225053, 0.062186, -0.578885, 0.25382, -0.208918, -0.075875, -0.121589, -0.075763, -0.206329, 0.111557, 0.111145, 0.087633, 0.108942, 0.098596, 0.111686, 0.328067, 0.335937, 0.144958, 0.115061, 0.11328, 0.115504, 0.144842]"
COc1ccc(C(=O)Nc2noc3cccc(OC)c23)cc1,"[-0.131008, -0.211147, 0.270949, -0.210076, -0.088074, -0.093708, 0.552661, -0.505492, -0.415269, 0.335775, -0.292334, -0.088511, 0.233813, -0.234249, -0.033346, -0.278825, 0.271855, -0.195811, -0.128146, -0.241847, -0.066678, -0.240496, 0.09914, 0.11125, 0.098045, 0.131952, 0.111208, 0.295127, 0.141153, 0.113379, 0.125893, 0.111745, 0.101082, 0.101789, 0.120828, 0.127372]"
COC(=O)C(C)S(=O)(=O)N(C)c1ccncc1N,"[-0.129822, -0.258444, 0.600032, -0.483657, -0.229517, -0.336383, 1.120589, -0.541813, -0.544307, -0.294172, -0.205969, 0.097183, -0.202115, 0.049018, -0.330756, -0.016814, 0.198901, -0.639486, 0.117927, 0.109992, 0.112054, 0.143126, 0.129503, 0.131499, 0.13749, 0.104204, 0.133329, 0.109231, 0.130934, 0.085887, 0.09652, 0.282571, 0.323266]"
Cc1c(C(=O)N2CCOCC2)c(CC(C)C)nn1Cc1ccccc1,"[-0.383923, 0.173044, -0.282487, 0.516898, -0.563224, -0.187357, -0.068502, 0.039995, -0.299071, 0.035224, -0.076596, 0.181464, -0.213807, 0.138396, -0.364405, -0.365839, -0.3939, 0.10497, -0.084368, 0.075057, -0.135264, -0.089561, -0.104905, -0.089921, -0.154857, 0.141544, 0.126097, 0.125489, 0.1009, 0.07971, 0.0568, 0.078305, 0.08159, 0.053054, 0.091623, 0.081138, 0.089455, 0.093867, 0.044379, 0.102738, 0.09931, 0.101121, 0.102417, 0.104931, 0.104086, 0.094416, 0.111996, 0.108182, 0.106568, 0.103448, 0.102387, 0.107387]"
CCC(NC(=O)C(CS)C(C)c1ccccc1)C(=O)O,"[-0.31934, -0.117313, 0.040007, -0.431867, 0.528845, -0.500246, -0.124232, -0.112088, -0.252763, 0.02504, -0.368787, 0.075371, -0.157409, -0.096238, -0.1122, -0.098081, -0.146942, 0.638556, -0.55326, -0.523702, 0.099374, 0.103703, 0.098853, 0.08067, 0.075062, 0.098657, 0.300121, 0.084153, 0.110279, 0.090958, 0.137032, 0.063115, 0.098389, 0.109311, 0.113624, 0.10411, 0.10214, 0.102418, 0.103133, 0.107398, 0.42415]"
CC1=Nc2nc(CCCO)nn2C(c2ccc(C)o2)C1C(N)=O,"[-0.423353, 0.384644, -0.434381, 0.407853, -0.515416, 0.348567, -0.200769, -0.143512, 0.124402, -0.571338, -0.373449, 0.009158, 0.057107, 0.140066, -0.224704, -0.276502, 0.286263, -0.412689, -0.209247, -0.254821, 0.62196, -0.687863, -0.559948, 0.146786, 0.145503, 0.144061, 0.106744, 0.101796, 0.084744, 0.086678, 0.038239, 0.039237, 0.37717, 0.097515, 0.15205, 0.150818, 0.140383, 0.135555, 0.131625, 0.129243, 0.342459, 0.357365]"
O=c1cccc(Cl)n1CCCOCC(F)(F)F,"[-0.576577, 0.504208, -0.284616, 0.012009, -0.282636, 0.249639, -0.084607, -0.126766, -0.026189, -0.18843, 0.076635, -0.251199, -0.163432, 0.768908, -0.249689, -0.259964, -0.250823, 0.143374, 0.123285, 0.147258, 0.104392, 0.078816, 0.105981, 0.086666, 0.057867, 0.060362, 0.111774, 0.113755]"
Brc1cc2c(-c3cnoc3)nsc2s1,"[-0.037354, 0.008298, -0.181016, -0.027904, 0.219858, -0.075771, 0.009547, -0.208028, -0.030218, 0.029282, -0.385759, 0.207236, -0.090806, 0.12393, 0.145187, 0.153322, 0.140196]"
S(SC1=NCCN1)(=O)(=O)c1cc2c(cc1)cccc2,"[1.00294, -0.13546, 0.352583, -0.466533, 0.014839, 0.004367, -0.421871, -0.525606, -0.501491, -0.099888, -0.111532, 0.07489, 0.078267, -0.122626, -0.096336, -0.144559, -0.077146, -0.092298, -0.130587, 0.078582, 0.076504, 0.07521, 0.06508, 0.289977, 0.114532, 0.123318, 0.123022, 0.115762, 0.109712, 0.11008, 0.11627]"
CC(=O)c1ccc(-n2c(C)cn(CCC(N)=O)c2=O)cc1,"[-0.468397, 0.504324, -0.493923, -0.068093, -0.087167, -0.173445, 0.218759, -0.206592, 0.155145, -0.379616, -0.200687, -0.137621, 0.012653, -0.304953, 0.65458, -0.730832, -0.590222, 0.547115, -0.586519, -0.178818, -0.073962, 0.143179, 0.14214, 0.149379, 0.112448, 0.134115, 0.130287, 0.137836, 0.122639, 0.146873, 0.095208, 0.087504, 0.123717, 0.120758, 0.354776, 0.34984, 0.123519, 0.114055]"
COC1CCCN(C(=O)C2(N3CCCCC3)Cc3ccccc3C2)C1,"[-0.135958, -0.278823, 0.178545, -0.185357, -0.14116, -0.014908, -0.168341, 0.417057, -0.537596, 0.131491, -0.233302, -0.032697, -0.142885, -0.11771, -0.145148, -0.03368, -0.237188, 0.061199, -0.150333, -0.110618, -0.109674, -0.143812, 0.065138, -0.241905, -0.09583, 0.101185, 0.079329, 0.083211, 0.035667, 0.076458, 0.090968, 0.089852, 0.07962, 0.060747, 0.063535, 0.054951, 0.065392, 0.066305, 0.068551, 0.062997, 0.066565, 0.065231, 0.068126, 0.062188, 0.05748, 0.097116, 0.11159, 0.111526, 0.100746, 0.098958, 0.107361, 0.096048, 0.10992, 0.092828, 0.079043]"
BrC1=C[C@]2(C)[C@H](CC1=O)/C(=C(/OC(=O)C)C)CO2,"[-0.106962, -0.023192, -0.142285, 0.310019, -0.426225, -0.052191, -0.272873, 0.472742, -0.452558, -0.110178, 0.243007, -0.312469, 0.697539, -0.536189, -0.504376, -0.419135, 0.051752, -0.320545, 0.143151, 0.129281, 0.1265, 0.130894, 0.088456, 0.122686, 0.127323, 0.153339, 0.165224, 0.162264, 0.138454, 0.136504, 0.137753, 0.066709, 0.075581]"
Cc1cc(C)c(C#N)c(S(=O)(=O)N(C)c2ccccc2)n1,"[-0.415687, 0.360356, -0.254041, 0.210769, -0.389198, -0.061753, 0.280736, -0.409879, 0.068784, 1.088764, -0.547321, -0.561415, -0.291079, -0.20166, 0.179463, -0.163651, -0.081328, -0.101076, -0.082704, -0.154017, -0.349365, 0.138882, 0.13985, 0.138393, 0.145499, 0.1363, 0.142418, 0.14303, 0.126275, 0.101421, 0.100293, 0.122268, 0.108349, 0.107886, 0.103839, 0.1206]"
N#CC1(c2ccccc2)CCCN1C(=O)c1ccc(Br)o1,"[-0.424921, 0.24911, 0.185197, 0.028155, -0.127814, -0.087566, -0.100237, -0.082785, -0.135465, -0.181112, -0.127286, -0.020563, -0.204833, 0.453254, -0.508669, 0.09425, -0.189091, -0.228262, 0.20167, -0.05598, -0.149923, 0.101337, 0.107803, 0.104772, 0.108655, 0.111693, 0.105694, 0.111231, 0.099162, 0.085389, 0.075113, 0.078574, 0.158477, 0.164973]"
C=CCn1c(=O)n(CC=C)c(=O)n(Cc2ncc(Cl)n2C)c1=O,"[-0.329231, -0.054146, -0.004179, -0.265041, 0.606172, -0.53131, -0.26705, -0.003859, -0.05165, -0.331928, 0.610365, -0.532522, -0.26276, -0.08185, 0.247701, -0.414219, -0.110805, 0.106195, -0.083128, -0.036419, -0.208526, 0.601386, -0.526974, 0.137268, 0.141743, 0.101937, 0.107561, 0.101766, 0.100468, 0.108111, 0.101651, 0.137612, 0.141847, 0.117103, 0.117047, 0.138118, 0.118268, 0.13395, 0.119328]"
Cc1onc(-c2ccccc2)c1C(=O)N=c1sccn1C,"[-0.418716, 0.332102, -0.082418, -0.273566, 0.171937, 0.041452, -0.122929, -0.103879, -0.094218, -0.103379, -0.093749, -0.278971, 0.585555, -0.517978, -0.554599, 0.294642, 0.05221, -0.244847, -0.039109, 0.02304, -0.217689, 0.146051, 0.150934, 0.144614, 0.10766, 0.106417, 0.103533, 0.104928, 0.112789, 0.172187, 0.134087, 0.117426, 0.123175, 0.121309]"
CCC1CCCN(C(=O)C(Cc2cccc(F)c2)n2nnnc2C)C1,"[-0.324824, -0.106441, 0.007307, -0.156154, -0.138521, -0.025836, -0.162992, 0.433393, -0.544386, 0.004241, -0.208494, 0.138734, -0.188436, -0.054284, -0.243434, 0.312703, -0.165334, -0.276375, 0.029255, -0.132033, -0.09045, -0.345685, 0.327591, -0.407661, -0.051692, 0.0981, 0.101977, 0.099436, 0.06968, 0.069033, 0.056748, 0.078029, 0.071677, 0.080485, 0.087245, 0.074176, 0.066768, 0.074493, 0.117514, 0.110082, 0.101942, 0.109813, 0.141378, 0.139241, 0.160781, 0.149407, 0.147319, 0.074435, 0.09005]"
CCN1CCC2=C(C1)C(c1ccccc1)c1ccccc12,"[-0.352019, 0.019518, -0.213125, -0.022468, -0.168272, 0.001249, -0.005772, -0.062538, -0.086353, 0.094092, -0.159998, -0.094816, -0.114763, -0.091369, -0.137414, 0.035835, -0.141244, -0.115211, -0.10831, -0.149688, 0.014015, 0.107905, 0.10109, 0.106666, 0.037656, 0.065005, 0.069792, 0.040793, 0.088298, 0.089494, 0.074375, 0.057868, 0.095118, 0.104376, 0.101724, 0.102278, 0.100597, 0.104371, 0.107383, 0.100046, 0.100946, 0.102871]"
C=C(C)c1c(-c2ccc(OC)cc2)noc1C(C)(C)O,"[-0.392571, 0.214868, -0.382194, -0.156967, 0.132566, 0.015648, -0.095628, -0.213224, 0.267873, -0.214477, -0.133845, -0.241608, -0.086714, -0.285447, -0.046328, 0.12458, 0.393143, -0.43663, -0.43521, -0.579672, 0.140009, 0.138901, 0.121495, 0.121171, 0.121958, 0.103149, 0.12981, 0.098, 0.111507, 0.097159, 0.1232, 0.112334, 0.123122, 0.130145, 0.120183, 0.120331, 0.125844, 0.127412, 0.386107]"
NCC(O)c1nnc(-c2c(Cl)cccc2Cl)o1,"[-0.667105, -0.010186, 0.133171, -0.534459, 0.308468, -0.296837, -0.276816, 0.332286, -0.129624, 0.155819, -0.085333, -0.169566, -0.029601, -0.165105, 0.153887, -0.087947, -0.223847, 0.283185, 0.285486, 0.079394, 0.076608, 0.08991, 0.381308, 0.138472, 0.123836, 0.134596]"
CCCN1CCCC(c2cccc([S+](C)(=O)O)c2)C1,"[-0.322282, -0.095913, -0.035977, -0.202581, -0.024704, -0.141777, -0.148777, -0.038911, 0.106646, -0.077129, -0.06457, -0.080616, -0.154494, 1.231272, -0.55441, -0.504846, -0.569007, -0.117253, -0.068039, 0.101091, 0.092908, 0.099633, 0.071996, 0.065547, 0.031986, 0.065991, 0.049446, 0.063787, 0.088952, 0.080104, 0.074132, 0.079343, 0.067574, 0.122478, 0.13307, 0.127323, 0.230363, 0.231072, 0.226099, 0.495579, 0.129145, 0.07504, 0.060709]"
COc1nc(C)cc(C)c1CN1CC2(CCOC2)CCC1=O,"[-0.119736, -0.22241, 0.389622, -0.490918, 0.334774, -0.398153, -0.318148, 0.172802, -0.364239, -0.146516, -0.022106, -0.165689, -0.089574, 0.104373, -0.21343, 0.067263, -0.304218, 0.008657, -0.169885, -0.255586, 0.510226, -0.572076, 0.102675, 0.097823, 0.09325, 0.124754, 0.122578, 0.123456, 0.118386, 0.120879, 0.117204, 0.12288, 0.087124, 0.086453, 0.058884, 0.080941, 0.092695, 0.087307, 0.041699, 0.065527, 0.071577, 0.05391, 0.085212, 0.081285, 0.118633, 0.109835]"
S1c2nnc(C)n2N(C(=O)C)C(c2cc(OC)ccc2)=C1C(=O)C,"[0.056781, 0.159575, -0.281278, -0.311604, 0.319778, -0.416422, -0.021066, -0.121885, 0.578069, -0.486343, -0.476113, 0.078123, 0.058695, -0.253059, 0.273627, -0.21142, -0.134434, -0.235403, -0.048179, -0.168512, -0.168253, 0.532931, -0.43871, -0.480888, 0.158632, 0.142789, 0.151965, 0.162357, 0.158602, 0.15961, 0.127819, 0.112228, 0.09895, 0.097091, 0.12324, 0.110341, 0.115046, 0.162619, 0.145271, 0.169431]"
O=C(N1N(c2ccccc2)C(=O)CC1)c1ccccc1,"[-0.483805, 0.459032, -0.133421, -0.100897, 0.172704, -0.175674, -0.079131, -0.120569, -0.081351, -0.180234, 0.520949, -0.516043, -0.276581, -0.027389, -0.040146, -0.108625, -0.089344, -0.086607, -0.089268, -0.111244, 0.127074, 0.104595, 0.101426, 0.1064, 0.106482, 0.14183, 0.135091, 0.090746, 0.080003, 0.11864, 0.109968, 0.108238, 0.107199, 0.109951]"
CCN(CC)C1SC=C(c2ccc([N+](=O)[O-])cc2)S1,"[-0.354145, 0.027935, -0.215694, 0.015096, -0.361262, 0.082437, -0.078811, -0.209883, -0.010248, 0.112804, -0.120506, -0.105594, 0.050521, 0.586682, -0.397351, -0.397883, -0.099341, -0.120266, -0.066381, 0.106211, 0.108664, 0.106462, 0.054787, 0.071464, 0.054119, 0.071377, 0.104475, 0.10922, 0.115354, 0.078278, 0.163838, 0.128287, 0.134068, 0.129626, 0.12566]"
s1c(N(C)C)ccc1/C=C/C(=O)c1c(O)oc(C)cc1=O,"[-0.024062, 0.124789, -0.05883, -0.218856, -0.226694, -0.260815, -0.111385, 0.00027, -0.037326, -0.26775, 0.486041, -0.508872, -0.385665, 0.521045, -0.466232, -0.254864, 0.379821, -0.418077, -0.407841, 0.474673, -0.517396, 0.11022, 0.11553, 0.098444, 0.109631, 0.118792, 0.097147, 0.134162, 0.131967, 0.111795, 0.120423, 0.427318, 0.143765, 0.145048, 0.14499, 0.168794]"
CCCn1cc(C(N)C(C)(C)c2ccccc2)cn1,"[-0.325333, -0.099349, -0.0561, 0.177839, -0.156167, -0.043143, 0.141806, -0.706246, 0.124234, -0.381222, -0.378077, 0.056519, -0.141265, -0.096386, -0.112515, -0.096399, -0.153002, -0.065435, -0.347591, 0.102753, 0.103075, 0.103611, 0.078635, 0.071217, 0.097209, 0.077004, 0.135631, 0.051137, 0.282653, 0.277877, 0.103482, 0.115501, 0.108311, 0.11315, 0.102414, 0.104948, 0.098947, 0.101956, 0.099811, 0.101729, 0.105806, 0.120976]"
BrCc1c(O)c(C)ncc1CBr,"[-0.170224, -0.103885, -0.015158, 0.176462, -0.465184, 0.187228, -0.402978, -0.355314, 0.016043, 0.020699, -0.105614, -0.183985, 0.122166, 0.136035, 0.403363, 0.128108, 0.124534, 0.144958, 0.092804, 0.129152, 0.120788]"
Brc1cc(C(=O)/C=C/c2ccccc2)c(=O)c(O)cc1,"[-0.137856, 0.084192, -0.072819, -0.138621, 0.45787, -0.468506, -0.24282, -0.036929, 0.085899, -0.128348, -0.094535, -0.095837, -0.096633, -0.137315, 0.38101, -0.412092, 0.230866, -0.449799, -0.243532, -0.080312, 0.12914, 0.127563, 0.11433, 0.109328, 0.107868, 0.106177, 0.107477, 0.113289, 0.409035, 0.142841, 0.129069]"
O=c1[nH]cc(I)c2cccnc12,"[-0.544954, 0.496966, -0.315051, 0.062249, -0.099051, -0.07918, 0.048545, -0.080209, -0.108928, 0.094539, -0.310313, 0.063101, 0.325199, 0.120101, 0.107693, 0.124985, 0.094306]"
ClCCn1nnc2n(c1=O)cnc2C(=O)N=[N+]=[N-],"[-0.163711, -0.061585, -0.054575, -0.041491, -0.015984, -0.202719, 0.173879, -0.152517, 0.570864, -0.496022, 0.172677, -0.341417, -0.002993, 0.557323, -0.458533, -0.357976, 0.444367, -0.155856, 0.116588, 0.113912, 0.108816, 0.110532, 0.136422]"
Cn1cc(C(=O)N2CCC23CN(CC2CCC2)C3)cn1,"[-0.254569, 0.228616, -0.10552, -0.163602, 0.50868, -0.53477, -0.258308, -0.020275, -0.228913, 0.2381, -0.128641, -0.212904, -0.062252, 0.027027, -0.169757, -0.125476, -0.175885, -0.121439, -0.021707, -0.332055, 0.120987, 0.136863, 0.121951, 0.137197, 0.078366, 0.069235, 0.104035, 0.100519, 0.082229, 0.08365, 0.043834, 0.061864, 0.055381, 0.072886, 0.072492, 0.067216, 0.065536, 0.073087, 0.066929, 0.07923, 0.089342, 0.130821]"
Cc1ncc(C2CN(C)C3=C2C=NC3Br)o1,"[-0.440965, 0.456688, -0.454939, -0.110963, 0.158498, -0.040547, -0.052652, -0.064112, -0.228901, 0.091886, -0.13811, 0.117393, -0.453604, 0.142338, -0.151327, -0.23766, 0.149463, 0.153347, 0.149031, 0.134512, 0.096394, 0.08584, 0.083549, 0.111841, 0.113101, 0.093574, 0.11212, 0.124204]"
O=C1N(c2ccc(OC)cc2)C(=O)[C@H]2ON=C(c3cnccc3)[C@@H]12,"[-0.463852, 0.526191, -0.242166, 0.156393, -0.127954, -0.231004, 0.263711, -0.212941, -0.132164, -0.207648, -0.140543, 0.48672, -0.45875, 0.04407, -0.120983, -0.195101, 0.151562, -0.013085, 0.080937, -0.337625, 0.098897, -0.137205, -0.068311, -0.219783, 0.127603, 0.127257, 0.097707, 0.111265, 0.097361, 0.137603, 0.128216, 0.116045, 0.090088, 0.086768, 0.121486, 0.112682, 0.146549]"
O=C1CCSc2nnc(-c3ccc(Cl)cc3)n21,"[-0.460106, 0.579892, -0.270677, -0.12439, -0.032385, 0.214524, -0.290151, -0.271409, 0.257216, 0.003221, -0.093818, -0.159637, 0.166112, -0.139936, -0.161072, -0.074484, -0.196291, 0.140566, 0.143987, 0.117419, 0.135352, 0.124231, 0.135464, 0.135105, 0.121268]"
s1c([C@@H]2O[C@H](CO)[C@@H](F)[C@H]2O)nc(C(=O)N)c1,"[0.105505, 0.125491, 0.110115, -0.321897, 0.08925, 0.046183, -0.544567, 0.123788, -0.201636, 0.14507, -0.546677, -0.352556, 0.06244, 0.582507, -0.585694, -0.68363, -0.203784, 0.092019, 0.074191, 0.075413, 0.061462, 0.384612, 0.058995, 0.051815, 0.386752, 0.35684, 0.33157, 0.17642]"
C=CCN(CC=C)C(=O)C=C(C)c1ccccc1F,"[-0.337362, -0.058867, -0.025242, -0.182142, -0.02286, -0.049401, -0.344574, 0.527853, -0.573106, -0.309464, 0.164717, -0.3749, -0.064326, -0.11654, -0.122404, -0.072174, -0.227873, 0.251471, -0.154327, 0.140604, 0.13485, 0.10431, 0.081677, 0.083575, 0.101943, 0.080533, 0.098983, 0.134531, 0.139948, 0.140465, 0.125365, 0.125134, 0.13053, 0.11037, 0.108496, 0.109715, 0.140494]"
O=C(Nc1ccccc1)N1CCCN2CCCN=C12,"[-0.58128, 0.641664, -0.446653, 0.256536, -0.206045, -0.085964, -0.135326, -0.082416, -0.201521, -0.261112, -0.00234, -0.181862, -0.013159, -0.206202, -0.011483, -0.187281, 0.052978, -0.520812, 0.417436, 0.276354, 0.118699, 0.102212, 0.09905, 0.103207, 0.126936, 0.08451, 0.071628, 0.105567, 0.092989, 0.07977, 0.064458, 0.077765, 0.06342, 0.088233, 0.084767, 0.059596, 0.055682]"
COc1cccc2c(=O)c(C(=O)O)cn(CC(C)(C)C)c12,"[-0.13363, -0.212974, 0.174911, -0.188455, -0.08433, -0.101984, -0.091796, 0.410856, -0.502593, -0.28987, 0.675462, -0.597913, -0.529784, 0.077601, -0.009425, -0.117505, 0.255079, -0.391254, -0.392647, -0.38473, 0.057302, 0.097322, 0.094465, 0.109196, 0.133606, 0.114988, 0.117249, 0.417908, 0.114646, 0.093193, 0.087819, 0.114378, 0.110436, 0.104499, 0.1097, 0.107423, 0.11748, 0.114013, 0.109318, 0.110041]"
O=C1O[C@@H](C)CCC/C=C\[C@H]2[C@@](O)(C/C=C\1)C[C@H](O)C2,"[-0.546403, 0.647154, -0.323147, 0.252161, -0.406096, -0.195592, -0.115717, -0.120124, -0.107003, -0.140093, -0.04943, 0.334353, -0.595486, -0.21253, -0.019364, -0.303452, -0.299071, 0.274011, -0.586427, -0.232046, 0.023197, 0.120831, 0.124861, 0.118286, 0.085452, 0.086531, 0.070547, 0.071672, 0.080626, 0.078805, 0.088112, 0.086301, 0.07336, 0.371021, 0.099375, 0.113685, 0.096704, 0.1475, 0.103389, 0.119561, 0.020921, 0.385319, 0.085456, 0.092789]"
O=c1[nH]n2c(=O)cc(-c3ccccc3)[nH]c2c1Cc1cccs1,"[-0.561887, 0.485671, -0.328314, -0.059237, 0.517998, -0.530754, -0.399847, 0.262264, 0.016014, -0.117452, -0.087837, -0.088211, -0.084177, -0.127229, -0.326454, 0.263969, -0.253707, -0.125993, 0.036669, -0.182028, -0.113096, -0.197522, 0.019754, 0.318363, 0.16506, 0.115128, 0.112358, 0.108759, 0.11322, 0.104806, 0.319548, 0.119827, 0.096388, 0.131418, 0.125617, 0.150917]"
O=c1nc(N)ccn1[C@@H]1O[C@](C#N)(CO)[C@@H](O)C1,"[-0.589977, 0.639731, -0.618925, 0.527518, -0.653756, -0.37972, 0.114628, -0.219791, 0.318351, -0.31992, 0.153834, 0.242901, -0.401489, 0.016381, -0.501725, 0.204128, -0.55078, -0.306408, 0.355409, 0.34788, 0.149362, 0.114237, 0.064191, 0.081561, 0.096011, 0.376282, 0.079659, 0.393892, 0.134971, 0.131564]"
CC(=O)c1cccc(NC(=O)Nc2cc3sccc3n2C)c1,"[-0.471863, 0.517178, -0.492261, -0.032542, -0.13881, -0.077751, -0.176235, 0.253335, -0.47259, 0.683434, -0.554442, -0.507662, 0.259605, -0.358482, -0.051911, 0.028977, -0.202125, -0.193117, 0.079439, -0.03757, -0.206107, -0.212989, 0.144026, 0.143471, 0.152662, 0.108336, 0.111719, 0.132574, 0.326876, 0.331051, 0.159794, 0.14672, 0.134793, 0.113474, 0.114477, 0.119306, 0.125208]"
Cc1nn(S(=O)(=O)c2ccc(Cl)s2)c(C)c1Cl,"[-0.382994, 0.222566, -0.340236, -0.114901, 1.144473, -0.531974, -0.524559, -0.218562, -0.041945, -0.178244, 0.073608, -0.02558, 0.16235, 0.186049, -0.390653, -0.101707, -0.069135, 0.131728, 0.140017, 0.132621, 0.146764, 0.162123, 0.144364, 0.140482, 0.133346]"
N#Cc1c(N2CCOCC2)ccn2c(=O)c3ccccc3nc12,"[-0.476037, 0.299388, -0.217144, 0.222275, -0.056292, -0.081296, 0.042805, -0.298059, 0.040393, -0.078354, -0.258881, 0.078629, -0.120389, 0.488837, -0.526204, -0.155207, -0.075891, -0.120469, -0.053845, -0.177223, 0.251656, -0.484994, 0.339539, 0.087764, 0.106771, 0.062037, 0.082991, 0.05656, 0.090604, 0.093631, 0.106785, 0.138967, 0.131756, 0.113736, 0.109781, 0.10637, 0.129011]"
N#Cc1nc2cccc(F)c2n1-c1ccc(CN)cn1,"[-0.365449, 0.236118, 0.267433, -0.409398, 0.174831, -0.166446, -0.07216, -0.225193, 0.232251, -0.143895, -0.014132, -0.092282, 0.299996, -0.198376, -0.081569, 0.039088, 0.036145, -0.687425, 0.081131, -0.369752, 0.13189, 0.11718, 0.145757, 0.143316, 0.121399, 0.045916, 0.080123, 0.293842, 0.290188, 0.089473]"
Brc1cc2c(cc1)C1=NCCCN1S2,"[-0.12478, 0.131779, -0.178694, 0.039744, -0.042107, -0.057792, -0.156955, 0.298637, -0.459321, 0.036053, -0.175124, -0.006893, -0.201404, 0.036913, 0.141318, 0.119637, 0.128796, 0.068492, 0.064997, 0.094233, 0.087197, 0.069475, 0.085799]"
CN(CCN)C(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C[C@@H]1O2,"[-0.228769, -0.140752, -0.065244, 0.041055, -0.684136, 0.445889, -0.541854, 0.017658, -0.327112, 0.342241, -0.144012, -0.175725, -0.080879, 0.075791, -0.143893, -0.098807, -0.105567, -0.090969, -0.148073, -0.113505, 0.134515, -0.336647, 0.098968, 0.119141, 0.101741, 0.076685, 0.078991, 0.065594, 0.07565, 0.271939, 0.278555, 0.073254, 0.063792, 0.066325, 0.09217, 0.081524, 0.076964, 0.103547, 0.103889, 0.10393, 0.10082, 0.105353, 0.080836, 0.067427, 0.081699]"
O=C(NN=C(C)C)[C@H](Oc1cc2c(cc1)cccc2)C,"[-0.525585, 0.48812, -0.266057, -0.271444, 0.33506, -0.420844, -0.417598, 0.1211, -0.265029, 0.274318, -0.307907, 0.099004, 0.041437, -0.111165, -0.20802, -0.138486, -0.114522, -0.095174, -0.1543, -0.388334, 0.2672, 0.141373, 0.135386, 0.134705, 0.129331, 0.128401, 0.130317, 0.078198, 0.127819, 0.109376, 0.131341, 0.107762, 0.104887, 0.10526, 0.110002, 0.120421, 0.130677, 0.132973]"
O=C1/C(C)=C/CC[C@@](O)(C)C(=O)[C@H]2[C@@H](C(=C)C(=O)C2)C1,"[-0.477601, 0.5242, -0.054851, -0.476106, -0.115506, -0.110807, -0.20561, 0.276706, -0.577768, -0.414249, 0.37616, -0.443079, -0.097576, -0.018745, -0.008303, -0.271396, 0.468069, -0.475923, -0.271919, -0.170264, 0.15319, 0.140806, 0.143056, 0.10064, 0.071861, 0.091738, 0.097366, 0.091025, 0.374553, 0.126446, 0.139152, 0.121581, 0.076165, 0.082024, 0.143486, 0.146183, 0.126711, 0.136411, 0.091925, 0.090248]"
N#Cc1cccc(OS(=O)(=O)c2ccccc2Br)c1,"[-0.441774, 0.278148, 0.073554, -0.143425, -0.048111, -0.203731, 0.310746, -0.354152, 1.20746, -0.543938, -0.544766, -0.148417, -0.064846, -0.086453, -0.037537, -0.126836, 0.112631, -0.072341, -0.218654, 0.127672, 0.122471, 0.143389, 0.130875, 0.123434, 0.118648, 0.135836, 0.150117]"
Cc1ccc(NC(=O)CN2CCCC2)c2c1CC(C)(C)O2,"[-0.360959, 0.123395, -0.195738, -0.165704, 0.10329, -0.422635, 0.5746, -0.611418, -0.169998, -0.184157, -0.021376, -0.144715, -0.142522, -0.03368, 0.136676, -0.060685, -0.241307, 0.39718, -0.427675, -0.429325, -0.277847, 0.114559, 0.11579, 0.118123, 0.104427, 0.120055, 0.320575, 0.086439, 0.089125, 0.062898, 0.05173, 0.069613, 0.067862, 0.068631, 0.070957, 0.07868, 0.05503, 0.104925, 0.10538, 0.126618, 0.124038, 0.12588, 0.117495, 0.127006, 0.128764]"
CC(C)(C)OC(=O)c1nc[nH]c(=O)c1OCc1ccccc1,"[-0.425184, 0.451151, -0.439568, -0.440095, -0.320111, 0.592622, -0.491015, 0.027318, -0.394275, 0.255572, -0.356316, 0.478286, -0.543483, 0.033131, -0.198906, 0.02031, 0.063673, -0.130367, -0.084275, -0.1069, -0.097502, -0.151422, 0.124465, 0.124377, 0.122538, 0.124181, 0.128916, 0.121889, 0.127501, 0.129508, 0.125278, 0.099289, 0.344766, 0.080766, 0.086831, 0.101845, 0.10403, 0.101839, 0.102501, 0.106837]"
O=C(O[C@H]1C(C)(C)[C@@]23OO[C@@H](C=C2)C[C@]3(C)CC1)C,"[-0.555495, 0.68434, -0.308804, 0.151648, 0.118084, -0.387633, -0.374202, 0.166253, -0.170756, -0.196306, 0.180327, -0.162141, -0.167889, -0.252025, 0.128455, -0.37839, -0.175712, -0.194529, -0.497898, 0.055559, 0.113262, 0.114028, 0.113844, 0.115149, 0.118455, 0.108312, 0.082465, 0.123274, 0.119693, 0.09616, 0.096723, 0.104344, 0.107302, 0.112572, 0.080999, 0.086735, 0.083848, 0.094756, 0.159309, 0.156244, 0.149642]"
O=C1N(CC)[C@H](C)[C@H](C(=O)OC)[C@H](CCc2ccccc2)N1,"[-0.642811, 0.619269, -0.247328, 0.035264, -0.357484, 0.16877, -0.397209, -0.233671, 0.594431, -0.514992, -0.248375, -0.12729, 0.175272, -0.195571, -0.169138, 0.111673, -0.157865, -0.094218, -0.114797, -0.094802, -0.160227, -0.492356, 0.084935, 0.058065, 0.112166, 0.110378, 0.102646, 0.057695, 0.118944, 0.116817, 0.123907, 0.12061, 0.103241, 0.111918, 0.105409, 0.052558, 0.077718, 0.087132, 0.083952, 0.087973, 0.102659, 0.101785, 0.100605, 0.102416, 0.107891, 0.312036]"
CCOC(=O)C(C)(C)n1nc(C#N)cc1-c1ccccn1,"[-0.376763, 0.128682, -0.287834, 0.543202, -0.495206, 0.171662, -0.406672, -0.402464, 0.118386, -0.275376, 0.124501, 0.276323, -0.429152, -0.279351, 0.076655, 0.195091, -0.169655, -0.031697, -0.1439, 0.094651, -0.334774, 0.121764, 0.118035, 0.115468, 0.071596, 0.064681, 0.130008, 0.116889, 0.136062, 0.127794, 0.142393, 0.127996, 0.168406, 0.127613, 0.11865, 0.123609, 0.092727]"
CC(C#N)N(C)S(=O)(=O)CCc1ccccc1,"[-0.38158, 0.153744, 0.261596, -0.437335, -0.312189, -0.214634, 1.149148, -0.578211, -0.576688, -0.301934, -0.147674, 0.106412, -0.156915, -0.091384, -0.109927, -0.09217, -0.155465, 0.135574, 0.139034, 0.125321, 0.108875, 0.122688, 0.117908, 0.104359, 0.143291, 0.145754, 0.099772, 0.102895, 0.111611, 0.104688, 0.106373, 0.105019, 0.112046]"
CC(N)C(OCc1cccs1)c1ccccc1Cl,"[-0.399342, 0.213614, -0.711091, 0.103308, -0.285745, 0.035974, 0.004448, -0.166823, -0.115641, -0.192122, 0.047151, -0.023991, -0.109703, -0.104325, -0.082796, -0.159202, 0.110259, -0.130147, 0.109617, 0.106904, 0.109496, 0.051773, 0.272822, 0.287189, 0.044426, 0.066297, 0.071385, 0.126967, 0.122289, 0.150279, 0.107867, 0.105902, 0.109538, 0.123423]"
S(=O)(=O)(N(C)C)c1cc2[n+](C)c(C)n(CC)c2cc1,"[1.093819, -0.554866, -0.543498, -0.225592, -0.212208, -0.216768, -0.088013, -0.144629, 0.089177, -0.001653, -0.224769, 0.346099, -0.44187, -0.061634, 0.025746, -0.361953, 0.094742, -0.141044, -0.064039, 0.103754, 0.108424, 0.122737, 0.119197, 0.118113, 0.102723, 0.147592, 0.136477, 0.139635, 0.150655, 0.170965, 0.172175, 0.178291, 0.105493, 0.101044, 0.123037, 0.12048, 0.136593, 0.142946, 0.132621]"
CC(C)n1c(CC(F)(F)F)nc2c1CCC(N)C2,"[-0.390915, 0.220037, -0.391162, -0.108838, 0.274349, -0.428653, 0.797754, -0.263401, -0.245993, -0.255334, -0.500181, 0.115453, 0.041687, -0.169484, -0.172772, 0.22075, -0.727123, -0.219181, 0.123875, 0.114039, 0.118409, 0.051179, 0.123216, 0.118181, 0.116412, 0.158614, 0.175197, 0.086617, 0.079977, 0.08122, 0.085625, 0.014087, 0.284866, 0.283546, 0.091868, 0.096078]"
Cn1nc(N)c2c3c(c(C(C)(C)C)nc12)CNCC3,"[-0.233376, 0.105445, -0.442847, 0.349888, -0.673681, -0.231371, 0.113779, -0.092798, 0.178402, 0.215719, -0.384828, -0.37654, -0.38306, -0.40178, 0.226663, -0.001727, -0.434577, 0.020078, -0.181259, 0.123438, 0.107911, 0.118709, 0.319875, 0.329132, 0.10999, 0.105489, 0.11196, 0.103907, 0.10015, 0.106552, 0.105988, 0.113499, 0.113772, 0.067545, 0.046261, 0.250708, 0.038317, 0.068435, 0.089534, 0.096696]"
O=c1nc(O)c(Cl)cn1Cc1c(F)cccc1Br,"[-0.560986, 0.62025, -0.546926, 0.485453, -0.453933, -0.118155, -0.078985, 0.047257, -0.109938, -0.051641, -0.098084, 0.266961, -0.148416, -0.228316, -0.039783, -0.161704, 0.081161, -0.071211, 0.4037, 0.132855, 0.111565, 0.12111, 0.147177, 0.122381, 0.128208]"
COc1ccccc1NC(NC(=O)N(C)C)C(Cl)(Cl)Cl,"[-0.129951, -0.220767, 0.167367, -0.219994, -0.092915, -0.122905, -0.166693, 0.113337, -0.432873, 0.204191, -0.506214, 0.625393, -0.586413, -0.171652, -0.204696, -0.212527, 0.233444, -0.103883, -0.111663, -0.109259, 0.096246, 0.092061, 0.105694, 0.123005, 0.103794, 0.105206, 0.122762, 0.271831, 0.096693, 0.302717, 0.101116, 0.094607, 0.118913, 0.10247, 0.096097, 0.11546]"
CC(C)Sc1nc(NC(=O)c2ccnc(F)c2)n[nH]1,"[-0.3742, 0.156196, -0.36695, -0.123344, 0.286057, -0.532076, 0.471175, -0.427961, 0.53673, -0.499537, 0.032648, -0.194868, 0.133264, -0.414581, 0.455619, -0.166489, -0.263903, -0.360703, -0.169664, 0.112146, 0.112809, 0.117314, 0.076647, 0.113296, 0.1232, 0.118896, 0.32005, 0.129134, 0.101628, 0.165425, 0.332042]"
COc1ccc(CC(=O)n2[nH]c(=O)cc(C)c2=O)cc1OC,"[-0.13291, -0.188898, 0.134543, -0.220391, -0.161217, 0.113633, -0.307167, 0.544083, -0.476523, -0.089576, -0.310031, 0.536084, -0.570993, -0.24203, 0.100339, -0.366292, 0.437956, -0.491101, -0.266797, 0.159663, -0.201481, -0.130359, 0.096604, 0.097357, 0.108323, 0.120272, 0.111899, 0.142164, 0.143846, 0.323907, 0.164253, 0.132245, 0.138225, 0.138376, 0.133182, 0.094736, 0.092577, 0.091499]"
COc1ccc2c(c1C)C1(CCNC1)CCS2,"[-0.132366, -0.197995, 0.185283, -0.241128, -0.134959, 0.002268, -0.034356, 0.013424, -0.357256, 0.107588, -0.207566, 0.023815, -0.442308, -0.050644, -0.169332, -0.121994, -0.13266, 0.092405, 0.106771, 0.094285, 0.117335, 0.114794, 0.115593, 0.115001, 0.114402, 0.083868, 0.075965, 0.052064, 0.065808, 0.229634, 0.071135, 0.076637, 0.084694, 0.084651, 0.095017, 0.100127]"
O=C(/C=C(\O)C(=O)O)NCc1cc(F)cc(F)c1,"[-0.589086, 0.577791, -0.395843, 0.238229, -0.466413, 0.594121, -0.507993, -0.509476, -0.398857, -0.010868, 0.134892, -0.307903, 0.344782, -0.156925, -0.366383, 0.34609, -0.156806, -0.309175, 0.149325, 0.401451, 0.422011, 0.313445, 0.085466, 0.085355, 0.15175, 0.178985, 0.152037]"
Cc1ccccc1OC1CC(N(C)C(C)C)c2ccccc21,"[-0.352777, 0.053231, -0.152555, -0.13935, -0.089051, -0.239873, 0.202752, -0.254538, 0.175786, -0.263369, 0.089008, -0.220237, -0.21827, 0.203635, -0.39367, -0.381067, 0.013189, -0.135293, -0.09915, -0.107306, -0.128569, -0.000499, 0.112663, 0.110468, 0.11636, 0.106541, 0.0996, 0.103839, 0.116203, 0.048084, 0.106014, 0.092277, 0.058281, 0.104876, 0.070863, 0.097231, 0.034521, 0.11382, 0.110817, 0.105505, 0.10922, 0.10583, 0.105771, 0.095961, 0.100758, 0.10142, 0.111049]"
COc1ccc(CC(NC(=O)C(C)N)P(=O)(O)O)cc1OC,"[-0.129876, -0.215067, 0.139147, -0.205218, -0.174747, 0.099842, -0.179094, -0.095295, -0.414647, 0.507416, -0.574429, 0.129866, -0.373672, -0.699704, 1.317951, -0.816292, -0.687803, -0.684413, -0.265615, 0.143842, -0.187442, -0.143363, 0.098537, 0.092962, 0.09202, 0.12599, 0.112343, 0.099462, 0.104627, 0.118686, 0.306026, 0.067196, 0.120757, 0.119722, 0.121218, 0.290367, 0.270676, 0.460564, 0.462902, 0.126188, 0.111457, 0.104278, 0.102635]"
CC=Cc1cccnc1S(=O)(=O)NC(C)(C)C,"[-0.330947, -0.00032, -0.182977, 0.086672, -0.085959, -0.123996, 0.093699, -0.312801, 0.009891, 1.15134, -0.600344, -0.574782, -0.576957, 0.419081, -0.430396, -0.406011, -0.414263, 0.116109, 0.11744, 0.113113, 0.087804, 0.115622, 0.120957, 0.125249, 0.093489, 0.317443, 0.124214, 0.116764, 0.115231, 0.118953, 0.116174, 0.123357, 0.120406, 0.11686, 0.119888]"
O=c1n([C@@H]2O[C@](N=[N+]=[N-])(CO)[C@H](O)[C@@H]2O)ccc(=O)[nH]1,"[-0.595261, 0.644246, -0.200207, 0.255618, -0.358994, 0.307475, -0.373633, 0.42479, -0.251739, 0.002884, -0.501543, 0.112404, -0.525286, 0.112303, -0.538292, 0.112391, -0.366321, 0.601122, -0.556847, -0.47772, 0.056839, 0.099034, 0.077158, 0.369825, 0.078093, 0.370632, 0.077914, 0.407087, 0.125798, 0.161258, 0.348973]"
Cc1cn2nc(Oc3cccnc3Br)sc2n1,"[-0.381009, 0.23714, -0.229019, 0.144641, -0.301797, 0.2709, -0.180955, 0.160055, -0.12086, -0.1231, 0.103511, -0.316723, 0.139919, -0.068237, 0.012459, 0.191486, -0.470371, 0.125136, 0.128343, 0.129398, 0.160929, 0.155051, 0.131024, 0.102079]"
CNc1snc(C)c1C(=O)NCCc1cc(OC)ccc1OC,"[-0.170087, -0.261795, 0.184229, 0.083726, -0.448976, 0.32297, -0.396959, -0.342903, 0.547847, -0.579378, -0.419779, 0.036376, -0.185831, 0.029878, -0.257448, 0.235348, -0.221494, -0.129994, -0.23421, -0.215147, 0.169748, -0.204715, -0.131042, 0.096674, 0.119448, 0.097101, 0.299599, 0.133081, 0.13566, 0.142245, 0.284971, 0.080788, 0.067288, 0.093816, 0.085654, 0.133969, 0.091665, 0.092086, 0.106798, 0.120328, 0.1163, 0.094188, 0.09239, 0.105588]"
CC(NCc1nnc2n1CC(C(F)(F)F)CC2)C(=O)NC(C)(C)C,"[-0.380823, 0.076158, -0.429236, -0.062826, 0.219632, -0.318497, -0.331512, 0.26495, -0.114552, -0.021236, -0.19745, 0.753144, -0.260556, -0.24716, -0.236984, -0.12667, -0.201905, 0.537657, -0.599338, -0.474692, 0.398771, -0.412368, -0.419947, -0.417204, 0.116345, 0.117339, 0.119222, 0.05863, 0.240297, 0.106935, 0.092896, 0.097127, 0.099156, 0.132254, 0.100017, 0.101064, 0.110894, 0.122319, 0.305283, 0.126654, 0.119319, 0.117917, 0.119919, 0.12272, 0.119814, 0.121281, 0.115087, 0.120154]"
CCOC(=O)c1cn2cc(Cl)cc(C(F)(F)F)c2n1,"[-0.366808, 0.123183, -0.297637, 0.562415, -0.504982, 0.036407, -0.128761, 0.07484, -0.049515, 0.102213, -0.09122, -0.115157, -0.181639, 0.773448, -0.238456, -0.243877, -0.239574, 0.269662, -0.419545, 0.118753, 0.114655, 0.115475, 0.066376, 0.068538, 0.156869, 0.147174, 0.147165]"
CC(C)(Oc1ccc([C@H]2C[C@H]2Cl)cc1)C(=O)O,"[-0.428169, 0.276285, -0.429357, -0.300864, 0.282107, -0.237711, -0.121306, 0.054746, -0.077004, -0.27748, 0.050803, -0.193948, -0.127843, -0.224018, 0.618379, -0.560831, -0.52651, 0.136535, 0.144658, 0.134103, 0.135779, 0.132048, 0.135687, 0.126477, 0.114956, 0.104633, 0.135521, 0.132835, 0.111028, 0.112355, 0.130651, 0.435457]"
CC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)C1(CCCCCC1)N2,"[-0.43655, 0.457393, -0.424813, -0.437076, -0.363608, 0.669363, -0.606677, -0.244744, -0.002538, -0.257816, 0.398025, -0.249363, 0.003362, -0.495908, 0.513454, -0.565054, 0.150958, -0.178621, -0.113126, -0.126103, -0.126748, -0.106954, -0.181272, -0.537509, 0.127153, 0.121295, 0.122142, 0.120873, 0.120272, 0.121413, 0.125646, 0.127793, 0.120949, 0.05762, 0.087326, 0.098932, 0.109527, 0.105549, 0.108357, 0.085706, 0.066128, 0.327337, 0.080875, 0.081487, 0.066803, 0.076989, 0.062378, 0.062192, 0.060226, 0.068349, 0.067938, 0.066007, 0.083033, 0.073463, 0.258167]"
CCCc1sc(C(=O)Nc2ccon2)cc1Br,"[-0.325885, -0.066343, -0.158906, 0.005388, 0.100055, -0.13076, 0.562941, -0.493229, -0.413343, 0.353225, -0.339835, 0.070359, -0.040091, -0.303813, -0.171232, 0.024263, -0.087511, 0.101471, 0.102364, 0.103594, 0.065897, 0.069856, 0.093826, 0.100707, 0.319966, 0.176439, 0.135546, 0.14505]"
CC1CCCCN1C1CN(CCc2ccccc2)C1,"[-0.386058, 0.171904, -0.183066, -0.1134, -0.148288, -0.032103, -0.289359, 0.093868, -0.088696, -0.239258, -0.028033, -0.204593, 0.111213, -0.17, -0.101262, -0.12541, -0.10376, -0.16628, -0.100202, 0.117037, 0.112189, 0.113457, 0.024029, 0.079366, 0.068827, 0.060788, 0.069988, 0.068854, 0.071401, 0.061196, 0.062255, 0.033029, 0.081166, 0.075996, 0.067029, 0.065093, 0.087698, 0.088124, 0.114124, 0.107339, 0.108055, 0.107114, 0.114143, 0.068539, 0.075949]"
O=C1OCC/C1=C\C(=O)[C@H]1C(=C)CC[C@H]2[C@@](CO)(C)[C@@H](O)CC[C@]12C,"[-0.519343, 0.555298, -0.277853, 0.067939, -0.211613, 0.045783, -0.230892, 0.468317, -0.447431, -0.198592, 0.168158, -0.4237, -0.168192, -0.145586, -0.063532, 0.045042, 0.060781, -0.526077, -0.37618, 0.211187, -0.595433, -0.176799, -0.189815, 0.160251, -0.385283, 0.081211, 0.081342, 0.125819, 0.124361, 0.124436, 0.090603, 0.135804, 0.135682, 0.087766, 0.081636, 0.07475, 0.07667, 0.050306, 0.064171, 0.055009, 0.384636, 0.113421, 0.111291, 0.109295, 0.01621, 0.351381, 0.085901, 0.092093, 0.080192, 0.076926, 0.112377, 0.115934, 0.114346]"
CC(c1nc2ccccc2n1C)N1CCCNCC1,"[-0.371258, 0.085447, 0.25531, -0.47747, 0.146423, -0.159918, -0.123479, -0.106808, -0.190034, 0.073628, -0.049904, -0.219407, -0.221113, -0.028688, -0.174274, 0.016966, -0.459505, 0.013572, -0.046849, 0.123548, 0.121952, 0.110363, 0.041869, 0.120089, 0.102248, 0.102573, 0.112771, 0.113315, 0.130404, 0.108979, 0.070282, 0.040362, 0.076608, 0.08803, 0.062149, 0.044362, 0.239918, 0.049618, 0.047425, 0.058809, 0.071687]"
CCN(c1ccc(F)cc1CNC(C)C)C(C)C,"[-0.353782, 0.024807, -0.262574, 0.111168, -0.13294, -0.245417, 0.288053, -0.177605, -0.269374, 0.055326, -0.019833, -0.468357, 0.251787, -0.381734, -0.399712, 0.213697, -0.386645, -0.391177, 0.101864, 0.109457, 0.110945, 0.065809, 0.038224, 0.117434, 0.139599, 0.120724, 0.083517, 0.046294, 0.252354, 0.031883, 0.106736, 0.102573, 0.111916, 0.103661, 0.109177, 0.112191, 0.020028, 0.107253, 0.119361, 0.105169, 0.106683, 0.111462, 0.11]"
Clc1c2c(ccc1)C(OC)(O)N(C1(C(=O)N)CCCCC1)C2=O,"[-0.094167, 0.166974, -0.139622, -0.031291, -0.109762, -0.04525, -0.168026, 0.558722, -0.305732, -0.113244, -0.589721, -0.385515, 0.145523, 0.568677, -0.542657, -0.698165, -0.202261, -0.112953, -0.121439, -0.123858, -0.187914, 0.514214, -0.489317, 0.115344, 0.117037, 0.133878, 0.108453, 0.091916, 0.085585, 0.397994, 0.330224, 0.348738, 0.095323, 0.075078, 0.076538, 0.073436, 0.064898, 0.06641, 0.077898, 0.065022, 0.091598, 0.09141]"
NCC(O)Cc1nnc2c(O)c3c(nn12)CCC3,"[-0.67934, 0.011585, 0.251517, -0.572841, -0.279441, 0.238393, -0.286765, -0.287798, 0.117264, 0.234141, -0.42588, -0.13752, 0.227313, -0.316618, 0.091571, -0.188667, -0.102275, -0.136343, 0.280089, 0.287789, 0.031105, 0.083393, 0.017763, 0.349428, 0.115574, 0.122928, 0.413324, 0.105583, 0.105454, 0.078264, 0.078867, 0.087401, 0.084742]"
O=C1CC(C2=CC=CC3N=CC=C23)C2C(CN1)N=C1C=CC=CN21,"[-0.607122, 0.572824, -0.282592, -0.028483, 0.026787, -0.128961, -0.11732, -0.114159, 0.103495, -0.400586, 0.12914, -0.208802, 0.030842, 0.036067, 0.105461, -0.016625, -0.428236, -0.576838, 0.3539, -0.22941, -0.022235, -0.228647, 0.050597, -0.089341, 0.113544, 0.127141, 0.076802, 0.113658, 0.11011, 0.117228, 0.108183, 0.102993, 0.138104, 0.062281, 0.061626, 0.069972, 0.098735, 0.311181, 0.135552, 0.115694, 0.121281, 0.08616]"
Fc1nccc(Br)c1Br,"[-0.147332, 0.421364, -0.400189, 0.144628, -0.198448, 0.129801, -0.058905, -0.102953, -0.036915, 0.103249, 0.145701]"
S(=O)(=O)(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)N,"[1.38016, -0.599004, -0.593614, -0.597772, 0.276395, -0.33555, 0.093691, 0.070815, -0.536947, 0.114218, -0.585402, 0.118449, -0.559944, 0.120439, -0.536513, -0.84228, 0.33066, 0.052704, 0.055963, 0.0648, 0.065627, 0.395054, 0.045869, 0.369128, 0.056362, 0.39671, 0.055872, 0.379632, 0.372763, 0.371713]"
Clc1c(C(=O)NCC23C4C5C2C2C3C4C52)cc(OC)cc1,"[-0.07824, 0.079108, -0.06685, 0.533523, -0.573012, -0.418358, -0.011818, 0.065885, -0.096732, -0.061424, -0.10568, -0.068818, -0.10283, -0.05945, -0.06058, -0.211562, 0.260623, -0.209048, -0.135334, -0.221211, -0.125608, 0.315354, 0.067444, 0.076553, 0.072859, 0.068132, 0.074795, 0.069905, 0.073451, 0.067545, 0.068577, 0.145342, 0.112035, 0.097674, 0.099112, 0.12704, 0.131596]"
S(=O)(=O)(NN=C(N)c1ncccc1)c1c(C(F)(F)F)cccc1,"[1.15531, -0.580648, -0.584285, -0.40767, -0.388407, 0.381525, -0.633627, 0.153789, -0.351626, 0.096181, -0.140359, -0.039926, -0.140146, -0.090185, -0.109345, 0.763063, -0.257034, -0.235386, -0.244194, -0.080111, -0.049629, -0.067302, -0.057323, 0.308894, 0.340749, 0.330699, 0.086767, 0.11762, 0.11728, 0.119966, 0.123871, 0.11721, 0.119091, 0.125184]"
NC(=O)C1(Oc2ccc(F)cc2F)CCCCC1,"[-0.678734, 0.558933, -0.580177, 0.191104, -0.298675, 0.12821, -0.131877, -0.239019, 0.317229, -0.160559, -0.353583, 0.226224, -0.129198, -0.211878, -0.112578, -0.121643, -0.117697, -0.211949, 0.336025, 0.348548, 0.132603, 0.145539, 0.176942, 0.090601, 0.097778, 0.059214, 0.074694, 0.068165, 0.070875, 0.057528, 0.073676, 0.101309, 0.092374]"
O=c1oc(/C=C/C)cc2c1-c1c(c(C=O)c(OC)c(O)c1O)CO2,"[-0.52583, 0.567783, -0.269954, 0.346208, -0.247214, 0.045169, -0.338439, -0.398459, 0.327785, -0.267837, -0.04736, 0.02775, -0.168469, 0.324834, -0.433672, 0.109191, -0.236163, -0.133965, 0.072987, -0.46642, 0.211502, -0.413656, 0.035873, -0.208303, 0.134513, 0.09505, 0.119301, 0.121216, 0.121653, 0.160592, 0.04461, 0.095221, 0.095946, 0.114162, 0.401775, 0.400599, 0.100009, 0.082012]"
COc1cc2cc(C#N)nc(C)c2c(OC)c1OC,"[-0.131278, -0.171376, 0.201224, -0.323731, 0.137087, -0.197239, 0.182496, 0.258983, -0.433055, -0.416318, 0.330167, -0.408651, -0.140314, 0.151806, -0.147668, -0.135007, 0.016396, -0.199504, -0.140699, 0.114408, 0.104319, 0.104304, 0.128939, 0.13852, 0.131627, 0.120478, 0.131061, 0.099718, 0.096486, 0.106544, 0.089319, 0.09395, 0.107007]"
COCCNc1nnc(-c2cc(C)sc2C(C)C)s1,"[-0.135211, -0.26238, 0.02709, -0.001167, -0.357082, 0.297138, -0.330378, -0.220308, 0.137617, -0.042275, -0.236917, 0.095316, -0.355771, -0.000357, -0.016218, 0.108243, -0.362551, -0.366124, -0.062076, 0.099092, 0.080193, 0.082029, 0.05957, 0.058622, 0.084194, 0.089444, 0.30168, 0.132602, 0.122749, 0.122836, 0.132843, 0.067241, 0.110021, 0.105522, 0.11069, 0.106365, 0.111519, 0.106203]"
O=C1N2C(=C3N=c4c(cccc4)=C3CC2)N(C)c2c1cccc2,"[-0.511124, 0.484781, -0.149824, 0.261528, -0.006001, -0.486925, 0.197045, -0.058379, -0.128278, -0.13567, -0.097351, -0.186557, -0.0261, -0.171467, -0.013228, -0.022938, -0.218335, 0.171687, -0.141144, -0.060935, -0.117678, -0.042733, -0.190194, 0.098194, 0.097844, 0.096245, 0.113659, 0.109483, 0.091862, 0.086419, 0.10298, 0.119508, 0.131248, 0.119782, 0.121408, 0.118123, 0.115875, 0.127188]"
Cn1c(O)c(-c2cc(=O)[nH][nH]2)c(=O)c2ccccc12,"[-0.234294, -0.088771, 0.414936, -0.452587, -0.309921, 0.261276, -0.424631, 0.53495, -0.597869, -0.33699, -0.259119, 0.39702, -0.511084, -0.112406, -0.077304, -0.113664, -0.06217, -0.195173, 0.160428, 0.137414, 0.119875, 0.128666, 0.409352, 0.164773, 0.299997, 0.284254, 0.117709, 0.112894, 0.111853, 0.120587]"
s1c(C2c3oc(CO)cc(=O)c3OC(N)=C2C#N)ccc1,"[0.054615, -0.008836, -0.036754, 0.144586, -0.154306, 0.25567, 0.035993, -0.514977, -0.362801, 0.411056, -0.499408, -0.00195, -0.177257, 0.451726, -0.644479, -0.275441, 0.301385, -0.489291, -0.169647, -0.108682, -0.185394, 0.116239, 0.08176, 0.103719, 0.376449, 0.164713, 0.35814, 0.364729, 0.13306, 0.122417, 0.152965]"
COc1c(F)c(F)c(S(N)(=O)=O)c(F)c1F,"[-0.137343, -0.140048, 0.098645, 0.070225, -0.097674, 0.206665, -0.10313, -0.344508, 1.269724, -0.799315, -0.58184, -0.585245, 0.223852, -0.09902, 0.056672, -0.103751, 0.115588, 0.110826, 0.111724, 0.361089, 0.366862]"
BrCC(=O)N1CCC(n2c3c([nH]c2=O)cccc3)CC1,"[-0.110751, -0.216665, 0.505437, -0.545869, -0.176709, -0.024684, -0.217927, 0.146374, -0.207868, 0.09689, 0.154, -0.435362, 0.610124, -0.602119, -0.195033, -0.116405, -0.112043, -0.183394, -0.208552, -0.019464, 0.152588, 0.140683, 0.081984, 0.080807, 0.07112, 0.107598, 0.066795, 0.344686, 0.127344, 0.103886, 0.107393, 0.106012, 0.093589, 0.104993, 0.093482, 0.077058]"
N#Cc1c(F)cccc1NCc1ccc(CO)c(F)c1,"[-0.453709, 0.301413, -0.203528, 0.307084, -0.143276, -0.292779, -0.002851, -0.253836, 0.261259, -0.352342, -0.00822, 0.095906, -0.171445, -0.1028, -0.049071, 0.096467, -0.543622, 0.250636, -0.155462, -0.281781, 0.148214, 0.113023, 0.121538, 0.275657, 0.07913, 0.076372, 0.11768, 0.118449, 0.057, 0.061757, 0.388409, 0.144726]"
Nc1ccc2c(c1)C=NCCN2C(=O)c1ccco1,"[-0.668678, 0.306472, -0.214436, -0.130844, 0.11012, 0.00044, -0.267638, 0.111232, -0.346113, -0.009597, -0.039845, -0.187908, 0.458158, -0.527718, 0.086673, -0.211323, -0.201615, 0.03171, -0.139954, 0.325048, 0.323667, 0.123943, 0.128005, 0.1267, 0.08154, 0.070541, 0.084043, 0.079933, 0.072333, 0.159299, 0.146965, 0.118848]"
COCCN1CCCc2sc(C(=O)N(C)c3ccccc3)nc21,"[-0.129107, -0.269332, 0.04086, -0.057726, -0.174968, -0.028653, -0.139283, -0.127486, -0.110365, 0.044544, 0.047024, 0.459018, -0.528214, -0.122306, -0.218541, 0.176826, -0.165072, -0.088965, -0.111569, -0.091205, -0.18746, -0.355206, 0.230465, 0.075871, 0.079358, 0.094355, 0.058642, 0.059999, 0.087875, 0.063157, 0.076869, 0.062432, 0.082699, 0.090198, 0.093799, 0.085111, 0.112329, 0.114808, 0.102489, 0.128124, 0.107285, 0.103206, 0.105983, 0.122127]"
C=C1CCO[C@]2([C@@H](O)[C@@](C)(O)CO)NC(=O)[C@@]1(NC)NC2=O,"[-0.35785, 0.07152, -0.209387, 0.077748, -0.317598, 0.246023, 0.061288, -0.518092, 0.306909, -0.432566, -0.599821, 0.046694, -0.538123, -0.46336, 0.482854, -0.520196, 0.220465, -0.424341, -0.175374, -0.437219, 0.465487, -0.534113, 0.141772, 0.147297, 0.110634, 0.108273, 0.085993, 0.061062, 0.068143, 0.381443, 0.127945, 0.11943, 0.126694, 0.368667, 0.05688, 0.079947, 0.374055, 0.31711, 0.258944, 0.086027, 0.098042, 0.104419, 0.326276]"
CNC(=O)CNS(=O)(=O)c1c(C)c(Cl)cc(C)c1Cl,"[-0.156962, -0.374215, 0.522089, -0.580431, -0.090201, -0.52714, 1.168122, -0.566238, -0.551905, -0.209485, 0.126219, -0.376702, 0.095236, -0.106977, -0.178215, 0.123626, -0.370258, 0.084722, -0.071214, 0.095823, 0.111131, 0.092323, 0.292759, 0.112011, 0.105237, 0.318568, 0.137016, 0.135767, 0.117272, 0.135966, 0.126498, 0.131986, 0.127575]"
C=CCN(C[C@@H](C)C(=O)O)S(=O)(=O)c1cccs1,"[-0.302756, -0.062311, -0.005527, -0.317111, -0.028915, -0.095857, -0.345766, 0.666938, -0.562297, -0.555307, 1.115585, -0.542437, -0.549226, -0.218116, -0.088855, -0.112835, -0.162673, 0.153466, 0.145019, 0.130013, 0.085825, 0.082293, 0.087479, 0.082683, 0.090417, 0.093117, 0.1143, 0.11537, 0.128628, 0.418025, 0.142918, 0.136313, 0.161599]"
O=C(Cc1cnn(-c2ccccc2)c1)Nc1nc(-c2ccccn2)n[nH]1,"[-0.541, 0.598184, -0.292525, 0.006181, -0.062582, -0.293634, 0.151291, 0.144933, -0.166547, -0.074277, -0.111324, -0.07922, -0.181199, -0.144295, -0.446693, 0.48291, -0.533919, 0.251631, 0.183266, -0.156868, -0.036593, -0.149461, 0.091381, -0.352798, -0.298399, -0.200933, 0.144033, 0.141186, 0.132843, 0.118181, 0.111975, 0.10688, 0.110973, 0.11827, 0.14868, 0.313191, 0.120738, 0.111037, 0.118457, 0.089702, 0.326344]"
CCn1cc(Br)c(C(=O)N2CC(C)OC(C)C2)n1,"[-0.355337, -0.002144, 0.185779, -0.138827, -0.041343, -0.064144, 0.012178, 0.466237, -0.537702, -0.147067, -0.112658, 0.223542, -0.392027, -0.336958, 0.230112, -0.395431, -0.108037, -0.32184, 0.113067, 0.119589, 0.121482, 0.096989, 0.085141, 0.152239, 0.089802, 0.093947, 0.018549, 0.120684, 0.118607, 0.118845, 0.033329, 0.120029, 0.119951, 0.118678, 0.088154, 0.106583]"
CC1Oc2ccc(S(=O)(=O)NCC(C)(C)O)cc2NC1=O,"[-0.390544, 0.121186, -0.241885, 0.193171, -0.184164, -0.079054, -0.1177, 1.155162, -0.592516, -0.584018, -0.530366, -0.065482, 0.404382, -0.408927, -0.435271, -0.598719, -0.167849, 0.12677, -0.38216, 0.512561, -0.549107, 0.133358, 0.137835, 0.124494, 0.095587, 0.145621, 0.126679, 0.318869, 0.091814, 0.075119, 0.120037, 0.120043, 0.105813, 0.122558, 0.115985, 0.12554, 0.380012, 0.141495, 0.333674]"
CCOC(=O)C=C(C)NS(=O)(=O)c1ccc(NC(C)=O)cc1,"[-0.369883, 0.125512, -0.31166, 0.621474, -0.568032, -0.485248, 0.423864, -0.437276, -0.544499, 1.18693, -0.563716, -0.568823, -0.154919, -0.050307, -0.192481, 0.272991, -0.446839, 0.649365, -0.485726, -0.566685, -0.188002, -0.046235, 0.115167, 0.113036, 0.11436, 0.06065, 0.060357, 0.145225, 0.145244, 0.147557, 0.15191, 0.325301, 0.128701, 0.138349, 0.326323, 0.162542, 0.161578, 0.147125, 0.13127, 0.125503]"
COCc1cc(C)nc(SCC(=O)NC2CCCCC2C)c1C#N,"[-0.13902, -0.235171, 0.010635, 0.128532, -0.271348, 0.359802, -0.407427, -0.394363, 0.188172, -0.031239, -0.279351, 0.583715, -0.558803, -0.446074, 0.141441, -0.183128, -0.112572, -0.125784, -0.152515, 0.026962, -0.359269, -0.112415, 0.28687, -0.436414, 0.084921, 0.105081, 0.085482, 0.079213, 0.078878, 0.136329, 0.136509, 0.130596, 0.136462, 0.139938, 0.133522, 0.292179, 0.062137, 0.073385, 0.079896, 0.062858, 0.067589, 0.068333, 0.068545, 0.06881, 0.069371, 0.05325, 0.095162, 0.101613, 0.108704]"
CC1(c2ccccc2)C(=O)C(C)(c2ccccc2)C1=O,"[-0.341304, -0.066591, 0.076113, -0.145892, -0.091056, -0.102616, -0.092542, -0.148037, 0.399769, -0.397157, -0.066293, -0.342934, 0.076136, -0.147242, -0.092196, -0.102909, -0.090895, -0.145583, 0.400195, -0.397009, 0.119464, 0.129129, 0.128516, 0.107408, 0.106184, 0.101701, 0.106574, 0.110074, 0.128952, 0.129501, 0.11989, 0.109126, 0.106544, 0.101689, 0.106133, 0.10716]"
Cn1c(-c2cccc(F)c2)c(CN)c2ccccc12,"[-0.213248, -0.019061, 0.041427, 0.08614, -0.166305, -0.053881, -0.233076, 0.308706, -0.163822, -0.263902, -0.133412, 0.064223, -0.691532, -0.034144, -0.131864, -0.13514, -0.107768, -0.19557, 0.102165, 0.108225, 0.115291, 0.108816, 0.116192, 0.111444, 0.139585, 0.143504, 0.0698, 0.060495, 0.279607, 0.271911, 0.102611, 0.09976, 0.09862, 0.114203]"
Cc1noc(C)c1C(=O)n1cc2c(n1)-c1cc(F)ccc1SC2,"[-0.38992, 0.279792, -0.283623, -0.072687, 0.317139, -0.422183, -0.315579, 0.530739, -0.455609, 0.041923, -0.11499, -0.014736, 0.12517, -0.30319, 0.033658, -0.23755, 0.293121, -0.162118, -0.211981, -0.102064, 0.014695, -0.098989, -0.147358, 0.144796, 0.143297, 0.147523, 0.159856, 0.151996, 0.150101, 0.138222, 0.148581, 0.146555, 0.121046, 0.133607, 0.110759]"
CCn1c(Cn2ccnc2-c2nccs2)nc2ccncc12,"[-0.358488, 0.043804, -0.089132, 0.298367, -0.114012, 0.022268, -0.105028, -0.02322, -0.40706, 0.182518, 0.095539, -0.323718, 0.036645, -0.227917, 0.105197, -0.491119, 0.183244, -0.2053, 0.062733, -0.348879, 0.021238, 0.0302, 0.115234, 0.112099, 0.121912, 0.087135, 0.071764, 0.114138, 0.127663, 0.138661, 0.12531, 0.115762, 0.168008, 0.137618, 0.085004, 0.091812]"
COc1ccc(I)n2nc(N)nc12,"[-0.135363, -0.171188, 0.165977, -0.212703, -0.160265, 0.068722, -0.046838, 0.153972, -0.462897, 0.534828, -0.663829, -0.552593, 0.199868, 0.114557, 0.101038, 0.102014, 0.131569, 0.140256, 0.343741, 0.349132]"
Cc1nc2ncnc(N)c2c(-c2ccccc2)c1C(C)C,"[-0.40304, 0.316289, -0.442077, 0.380428, -0.488372, 0.28703, -0.511822, 0.473979, -0.633379, -0.205823, 0.047772, 0.057025, -0.137611, -0.084269, -0.102171, -0.085948, -0.140707, -0.078188, 0.106831, -0.36609, -0.362876, 0.123833, 0.135919, 0.131741, 0.079031, 0.306047, 0.34726, 0.113831, 0.109025, 0.107527, 0.108923, 0.118392, 0.047905, 0.103177, 0.107373, 0.112257, 0.108486, 0.106839, 0.10545]"
COc1ccccc1-c1c(C)sc(C#N)c1NC(C)=O,"[-0.133961, -0.201134, 0.20564, -0.237496, -0.0648, -0.133691, -0.108546, -0.027773, -0.093422, 0.079571, -0.354794, 0.047353, -0.143019, 0.309867, -0.464419, 0.192536, -0.420269, 0.636794, -0.4837, -0.515693, 0.096861, 0.116999, 0.105324, 0.123395, 0.110206, 0.10903, 0.115148, 0.133244, 0.131135, 0.132274, 0.279859, 0.1479, 0.15389, 0.155692]"
CC(N(C)S(=O)(=O)Cc1cccc(N)c1)C(C)(C)C,"[-0.389281, 0.1174, -0.29875, -0.204315, 1.142021, -0.580519, -0.588135, -0.347503, 0.139112, -0.19968, -0.070339, -0.231954, 0.306249, -0.671027, -0.277842, 0.21839, -0.382478, -0.384842, -0.381359, 0.117835, 0.119152, 0.113228, 0.060265, 0.113533, 0.102704, 0.097667, 0.149352, 0.149574, 0.109461, 0.104531, 0.119369, 0.324107, 0.316983, 0.126968, 0.108032, 0.109471, 0.104803, 0.1038, 0.107092, 0.106873, 0.110773, 0.101441, 0.107836]"
Cc1nnc(Oc2ccccc2C#N)c(C#N)c1C,"[-0.39834, 0.196676, -0.17604, -0.271268, 0.34428, -0.228283, 0.235685, -0.18303, -0.038402, -0.103593, -0.081669, -0.047371, 0.292399, -0.428184, -0.108552, 0.304556, -0.411856, 0.127051, -0.374003, 0.136918, 0.137156, 0.13415, 0.147528, 0.118316, 0.120276, 0.132327, 0.141996, 0.146554, 0.134723]"
NC(=O)c1onc(S(=O)(=O)c2ccc(F)cc2F)c1N,"[-0.708846, 0.571441, -0.572337, -0.089482, -0.011383, -0.15186, -0.108526, 1.076711, -0.537874, -0.554758, -0.262718, -0.007429, -0.244631, 0.364913, -0.146686, -0.349296, 0.34739, -0.132624, 0.225282, -0.597627, 0.350793, 0.364279, 0.138187, 0.158133, 0.188884, 0.351525, 0.338539]"
N#Cc1ncnc(C(F)(F)F)c1Cc1nccs1,"[-0.361701, 0.259443, 0.203689, -0.334987, 0.274539, -0.310462, 0.045423, 0.739106, -0.233161, -0.229226, -0.239437, 0.042466, -0.227276, 0.18851, -0.358659, 0.037974, -0.217791, 0.06356, 0.104905, 0.130172, 0.135785, 0.11968, 0.167449]"
C=C(C)[C@@](C)(C#CCN1CCCCC1)OCCC#N,"[-0.39393, 0.127055, -0.366955, 0.341986, -0.425094, -0.186656, -0.082118, 0.014566, -0.225288, -0.02856, -0.154356, -0.115392, -0.154044, -0.035019, -0.322234, 0.075069, -0.196016, 0.343599, -0.48654, 0.138908, 0.135822, 0.118728, 0.122647, 0.121311, 0.136409, 0.139454, 0.123173, 0.094407, 0.067626, 0.064767, 0.061081, 0.075634, 0.06991, 0.063453, 0.064728, 0.075081, 0.070187, 0.065106, 0.061706, 0.062761, 0.058497, 0.139839, 0.138693]"
CC(C)(C)OC(=O)NC1(Cn2cc(C(=O)O)nn2)CC1,"[-0.442249, 0.454929, -0.440808, -0.422039, -0.360277, 0.738534, -0.603588, -0.537981, 0.265931, -0.130348, 0.151409, -0.07474, -0.040133, 0.642054, -0.5331, -0.56803, -0.214179, -0.132682, -0.279924, -0.271743, 0.129709, 0.122728, 0.129107, 0.127891, 0.123924, 0.128863, 0.12259, 0.123757, 0.124637, 0.329075, 0.107124, 0.113093, 0.161636, 0.433072, 0.130833, 0.12898, 0.12721, 0.134736]"
CNC(=O)C1Sc2nnc(C)n2NC1c1ccccc1,"[-0.157578, -0.363279, 0.523167, -0.54358, -0.154288, -0.035063, 0.154105, -0.310155, -0.32251, 0.282126, -0.407051, 0.022513, -0.30396, 0.082688, 0.026992, -0.132629, -0.081929, -0.097505, -0.092677, -0.142707, 0.101312, 0.102226, 0.110149, 0.298418, 0.113329, 0.133094, 0.140446, 0.160343, 0.265276, 0.095899, 0.101924, 0.10866, 0.105962, 0.107018, 0.109264]"
CCN1CCC(O)(C(C(=O)O)c2ccccc2)CC1,"[-0.352292, 0.02252, -0.222312, -0.008763, -0.236876, 0.34915, -0.573338, -0.255449, 0.689967, -0.550785, -0.554095, 0.100268, -0.150468, -0.093733, -0.108328, -0.091755, -0.142592, -0.254638, -0.018758, 0.106521, 0.106128, 0.101177, 0.036803, 0.05909, 0.069796, 0.042992, 0.090093, 0.106255, 0.383746, 0.103368, 0.418656, 0.108451, 0.102692, 0.102141, 0.105449, 0.113814, 0.097048, 0.091548, 0.038418, 0.06809]"
C=CCc1c(C)nc(Cc2ccccc2)n2cnnc12,"[-0.345327, -0.016634, -0.14249, -0.074843, 0.265068, -0.389574, -0.417109, 0.371048, -0.270964, 0.121788, -0.15524, -0.092132, -0.107882, -0.092216, -0.15193, -0.089985, 0.052545, -0.233151, -0.316225, 0.231499, 0.136431, 0.132158, 0.094087, 0.103403, 0.100742, 0.118474, 0.134236, 0.129801, 0.121248, 0.125282, 0.109123, 0.102459, 0.102575, 0.102798, 0.109992, 0.130944]"
CCOc1c(F)c(F)c(C(=O)O)c(OCC)c1F,"[-0.364685, 0.110391, -0.186305, 0.091375, 0.042435, -0.106411, 0.194806, -0.112699, -0.300138, 0.692861, -0.561165, -0.548722, 0.1744, -0.185034, 0.110764, -0.364076, 0.040072, -0.124483, 0.118655, 0.118056, 0.115174, 0.070995, 0.071679, 0.419045, 0.066579, 0.066466, 0.11726, 0.110839, 0.121868]"
Cc1cc2c(cc1C)N(C(C)C(=O)O)C(=O)C(C)(C)N2,"[-0.358984, 0.09752, -0.271078, 0.153879, 0.079711, -0.250685, 0.077164, -0.356166, -0.184251, 0.051386, -0.3767, 0.638693, -0.539125, -0.541899, 0.456322, -0.506536, 0.24391, -0.411991, -0.401377, -0.434026, 0.112465, 0.112725, 0.115483, 0.121793, 0.114301, 0.109665, 0.116139, 0.109879, 0.101905, 0.122722, 0.122457, 0.127044, 0.422375, 0.125102, 0.12808, 0.118991, 0.122961, 0.122299, 0.124405, 0.283442]"
FC(F)(F)c1nc2n(c(C3=NNC(=O)CC3C)ccc2OC)c1,"[-0.244126, 0.757363, -0.249728, -0.245091, -0.040205, -0.410587, 0.201488, 0.032648, 0.073702, 0.103316, -0.22022, -0.26332, 0.567688, -0.549629, -0.293469, 0.033848, -0.353465, -0.146202, -0.232788, 0.177966, -0.164129, -0.138309, -0.131289, 0.30902, 0.132872, 0.134066, 0.075317, 0.112417, 0.120723, 0.116776, 0.135025, 0.135241, 0.103913, 0.116824, 0.103035, 0.139313]"
COc1ccc(Br)c(C(=O)NC2CC2)c1F,"[-0.132837, -0.186124, 0.146189, -0.1914, -0.128817, 0.077753, -0.0946, -0.18455, 0.549699, -0.560523, -0.424721, 0.141223, -0.259061, -0.269969, 0.181546, -0.115232, 0.101297, 0.115581, 0.100716, 0.130389, 0.129083, 0.3179, 0.075273, 0.124811, 0.120706, 0.117313, 0.118355]"
CC(OC(=O)c1sccc1Br)c1ccccn1,"[-0.393481, 0.189895, -0.309144, 0.601356, -0.513702, -0.205315, 0.153377, -0.147809, -0.158113, 0.101991, -0.067503, 0.198556, -0.174431, -0.031938, -0.155915, 0.096439, -0.378297, 0.123879, 0.131811, 0.127712, 0.071463, 0.163179, 0.144899, 0.117075, 0.110161, 0.116733, 0.087123]"
O=c1cc(SCc2ccccc2Cl)[nH]c(=O)[nH]1,"[-0.561607, 0.605098, -0.397691, 0.27013, -0.09807, -0.173513, 0.051871, -0.125751, -0.098837, -0.069917, -0.153735, 0.106128, -0.120065, -0.411417, 0.703376, -0.606554, -0.490882, 0.170012, 0.113356, 0.122404, 0.114912, 0.110832, 0.111562, 0.129421, 0.33868, 0.360256]"
O=C(NCCC1c2c(cccc2)N=C1C)c1cnc(NCC)nc1,"[-0.569311, 0.532749, -0.431929, 0.032203, -0.162731, -0.0952, 0.003142, 0.170099, -0.172117, -0.098597, -0.11517, -0.143406, -0.44922, 0.336583, -0.416318, -0.207645, 0.137159, -0.456404, 0.527964, -0.393026, 0.090516, -0.358612, -0.469028, 0.166541, 0.299556, 0.081882, 0.071197, 0.086603, 0.085394, 0.104099, 0.120693, 0.104525, 0.10195, 0.103583, 0.138535, 0.141469, 0.138721, 0.092596, 0.308126, 0.058047, 0.05975, 0.120887, 0.112571, 0.112128, 0.099447]"
CN(CCc1ccncc1)C(C)(C)C(=O)N1CCCC1C(=O)O,"[-0.220138, -0.202809, -0.015452, -0.205247, 0.162653, -0.209358, 0.095787, -0.368692, 0.093304, -0.207276, 0.193952, -0.414087, -0.386749, 0.437924, -0.522568, -0.209967, -0.010613, -0.136148, -0.158293, -0.009858, 0.646377, -0.543125, -0.556637, 0.102673, 0.09933, 0.074562, 0.047433, 0.072569, 0.081353, 0.104955, 0.126119, 0.08479, 0.084319, 0.118719, 0.124895, 0.113836, 0.121921, 0.123531, 0.12355, 0.127735, 0.070673, 0.063118, 0.088279, 0.083362, 0.098947, 0.094938, 0.094611, 0.420799]"
COc1cc(C2NC3(CCCC3)C(=O)N2C)cc2c1OCCO2,"[-0.128399, -0.194101, 0.184889, -0.299509, 0.04937, 0.209163, -0.507122, 0.164662, -0.187556, -0.118569, -0.113686, -0.18438, 0.441183, -0.533607, -0.185128, -0.202909, -0.269993, 0.168666, 0.004803, -0.219875, 0.011185, 0.015903, -0.23341, 0.097416, 0.093337, 0.095848, 0.127151, 0.04518, 0.273296, 0.084798, 0.088046, 0.068016, 0.070666, 0.063716, 0.067403, 0.077997, 0.084198, 0.106983, 0.099328, 0.115741, 0.127746, 0.095782, 0.075973, 0.094016, 0.075784]"
Nc1cccc2c1CS(=O)(=O)N2C1CCCC1,"[-0.648102, 0.275792, -0.273615, -0.059109, -0.247865, 0.1787, -0.129612, -0.306505, 1.192776, -0.588194, -0.584734, -0.332742, 0.171659, -0.189213, -0.116131, -0.114688, -0.184545, 0.324461, 0.310921, 0.118382, 0.107539, 0.112551, 0.157476, 0.15967, 0.059897, 0.085303, 0.08668, 0.067763, 0.070158, 0.068683, 0.063581, 0.082155, 0.08091]"
O=C1c2c(OC)cccc2C(=O)C2=C1C[C@@H](C(=C(C)C)C)O2,"[-0.452046, 0.409787, -0.17408, 0.264895, -0.170516, -0.139362, -0.21499, -0.047373, -0.120928, -0.033823, 0.360893, -0.412945, 0.125459, -0.119845, -0.205447, 0.174247, -0.033921, 0.126827, -0.378283, -0.368411, -0.353935, -0.221447, 0.099297, 0.098901, 0.115838, 0.125091, 0.116216, 0.116391, 0.112378, 0.110815, 0.061556, 0.114943, 0.112105, 0.117802, 0.112263, 0.113724, 0.113183, 0.115272, 0.117505, 0.111968]"
O=C(Nc1nnc(C2CCCO2)s1)C1(n2cnnn2)CCCCC1,"[-0.482571, 0.490622, -0.376468, 0.289253, -0.304918, -0.221649, 0.086921, 0.172779, -0.178596, -0.153422, 0.077057, -0.318491, 0.038728, 0.091215, 0.072229, 0.0946, -0.282902, -0.090307, -0.128145, -0.198612, -0.116941, -0.126019, -0.116435, -0.192402, 0.326587, 0.070501, 0.090435, 0.096084, 0.087311, 0.081266, 0.059644, 0.042715, 0.151284, 0.099243, 0.099195, 0.085002, 0.076441, 0.076448, 0.070703, 0.084002, 0.073907, 0.097924, 0.105783]"
CCOC(=O)C1C2c3ccccc3C(c3ccccc32)C1N(C)C,"[-0.362808, 0.124447, -0.293657, 0.596332, -0.532615, -0.195728, -0.056831, 0.031676, -0.140724, -0.103908, -0.105283, -0.146579, 0.045382, -0.103049, 0.043437, -0.145512, -0.105704, -0.107578, -0.147084, 0.033455, 0.073035, -0.155526, -0.225513, -0.218667, 0.115353, 0.112799, 0.11546, 0.064356, 0.066516, 0.10911, 0.087236, 0.106848, 0.098847, 0.102049, 0.108543, 0.086649, 0.107693, 0.101214, 0.099347, 0.110501, 0.059552, 0.101542, 0.074854, 0.102596, 0.093868, 0.095346, 0.078724]"
COc1nc(NC2OCC(O)C(O)C2O)c(C(C)=O)c(=O)n1C,"[-0.124777, -0.215804, 0.532663, -0.563643, 0.463843, -0.385044, 0.26531, -0.313827, -0.015655, 0.144348, -0.576509, 0.120504, -0.570514, 0.109664, -0.547804, -0.428959, 0.545184, -0.457812, -0.523621, 0.50609, -0.529791, -0.170629, -0.207758, 0.107575, 0.116718, 0.109744, 0.297138, 0.056505, 0.062942, 0.084479, 0.050144, 0.392622, 0.058036, 0.389011, 0.068751, 0.380141, 0.144716, 0.14435, 0.125919, 0.128801, 0.114007, 0.112942]"
COc1[nH]c(OC)c(OC)c(=O)c1I,"[-0.116528, -0.254139, 0.389435, -0.388182, 0.258178, -0.237166, -0.132928, -0.031629, -0.148179, -0.135399, 0.360252, -0.514298, -0.270873, -0.039204, 0.115782, 0.093937, 0.096378, 0.339737, 0.116787, 0.10169, 0.098778, 0.100487, 0.104633, 0.092453]"
CCC(C#N)(CC)C(=O)Nc1ccc(CC#N)cc1,"[-0.329301, -0.11199, -0.020706, 0.308168, -0.450917, -0.118343, -0.323657, 0.516107, -0.502887, -0.411426, 0.248122, -0.176775, -0.134258, 0.086676, -0.201841, 0.336079, -0.483246, -0.130322, -0.19192, 0.106308, 0.113104, 0.11546, 0.086417, 0.090358, 0.087084, 0.094709, 0.115663, 0.110866, 0.108182, 0.295449, 0.131445, 0.118826, 0.140885, 0.139946, 0.11398, 0.123752]"
O=C1Nc2[n+](c(C)ccc2)Cc2c3c(oc21)cc(OC)cc3,"[-0.483125, 0.515852, -0.439863, 0.347716, -0.032115, 0.296178, -0.427646, -0.196848, 0.042145, -0.215078, -0.04872, -0.030416, -0.078181, 0.247571, -0.147181, 0.012233, -0.314998, 0.296546, -0.193941, -0.13552, -0.235349, -0.07729, 0.349488, 0.151017, 0.158798, 0.16425, 0.155301, 0.143557, 0.167997, 0.131928, 0.128725, 0.173333, 0.104065, 0.103814, 0.119021, 0.128505, 0.118233]"
N#C/C(C(N)=C(C#N)C#N)=C\c1c2c([nH]c1)cccc2,"[-0.441418, 0.285049, -0.107519, 0.316913, -0.572932, -0.194507, 0.281739, -0.455137, 0.295384, -0.452857, -0.027637, -0.060713, -0.025202, 0.161944, -0.253673, 0.035701, -0.190515, -0.096704, -0.111751, -0.121678, 0.348969, 0.353064, 0.121868, 0.333336, 0.119745, 0.127701, 0.108815, 0.108809, 0.113207]"
CN(Cc1ccccc1)Cc1cc(CC2(N)COC2)no1,"[-0.232845, -0.146503, -0.074068, 0.080757, -0.136846, -0.097041, -0.111606, -0.09264, -0.15947, -0.104858, 0.244758, -0.35493, 0.234405, -0.253066, 0.271065, -0.73279, -0.017755, -0.318622, -0.036458, -0.276159, -0.087047, 0.099289, 0.08336, 0.102638, 0.084688, 0.059478, 0.101364, 0.103903, 0.103232, 0.102527, 0.107137, 0.096051, 0.085365, 0.172198, 0.118796, 0.118675, 0.278749, 0.29781, 0.075542, 0.069706, 0.073002, 0.06821]"
CSc1sc(C(=O)O)c(CC(C)C)c1C#N,"[-0.350776, 0.002436, -0.044072, 0.141357, -0.23318, 0.672194, -0.49558, -0.537528, 0.10311, -0.204059, 0.130112, -0.358882, -0.36346, -0.062834, 0.292375, -0.428866, 0.16316, 0.140901, 0.138992, 0.420983, 0.100746, 0.099797, 0.049228, 0.102959, 0.105491, 0.104298, 0.108858, 0.095658, 0.106583]"
S(=O)(=O)(OC1C(OS(=O)(=O)N)CCCC1)N,"[1.376459, -0.567771, -0.573987, -0.417037, 0.159102, 0.152277, -0.415309, 1.378619, -0.57467, -0.56946, -0.799584, -0.179637, -0.117873, -0.123282, -0.177342, -0.810573, 0.053301, 0.054102, 0.371108, 0.371286, 0.094181, 0.090332, 0.072094, 0.071617, 0.073693, 0.072257, 0.092988, 0.090103, 0.380927, 0.372081]"
S=C(SN(C(=O)Nc1ccccc1)C)N(C)C,"[-0.479702, 0.153411, 0.036717, -0.20529, 0.635047, -0.556905, -0.443835, 0.251944, -0.192365, -0.079683, -0.131454, -0.082094, -0.20553, -0.213903, 0.054316, -0.219348, -0.233663, 0.297742, 0.133038, 0.105668, 0.103332, 0.104522, 0.12294, 0.091622, 0.120279, 0.122216, 0.110927, 0.122008, 0.112375, 0.117942, 0.132196, 0.115529]"
CCN(CC)c1nc(C(C)n2ncc3ccccc3c2=O)cc(=O)[nH]1,"[-0.352444, 0.037664, -0.190658, 0.023911, -0.361796, 0.492999, -0.516286, 0.286029, 0.086125, -0.373316, 0.003174, -0.196657, -0.028739, 0.059279, -0.129369, -0.07122, -0.088699, -0.084351, -0.065384, 0.428778, -0.542139, -0.427181, 0.593973, -0.604753, -0.448135, 0.110889, 0.102444, 0.11429, 0.06931, 0.075876, 0.089055, 0.069692, 0.114662, 0.120096, 0.112992, 0.090201, 0.110497, 0.131384, 0.122387, 0.111015, 0.11831, 0.111654, 0.114139, 0.118871, 0.143927, 0.317503]"
Cc1c(C(CCCN)C(C)C)c2ccccc2n1C,"[-0.379816, 0.135995, -0.132037, -0.002718, -0.154825, -0.152421, 0.081277, -0.701188, 0.101285, -0.359084, -0.368343, -0.030268, -0.126306, -0.145523, -0.114203, -0.20244, 0.099299, -0.051954, -0.205957, 0.121646, 0.121902, 0.129911, 0.044507, 0.07147, 0.070256, 0.071766, 0.070562, 0.027575, 0.051553, 0.274574, 0.277453, 0.03866, 0.096238, 0.102164, 0.102362, 0.101904, 0.098344, 0.102362, 0.096838, 0.097724, 0.097178, 0.109704, 0.10541, 0.122915, 0.104247]"
O=C(NC1(C(F)(F)F)CCCCC1)C1CCCN(C(=O)C2CC2)C1,"[-0.530385, 0.552708, -0.472578, 0.125556, 0.693721, -0.24284, -0.246874, -0.227079, -0.200144, -0.114653, -0.122033, -0.11554, -0.194216, -0.133182, -0.140165, -0.149913, -0.028509, -0.195449, 0.505022, -0.570608, -0.141356, -0.214374, -0.207125, -0.036543, 0.293143, 0.090949, 0.106901, 0.073634, 0.062703, 0.062652, 0.066383, 0.075129, 0.077953, 0.102324, 0.083398, 0.093512, 0.083898, 0.080182, 0.086005, 0.078732, 0.073202, 0.080507, 0.105364, 0.118738, 0.111247, 0.117505, 0.112323, 0.07637, 0.093806]"
CC(C(N)=O)N(C)S(=O)(=O)c1ccc(Br)cc1F,"[-0.378295, 0.043835, 0.596989, -0.713496, -0.564142, -0.30043, -0.211546, 1.12538, -0.567507, -0.556316, -0.235706, -0.021537, -0.156549, 0.162924, -0.096233, -0.263529, 0.335027, -0.130755, 0.117441, 0.12765, 0.12363, 0.08671, 0.34703, 0.351047, 0.131404, 0.105404, 0.105981, 0.130432, 0.137725, 0.167432]"
CCN(c1ncc(C(=O)O)s1)c1ccccc1C,"[-0.353639, 0.033916, -0.134125, 0.288122, -0.427886, 0.080356, -0.263157, 0.648593, -0.588424, -0.558054, 0.017091, 0.117835, -0.162937, -0.101882, -0.095938, -0.15821, 0.098307, -0.369906, 0.111853, 0.128228, 0.119793, 0.082964, 0.090581, 0.130296, 0.425436, 0.12784, 0.11488, 0.111814, 0.118116, 0.121762, 0.118815, 0.127562]"
S=C(SCC(=O)N1N=CCC1c1ccccc1)N1CCCCC1,"[-0.47374, 0.188711, -0.068262, -0.266781, 0.506014, -0.51673, -0.067277, -0.239009, 0.078337, -0.212208, 0.080672, 0.05126, -0.143633, -0.090845, -0.107174, -0.089989, -0.13851, -0.023606, -0.038618, -0.146094, -0.118952, -0.150806, -0.016182, 0.125438, 0.16444, 0.119941, 0.116416, 0.113487, 0.05889, 0.104302, 0.104569, 0.103942, 0.105122, 0.106052, 0.07559, 0.079822, 0.072151, 0.090646, 0.062755, 0.07235, 0.093821, 0.0815, 0.071138, 0.081051]"
Fc1c2n([C@H]3[C@H](O)[C@H](O)C[C@H]3F)cnc2c(N)nc1,"[-0.146, 0.123967, 0.014894, -0.05339, -0.011707, 0.142108, -0.551277, 0.20664, -0.569989, -0.297994, 0.20595, -0.201387, 0.125005, -0.402375, 0.004579, 0.392001, -0.655755, -0.444394, -0.045494, 0.104114, 0.044385, 0.382031, 0.056133, 0.378546, 0.117326, 0.117567, 0.049394, 0.122467, 0.34226, 0.337123, 0.113273]"
CC1=CC=C2C3=C(CCN4C(=O)OC(C)(C)C24C)C(C)=NC13,"[-0.374355, 0.147396, -0.21449, -0.099001, -0.006224, -0.034806, -0.035332, -0.173413, 0.014744, -0.272264, 0.662627, -0.606482, -0.350816, 0.329125, -0.414633, -0.431944, 0.163094, -0.407758, 0.295599, -0.398354, -0.459043, 0.067988, 0.125027, 0.123186, 0.119202, 0.112812, 0.099293, 0.094863, 0.102469, 0.076154, 0.088631, 0.130468, 0.135342, 0.123221, 0.132944, 0.126235, 0.126055, 0.124978, 0.126595, 0.122758, 0.134072, 0.134631, 0.132561, 0.106847]"
Cc1ccc(C)c2c1OCCc1c(C(=O)O)nn(C)c1-2,"[-0.35905, 0.056159, -0.1388, -0.177145, 0.127323, -0.37362, -0.115766, 0.161172, -0.280263, 0.084536, -0.186073, -0.026383, -0.051527, 0.645841, -0.557641, -0.543515, -0.313884, 0.196661, -0.247277, 0.030963, 0.118553, 0.118351, 0.117483, 0.110999, 0.110094, 0.124369, 0.117174, 0.117063, 0.053395, 0.069579, 0.08968, 0.112366, 0.421855, 0.131977, 0.134092, 0.121258]"
COc1cc(C)c(C(N)Cn2cccn2)cc1C(C)C,"[-0.131017, -0.214882, 0.199815, -0.309801, 0.129223, -0.372385, -0.065905, 0.161532, -0.688556, -0.112275, 0.18903, -0.082492, -0.257768, -0.026078, -0.381244, -0.177151, -0.038577, 0.100935, -0.363967, -0.357094, 0.110575, 0.099288, 0.099233, 0.119653, 0.119741, 0.124421, 0.118184, 0.059744, 0.284238, 0.293216, 0.10417, 0.102989, 0.12, 0.143748, 0.121465, 0.098822, 0.053291, 0.103228, 0.105963, 0.105947, 0.104689, 0.104104, 0.101947]"
COc1cccc(OC)c1-c1nnc(C(N)C(=O)O)o1,"[-0.129633, -0.190725, 0.271505, -0.282446, -0.01542, -0.281615, 0.277157, -0.192802, -0.130783, -0.25454, 0.381089, -0.290503, -0.299263, 0.337217, -0.010293, -0.679692, 0.63914, -0.533117, -0.536842, -0.225668, 0.113716, 0.099892, 0.099808, 0.124446, 0.113629, 0.123961, 0.101014, 0.114432, 0.099539, 0.12356, 0.307069, 0.296069, 0.430102]"
O=C(NCc1ccccc1)C(Sc1nnn[nH]1)c1ccccc1,"[-0.542881, 0.538781, -0.391903, -0.006731, 0.068824, -0.155944, -0.095285, -0.105829, -0.091356, -0.143524, -0.137333, -0.068701, 0.238109, -0.29838, -0.075318, -0.099433, -0.167549, 0.054625, -0.142175, -0.08888, -0.091501, -0.08478, -0.132107, 0.292589, 0.10014, 0.07836, 0.107054, 0.104568, 0.105554, 0.103893, 0.113827, 0.126019, 0.341841, 0.108461, 0.108289, 0.10336, 0.109789, 0.115526]"
CCN(CC)C(=O)C(O)C(O)C(O)C(O)CO,"[-0.356914, 0.024176, -0.137639, 0.016727, -0.359232, 0.414376, -0.552424, 0.068634, -0.498693, 0.116512, -0.542891, 0.129932, -0.583417, 0.154195, -0.570717, 0.057894, -0.552545, 0.116847, 0.105262, 0.116761, 0.080752, 0.072706, 0.074491, 0.078024, 0.107491, 0.118251, 0.105902, 0.083705, 0.38303, 0.045268, 0.368736, 0.046225, 0.362251, 0.03935, 0.375986, 0.077863, 0.047847, 0.365278]"
COc1ccc(C2Cc3ccccc3C(O)O2)cc1,"[-0.127404, -0.221781, 0.252638, -0.240462, -0.119132, -0.007109, 0.193595, -0.251188, 0.087952, -0.152899, -0.093573, -0.104689, -0.122736, -0.074413, 0.389736, -0.575149, -0.361169, -0.119033, -0.212929, 0.092854, 0.108508, 0.093371, 0.116634, 0.108178, 0.046682, 0.09183, 0.11462, 0.110505, 0.100818, 0.105243, 0.109912, 0.05375, 0.372204, 0.105994, 0.128642]"
OC1=C2C(=Nc3ccccc3NC2c2ccccc2)CN1,"[-0.469313, 0.449653, -0.298065, 0.24642, -0.472411, 0.147267, -0.165071, -0.128404, -0.10472, -0.200772, 0.150447, -0.424197, 0.142148, 0.046068, -0.152098, -0.098426, -0.112112, -0.09207, -0.130598, -0.046368, -0.447911, 0.420753, 0.106482, 0.099018, 0.097673, 0.109045, 0.260907, 0.061583, 0.102459, 0.100532, 0.100675, 0.102861, 0.101431, 0.096008, 0.101402, 0.299705]"
Cn1c(=O)c2c(nc(Br)n2CC(O)CF)n(C)c1=O,"[-0.199546, -0.179928, 0.464608, -0.534354, -0.166554, 0.273014, -0.48466, 0.283105, -0.021493, -0.010518, -0.070684, 0.17855, -0.573849, 0.033738, -0.194433, -0.120945, -0.197579, 0.560443, -0.569573, 0.115403, 0.125124, 0.115745, 0.10771, 0.104371, 0.055817, 0.395033, 0.075424, 0.070304, 0.131396, 0.117486, 0.116845]"
Nc1nc(-c2ccc(P(=O)(O)O)o2)c(C2CCCCC2)s1,"[-0.652067, 0.394598, -0.509908, 0.075919, 0.200906, -0.229447, -0.127806, -0.113516, 1.345641, -0.810565, -0.694112, -0.697045, -0.138847, -0.052561, 0.020409, -0.155535, -0.120782, -0.124618, -0.118433, -0.156498, -0.050433, 0.366235, 0.359422, 0.143115, 0.159337, 0.461009, 0.458151, 0.071393, 0.077931, 0.063264, 0.07317, 0.068803, 0.067543, 0.068046, 0.065155, 0.067865, 0.067303, 0.076961]"
CN(C1CCCCC1)S(=O)(=O)Oc1ccccc1C(N)=O,"[-0.210929, -0.299374, 0.127279, -0.177699, -0.120985, -0.127287, -0.115641, -0.187873, 1.248935, -0.542149, -0.525209, -0.361478, 0.275068, -0.21248, -0.051283, -0.118535, -0.076338, -0.156651, 0.618482, -0.687887, -0.586484, 0.126803, 0.116737, 0.106744, 0.064944, 0.08548, 0.079621, 0.07313, 0.072972, 0.06923, 0.068567, 0.071478, 0.071041, 0.082627, 0.083673, 0.139952, 0.110932, 0.112895, 0.117906, 0.344711, 0.289078]"
Brc1cccc(-c2[nH]cc3c2NCC3)c1,"[-0.147795, 0.127102, -0.166251, -0.068729, -0.156752, 0.084857, -0.002407, -0.278017, -0.088736, -0.076761, 0.064812, -0.402734, 0.038173, -0.149689, -0.196897, 0.122334, 0.110789, 0.109385, 0.301583, 0.114307, 0.25905, 0.059772, 0.055921, 0.083078, 0.082565, 0.121039]"
Cc1ccc(Cc2c(C)nc(C)n3c(C(C)N)nnc23)cc1,"[-0.376359, 0.149436, -0.164048, -0.15289, 0.097488, -0.177735, -0.073027, 0.269257, -0.39339, -0.470155, 0.44133, -0.445318, -0.143794, 0.223969, 0.189603, -0.403205, -0.720503, -0.297231, -0.333895, 0.243937, -0.15693, -0.166857, 0.118639, 0.117887, 0.117827, 0.112344, 0.099731, 0.102299, 0.105031, 0.132109, 0.134019, 0.128721, 0.158196, 0.153484, 0.153283, 0.058009, 0.11735, 0.126526, 0.121477, 0.279045, 0.302554, 0.109209, 0.112579]"
NC(C(=O)O)c1cc(F)ccc1I,"[-0.653368, 0.039473, 0.640294, -0.550271, -0.533174, 0.073526, -0.27332, 0.313088, -0.163565, -0.218922, -0.082915, 0.009409, -0.104704, 0.293072, 0.289517, 0.078868, 0.427575, 0.146362, 0.14905, 0.120003]"
SCC1(C(=O)NCCC(=O)OC)Cc2c(cccc2)CC1,"[-0.228358, -0.145098, 0.020868, 0.506302, -0.541906, -0.428639, 0.055484, -0.321155, 0.632903, -0.551302, -0.252145, -0.130523, -0.209857, 0.060877, 0.050687, -0.155633, -0.114246, -0.108769, -0.150982, -0.156922, -0.163017, 0.146913, 0.101959, 0.114752, 0.288284, 0.077821, 0.071292, 0.131385, 0.124528, 0.102063, 0.103427, 0.110633, 0.09041, 0.102105, 0.105438, 0.103248, 0.102676, 0.108028, 0.092263, 0.083425, 0.078621, 0.092158]"
Cc1nnc2n1N=C1CC(C)(C)CC(=O)C1S2,"[-0.412253, 0.313827, -0.324985, -0.289186, 0.151413, 0.036934, -0.270379, 0.25884, -0.272508, 0.24691, -0.389347, -0.388746, -0.326655, 0.512515, -0.4437, -0.192042, -0.0065, 0.157135, 0.14257, 0.141027, 0.119974, 0.121699, 0.11631, 0.112233, 0.116122, 0.11913, 0.120085, 0.106881, 0.137314, 0.137377, 0.148005]"
COc1ccc(F)c(F)c1-c1nccn1C(C)Cc1cnccn1,"[-0.130709, -0.18642, 0.237541, -0.22874, -0.163901, 0.149528, -0.138517, 0.165018, -0.113891, -0.197228, 0.27235, -0.441998, -0.044633, -0.130029, -0.062045, 0.181781, -0.391277, -0.260651, 0.232214, -0.005185, -0.28133, 0.035769, 0.050268, -0.322338, 0.100617, 0.097978, 0.113677, 0.127554, 0.149377, 0.115412, 0.131255, 0.062976, 0.126895, 0.122054, 0.111786, 0.119281, 0.088642, 0.107958, 0.09907, 0.09989]"
FC(F)(F)C1(O)N(C(=O)COc2ccc(OC)cc2)N=C(C)C1,"[-0.232082, 0.659271, -0.222846, -0.236406, 0.253983, -0.548215, -0.142269, 0.51381, -0.497098, -0.069496, -0.231593, 0.228594, -0.212926, -0.19361, 0.235036, -0.223335, -0.132402, -0.221675, -0.182661, -0.29737, 0.319878, -0.408097, -0.296313, 0.403758, 0.099185, 0.111035, 0.123976, 0.129019, 0.094106, 0.107528, 0.094405, 0.121167, 0.134474, 0.142933, 0.138665, 0.141996, 0.138946, 0.156628]"
FC(F)(F)C(F)(F)c1cccc(Br)n1,"[-0.207424, 0.635825, -0.214444, -0.218351, 0.319598, -0.180353, -0.171486, 0.111967, -0.146866, 0.003172, -0.161693, 0.270662, -0.113898, -0.33482, 0.138922, 0.124529, 0.144659]"
O=C(NO)C(CO)(CCc1ccc(-c2ccccc2)cc1)C,"[-0.534415, 0.476592, -0.250754, -0.404947, 0.0454, 0.0741, -0.532643, -0.164493, -0.173484, 0.108993, -0.151767, -0.137409, 0.047318, 0.065608, -0.144876, -0.094067, -0.109664, -0.094579, -0.145867, -0.137915, -0.149479, -0.374569, 0.283926, 0.371947, 0.057717, 0.061837, 0.381995, 0.081154, 0.084951, 0.081559, 0.079238, 0.108802, 0.10704, 0.105222, 0.103723, 0.101153, 0.103979, 0.106085, 0.106499, 0.107185, 0.115493, 0.112914, 0.120498]"
CC(C)[C@H]1O[C@@H]2OC(=N)[C@@](C#N)(C2(C)C)C1(C#N)C#N,"[-0.359565, 0.067933, -0.358134, 0.11767, -0.283155, 0.28852, -0.310002, 0.448166, -0.639992, -0.069661, 0.281826, -0.37846, 0.119749, -0.393968, -0.386787, 0.002477, 0.262304, -0.355337, 0.253921, -0.353365, 0.103566, 0.11318, 0.119652, 0.064043, 0.114962, 0.117577, 0.110518, 0.068375, 0.091014, 0.35025, 0.136875, 0.128601, 0.138056, 0.134397, 0.138316, 0.116479]"
N#CC(C#N)=Cc1[nH]ccc1CN1CCN(c2ccccc2)CC1,"[-0.463777, 0.297084, -0.056734, 0.295393, -0.485353, -0.077249, 0.080745, -0.241824, 0.081542, -0.259131, 0.039465, -0.063938, -0.20185, -0.059779, -0.051761, -0.202561, 0.182941, -0.211137, -0.087694, -0.154696, -0.084848, -0.214539, -0.052754, -0.054121, 0.141452, 0.308781, 0.130865, 0.153226, 0.099308, 0.064068, 0.054928, 0.084636, 0.089008, 0.074858, 0.119722, 0.107004, 0.104324, 0.104572, 0.115162, 0.087203, 0.080158, 0.051759, 0.075545]"
O=C(N[C@H]1CN2CCC1CC2)C(O)(c1cccs1)c1cccs1,"[-0.539021, 0.463698, -0.419632, 0.124258, -0.084974, -0.241515, -0.024478, -0.181794, -0.015784, -0.17995, -0.025534, 0.19653, -0.530096, -0.065772, -0.136148, -0.116199, -0.191025, 0.070739, -0.052235, -0.166694, -0.110245, -0.199474, 0.103686, 0.268165, 0.06879, 0.080547, 0.07573, 0.063636, 0.066692, 0.066459, 0.082821, 0.068164, 0.077144, 0.075991, 0.06707, 0.065667, 0.383974, 0.131645, 0.128174, 0.151979, 0.122878, 0.123871, 0.152264]"
[O-][N+](=O)c1c2c(nc3n(c2=O)cccc3)cc([N+]([O-])=O)c1,"[-0.352219, 0.578269, -0.353101, 0.092702, -0.171896, 0.274311, -0.478957, 0.366212, -0.115532, 0.490829, -0.478668, 0.053741, -0.148183, -0.008916, -0.193259, -0.161311, 0.09934, 0.581201, -0.370642, -0.367378, -0.186824, 0.126486, 0.137139, 0.123614, 0.150452, 0.153217, 0.159375]"
CCn1nnc2c1C(C(=O)OC)CN(C(=O)OC(C)(C)C)C2,"[-0.346887, -0.003657, 0.109057, -0.17289, -0.274064, 0.06979, 0.02042, -0.173529, 0.596831, -0.51825, -0.236223, -0.125907, -0.040287, -0.26034, 0.677544, -0.568836, -0.353549, 0.451562, -0.437685, -0.436571, -0.424543, -0.053482, 0.108731, 0.125101, 0.115287, 0.094371, 0.091194, 0.113869, 0.107266, 0.115109, 0.105718, 0.102382, 0.090382, 0.129138, 0.121564, 0.125385, 0.126711, 0.126446, 0.123243, 0.123194, 0.123946, 0.124655, 0.094772, 0.113032]"
CCc1nn2c(=O)c(F)c(N3CCNCC3)nc2s1,"[-0.313828, -0.13242, 0.189064, -0.241633, -0.002567, 0.389845, -0.524632, -0.073515, -0.111607, 0.247531, -0.102262, -0.044574, 0.004087, -0.44317, -0.012023, -0.045161, -0.453717, 0.267338, 0.00803, 0.105071, 0.114133, 0.11408, 0.115782, 0.10646, 0.075758, 0.094269, 0.051991, 0.069514, 0.244911, 0.062149, 0.082949, 0.08836, 0.069784]"
Cc1nn(C(=O)c2nn(C)cc2Br)c(C)c1Cl,"[-0.382847, 0.224122, -0.335647, -0.011233, 0.499127, -0.453326, -0.01652, -0.29635, 0.248348, -0.257162, -0.141182, -0.018891, -0.057184, 0.168518, -0.3847, -0.093258, -0.065007, 0.13339, 0.140588, 0.133569, 0.141853, 0.128024, 0.126491, 0.155326, 0.12847, 0.142433, 0.143048]"
O=c1oc2cccnc2n1CCn1nnnc1C=Cc1ccccc1,"[-0.516322, 0.64101, -0.251712, 0.138017, -0.127734, -0.155633, 0.080773, -0.371483, 0.227999, -0.197172, -0.021009, -0.067767, 0.069411, -0.170906, -0.086435, -0.322748, 0.256277, -0.205315, -0.047683, 0.086768, -0.127732, -0.091056, -0.095662, -0.097077, -0.138796, 0.147633, 0.127753, 0.093377, 0.108805, 0.112728, 0.118339, 0.109048, 0.118766, 0.115576, 0.109044, 0.105293, 0.105668, 0.106895, 0.113064]"
O=C(c1ccccc1)/C([n+]1c2c(n(C)c1C)cccc2)=C(\OCC)O,"[-0.460093, 0.402188, -0.018642, -0.115501, -0.087542, -0.080066, -0.085941, -0.10573, -0.239286, -0.051497, 0.0949, 0.081028, -0.008394, -0.219349, 0.361071, -0.4384, -0.159505, -0.074593, -0.081995, -0.14539, 0.480306, -0.240126, 0.108399, -0.35356, -0.468297, 0.099151, 0.109992, 0.108348, 0.110955, 0.115854, 0.130701, 0.139681, 0.142284, 0.1664, 0.177182, 0.161547, 0.134995, 0.118282, 0.12283, 0.123062, 0.075574, 0.079494, 0.126056, 0.124272, 0.113238, 0.426119]"
CCOC(=O)C(CC)n1nc(C#N)cc1-c1cccs1,"[-0.365521, 0.125188, -0.276904, 0.566345, -0.507254, -0.036211, -0.114964, -0.321991, 0.133525, -0.314919, 0.137065, 0.274514, -0.427552, -0.277658, 0.114826, -0.039348, -0.138872, -0.112345, -0.181479, 0.070694, 0.119316, 0.119054, 0.116146, 0.069309, 0.070403, 0.114223, 0.09308, 0.081763, 0.108761, 0.111723, 0.102692, 0.169424, 0.137635, 0.125982, 0.153349]"
NCc1noc(C(=O)NC2CCc3ccccc32)n1,"[-0.667028, 0.001047, 0.294918, -0.26332, -0.054905, 0.276066, 0.478484, -0.536423, -0.404389, 0.13662, -0.17598, -0.159449, 0.073777, -0.154832, -0.095619, -0.109936, -0.137364, -0.014069, -0.416871, 0.290649, 0.289973, 0.102083, 0.102877, 0.311054, 0.06394, 0.078762, 0.089097, 0.086455, 0.086889, 0.109678, 0.101436, 0.104722, 0.11166]"
C#CCC(O)c1ccc(OCc2ccccc2)c(OC)c1,"[-0.410171, 0.040315, -0.18718, 0.230847, -0.55105, 0.039257, -0.171766, -0.196255, 0.12412, -0.24768, 0.025535, 0.067941, -0.153233, -0.095269, -0.108123, -0.092478, -0.132552, 0.161986, -0.191621, -0.123602, -0.237829, 0.2505, 0.122901, 0.118861, 0.037845, 0.370609, 0.109154, 0.127253, 0.067819, 0.072558, 0.108073, 0.103904, 0.104313, 0.104239, 0.109658, 0.085725, 0.09128, 0.094001, 0.130115]"
Cc1cccc(OCNC(=O)N(CC(=O)O)C(C)C)c1,"[-0.374127, 0.185597, -0.207272, -0.056631, -0.243655, 0.273443, -0.303693, 0.207866, -0.485868, 0.626728, -0.605095, -0.254682, -0.162287, 0.674584, -0.552881, -0.569594, 0.219245, -0.39678, -0.388568, -0.285175, 0.116711, 0.117183, 0.116736, 0.105363, 0.102101, 0.126326, 0.085891, 0.075237, 0.29436, 0.140564, 0.113248, 0.430231, 0.047756, 0.101939, 0.119835, 0.116653, 0.122358, 0.123384, 0.114577, 0.128389]"
NCC1CCCCN1S(=O)(=O)c1nc2ccccc2o1,"[-0.682852, 0.020653, 0.109642, -0.182644, -0.118656, -0.15429, -0.012185, -0.316622, 1.052736, -0.531804, -0.528761, 0.201659, -0.380766, 0.131191, -0.143296, -0.105974, -0.079021, -0.186984, 0.191734, -0.175875, 0.278805, 0.283379, 0.073333, 0.037057, 0.067519, 0.086154, 0.087297, 0.065797, 0.075932, 0.08126, 0.084894, 0.080339, 0.088714, 0.133798, 0.111552, 0.11387, 0.142413]"
Cc1nn(Cc2ccccc2Br)c(C)c1S(N)(=O)=O,"[-0.393142, 0.278478, -0.367308, 0.104281, -0.077856, 0.03508, -0.129773, -0.091102, -0.077148, -0.137829, 0.061876, -0.0955, 0.217916, -0.411024, -0.391551, 1.279308, -0.818951, -0.603187, -0.596057, 0.132805, 0.138476, 0.135019, 0.109325, 0.106205, 0.11714, 0.110056, 0.114613, 0.123466, 0.153206, 0.146934, 0.127228, 0.349053, 0.349963]"
O=S(=O)(Nc1ccccn1)c1c(F)cccc1F,"[-0.549143, 1.203576, -0.53292, -0.566522, 0.406247, -0.251522, -0.014237, -0.188494, 0.114268, -0.422974, -0.369502, 0.339285, -0.131814, -0.249208, 0.008678, -0.249215, 0.344709, -0.132539, 0.348827, 0.139802, 0.115823, 0.119634, 0.086028, 0.155436, 0.119931, 0.155846]"
CC(CC(=O)C(C#N)c1nnc2n1CCCCC2)C(C)(C)C,"[-0.363918, 0.039126, -0.310151, 0.503254, -0.425752, -0.192714, 0.310275, -0.431609, 0.210624, -0.27651, -0.327752, 0.275715, -0.105083, -0.004289, -0.147434, -0.133123, -0.116728, -0.200382, 0.232728, -0.390953, -0.385844, -0.380132, 0.106381, 0.104323, 0.112802, 0.056707, 0.127291, 0.109101, 0.151075, 0.085114, 0.084005, 0.088981, 0.092984, 0.077074, 0.071741, 0.084321, 0.072352, 0.107425, 0.118079, 0.11029, 0.110998, 0.109371, 0.106899, 0.108711, 0.105506, 0.106369, 0.110374, 0.10238]"
C[C@H](O)C[C@@H]1C[C@@H]2N[C@@H](C[C@]23C(=O)N(C)c2ccccc23)[C@@H]1CO,"[-0.397491, 0.306918, -0.595417, -0.240717, 0.011833, -0.208832, 0.128566, -0.461857, 0.138853, -0.221701, -0.031595, 0.453817, -0.504127, -0.110418, -0.205301, 0.127211, -0.199373, -0.09044, -0.129972, -0.123635, -0.040608, -0.099653, 0.102241, -0.553404, 0.114332, 0.119751, 0.111474, 0.01363, 0.367497, 0.079177, 0.076893, 0.056654, 0.082072, 0.085949, 0.063702, 0.239606, 0.051807, 0.092229, 0.097866, 0.108193, 0.110037, 0.122832, 0.117612, 0.106339, 0.101758, 0.105724, 0.064138, 0.059971, 0.031884, 0.363979]"
Br/C=C/C#CCCCCCCC#CC#CC(O)CO,"[-0.106612, -0.07652, -0.039755, -0.144109, -0.068191, -0.086992, -0.119601, -0.128144, -0.12813, -0.119723, -0.097428, -0.018898, -0.121944, -0.037104, -0.149896, 0.239831, -0.569781, 0.067058, -0.538476, 0.146925, 0.133295, 0.098678, 0.101685, 0.074021, 0.07609, 0.07394, 0.066885, 0.06794, 0.075371, 0.076734, 0.077524, 0.106999, 0.105037, 0.061133, 0.388235, 0.078275, 0.062678, 0.372968]"
O=S(=O)(CC1CCCN1S(=O)(=O)C1CC1)c1ccccc1,"[-0.581739, 1.088887, -0.616558, -0.362543, 0.163023, -0.169992, -0.137439, -0.009283, -0.339663, 1.139111, -0.579788, -0.602772, -0.197958, -0.187806, -0.197967, -0.115938, -0.082031, -0.094339, -0.064605, -0.082739, -0.063499, 0.159008, 0.141931, 0.058051, 0.08768, 0.091675, 0.082637, 0.084171, 0.088826, 0.062514, 0.150166, 0.122235, 0.121937, 0.126917, 0.13785, 0.120595, 0.114882, 0.107626, 0.116936, 0.120003]"
O([C@@H]1C=CCC[C@H]1N(O)c1nc(C)ccc1)C(C)C,"[-0.34415, 0.17017, -0.192047, -0.091993, -0.117477, -0.165006, 0.044387, -0.039697, -0.421835, 0.288578, -0.462424, 0.340963, -0.403614, -0.252947, -0.017273, -0.245747, 0.289336, -0.405866, -0.398034, 0.049984, 0.105881, 0.0916, 0.084695, 0.076605, 0.085482, 0.077524, 0.068157, 0.357107, 0.127804, 0.124715, 0.127174, 0.12098, 0.111041, 0.126011, 0.022886, 0.114815, 0.097713, 0.115475, 0.111268, 0.111481, 0.116279]"
CC(C)CNC(=O)CCc1cccc2c1oc1c(CCN)cccc21,"[-0.367107, 0.096253, -0.364872, -0.003134, -0.440867, 0.568442, -0.574144, -0.255924, -0.125919, 0.014424, -0.147643, -0.117738, -0.122802, -0.034987, 0.144716, -0.197907, 0.140373, 0.023734, -0.178962, 0.085542, -0.664501, -0.13376, -0.11906, -0.124747, -0.035761, 0.108624, 0.104599, 0.097741, 0.051768, 0.104683, 0.103318, 0.105489, 0.074998, 0.058931, 0.25595, 0.113439, 0.107795, 0.096247, 0.084312, 0.111889, 0.106849, 0.114611, 0.071744, 0.100733, 0.024871, 0.06576, 0.279771, 0.278786, 0.093931, 0.106834, 0.112677]"
NC(CCO)c1cc2cccc(Br)c2o1,"[-0.705888, 0.151121, -0.230392, 0.125604, -0.558841, 0.209628, -0.297662, 0.035481, -0.137662, -0.096804, -0.149327, 0.01642, -0.097947, 0.146822, -0.209513, 0.29152, 0.291617, 0.049259, 0.085409, 0.094504, 0.065182, 0.041937, 0.370835, 0.158218, 0.118618, 0.108647, 0.123213]"
c1ccc(-c2nc(-c3nc(-c4ccncc4)no3)c(C3CC3)o2)cc1,"[-0.083348, -0.095519, -0.113045, -0.010372, 0.347008, -0.407263, -0.02498, 0.375086, -0.456328, 0.290413, 0.064322, -0.158152, 0.092162, -0.341278, 0.094797, -0.153797, -0.261856, -0.08119, 0.21623, -0.085296, -0.215154, -0.20716, -0.194424, -0.100195, -0.09221, 0.106943, 0.111211, 0.114786, 0.125614, 0.09384, 0.093488, 0.129276, 0.113729, 0.121133, 0.122848, 0.119641, 0.121592, 0.116006, 0.111442]"
CC(C)(C)c1ncc2c(Br)ccn2n1,"[-0.373636, 0.196116, -0.381859, -0.37661, 0.309636, -0.382691, 0.111107, -0.010509, -0.007791, -0.085858, -0.203445, -0.087303, 0.208776, -0.315598, 0.114891, 0.111668, 0.107382, 0.105579, 0.104662, 0.113635, 0.115996, 0.112616, 0.107944, 0.108898, 0.153747, 0.142648]"
CC1(C)C[N+]2=C(O1)c1cccc3cccc(c13)C2=O,"[-0.44247, 0.396921, -0.440492, -0.114179, -0.148229, 0.425428, -0.231258, -0.10143, -0.013388, -0.08937, -0.045744, 0.05801, -0.070347, -0.08624, -0.017978, -0.112271, 0.049222, 0.502489, -0.455993, 0.141508, 0.153297, 0.148476, 0.152589, 0.147794, 0.140897, 0.133826, 0.130133, 0.129855, 0.133985, 0.128735, 0.130896, 0.132049, 0.133279]"
Cc1ccoc1C(=O)Nc1nc(C2=c3ccccc3=NC2)cs1,"[-0.35787, 0.132885, -0.270617, 0.071897, -0.142426, -0.028595, 0.501249, -0.500198, -0.403472, 0.329933, -0.44782, 0.188821, 0.01425, -0.032772, -0.115492, -0.101613, -0.066727, -0.171482, 0.232806, -0.430865, -0.058071, -0.27722, 0.077351, 0.127278, 0.131118, 0.131064, 0.158215, 0.12294, 0.330576, 0.102825, 0.10825, 0.110189, 0.122052, 0.123407, 0.125072, 0.16306]"
CCC(=O)OCC(=O)c1c(F)c(F)c(F)c(F)c1F,"[-0.308849, -0.232337, 0.634011, -0.529931, -0.285153, -0.067666, 0.480375, -0.413682, -0.250858, 0.201947, -0.100069, 0.067703, -0.089438, 0.121423, -0.082033, 0.067686, -0.091184, 0.191565, -0.101474, 0.106322, 0.10628, 0.106371, 0.124475, 0.121622, 0.107698, 0.115194]"
Fc1ccc(-c2n3c4c(cccc4c2C=NNN)C(=O)NCC3)cc1,"[-0.162049, 0.304127, -0.224151, -0.092972, 0.018128, 0.071051, -0.052924, 0.089905, -0.125373, -0.097391, -0.123133, -0.100429, -0.010236, -0.125409, 0.038794, -0.228113, -0.112487, -0.585248, 0.537155, -0.589512, -0.430949, 0.005822, -0.055802, -0.097902, -0.222953, 0.145685, 0.120173, 0.114218, 0.107964, 0.096959, 0.075118, 0.230824, 0.271636, 0.276366, 0.314256, 0.095284, 0.078017, 0.090338, 0.087773, 0.122232, 0.145208]"
COC(=O)N1CCC2(CC1)N=C(CCC(C)C)NC2=O,"[-0.116708, -0.281785, 0.652298, -0.611971, -0.240734, -0.003991, -0.194735, 0.156957, -0.199246, -0.003707, -0.526068, 0.416331, -0.226585, -0.147346, 0.126301, -0.365227, -0.364061, -0.458044, 0.513364, -0.524088, 0.100176, 0.100584, 0.106933, 0.079572, 0.067154, 0.111738, 0.096615, 0.105641, 0.106058, 0.067177, 0.095557, 0.112642, 0.107109, 0.080449, 0.072206, 0.043808, 0.104031, 0.101431, 0.102083, 0.105016, 0.10276, 0.098564, 0.331744]"
CN(C)c1ncc(N2CCNCC2)c2c(F)cccc12,"[-0.21745, -0.15384, -0.218206, 0.292533, -0.379524, -0.010035, 0.09621, -0.210819, -0.052933, -0.011332, -0.445754, 0.007704, -0.03906, -0.08333, 0.276644, -0.154144, -0.232187, -0.063854, -0.141958, -0.027517, 0.10492, 0.102385, 0.08029, 0.090482, 0.104121, 0.101914, 0.094796, 0.077441, 0.055809, 0.076026, 0.048612, 0.242095, 0.060456, 0.048016, 0.069373, 0.050937, 0.141769, 0.112249, 0.107162]"
CCOc1cccc(OCC(C)(NC)C(=O)O)c1,"[-0.371134, 0.12076, -0.264792, 0.291619, -0.287852, -0.034555, -0.276284, 0.287329, -0.237192, -0.002642, 0.131547, -0.404404, -0.419631, -0.180432, 0.621483, -0.545659, -0.52677, -0.350926, 0.116265, 0.117122, 0.108613, 0.067604, 0.053616, 0.118356, 0.106187, 0.124523, 0.078234, 0.089591, 0.123241, 0.119939, 0.119756, 0.252191, 0.075586, 0.104849, 0.09604, 0.428299, 0.149522]"
CC(C)(C)c1cn(C(C(=O)O)c2ccccc2)cn1,"[-0.382555, 0.226946, -0.370768, -0.377827, 0.121516, -0.198485, 0.002251, -0.059301, 0.647052, -0.544498, -0.513755, 0.058139, -0.139902, -0.086441, -0.097354, -0.082105, -0.142316, 0.084572, -0.435457, 0.1071, 0.103637, 0.110595, 0.104536, 0.107035, 0.10441, 0.101948, 0.105556, 0.112142, 0.135177, 0.113559, 0.430882, 0.112266, 0.108337, 0.10772, 0.109114, 0.107565, 0.108708]"
CC1CCC(CCC(=O)N(c2ccc(F)cn2)C2CCOCC2)O1,"[-0.415226, 0.267528, -0.183847, -0.188659, 0.213843, -0.180508, -0.258673, 0.540256, -0.544187, -0.280092, 0.323984, -0.163453, -0.167902, 0.245521, -0.154858, -0.044765, -0.328505, 0.147918, -0.228683, 0.072495, -0.303853, 0.071372, -0.238475, -0.357945, 0.115365, 0.113549, 0.109652, 0.022237, 0.07995, 0.082082, 0.082835, 0.080769, 0.01996, 0.088808, 0.089431, 0.104726, 0.116271, 0.142339, 0.150734, 0.120992, 0.045018, 0.094889, 0.094307, 0.070793, 0.039632, 0.068864, 0.039066, 0.091312, 0.093135]"
CCOC1CCCN(c2ncc(I)cn2)C1,"[-0.364497, 0.112649, -0.313691, 0.173785, -0.192331, -0.145044, -0.028059, -0.161152, 0.464733, -0.418847, 0.126288, -0.095696, -0.094104, 0.130258, -0.422677, -0.102507, 0.112936, 0.109524, 0.112172, 0.046067, 0.043609, 0.037462, 0.086008, 0.086371, 0.086549, 0.079835, 0.076378, 0.080952, 0.102125, 0.101395, 0.082217, 0.087293]"
O=C1C(CN(CCCl)CCCl)=CS(=O)(=O)c2ccccc21,"[-0.4141, 0.389478, 0.050367, -0.077542, -0.181299, -0.048601, -0.052066, -0.192652, -0.041878, -0.055946, -0.184574, -0.312112, 1.097088, -0.572131, -0.580228, -0.114689, -0.073904, -0.06734, -0.071107, -0.080813, -0.031457, 0.089402, 0.108761, 0.078809, 0.058866, 0.105922, 0.094762, 0.087063, 0.084931, 0.113756, 0.109343, 0.188803, 0.129917, 0.121469, 0.118421, 0.125283]"
NS(=O)(=O)c1ccccc1Sc1ccccc1C(=O)O,"[-0.782859, 1.238779, -0.610375, -0.623668, -0.14067, -0.080795, -0.080387, -0.057093, -0.117658, 0.073465, -0.110098, 0.045757, -0.119511, -0.073555, -0.077382, -0.097005, -0.112148, 0.649187, -0.532682, -0.552489, 0.373154, 0.37289, 0.116166, 0.125505, 0.124514, 0.114831, 0.127485, 0.117986, 0.121203, 0.12618, 0.441274]"
S(=O)(=O)(c1n(-c2cc3c([nH]c(=O)cc3)c(C)c2)c(C)nc1C)C,"[1.132386, -0.591209, -0.578279, -0.22498, -0.068758, 0.129166, -0.169186, 0.003746, 0.157997, -0.373228, 0.563583, -0.584002, -0.257617, -0.038666, 0.072946, -0.369373, -0.212534, 0.376008, -0.425164, -0.500828, 0.266005, -0.394426, -0.518299, 0.140432, 0.309355, 0.1483, 0.125173, 0.124464, 0.132029, 0.124018, 0.130148, 0.142944, 0.141753, 0.154455, 0.136211, 0.134146, 0.131176, 0.18576, 0.17759, 0.166756]"
COc1cc(C)c2c(c1OC)C(=O)OC2C(=O)O,"[-0.130043, -0.187685, 0.155245, -0.263964, 0.129368, -0.370044, -0.055346, -0.234026, 0.184713, -0.171616, -0.129525, 0.588057, -0.510314, -0.291659, 0.049016, 0.637002, -0.544059, -0.52579, 0.09884, 0.098632, 0.113615, 0.129574, 0.125323, 0.120913, 0.123627, 0.101099, 0.111679, 0.109944, 0.107056, 0.430369]"
O=S(=O)(NCC(F)F)c1ccc(OCC(F)(F)F)nc1,"[-0.59617, 1.172973, -0.567834, -0.531643, -0.099315, 0.441605, -0.233455, -0.229864, -0.197674, 0.002206, -0.235352, 0.440514, -0.217935, -0.152119, 0.771054, -0.247876, -0.249189, -0.247298, -0.402301, 0.133033, 0.307893, 0.09994, 0.122855, 0.040649, 0.129367, 0.162072, 0.133549, 0.134699, 0.115618]"
Nc1nc(Cl)cc(=O)n1Cc1ccc(Cl)cc1,"[-0.666807, 0.575284, -0.562078, 0.366579, -0.109695, -0.435599, 0.537217, -0.549603, -0.204031, -0.054328, 0.065987, -0.111132, -0.154146, 0.157883, -0.144356, -0.157472, -0.121461, 0.349683, 0.361294, 0.171275, 0.091852, 0.108055, 0.123401, 0.129501, 0.128685, 0.10401]"
Fc1ccc(C(Cn2ccnc2)NC2CCCc3ccccc32)cc1,"[-0.169819, 0.29789, -0.222696, -0.103247, 0.030144, 0.094645, -0.11136, 0.034067, -0.145126, -0.048315, -0.422961, 0.081503, -0.467487, 0.130532, -0.186983, -0.11483, -0.164058, 0.063317, -0.161152, -0.107591, -0.112856, -0.137976, -0.001682, -0.110594, -0.223955, 0.141755, 0.111445, 0.059987, 0.089193, 0.09699, 0.129343, 0.116311, 0.110763, 0.246957, 0.052966, 0.075107, 0.088366, 0.070959, 0.072662, 0.082666, 0.080773, 0.10099, 0.10104, 0.102022, 0.099507, 0.111964, 0.138827]"
CC(=O)N1CC2Oc3c(csc3Br)C2C1,"[-0.470723, 0.576692, -0.591772, -0.199575, -0.085508, 0.16597, -0.248828, 0.148126, -0.019474, -0.210667, 0.057997, -0.118119, -0.02535, -0.065413, -0.04903, 0.143766, 0.151361, 0.14388, 0.103141, 0.09507, 0.063353, 0.166835, 0.10019, 0.088823, 0.079255]"
Cc1ccc(F)c(C(CC(=O)O)C(F)(F)F)c1Cl,"[-0.371025, 0.087187, -0.107305, -0.229662, 0.262939, -0.142265, -0.104761, -0.15972, -0.307202, 0.70344, -0.558596, -0.538996, 0.751486, -0.246412, -0.251801, -0.241045, 0.062263, -0.063263, 0.125795, 0.120334, 0.118237, 0.12156, 0.145826, 0.123335, 0.121675, 0.155623, 0.422352]"
CC#CCC(CC#CC)c1nc2ccccc2c(=O)n1N,"[-0.273938, -0.077488, -0.143272, -0.088831, -0.044534, -0.084658, -0.149172, -0.070195, -0.277824, 0.316884, -0.467255, 0.233007, -0.168262, -0.06171, -0.110288, -0.077818, -0.132885, 0.453735, -0.54878, -0.011869, -0.519026, 0.126166, 0.126808, 0.123727, 0.097348, 0.102983, 0.080561, 0.10752, 0.100094, 0.126934, 0.128561, 0.127002, 0.125872, 0.109794, 0.111395, 0.115583, 0.297215, 0.296617]"
Cc1cc(S(=O)(=O)N2CCNCC2)c(C)n1C(C)C,"[-0.395437, 0.174346, -0.278196, -0.272718, 1.125382, -0.578793, -0.570773, -0.3174, -0.034659, -0.003111, -0.441906, -0.004323, -0.035519, 0.209532, -0.403008, -0.094057, 0.224016, -0.397513, -0.391346, 0.122609, 0.123353, 0.143489, 0.14055, 0.053718, 0.088157, 0.046634, 0.077054, 0.25641, 0.046405, 0.078075, 0.055464, 0.089502, 0.144203, 0.128097, 0.121398, 0.055947, 0.122933, 0.121543, 0.116414, 0.116914, 0.114666, 0.121947]"
Nc1cccc(Br)c1Br,"[-0.640835, 0.280945, -0.218916, -0.053116, -0.188816, 0.087704, -0.114583, -0.068644, -0.085714, 0.311942, 0.329526, 0.123347, 0.110634, 0.126526]"
COc1cccc(N(C)C(CN)CC(C)(C)C)c1,"[-0.132335, -0.217744, 0.288463, -0.28742, -0.050893, -0.266929, 0.22232, -0.144619, -0.213668, 0.100864, 0.014685, -0.679547, -0.240601, 0.271756, -0.384634, -0.384777, -0.381081, -0.366941, 0.095878, 0.108336, 0.094198, 0.121989, 0.101051, 0.105649, 0.109397, 0.088694, 0.105686, 0.059433, 0.0376, 0.062737, 0.280769, 0.280131, 0.08022, 0.078696, 0.10676, 0.098558, 0.109596, 0.102277, 0.104332, 0.103946, 0.100396, 0.104751, 0.099318, 0.112703]"
COc1cc(N)cnc1NC12CC3CC(CC(C3)C1)C2,"[-0.132927, -0.189289, 0.138301, -0.320893, 0.236822, -0.675365, -0.09951, -0.353715, 0.260224, -0.459095, 0.286536, -0.239566, 0.049777, -0.18944, 0.046939, -0.192722, 0.05109, -0.195201, -0.233254, -0.232727, 0.110174, 0.098184, 0.098966, 0.134121, 0.318648, 0.308933, 0.090847, 0.257482, 0.082575, 0.076852, 0.043722, 0.074048, 0.065806, 0.044628, 0.067324, 0.069325, 0.044037, 0.068043, 0.068576, 0.079705, 0.081841, 0.08185, 0.078326]"
S=c1n(COCCO)c2nc(N)[nH]c(=O)c2n1CC=C,"[-0.537065, 0.276079, -0.158113, 0.160962, -0.291829, 0.018071, 0.08344, -0.530394, 0.294322, -0.550518, 0.617117, -0.681174, -0.469487, 0.523524, -0.552105, -0.185216, -0.030714, -0.015531, -0.0535, -0.317689, 0.086749, 0.080147, 0.065658, 0.066644, 0.053467, 0.072023, 0.32936, 0.361445, 0.356135, 0.353177, 0.104619, 0.094754, 0.098714, 0.140305, 0.136626]"
N#Cc1cnc2ccc(F)cc2c1Nc1cccc(F)c1,"[-0.443669, 0.284054, -0.122995, 0.099926, -0.377952, 0.200142, -0.120863, -0.186016, 0.305463, -0.155237, -0.249824, -0.034752, 0.224346, -0.364894, 0.256893, -0.21456, -0.033899, -0.254234, 0.321362, -0.161191, -0.329889, 0.102041, 0.129639, 0.144477, 0.13644, 0.303022, 0.122364, 0.11392, 0.143447, 0.162436]"
CC(=NN(C)S(=O)(=O)c1ccccc1)c1ccccc1O,"[-0.415854, 0.308705, -0.322671, -0.144912, -0.222759, 1.098818, -0.574088, -0.59354, -0.099427, -0.071613, -0.087039, -0.057708, -0.085668, -0.064258, -0.103155, -0.09292, -0.14116, -0.063381, -0.257372, 0.292126, -0.481834, 0.139413, 0.138945, 0.130127, 0.129125, 0.107078, 0.123846, 0.125332, 0.113167, 0.109942, 0.116061, 0.121553, 0.089981, 0.102043, 0.106278, 0.126307, 0.400514]"
N=C(NCc1c(F)cccc1F)c1cc2ccccc2[nH]1,"[-0.74822, 0.42346, -0.38834, 0.011551, -0.169379, 0.28132, -0.143725, -0.257312, -0.032113, -0.253343, 0.27019, -0.146445, 0.093077, -0.282438, 0.016182, -0.137365, -0.132388, -0.103986, -0.202389, 0.169318, -0.325307, 0.304527, 0.286975, 0.070734, 0.081946, 0.144048, 0.117913, 0.142433, 0.144969, 0.112265, 0.099691, 0.101524, 0.12068, 0.329949]"
Cc1ccc(CN2CCc3c(c(=O)c4ccccc4n3C)C2)cc1,"[-0.376809, 0.151228, -0.166858, -0.131175, 0.07043, -0.07113, -0.195753, -0.018474, -0.213745, 0.177094, -0.185718, 0.374453, -0.538243, -0.116079, -0.080526, -0.122716, -0.067713, -0.201019, 0.15952, -0.051357, -0.225316, -0.032982, -0.15395, -0.161437, 0.117252, 0.115657, 0.116096, 0.105901, 0.099791, 0.057415, 0.083912, 0.07422, 0.051647, 0.104618, 0.10566, 0.112831, 0.106887, 0.108182, 0.112573, 0.124711, 0.111482, 0.123303, 0.079586, 0.057678, 0.104399, 0.104472]"
CCNC(=O)Nc1cccc(F)c1C(=O)N1CCCC(OCC)C1,"[-0.363069, 0.089165, -0.47507, 0.677838, -0.584416, -0.463329, 0.278656, -0.22629, -0.035098, -0.270601, 0.287196, -0.148069, -0.272949, 0.495074, -0.568495, -0.148442, -0.02166, -0.142543, -0.198502, 0.167362, -0.31455, 0.114343, -0.360851, -0.097048, 0.110724, 0.104532, 0.110678, 0.058103, 0.075539, 0.300922, 0.297657, 0.134177, 0.113336, 0.140673, 0.091509, 0.072054, 0.082023, 0.085395, 0.086531, 0.086397, 0.038693, 0.043374, 0.043267, 0.111945, 0.108443, 0.11123, 0.087833, 0.086315]"
CC(C)(C)c1cc2c(s1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21,"[-0.375532, 0.246864, -0.382717, -0.384914, -0.003045, -0.230704, 0.018064, -0.049327, -0.024234, 0.003138, -0.457351, 0.139787, -0.171738, -0.148438, 0.052858, -0.294035, 0.18205, -0.502667, 0.202139, -0.480199, -0.256304, 0.017382, -0.063579, 0.112087, 0.110395, 0.11239, 0.107138, 0.110147, 0.111422, 0.110742, 0.106881, 0.110951, 0.127711, 0.081216, 0.051103, 0.250312, 0.023925, 0.07857, 0.073771, 0.083428, 0.075523, 0.125141, 0.405491, 0.392434, 0.123352, 0.078375]"
Cc1cc(C)cc(N(C)Cc2occc2C(=O)O)c1,"[-0.37499, 0.179865, -0.248176, 0.180551, -0.371483, -0.250666, 0.183972, -0.190778, -0.22293, -0.115535, 0.237698, -0.145907, 0.028026, -0.203456, -0.205181, 0.67919, -0.561546, -0.548567, -0.255846, 0.11744, 0.115894, 0.117458, 0.106162, 0.116144, 0.117638, 0.113803, 0.113686, 0.080643, 0.102607, 0.107311, 0.082729, 0.102173, 0.128339, 0.151793, 0.417503, 0.114437]"
[O-][N+](=O)c1cc2c(cc1)c(C#N)c(N)n([C@H](c1ccccc1)C)c2=O,"[-0.401376, 0.582894, -0.403089, 0.027745, -0.086593, -0.104593, 0.120743, -0.131594, -0.084921, -0.239781, 0.295776, -0.473218, 0.413223, -0.650254, -0.223285, 0.157292, 0.02993, -0.149936, -0.095023, -0.096822, -0.098681, -0.103974, -0.393206, 0.490213, -0.474697, 0.134196, 0.124543, 0.134238, 0.358559, 0.367987, 0.06193, 0.10572, 0.105478, 0.103163, 0.106827, 0.109716, 0.127482, 0.133534, 0.119854]"
[n+]1(C)c(N)nc(Nc2cc3n(C)c(C)cc(=N)c3cc2)cc1C,"[-0.085855, -0.231358, 0.565641, -0.652368, -0.559002, 0.477722, -0.346638, 0.231725, -0.28686, 0.171303, -0.063773, -0.219391, 0.263081, -0.406527, -0.368964, 0.338621, -0.699102, -0.071482, -0.057576, -0.205858, -0.383051, 0.329041, -0.41993, 0.131409, 0.145683, 0.132477, 0.36288, 0.37512, 0.326697, 0.132482, 0.109833, 0.128181, 0.118857, 0.136223, 0.14568, 0.137031, 0.14002, 0.290061, 0.11201, 0.12846, 0.156762, 0.153573, 0.161892, 0.155268]"
Cc1nc(C)c(C(C)N(C)Cc2ncccc2C(F)(F)F)s1,"[-0.394877, 0.267232, -0.434143, 0.230623, -0.376769, -0.123181, 0.149719, -0.384613, -0.166558, -0.230439, -0.115902, 0.256688, -0.363318, 0.117398, -0.144555, -0.032381, -0.212735, 0.775081, -0.252591, -0.238284, -0.26241, -0.045881, 0.143415, 0.137847, 0.138239, 0.123667, 0.128145, 0.120131, 0.062455, 0.11941, 0.119167, 0.114082, 0.077293, 0.097279, 0.105211, 0.06573, 0.087382, 0.089456, 0.127644, 0.125341]"
CC1(C)CS(=O)(=O)N(c2cccc(Cl)c2Cl)C1=O,"[-0.375725, 0.149179, -0.3855, -0.363347, 1.19551, -0.558066, -0.558162, -0.379154, 0.1645, -0.14953, -0.063371, -0.137165, 0.104661, -0.100142, 0.018366, -0.050156, 0.48643, -0.492242, 0.122691, 0.123571, 0.130188, 0.11798, 0.131398, 0.127739, 0.168366, 0.172309, 0.138544, 0.121227, 0.139901]"
CC1(C)C(=O)CCc2sc(N3CCOCC3)nc21,"[-0.365083, 0.080696, -0.367022, 0.463965, -0.474197, -0.247279, -0.114565, -0.084138, -0.065561, 0.262279, -0.145033, -0.068002, 0.045049, -0.303494, 0.046165, -0.058751, -0.445287, 0.118168, 0.111081, 0.118825, 0.122636, 0.112494, 0.116586, 0.113164, 0.116108, 0.110248, 0.096155, 0.088916, 0.086546, 0.075236, 0.055399, 0.085147, 0.073008, 0.05646, 0.080021, 0.104061]"
Cc1nn(C(C)Cc2ccco2)c(N)c1I,"[-0.377937, 0.234116, -0.385218, 0.016064, 0.17203, -0.385057, -0.260228, 0.230698, -0.261629, -0.204989, 0.010084, -0.170225, 0.298729, -0.653758, -0.284223, -0.058491, 0.123661, 0.124292, 0.133546, 0.059005, 0.122427, 0.116774, 0.119639, 0.117423, 0.11413, 0.149268, 0.140533, 0.11375, 0.325142, 0.320444]"
Clc1c(=O)c2c(oc1C(F)(F)F)ccc([N+]([O-])=O)c2,"[-0.017489, -0.04656, 0.397915, -0.438646, -0.110835, 0.270344, -0.124746, 0.026653, 0.741325, -0.220637, -0.23568, -0.235544, -0.173419, -0.066288, 0.042858, 0.581851, -0.382783, -0.377164, -0.073071, 0.160901, 0.138362, 0.142653]"
Cc1cc(C)nc(NC2=NC(C)(C)C(=O)N2c2ccccc2)n1,"[-0.409336, 0.390372, -0.356618, 0.390367, -0.409304, -0.486949, 0.535515, -0.461143, 0.489536, -0.550967, 0.25265, -0.385963, -0.387244, 0.466309, -0.490678, -0.265629, 0.202001, -0.161793, -0.079787, -0.106308, -0.079025, -0.172362, -0.51622, 0.134313, 0.131498, 0.134198, 0.141573, 0.134359, 0.131136, 0.135719, 0.340583, 0.123884, 0.12751, 0.123807, 0.123363, 0.124414, 0.127156, 0.126458, 0.104868, 0.09988, 0.106277, 0.121584]"
O=C(O)c1ccc(C2SCc3nc4ccccc4n32)cc1,"[-0.563679, 0.63959, -0.550599, -0.067813, -0.070795, -0.133007, 0.064567, 0.077202, -0.111393, -0.218163, 0.343263, -0.492303, 0.150599, -0.159091, -0.115062, -0.10064, -0.178548, 0.096451, -0.141203, -0.137543, -0.073766, 0.432997, 0.117846, 0.117287, 0.092856, 0.142942, 0.143952, 0.124733, 0.10546, 0.106576, 0.119502, 0.117393, 0.120389]"
N#Cc1c(CSc2nccs2)cn2ccccc12,"[-0.480031, 0.299863, -0.165351, 0.055205, -0.157829, -0.041737, 0.119718, -0.352999, 0.038568, -0.235805, 0.073131, -0.158161, 0.065884, -0.005938, -0.157844, -0.069744, -0.155091, 0.137953, 0.126303, 0.123992, 0.116816, 0.165682, 0.145067, 0.129047, 0.130433, 0.115895, 0.136971]"
O=C(c1ccc(OCC2CC2)nc1)N1CCc2[nH]c(=O)sc2C1,"[-0.533761, 0.484191, -0.120337, -0.04258, -0.246941, 0.421804, -0.260397, 0.058946, -0.033878, -0.239659, -0.239721, -0.426078, 0.094776, -0.183555, -0.025969, -0.204151, 0.161931, -0.403144, 0.494663, -0.51793, -0.056715, -0.115029, -0.026304, 0.125526, 0.144691, 0.065631, 0.069647, 0.088003, 0.112098, 0.113659, 0.111517, 0.112204, 0.096898, 0.082393, 0.08431, 0.098314, 0.11328, 0.349263, 0.082746, 0.10966]"
Cc1ccc(OC2CCN(C(=O)C3(C)CCC3)CC2)nc1,"[-0.36461, 0.074098, -0.087122, -0.251081, 0.411092, -0.29387, 0.213457, -0.22547, -0.000628, -0.191604, 0.453809, -0.568112, 0.088184, -0.379054, -0.172675, -0.124908, -0.195198, -0.018183, -0.212877, -0.430674, 0.034082, 0.115871, 0.115941, 0.115936, 0.114556, 0.137698, 0.043647, 0.096719, 0.107607, 0.06788, 0.077067, 0.118504, 0.117901, 0.108078, 0.084732, 0.080439, 0.074823, 0.070521, 0.081862, 0.08368, 0.078763, 0.061361, 0.100105, 0.098195, 0.089459]"
s1c(NC(=O)C)nc(-c2scc([N+]([O-])=O)c2)c1,"[0.054508, 0.329642, -0.420933, 0.655441, -0.55147, -0.483868, -0.450644, 0.198636, -0.010187, 0.17487, -0.208247, 0.047162, 0.592434, -0.393814, -0.40049, -0.19401, -0.271305, 0.338722, 0.156328, 0.166, 0.157485, 0.182382, 0.15588, 0.175479]"
Cc1nccn1-c1cc(N2CCN(C(C)C)CC2)nc2ccnn12,"[-0.423171, 0.360771, -0.448849, -0.037709, -0.106826, -0.083133, 0.300862, -0.386877, 0.370021, -0.15056, -0.045477, -0.043163, -0.254207, 0.206232, -0.388685, -0.399896, -0.051604, -0.033898, -0.488199, 0.309944, -0.360252, 0.042088, -0.325492, 0.039766, 0.138237, 0.152224, 0.135856, 0.123275, 0.130499, 0.149914, 0.067707, 0.083866, 0.063296, 0.086791, 0.041853, 0.106421, 0.11203, 0.107741, 0.118121, 0.108096, 0.103967, 0.055773, 0.07398, 0.07109, 0.086633, 0.16028, 0.120662]"
C=CC[C@@]12CCCN1c1nc3[nH]cc(C(=O)O)c(=O)c3cc1OC2,"[-0.33416, -0.021997, -0.213424, 0.188442, -0.19248, -0.132415, -0.00583, -0.15287, 0.25999, -0.498251, 0.341096, -0.278633, 0.12757, -0.298283, 0.671218, -0.555989, -0.594533, 0.411135, -0.51884, -0.170052, -0.144562, 0.113444, -0.218787, -0.026001, 0.140457, 0.130852, 0.087221, 0.103073, 0.09818, 0.098265, 0.090282, 0.090279, 0.077729, 0.071279, 0.069872, 0.325185, 0.121644, 0.426365, 0.144746, 0.090133, 0.078649]"
BrCC1OC(OC)C(O)C2OC3(OC12)CCCCC3,"[-0.154621, -0.140683, 0.171038, -0.349693, 0.28747, -0.302732, -0.12758, 0.110107, -0.556063, 0.095354, -0.375695, 0.468081, -0.350592, 0.058858, -0.2461, -0.108573, -0.123658, -0.103866, -0.250957, 0.124164, 0.127478, 0.06994, 0.040861, 0.083, 0.101447, 0.083652, 0.079176, 0.381038, 0.069085, 0.051785, 0.099957, 0.093468, 0.067431, 0.067878, 0.066996, 0.063841, 0.065246, 0.064614, 0.100564, 0.098283]"
O=C(OC)C(OC(C(=O)OC)(C)C)(c1ccccc1)C,"[-0.493342, 0.534047, -0.241518, -0.129826, 0.197175, -0.339874, 0.277557, 0.537292, -0.504548, -0.227122, -0.131274, -0.427532, -0.426557, 0.014454, -0.117527, -0.088155, -0.102069, -0.099321, -0.130496, -0.428547, 0.104763, 0.111554, 0.105255, 0.103412, 0.111217, 0.105209, 0.137666, 0.125513, 0.124418, 0.124017, 0.120615, 0.125923, 0.113263, 0.104234, 0.10057, 0.103493, 0.108804, 0.129106, 0.12709, 0.14106]"
CC(=O)c1oc(-c2c[nH]nc2C(F)(F)F)nc1C,"[-0.457556, 0.484893, -0.492019, -0.042288, -0.1838, 0.390431, -0.117011, -0.003946, -0.063893, -0.232352, -0.053493, 0.772088, -0.248546, -0.247718, -0.244401, -0.446602, 0.246908, -0.384957, 0.146107, 0.144625, 0.144372, 0.148881, 0.324855, 0.134817, 0.146437, 0.134169]"
COc1nc(Br)nn1C1CCCCO1,"[-0.1169, -0.210417, 0.460863, -0.550597, 0.318121, -0.055321, -0.35351, -0.041139, 0.295945, -0.219954, -0.100843, -0.175982, 0.075531, -0.325081, 0.112799, 0.115966, 0.110196, 0.03861, 0.101169, 0.091596, 0.076219, 0.07573, 0.089486, 0.07809, 0.045342, 0.064078]"
COc1cccc(OC)c1-c1cc(C(C)N)c(C)s1,"[-0.132195, -0.202474, 0.242302, -0.280762, -0.040722, -0.2819, 0.243386, -0.199986, -0.129985, -0.166463, 0.050004, -0.22321, -0.050759, 0.244359, -0.384693, -0.721581, 0.036809, -0.353034, -0.029869, 0.098194, 0.109724, 0.097058, 0.117764, 0.108619, 0.117693, 0.097254, 0.108987, 0.095257, 0.126878, 0.04298, 0.109193, 0.110056, 0.115417, 0.277876, 0.285925, 0.120156, 0.116589, 0.125151]"
Cc1ccc2occ(C3NC(C(=O)O)CS3)c(=O)c2c1,"[-0.374752, 0.149085, -0.116939, -0.192384, 0.229042, -0.142896, 0.110434, -0.173778, 0.153005, -0.442924, 0.038918, 0.654291, -0.544653, -0.545607, -0.180176, -0.197141, 0.401863, -0.491774, -0.125553, -0.139102, 0.118782, 0.122039, 0.12351, 0.116967, 0.137224, 0.112475, 0.079486, 0.24685, 0.093988, 0.435822, 0.113595, 0.109245, 0.121058]"
COc1ncc(CNCCN2CCOCC2)s1,"[-0.117981, -0.198623, 0.343975, -0.449099, -0.009227, -0.028907, -0.002658, -0.418419, -0.015601, -0.060424, -0.2017, -0.080873, 0.032255, -0.299421, 0.040684, -0.082936, -0.048462, 0.105963, 0.106798, 0.114989, 0.112515, 0.057805, 0.08038, 0.253686, 0.064797, 0.0462, 0.052592, 0.069337, 0.07968, 0.070954, 0.073011, 0.043705, 0.068232, 0.045717, 0.069813, 0.081243]"
COc1cccc2c(Br)c(C)n(C)c12,"[-0.130945, -0.197199, 0.183327, -0.26833, -0.092607, -0.16615, -0.015909, -0.122144, -0.101711, 0.150411, -0.381431, 0.004644, -0.213924, 0.001463, 0.095906, 0.095728, 0.107592, 0.117452, 0.10163, 0.102522, 0.131131, 0.131652, 0.130634, 0.116411, 0.109914, 0.109936]"
Cc1cccc(C)c1NC(=O)C1(NC(=O)C(C)O)CCCC1,"[-0.367445, 0.087159, -0.170134, -0.092452, -0.171139, 0.098346, -0.368464, 0.096155, -0.395586, 0.490555, -0.530808, 0.17645, -0.454661, 0.488252, -0.550012, 0.184865, -0.404688, -0.563918, -0.203812, -0.114783, -0.122599, -0.194635, 0.117923, 0.124913, 0.118116, 0.106755, 0.10547, 0.110349, 0.118729, 0.11428, 0.125955, 0.288699, 0.292589, 0.067185, 0.122389, 0.121521, 0.119214, 0.37358, 0.081117, 0.105054, 0.062638, 0.080925, 0.055454, 0.081672, 0.102578, 0.086251]"
CCC(CC)(CNC(=O)c1oc(Br)cc1C)C(=O)O,"[-0.316313, -0.122763, -0.040107, -0.121212, -0.321359, -0.026931, -0.399732, 0.505381, -0.574297, 0.006897, -0.163016, 0.205113, -0.055525, -0.3, 0.122569, -0.352843, 0.621444, -0.511535, -0.537451, 0.107854, 0.086058, 0.112299, 0.072909, 0.083906, 0.083239, 0.073959, 0.11239, 0.102575, 0.109747, 0.079901, 0.085938, 0.308656, 0.174076, 0.130321, 0.1216, 0.128766, 0.407489]"
S=c1[nH]c(=O)c2c([nH]1)OC(N)=C(C#N)C21c2c(cccc2)NC1=O,"[-0.526363, 0.447309, -0.397985, 0.565887, -0.497799, -0.299569, 0.420954, -0.371421, -0.221239, 0.457822, -0.643067, -0.266184, 0.301528, -0.463223, 0.042163, -0.053072, 0.204454, -0.198321, -0.074031, -0.129204, -0.100575, -0.405573, 0.517792, -0.521082, 0.344883, 0.355036, 0.360194, 0.365118, 0.12547, 0.10638, 0.105808, 0.110793, 0.337117]"
COC(=O)C1c2ccsc2CCN1C(=O)c1ccc[nH]c1=O,"[-0.124024, -0.251438, 0.562874, -0.505109, -0.0253, -0.015595, -0.153286, -0.195345, 0.054563, -0.002189, -0.163569, -0.00814, -0.182446, 0.507774, -0.555246, -0.201033, -0.018371, -0.224795, 0.101075, -0.302908, 0.512639, -0.584909, 0.111151, 0.107482, 0.102756, 0.107293, 0.133788, 0.151992, 0.106796, 0.110597, 0.063853, 0.082633, 0.131504, 0.128409, 0.112798, 0.323727]"
Cc1ccc(-n2cnc(C(=O)NCCC3OCCO3)n2)cc1,"[-0.380254, 0.158954, -0.139651, -0.153986, 0.130137, 0.125319, 0.107943, -0.425029, 0.173479, 0.489787, -0.546188, -0.401625, 0.046521, -0.274971, 0.367731, -0.341448, 0.036211, 0.035346, -0.338775, -0.291202, -0.175545, -0.142827, 0.12271, 0.120167, 0.121054, 0.118182, 0.126646, 0.134103, 0.302268, 0.08044, 0.07114, 0.103624, 0.106115, 0.032622, 0.058909, 0.071766, 0.0718, 0.059004, 0.123067, 0.116455]"
COC(=O)C1CCCN(c2ccc3nc(N)nn3c2C)C1,"[-0.123986, -0.260458, 0.593191, -0.538253, -0.133154, -0.13206, -0.141819, -0.026261, -0.199572, 0.048631, -0.145073, -0.198849, 0.285754, -0.600707, 0.535965, -0.686395, -0.479493, 0.119535, 0.148271, -0.382478, -0.040883, 0.109601, 0.103145, 0.104063, 0.094444, 0.080649, 0.080312, 0.084241, 0.078718, 0.078668, 0.054695, 0.118553, 0.140531, 0.348994, 0.352077, 0.131128, 0.132905, 0.130179, 0.058875, 0.076316]"
Fc1c(Br)cncc1Br,"[-0.114108, 0.250664, -0.04785, -0.0521, 0.068812, -0.29542, 0.067549, -0.048563, -0.052139, 0.111043, 0.112113]"
CC(C)(C)OC(=O)N1CCC(c2cccnc2Cl)CC1,"[-0.439371, 0.455383, -0.423186, -0.43659, -0.361464, 0.674223, -0.601982, -0.245153, -0.010114, -0.176509, -0.000566, -0.009371, -0.076886, -0.152755, 0.101994, -0.371876, 0.2409, -0.131091, -0.179234, -0.011822, 0.129182, 0.124354, 0.121824, 0.119559, 0.12087, 0.121694, 0.120317, 0.123794, 0.127796, 0.08919, 0.065846, 0.091494, 0.083307, 0.056294, 0.118177, 0.122066, 0.095145, 0.091341, 0.084219, 0.085719, 0.06328]"
CCn1c(S(=O)(=O)O)nc2ccc(Cl)cc12,"[-0.353595, 0.010024, -0.0222, 0.062617, 1.229348, -0.558642, -0.537169, -0.589603, -0.424828, 0.149333, -0.117115, -0.172814, 0.164702, -0.128132, -0.242699, 0.108915, 0.114361, 0.117405, 0.124094, 0.090743, 0.100593, 0.465602, 0.133304, 0.13414, 0.141617]"
NCC(c1ccsc1)n1cc(-c2ccccc2)cn1,"[-0.653455, 0.026189, 0.044498, 0.037046, -0.160798, -0.189624, 0.093275, -0.239097, 0.138854, -0.122611, -0.057551, 0.084008, -0.146814, -0.099045, -0.112138, -0.093918, -0.146917, -0.057137, -0.33212, 0.28521, 0.285057, 0.047449, 0.072422, 0.093421, 0.126467, 0.152478, 0.142783, 0.132146, 0.107317, 0.105592, 0.10287, 0.102111, 0.108923, 0.12311]"
CCn1c(C2CCCN2)nc2c1c(=O)[nH]c(=O)n2CC,"[-0.355607, 0.022648, -0.007326, 0.247918, 0.103049, -0.169678, -0.147519, 0.017316, -0.454539, -0.478502, 0.263935, -0.1825, 0.534444, -0.555302, -0.49538, 0.639587, -0.592893, -0.202573, 0.055548, -0.355348, 0.116298, 0.122775, 0.107926, 0.072233, 0.093208, 0.057964, 0.080416, 0.082968, 0.072404, 0.073787, 0.052025, 0.070428, 0.245045, 0.354725, 0.084028, 0.081117, 0.119302, 0.11175, 0.114322]"
Cc1cc(C)n2nc(-c3nn4c(C(F)(F)F)nnc4s3)nc2n1,"[-0.415716, 0.387129, -0.32632, 0.295249, -0.411661, 0.059638, -0.328272, 0.281334, 0.107367, -0.182851, 0.105655, -0.000479, 0.750193, -0.222702, -0.237376, -0.236593, -0.193896, -0.25966, 0.170134, 0.104677, -0.470905, 0.429283, -0.441741, 0.140817, 0.142773, 0.142086, 0.155919, 0.152289, 0.151282, 0.152344]"
CC(=O)c1cccc(NC(=O)Cn2c(C)nc(C(C)(C)C)cc2=O)c1,"[-0.470091, 0.519804, -0.488698, -0.028263, -0.138187, -0.07537, -0.180948, 0.250177, -0.416414, 0.553315, -0.522852, -0.163322, -0.151898, 0.439776, -0.444066, -0.470192, 0.268674, 0.208249, -0.37536, -0.387282, -0.376576, -0.379811, 0.517684, -0.563923, -0.202673, 0.152205, 0.142185, 0.143794, 0.109131, 0.111439, 0.129099, 0.304804, 0.126144, 0.126305, 0.146397, 0.150989, 0.151926, 0.114326, 0.110309, 0.107658, 0.110512, 0.111781, 0.116208, 0.107284, 0.114394, 0.111027, 0.153106, 0.127225]"
C[C@@H]1O[C@@H](O[C@H](C)CC/C=C/C(=O)O)[C@@H](O)C[C@H]1O,"[-0.415703, 0.193523, -0.343418, 0.280256, -0.343476, 0.25648, -0.400348, -0.193031, -0.133305, 0.058489, -0.321468, 0.684352, -0.579898, -0.551793, 0.172676, -0.564288, -0.279612, 0.203001, -0.578995, 0.121985, 0.118485, 0.112792, 0.053075, 0.015438, 0.03669, 0.118288, 0.120571, 0.116428, 0.080387, 0.084651, 0.083791, 0.088536, 0.104574, 0.135055, 0.434237, 0.05895, 0.378769, 0.107123, 0.092784, 0.054866, 0.339086]"
COC1(OC)CC2CN(C)CC12c1ccc(C)cc1,"[-0.129697, -0.284228, 0.414597, -0.310755, -0.121249, -0.310937, -0.006747, -0.052064, -0.19011, -0.229754, -0.067183, -0.037816, 0.063564, -0.11674, -0.170424, 0.147963, -0.376007, -0.174131, -0.149466, 0.103728, 0.082519, 0.085213, 0.102399, 0.085734, 0.079867, 0.103355, 0.109179, 0.063466, 0.074207, 0.057627, 0.097499, 0.072897, 0.091356, 0.06779, 0.078874, 0.101986, 0.102686, 0.113636, 0.11425, 0.114473, 0.103073, 0.095369]"
COc1ccc(OC)c(-c2sc(C(=O)O)nc2C)c1,"[-0.133975, -0.21585, 0.237253, -0.210637, -0.209968, 0.193793, -0.205125, -0.13008, -0.006422, -0.06189, 0.117269, -0.020298, 0.623507, -0.522452, -0.512998, -0.359294, 0.246041, -0.383665, -0.229758, 0.110411, 0.095089, 0.094701, 0.124837, 0.125023, 0.111028, 0.09756, 0.09448, 0.402986, 0.134856, 0.128649, 0.129813, 0.135117]"
O=C(NN=Cc1cc(OC)ccc1)[C@H](n1nnc2c1cccc2)C,"[-0.514539, 0.502616, -0.263617, -0.147408, 0.011349, 0.080865, -0.265222, 0.269394, -0.215474, -0.13413, -0.243887, -0.057565, -0.17108, 0.029704, 0.053044, -0.118535, -0.265895, 0.103761, 0.081938, -0.160519, -0.086758, -0.108241, -0.139894, -0.366642, 0.298422, 0.098803, 0.133765, 0.096758, 0.09706, 0.110448, 0.121409, 0.108676, 0.108017, 0.090491, 0.125726, 0.1102, 0.107717, 0.12658, 0.132311, 0.124961, 0.135389]"
Cc1cccc(C)c1-n1c(=O)c(C#N)cc2c(=O)n3ccccc3nc12,"[-0.368254, 0.110757, -0.165871, -0.081547, -0.166888, 0.110597, -0.36918, 0.056421, -0.182353, 0.483966, -0.498958, -0.123451, 0.299242, -0.44357, 0.003432, -0.232809, 0.492718, -0.509965, -0.104267, 0.05357, -0.161523, -0.005895, -0.198543, 0.374942, -0.490108, 0.364027, 0.12552, 0.125682, 0.120084, 0.110682, 0.102551, 0.110867, 0.125769, 0.120161, 0.124943, 0.139524, 0.128592, 0.139799, 0.127396, 0.151941]"
[O-][N+](=O)c1ccc(ON=[N+](O)N(CC)CC)cc1,"[-0.371548, 0.582958, -0.372808, 0.055774, -0.074211, -0.157385, 0.219999, -0.076182, -0.063656, 0.406914, -0.33134, -0.046171, 0.000154, -0.36403, -0.018703, -0.356621, -0.167755, -0.075419, 0.145075, 0.153521, 0.43854, 0.111952, 0.096504, 0.139455, 0.114664, 0.122984, 0.104188, 0.107235, 0.118044, 0.134269, 0.121444, 0.154938, 0.147217]"
CN1CCCC[C@H]1/C=C1/C(=O)[C@@]2(C)CC[C@@H]1C2(C)C,"[-0.225955, -0.190181, -0.022612, -0.145329, -0.10782, -0.165248, 0.11517, -0.117129, -0.082991, 0.393503, -0.469731, 0.028595, -0.361587, -0.173437, -0.157128, -0.067877, 0.15921, -0.380972, -0.373402, 0.098849, 0.073147, 0.096209, 0.066645, 0.035488, 0.069683, 0.068625, 0.068187, 0.068826, 0.074655, 0.084062, 0.038166, 0.099478, 0.113642, 0.109439, 0.111521, 0.088622, 0.086752, 0.078245, 0.075909, 0.077723, 0.11064, 0.112415, 0.106913, 0.11213, 0.107827, 0.111124]"
COC[C@@]12CN[C@@H](C)C[C@]1(c1ccc(Cl)c(Cl)c1)C2,"[-0.137885, -0.242091, 0.01695, 0.041995, -0.026356, -0.465328, 0.20893, -0.376314, -0.231259, 0.071702, 0.077317, -0.130991, -0.138561, 0.081011, -0.114491, 0.098131, -0.107578, -0.191005, -0.322319, 0.080113, 0.100205, 0.07982, 0.052648, 0.045482, 0.064247, 0.075178, 0.237297, 0.037264, 0.105006, 0.11398, 0.112962, 0.079552, 0.088307, 0.118093, 0.133081, 0.121398, 0.12262, 0.120889]"
CC(NC1(CNS(C)(=O)=O)CCCC1)c1ccccc1,"[-0.384233, 0.166265, -0.4886, 0.237389, -0.059461, -0.533339, 1.275279, -0.54137, -0.619462, -0.638039, -0.191885, -0.120616, -0.115885, -0.1984, 0.055384, -0.135803, -0.10767, -0.123441, -0.105486, -0.162131, 0.118144, 0.114388, 0.117225, 0.038741, 0.251157, 0.068595, 0.090688, 0.30035, 0.194962, 0.195574, 0.197458, 0.082018, 0.076266, 0.055517, 0.068653, 0.063645, 0.072339, 0.082398, 0.087131, 0.093072, 0.105226, 0.10215, 0.105554, 0.110256]"
Cc1cc(C)c2c(c1)C(C#N)(CCN(C)C)CCCO2,"[-0.37141, 0.16045, -0.224977, 0.074378, -0.357729, 0.131689, -0.043902, -0.212751, 0.108034, 0.285144, -0.458339, -0.212805, -0.043548, -0.142346, -0.226253, -0.223039, -0.17499, -0.161276, 0.064288, -0.260006, 0.115719, 0.11712, 0.119301, 0.112327, 0.117979, 0.119179, 0.116884, 0.109447, 0.090403, 0.095294, 0.064164, 0.067611, 0.09787, 0.09903, 0.078607, 0.095937, 0.075469, 0.102306, 0.095219, 0.093588, 0.093517, 0.084004, 0.066601, 0.061812]"
O=C1C=C[C@]2(C)OO[C@@H](/C(=C/CO)C)C[C@H]2C1(C)C,"[-0.498384, 0.449114, -0.236682, -0.066564, 0.27546, -0.422395, -0.216959, -0.168526, 0.11645, 0.081837, -0.23493, 0.147792, -0.583488, -0.363343, -0.221424, -0.100675, 0.099387, -0.369816, -0.37106, 0.141647, 0.132752, 0.132543, 0.137511, 0.125227, 0.05973, 0.110393, 0.071155, 0.048655, 0.386618, 0.123147, 0.11733, 0.124274, 0.096738, 0.106159, 0.070981, 0.120036, 0.114279, 0.113422, 0.115262, 0.121394, 0.114952]"
s1c(N2N=C(C)C(C)C2=O)nc(-c2ccc(OC)cc2)c1,"[0.031393, 0.2563, -0.04992, -0.305528, 0.279145, -0.402417, -0.122589, -0.327221, 0.496641, -0.467918, -0.399677, 0.186097, 0.00758, -0.102691, -0.245515, 0.260841, -0.214863, -0.129605, -0.216903, -0.092477, -0.29501, 0.141494, 0.143406, 0.140136, 0.129086, 0.119106, 0.121068, 0.12308, 0.112487, 0.120105, 0.095183, 0.108838, 0.094715, 0.129838, 0.109365, 0.16643]"
Cc1ccc(C=Cc2nc3ccccc3c(=O)n2-n2cnnc2)cc1,"[-0.378515, 0.171902, -0.162611, -0.127923, 0.069585, -0.045011, -0.233671, 0.354126, -0.450947, 0.235242, -0.161359, -0.057142, -0.103708, -0.073823, -0.131081, 0.474251, -0.506278, -0.11423, 0.070878, 0.062981, -0.250648, -0.252578, 0.065341, -0.117685, -0.16239, 0.11999, 0.122917, 0.119956, 0.11292, 0.11194, 0.111266, 0.124009, 0.126046, 0.112874, 0.11394, 0.119906, 0.152489, 0.152697, 0.110923, 0.11342]"
CCn1c(C(=O)O)c(CNCc2ccccc2)c2ccc(OC)cc12,"[-0.35242, 0.017952, -0.040768, -0.104328, 0.617951, -0.562061, -0.51643, -0.003452, -0.007089, -0.418513, -0.02556, 0.08532, -0.161995, -0.094276, -0.117219, -0.096102, -0.142937, -0.07081, -0.06975, -0.257829, 0.279933, -0.213181, -0.132818, -0.332173, 0.149556, 0.111992, 0.109368, 0.113748, 0.089058, 0.076127, 0.41599, 0.048274, 0.074703, 0.235565, 0.050042, 0.080089, 0.103857, 0.099881, 0.100735, 0.100973, 0.096571, 0.101789, 0.118205, 0.096717, 0.096712, 0.109239, 0.139363]"
S1C(C)(C)[C@](c2c(F)cc(F)cc2)(Cn2ncnc2)OCC1,"[-0.166891, 0.158139, -0.380788, -0.393871, 0.210469, -0.133024, 0.305659, -0.138299, -0.364754, 0.334204, -0.160008, -0.25361, -0.051472, -0.154619, 0.153989, -0.343805, 0.141191, -0.43847, 0.102327, -0.308272, 0.079143, -0.183063, 0.13609, 0.122344, 0.118303, 0.116326, 0.115817, 0.124446, 0.173559, 0.146292, 0.107681, 0.102124, 0.109455, 0.11971, 0.129191, 0.081913, 0.05651, 0.102014, 0.124048]"
CCn1nc(Br)nc1Br,"[-0.352487, 0.009782, 0.116591, -0.354506, 0.310412, -0.040971, -0.467334, 0.245966, -0.015461, 0.109703, 0.12273, 0.125389, 0.083893, 0.106292]"
O=C(OC1COC(=O)C1OC(=O)c1ccccc1)c1ccccc1,"[-0.522751, 0.581546, -0.30826, 0.127627, -0.003355, -0.263038, 0.557081, -0.498292, 0.026394, -0.282841, 0.580362, -0.509583, -0.069073, -0.08681, -0.094923, -0.072661, -0.095996, -0.088763, -0.069872, -0.09096, -0.095447, -0.073338, -0.090858, -0.091368, 0.090122, 0.106789, 0.09587, 0.11374, 0.118628, 0.112553, 0.110178, 0.112651, 0.112483, 0.117256, 0.111678, 0.10927, 0.109052, 0.114911]"
NCC1c2ccc3ccccc3c2CN1c1ccccc1O,"[-0.68715, 0.017974, 0.077872, 0.005381, -0.130083, -0.148935, 0.060922, -0.139481, -0.104496, -0.095243, -0.141733, 0.030448, -0.008826, -0.056177, -0.17624, 0.082667, -0.200814, -0.122459, -0.115572, -0.252076, 0.223624, -0.490408, 0.280579, 0.285091, 0.044918, 0.072668, 0.052866, 0.10878, 0.10789, 0.10688, 0.105836, 0.105789, 0.107124, 0.077132, 0.082329, 0.104572, 0.102612, 0.100815, 0.122199, 0.402725]"
Fc1c(C#N)ccc(N2C(=O)N3[C@H](C2=O)[C@H](O)CC3)c1C,"[-0.124661, 0.228075, -0.070986, 0.293619, -0.435958, -0.073281, -0.174774, 0.186181, -0.281537, 0.581036, -0.514349, -0.244392, -0.079748, 0.514014, -0.486487, 0.252403, -0.568659, -0.211913, -0.003338, -0.009968, -0.35817, 0.136647, 0.136255, 0.109726, 0.037652, 0.384988, 0.112438, 0.099989, 0.070599, 0.093788, 0.141717, 0.129939, 0.129155]"
CCn1c(C(=O)O)cnc1-c1nc(C)c(C(C)(C)C)o1,"[-0.35139, 0.013316, 0.013471, -0.092287, 0.621, -0.552328, -0.544976, 0.007798, -0.400268, 0.180312, 0.278586, -0.429234, 0.154771, -0.366894, 0.092087, 0.223571, -0.385642, -0.382198, -0.384809, -0.169043, 0.108527, 0.112731, 0.121336, 0.07966, 0.093955, 0.422096, 0.128263, 0.123685, 0.122394, 0.134803, 0.117583, 0.11122, 0.113112, 0.115472, 0.115326, 0.113952, 0.116614, 0.108233, 0.115199]"
CCCn1c(SC(CC)CC(=O)O)n[nH]c1=O,"[-0.322442, -0.103062, -0.003843, -0.197982, 0.203965, -0.110233, 0.065078, -0.124416, -0.323059, -0.322366, 0.707041, -0.549302, -0.560182, -0.312009, -0.270431, 0.586237, -0.596687, 0.105654, 0.104885, 0.10253, 0.076466, 0.081945, 0.090574, 0.075261, 0.088683, 0.083161, 0.083573, 0.106878, 0.101742, 0.099833, 0.128336, 0.148547, 0.420443, 0.33518]"
O=C1N=c2ccccc2=NC1c1c[nH]n(-c2ccccc2)c1=O,"[-0.475716, 0.524703, -0.444253, 0.270248, -0.181676, -0.023387, -0.077314, -0.146823, 0.187024, -0.307477, 0.016912, -0.169806, 0.039941, -0.21713, -0.085284, 0.167694, -0.190078, -0.07962, -0.119551, -0.079332, -0.176099, 0.438287, -0.516498, 0.134265, 0.120523, 0.119831, 0.128828, 0.136043, 0.139404, 0.302876, 0.112523, 0.106858, 0.103984, 0.108622, 0.131478]"
CN1CCc2cc(Cl)c3[nH]nnc3c2[C@H]2c3ccccc3CC[C@@H]12,"[-0.224413, -0.234193, -0.022722, -0.192784, 0.079689, -0.204123, 0.076408, -0.107165, 0.060878, -0.163505, -0.096841, -0.224617, 0.065399, -0.011215, -0.076836, 0.030687, -0.140058, -0.121476, -0.1147, -0.169613, 0.064375, -0.149598, -0.181306, 0.101508, 0.078951, 0.095704, 0.104329, 0.060762, 0.080506, 0.093854, 0.101653, 0.136424, 0.33472, 0.088159, 0.104859, 0.104279, 0.102154, 0.107217, 0.07695, 0.088116, 0.077042, 0.083863, 0.036678]"
Cc1c(N)cc(C(=O)NC2CCCCC2C)cc1F,"[-0.338792, -0.086021, 0.266607, -0.648803, -0.270598, 0.006351, 0.536747, -0.579623, -0.439829, 0.145762, -0.183917, -0.114584, -0.116365, -0.159218, 0.030995, -0.365087, -0.3159, 0.256216, -0.156584, 0.118714, 0.12363, 0.114742, 0.317155, 0.324643, 0.127293, 0.28936, 0.062493, 0.076458, 0.082254, 0.066406, 0.064375, 0.063295, 0.060644, 0.072378, 0.063095, 0.050834, 0.103094, 0.105235, 0.108976, 0.137568]"
COCc1noc(C(C)(C)CNC(=O)OC(C)(C)C)n1,"[-0.140736, -0.235965, -0.016127, 0.304568, -0.286225, -0.07241, 0.364656, 0.115048, -0.383851, -0.376908, -0.016136, -0.462028, 0.725601, -0.611923, -0.365377, 0.456667, -0.438856, -0.423035, -0.438108, -0.483621, 0.084247, 0.083598, 0.103724, 0.086759, 0.101736, 0.120517, 0.116549, 0.118615, 0.126558, 0.123428, 0.1197, 0.092268, 0.078117, 0.310221, 0.127794, 0.126904, 0.122217, 0.122131, 0.121914, 0.122769, 0.122421, 0.125061, 0.127516]"
COc1cc(OC)c(CN2CCOCC2CO)c(C(=O)O)c1,"[-0.12911, -0.208367, 0.297725, -0.359729, 0.244573, -0.185347, -0.132258, -0.065698, -0.060228, -0.211047, -0.077071, 0.054703, -0.300948, 0.012611, 0.027718, 0.067463, -0.561974, -0.050568, 0.666756, -0.553187, -0.532875, -0.304897, 0.10934, 0.097494, 0.098738, 0.141085, 0.099825, 0.100028, 0.110847, 0.062346, 0.084788, 0.05118, 0.077887, 0.066056, 0.046636, 0.066796, 0.054893, 0.062424, 0.069326, 0.047102, 0.370428, 0.418238, 0.126299]"
N=c1c2c(ncn1N)CCN(Cc1ccccc1)C2,"[-0.769768, 0.352188, -0.153679, 0.245719, -0.456996, 0.183056, 0.0894, -0.553664, -0.210986, -0.020864, -0.193357, -0.076355, 0.084411, -0.158245, -0.095002, -0.112523, -0.096099, -0.138799, -0.042687, 0.304775, 0.104686, 0.293057, 0.292568, 0.106635, 0.106139, 0.072716, 0.049941, 0.084124, 0.056847, 0.105879, 0.099973, 0.102678, 0.102622, 0.103712, 0.079417, 0.058484]"
CCOC(=O)c1c(CN(C)C)oc2cc(Br)c(O)cc12,"[-0.372523, 0.124881, -0.300782, 0.609143, -0.525849, -0.275245, 0.26831, -0.126882, -0.120501, -0.22964, -0.232064, -0.163176, 0.176055, -0.215527, -0.024444, -0.099369, 0.269802, -0.471451, -0.230627, 0.025904, 0.116767, 0.113503, 0.118314, 0.067717, 0.059812, 0.102589, 0.10092, 0.099741, 0.078773, 0.09802, 0.097841, 0.09978, 0.079575, 0.155293, 0.378692, 0.146646]"
Cc1nc(SCc2cccc(F)c2)nc(O)c1C#N,"[-0.414074, 0.390395, -0.459356, 0.376264, -0.039629, -0.185442, 0.140164, -0.174085, -0.054589, -0.235882, 0.312632, -0.167038, -0.280755, -0.466496, 0.504587, -0.451024, -0.261443, 0.293385, -0.440435, 0.147723, 0.147822, 0.146095, 0.121899, 0.121879, 0.115671, 0.112233, 0.142264, 0.145874, 0.411359]"
CN=C1c2c(C)c3cc(OC)ccc3n2CCN1C,"[-0.169775, -0.366537, 0.281159, -0.02086, 0.015408, -0.345342, -0.020284, -0.257137, 0.243124, -0.225853, -0.130636, -0.240561, -0.158835, 0.095276, -0.104439, -0.036615, -0.043595, -0.184504, -0.21842, 0.079886, 0.094556, 0.098279, 0.118059, 0.111927, 0.120758, 0.129688, 0.107147, 0.092299, 0.09316, 0.118122, 0.118952, 0.073162, 0.088149, 0.090964, 0.064246, 0.105449, 0.101271, 0.082352]"
N#Cc1c(N)nc2c(c1-c1ccccc1)C(N)=Nc1ccccc1S2,"[-0.448917, 0.293287, -0.17124, 0.457817, -0.64055, -0.440876, 0.242254, -0.184861, 0.101643, 0.040672, -0.132349, -0.084892, -0.091862, -0.085029, -0.118667, 0.448527, -0.649476, -0.506419, 0.211694, -0.175131, -0.085571, -0.122416, -0.12034, -0.0301, -0.083158, 0.354895, 0.356109, 0.113223, 0.110504, 0.107892, 0.110871, 0.114762, 0.317586, 0.343148, 0.120585, 0.106065, 0.107224, 0.113093]"
CC1N=c2c(F)cccc2=C1Cc1nc(-c2cnccn2)no1,"[-0.357655, 0.133761, -0.409829, 0.131516, 0.232046, -0.142036, -0.21621, -0.067993, -0.139659, -0.022874, 0.047875, -0.253384, 0.430529, -0.477498, 0.270532, 0.130796, 0.04438, -0.276572, 0.055521, 0.058856, -0.284983, -0.238791, -0.090555, 0.129348, 0.121268, 0.116189, 0.097476, 0.14886, 0.115671, 0.111118, 0.140451, 0.141018, 0.108478, 0.106319, 0.106031]"
CC(C)n1c(N2CCNCC2)nc2c1NCCC2,"[-0.386895, 0.228098, -0.383784, -0.164419, 0.320131, -0.25714, -0.034773, -0.012552, -0.45138, 0.007368, -0.034019, -0.522522, 0.043223, 0.155507, -0.418626, 0.028982, -0.143727, -0.151248, 0.117528, 0.107751, 0.114894, 0.051475, 0.11962, 0.109513, 0.120829, 0.05131, 0.081607, 0.059152, 0.075318, 0.245375, 0.057575, 0.048557, 0.069252, 0.065901, 0.250341, 0.066125, 0.050327, 0.08102, 0.078891, 0.069474, 0.085942]"
o1nc(-c2c3c(n(C)c2)cccc3)nc1C[N+](C)(C)C,"[-0.090838, -0.257292, 0.32623, -0.149861, -0.002595, 0.101205, 0.033321, -0.22439, -0.040936, -0.179176, -0.094248, -0.112178, -0.121897, -0.46338, 0.371604, -0.159893, 0.272984, -0.277835, -0.271805, -0.272547, 0.120312, 0.120378, 0.132091, 0.12842, 0.118838, 0.109968, 0.109551, 0.102648, 0.157376, 0.154952, 0.153006, 0.153369, 0.154788, 0.153092, 0.155935, 0.14632, 0.151092, 0.141871, 0.149519]"
C=C1C(C)=C(C(=O)O)N2C(=O)/C(=C\c3ccccn3)[C@H]2S1(=O)=O,"[-0.239091, -0.080087, 0.064964, -0.365394, -0.013514, 0.650798, -0.525988, -0.526382, -0.18384, 0.48269, -0.441153, -0.079063, -0.079146, 0.242282, -0.16122, -0.032279, -0.141421, 0.100933, -0.371104, -0.075774, 1.035429, -0.560791, -0.575221, 0.160891, 0.16156, 0.132113, 0.129468, 0.128563, 0.429592, 0.140743, 0.123241, 0.117784, 0.122642, 0.091126, 0.13665]"
O=c1cc(N2CCCCC2)cnn1CC(O)C(F)(F)F,"[-0.579956, 0.4719, -0.39862, 0.197983, -0.104323, -0.021392, -0.146627, -0.125294, -0.144166, -0.030131, -0.077149, -0.205352, 0.034147, -0.087919, 0.029647, -0.524292, 0.705258, -0.254575, -0.246706, -0.237554, 0.142397, 0.066878, 0.078351, 0.078434, 0.088119, 0.070892, 0.071122, 0.084912, 0.077823, 0.066332, 0.085405, 0.111407, 0.108999, 0.11382, 0.097609, 0.402622]"
CCCNC1CCN(c2cccc(I)c2)C1=O,"[-0.326465, -0.093693, 0.013683, -0.43238, 0.054569, -0.196436, -0.018818, -0.155961, 0.211471, -0.20039, -0.0591, -0.151936, 0.087314, -0.109244, -0.219634, 0.462609, -0.519131, 0.098679, 0.097401, 0.093532, 0.068786, 0.063218, 0.031226, 0.067776, 0.241666, 0.067204, 0.089236, 0.095733, 0.072135, 0.083577, 0.115055, 0.112276, 0.119449, 0.136592]"
O=C(c1ccccc1)C(O)n1nnc2ccccc12,"[-0.419385, 0.344991, -0.034886, -0.080392, -0.094911, -0.063939, -0.0903, -0.098714, 0.212758, -0.533965, -0.014983, -0.093271, -0.255897, 0.110181, -0.130825, -0.106061, -0.078269, -0.16788, 0.077649, 0.11844, 0.113584, 0.110246, 0.112602, 0.096171, 0.096069, 0.392059, 0.129729, 0.112097, 0.112396, 0.124704]"
O=C(OCC)[C@H](C(=NNC(=O)[C@@H]1[C@@H](c2ccccc2)C1)C)C(C)C,"[-0.525209, 0.604345, -0.293786, 0.119337, -0.363454, -0.231888, 0.26479, -0.247022, -0.281018, 0.544738, -0.529725, -0.186613, -0.052352, 0.092603, -0.153354, -0.098595, -0.112278, -0.098749, -0.150978, -0.236721, -0.424591, 0.130953, -0.374171, -0.368702, 0.063096, 0.065156, 0.115542, 0.115824, 0.116235, 0.1024, 0.28138, 0.116681, 0.101568, 0.108034, 0.102716, 0.102838, 0.1035, 0.112414, 0.121589, 0.119314, 0.139194, 0.1439, 0.12934, 0.055422, 0.109551, 0.111146, 0.108357, 0.110044, 0.106377, 0.110823]"
Cn1cc(C(=O)Nc2nnc3ccccn23)c(C(C)(C)C)n1,"[-0.253379, 0.222519, -0.109028, -0.225216, 0.576982, -0.512726, -0.461431, 0.359506, -0.320944, -0.316393, 0.256311, -0.179606, -0.060072, -0.15902, 0.02344, -0.054323, 0.134575, 0.228675, -0.384537, -0.377335, -0.384434, -0.354108, 0.136847, 0.120568, 0.120287, 0.139857, 0.324764, 0.14523, 0.115494, 0.131355, 0.126967, 0.111772, 0.116309, 0.110635, 0.105635, 0.110535, 0.104318, 0.11029, 0.109249, 0.110428]"
Cc1sc(C)c(S(=O)(=O)NC(C)(C)C)c1Br,"[-0.358952, 0.050264, 0.047885, 0.128873, -0.372459, -0.243662, 1.196754, -0.567075, -0.604622, -0.589597, 0.420616, -0.41425, -0.410111, -0.426449, 0.009428, -0.06839, 0.131583, 0.13875, 0.129566, 0.143005, 0.133476, 0.1409, 0.312509, 0.117361, 0.122653, 0.116069, 0.115346, 0.127993, 0.119288, 0.122398, 0.116358, 0.114493]"
CC1CCOC2(O1)C(=O)N(CN1CCCCC1)c1ccccc12,"[-0.396275, 0.260826, -0.249729, 0.088371, -0.331943, 0.323813, -0.333687, 0.4122, -0.471899, -0.208937, 0.074816, -0.208819, -0.027016, -0.141954, -0.120918, -0.141752, -0.029517, 0.157894, -0.190977, -0.074714, -0.137728, -0.077626, -0.110153, 0.115002, 0.116945, 0.120983, 0.034483, 0.094313, 0.104823, 0.076706, 0.051531, 0.061706, 0.08319, 0.062097, 0.037115, 0.077039, 0.072052, 0.063047, 0.067563, 0.071673, 0.075233, 0.068406, 0.039592, 0.116664, 0.106301, 0.104755, 0.114505]"
COc1cc(OC)c2c(c1)C(C1CCCC1)CNC2=O,"[-0.128378, -0.205897, 0.305759, -0.370646, 0.29578, -0.245813, -0.123384, -0.238825, 0.109782, -0.295225, -0.072776, 0.010814, -0.155066, -0.116437, -0.115211, -0.161768, 0.001519, -0.421855, 0.551687, -0.589291, 0.098578, 0.099836, 0.110457, 0.142257, 0.103483, 0.094677, 0.078687, 0.123311, 0.074769, 0.056646, 0.072759, 0.071417, 0.061469, 0.063084, 0.062413, 0.063049, 0.073482, 0.072773, 0.076667, 0.061561, 0.303857]"
O=C(/C(n1ncnc1)=C/c1ccncc1)C(C)(C)C,"[-0.419742, 0.380341, 0.030039, 0.112662, -0.296279, 0.144273, -0.412063, 0.096926, -0.167219, 0.157668, -0.193357, 0.099281, -0.354282, 0.097414, -0.178524, 0.171156, -0.37627, -0.387023, -0.379281, 0.125771, 0.14305, 0.138738, 0.125221, 0.084665, 0.08963, 0.116632, 0.12804, 0.110985, 0.120676, 0.116482, 0.104356, 0.12497, 0.116261, 0.112426, 0.116377]"
COc1nccc(N(C)C)c1NCc1ccc(C)o1,"[-0.128195, -0.203344, 0.31977, -0.431123, 0.072769, -0.261334, 0.117844, -0.130452, -0.220887, -0.221206, 0.008137, -0.357821, -0.049501, 0.183543, -0.24922, -0.293609, 0.278072, -0.404539, -0.208771, 0.103953, 0.096215, 0.095479, 0.080792, 0.123105, 0.099211, 0.10774, 0.082546, 0.100148, 0.08404, 0.107039, 0.236505, 0.077208, 0.089845, 0.14968, 0.149408, 0.133886, 0.126382, 0.136682]"
O=C(O)c1c(Cl)cnc(Br)c1Cl,"[-0.482993, 0.639341, -0.518704, -0.13553, 0.095355, -0.057898, 0.052999, -0.279371, 0.185461, -0.080406, 0.059137, -0.031244, 0.432013, 0.12184]"
Cc1cccc(C)c1OC1CN(C(=O)Nc2cnns2)C1,"[-0.359995, 0.071683, -0.162226, -0.107973, -0.16377, 0.059682, -0.36027, 0.112781, -0.279965, 0.181157, -0.083758, -0.236013, 0.622205, -0.542443, -0.40111, 0.172327, -0.170263, -0.107336, -0.226898, 0.122518, -0.097748, 0.119541, 0.121438, 0.117543, 0.107629, 0.103696, 0.109966, 0.123897, 0.117097, 0.11596, 0.062734, 0.100191, 0.093976, 0.32666, 0.142942, 0.090788, 0.103357]"
[O-][N+](=O)C1=Cc2c(O)ccc(O)c2C2c3c(cccc3)N(C)C12,"[-0.396797, 0.579074, -0.402776, -0.005945, -0.099555, -0.046979, 0.274591, -0.486831, -0.233563, -0.197599, 0.236521, -0.481137, -0.037085, -0.038871, -0.012723, 0.137636, -0.194416, -0.090123, -0.136092, -0.131448, -0.169755, -0.229761, 0.057283, 0.135509, 0.403911, 0.131083, 0.132792, 0.396129, 0.092559, 0.118229, 0.102614, 0.101204, 0.104176, 0.110361, 0.109989, 0.089808, 0.077988]"
COCC(=O)Nc1nc2ccccc2n1CCN1CCCCC1,"[-0.133412, -0.23688, -0.082905, 0.592185, -0.519142, -0.456878, 0.433851, -0.52051, 0.150911, -0.173716, -0.120315, -0.115466, -0.173098, 0.083319, -0.141899, -0.036254, -0.064389, -0.21345, -0.0264, -0.150489, -0.115468, -0.142715, -0.024443, 0.082901, 0.103088, 0.082879, 0.096951, 0.096061, 0.318692, 0.123129, 0.103137, 0.103969, 0.114519, 0.10024, 0.079535, 0.064221, 0.081134, 0.051241, 0.063888, 0.069191, 0.076937, 0.062021, 0.064759, 0.072869, 0.077119, 0.052601, 0.046482]"
Cn1c(C(=O)O)c(Cl)c2cc(Br)ccc12,"[-0.22432, 0.035496, -0.095347, 0.633598, -0.553662, -0.533254, 0.029038, -0.057349, -0.041687, -0.153195, 0.099255, -0.142026, -0.126466, -0.160446, 0.122249, 0.120695, 0.120792, 0.121855, 0.42439, 0.128431, 0.125126, 0.126829]"
CSc1cccc2c1C(C)(C)CNC2C(=O)O,"[-0.351422, -0.079558, 0.023629, -0.137431, -0.092675, -0.139535, 0.03058, -0.010618, 0.18353, -0.394122, -0.379867, -0.033656, -0.427121, -0.001141, 0.645853, -0.568111, -0.530794, 0.128897, 0.146353, 0.131668, 0.104962, 0.106534, 0.109474, 0.107664, 0.109357, 0.099842, 0.101409, 0.106528, 0.113206, 0.079987, 0.048929, 0.27098, 0.070233, 0.426435]"
CC(C)Cn1cncc1CSc1nnc(CC2CCNCC2)n1C,"[-0.363206, 0.102306, -0.365473, -0.073166, -0.021563, 0.080546, -0.416871, -0.090056, 0.077902, -0.177065, -0.076274, 0.17473, -0.312348, -0.323158, 0.259214, -0.246319, 0.058378, -0.19526, 0.024315, -0.447214, 0.010605, -0.190817, -0.047075, -0.204113, 0.1074, 0.110274, 0.105951, 0.056046, 0.111891, 0.105722, 0.100794, 0.080197, 0.097668, 0.118482, 0.12564, 0.118679, 0.135905, 0.09992, 0.113544, 0.043044, 0.075366, 0.072579, 0.058009, 0.06205, 0.233081, 0.062856, 0.053378, 0.07284, 0.075743, 0.117685, 0.127685, 0.119557]"
CCNC(C)(C)c1nc2cccc(Cl)c2n1C,"[-0.349015, 0.063146, -0.467874, 0.275452, -0.420743, -0.407289, 0.250812, -0.455022, 0.153879, -0.166041, -0.096158, -0.184771, 0.080639, -0.122162, 0.013357, -0.031253, -0.219303, 0.107227, 0.106622, 0.10026, 0.05751, 0.030813, 0.241795, 0.116469, 0.121883, 0.127154, 0.117853, 0.125571, 0.125716, 0.123191, 0.110573, 0.125181, 0.118669, 0.11388, 0.111975]"
CC(=O)NC1CC(C)S(=O)(=O)c2sccc21,"[-0.474955, 0.634162, -0.610616, -0.451695, 0.135582, -0.221495, -0.065168, -0.344548, 1.078277, -0.587216, -0.600732, -0.250295, 0.17873, -0.167502, -0.156303, 0.044834, 0.144234, 0.156109, 0.149306, 0.306862, 0.073868, 0.109814, 0.109158, 0.112553, 0.133885, 0.124435, 0.126641, 0.171878, 0.140198]"
COc1ccccc1C(NC(=O)NC(CO)c1ccco1)C(C)(C)C,"[-0.130308, -0.193181, 0.215782, -0.240492, -0.076372, -0.144402, -0.116699, -0.050839, 0.088318, -0.489056, 0.67801, -0.607158, -0.493381, 0.061422, 0.074464, -0.550579, 0.156811, -0.245757, -0.201544, 0.010711, -0.161803, 0.220204, -0.385651, -0.383905, -0.383105, 0.109125, 0.095248, 0.097123, 0.114093, 0.104525, 0.10295, 0.102886, 0.073684, 0.283389, 0.296208, 0.091796, 0.074644, 0.04976, 0.374053, 0.155164, 0.141648, 0.119021, 0.116495, 0.100859, 0.103847, 0.110083, 0.103865, 0.106215, 0.100678, 0.11303, 0.108121]"
Cc1nc2scc(-c3ccc4c(c3)OCO4)n2c1CN,"[-0.370572, 0.177185, -0.49585, 0.210414, 0.059187, -0.289722, 0.137438, 0.042709, -0.142155, -0.18824, 0.160757, 0.165781, -0.237157, -0.247858, 0.220267, -0.249775, -0.065343, -0.028278, 0.033293, -0.684549, 0.120833, 0.122478, 0.126233, 0.174732, 0.11672, 0.140263, 0.148746, 0.078204, 0.07899, 0.077335, 0.065101, 0.282577, 0.260254]"
CC(C)(C)OC(=O)N1Cc2ncnn2CC(CO)C1,"[-0.439034, 0.452137, -0.425178, -0.438602, -0.353189, 0.664436, -0.56637, -0.238576, -0.087255, 0.246989, -0.474467, 0.147599, -0.353384, 0.09728, -0.077947, -0.064277, 0.092699, -0.539252, -0.057877, 0.121616, 0.129229, 0.130064, 0.124701, 0.123343, 0.121714, 0.127818, 0.129539, 0.124247, 0.113861, 0.122384, 0.118266, 0.10625, 0.080511, 0.070216, 0.072854, 0.053888, 0.374429, 0.089076, 0.08026]"
Cc1ccc(F)c(C(O)c2ccncc2)c1Cl,"[-0.370313, 0.084975, -0.112044, -0.229295, 0.256463, -0.152492, -0.131454, 0.197412, -0.544981, 0.067676, -0.193924, 0.099699, -0.359748, 0.095045, -0.191124, 0.073775, -0.067299, 0.125152, 0.118845, 0.118833, 0.119661, 0.139667, 0.063044, 0.38029, 0.123487, 0.083654, 0.087958, 0.11704]"
CC1CCCC(C)N1C(=O)CSc1nnc(CO)n1C1CC1,"[-0.390958, 0.185768, -0.184094, -0.110308, -0.179187, 0.178363, -0.396818, -0.2403, 0.526906, -0.554806, -0.275528, -0.022615, 0.187987, -0.306075, -0.315412, 0.197619, 0.041247, -0.538955, -0.091649, 0.09921, -0.243933, -0.246403, 0.116782, 0.110532, 0.114877, 0.053542, 0.088534, 0.072336, 0.068236, 0.070382, 0.074563, 0.088279, 0.048442, 0.118517, 0.116278, 0.119924, 0.140886, 0.128117, 0.089523, 0.080837, 0.384413, 0.084414, 0.123603, 0.130416, 0.127613, 0.128893]"
ClC1=NC(CCCC)=CC1C1=NOC(C(=O)OCC)C1,"[-0.07722, 0.297334, -0.414782, 0.243983, -0.191586, -0.113393, -0.075798, -0.330498, -0.277253, -0.091556, 0.205449, -0.225137, -0.143659, 0.066988, 0.557028, -0.515432, -0.285393, 0.127981, -0.366327, -0.251139, 0.098489, 0.092968, 0.067719, 0.074594, 0.065347, 0.063169, 0.099765, 0.098069, 0.09635, 0.140732, 0.133628, 0.101739, 0.065524, 0.066862, 0.115147, 0.115963, 0.119993, 0.122861, 0.12149]"
CCc1cc2cc(CC(N)C(=O)O)ccc2[nH]c1=O,"[-0.321087, -0.095837, -0.035626, -0.134936, 0.005405, -0.178432, 0.086366, -0.234413, 0.079754, -0.698294, 0.650797, -0.554027, -0.546622, -0.122637, -0.204036, 0.205021, -0.387949, 0.506247, -0.587696, 0.098259, 0.106523, 0.102954, 0.084067, 0.077097, 0.127283, 0.115179, 0.097323, 0.097325, 0.080264, 0.296248, 0.29519, 0.420873, 0.112119, 0.125621, 0.331677]"
CCC[C@@H](N)[C@H]1COC(c2ccccc2)(c2ccccc2)O1,"[-0.325432, -0.064014, -0.178393, 0.150308, -0.71258, 0.109798, 0.013107, -0.322621, 0.382358, -0.015046, -0.115915, -0.091282, -0.105453, -0.097351, -0.123165, -0.015817, -0.124197, -0.098785, -0.107381, -0.094172, -0.124418, -0.345555, 0.094334, 0.095533, 0.095182, 0.056429, 0.06111, 0.075608, 0.073621, 0.052593, 0.282835, 0.281516, 0.045112, 0.065255, 0.079194, 0.106505, 0.101153, 0.101054, 0.10395, 0.110918, 0.108018, 0.102908, 0.100382, 0.103003, 0.109793]"
CC(NS(=O)(=O)NC(C)c1ccccc1)c1ccccc1,"[-0.387851, 0.194924, -0.580799, 1.292865, -0.610861, -0.587338, -0.559654, 0.189515, -0.38338, 0.036498, -0.139014, -0.089131, -0.1129, -0.087197, -0.144546, 0.049625, -0.13942, -0.094475, -0.105865, -0.091315, -0.145583, 0.116185, 0.109513, 0.11552, 0.05013, 0.316487, 0.311148, 0.066686, 0.116043, 0.117754, 0.125701, 0.101655, 0.101566, 0.104594, 0.100726, 0.107338, 0.107005, 0.106613, 0.105396, 0.106082, 0.109757]"
Fc1ccc(-n2nnc(C(=O)OCC)c2[C@H](O)[C@@H](O)[C@@H](O)C)cc1,"[-0.161187, 0.308154, -0.218167, -0.100688, 0.105966, 0.079659, -0.123216, -0.207219, -0.083701, 0.573419, -0.528156, -0.269386, 0.118356, -0.365149, 0.074097, 0.146038, -0.530488, 0.111857, -0.545179, 0.233442, -0.577186, -0.420393, -0.119609, -0.217333, 0.147222, 0.140617, 0.06888, 0.068529, 0.1172, 0.11765, 0.117791, 0.074974, 0.383256, 0.045564, 0.380405, 0.028268, 0.381701, 0.119639, 0.114571, 0.130124, 0.130833, 0.148844]"
CCc1sc(C(C)NS(=O)(=O)C(C#N)CC)cc1C,"[-0.323808, -0.095873, -0.030741, -0.005372, -0.042323, 0.200574, -0.376504, -0.56861, 1.151684, -0.545184, -0.5648, -0.180094, 0.31454, -0.421776, -0.086208, -0.325453, -0.235198, 0.083484, -0.354164, 0.103861, 0.10309, 0.101481, 0.086481, 0.085191, 0.075431, 0.124107, 0.113997, 0.11941, 0.322535, 0.158192, 0.090812, 0.099372, 0.110921, 0.11973, 0.110373, 0.129053, 0.117715, 0.119586, 0.114489]"
Cn1cc(C2(N)CCC2)c2cccc(Br)c12,"[-0.222358, 0.026458, -0.100572, -0.116725, 0.311227, -0.738868, -0.209801, -0.132656, -0.231408, -0.011319, -0.129749, -0.110162, -0.163468, 0.033077, -0.124632, 0.057935, 0.108217, 0.105851, 0.125162, 0.11704, 0.295858, 0.287138, 0.088615, 0.091045, 0.071447, 0.074583, 0.08591, 0.083697, 0.103695, 0.10582, 0.118942]"
O1NC(O)(C2(O)CCCCC2)CC1c1ccccc1,"[-0.226752, -0.336127, 0.376489, -0.594301, 0.242499, -0.58938, -0.217827, -0.109142, -0.123391, -0.111216, -0.222141, -0.280346, 0.160654, 0.038753, -0.147669, -0.095985, -0.111864, -0.089054, -0.128549, 0.261894, 0.383419, 0.385195, 0.090175, 0.073351, 0.071158, 0.058233, 0.06391, 0.062589, 0.073482, 0.058185, 0.091303, 0.086392, 0.101974, 0.126394, 0.066818, 0.107738, 0.099683, 0.100245, 0.101501, 0.101712]"
COC(=O)C1=C2c3ccc(OC)cc3CCC2(C)C(=O)C1,"[-0.125907, -0.240009, 0.570136, -0.540355, -0.132989, 0.050343, -0.031348, -0.067705, -0.264352, 0.276741, -0.213165, -0.131889, -0.290094, 0.101281, -0.160269, -0.153592, 0.037109, -0.366066, 0.479728, -0.467786, -0.286593, 0.101675, 0.106563, 0.102946, 0.106471, 0.121165, 0.096877, 0.096484, 0.109762, 0.135198, 0.086999, 0.094664, 0.085597, 0.086644, 0.118543, 0.12314, 0.116774, 0.133326, 0.133953]"
CCN(CC)C(=O)C1CC(c2cccs2)NS(=O)(=O)N1C,"[-0.358823, 0.01081, -0.157532, 0.024626, -0.359391, 0.459353, -0.57708, 0.015792, -0.250132, 0.167161, -0.028796, -0.162626, -0.115543, -0.189925, 0.058622, -0.565764, 1.232801, -0.592436, -0.57794, -0.304668, -0.21783, 0.120558, 0.116087, 0.106506, 0.074584, 0.091552, 0.07811, 0.07843, 0.109137, 0.117468, 0.11239, 0.059342, 0.114462, 0.113224, 0.077383, 0.141428, 0.13285, 0.160752, 0.334487, 0.122299, 0.1297, 0.098571]"
Cc1[nH]cnc1C1NC(=O)c2sc3ccccc3c2N1,"[-0.386213, 0.165629, -0.306399, 0.142518, -0.432847, -0.007629, 0.286742, -0.483507, 0.566756, -0.592512, -0.265643, 0.017393, 0.027054, -0.133705, -0.083234, -0.11094, -0.112112, -0.027628, 0.206657, -0.385598, 0.12769, 0.138116, 0.132152, 0.336063, 0.109014, 0.024103, 0.301265, 0.122798, 0.109193, 0.107614, 0.116922, 0.290286]"
O1[C@@H](n2c3ncnc(N)c3nc2)[C@H](O)[C@H](O)[C@H]1COC1CC1,"[-0.346043, 0.254359, -0.137289, 0.269707, -0.456775, 0.26843, -0.509248, 0.437385, -0.632643, -0.060565, -0.398986, 0.144671, 0.103191, -0.548744, 0.136807, -0.55848, 0.107176, -0.004008, -0.28457, 0.157886, -0.284886, -0.264572, 0.071726, 0.078045, 0.345728, 0.348975, 0.122681, 0.055655, 0.384497, 0.071513, 0.383663, 0.079913, 0.060715, 0.058843, 0.062234, 0.11662, 0.124557, 0.127286, 0.114548]"
Cc1nscc1C(=O)NC(C#N)c1cnn(-c2ccccc2)c1,"[-0.403208, 0.325302, -0.411076, 0.21426, -0.179928, -0.153847, 0.564878, -0.533681, -0.442822, 0.13636, 0.274707, -0.430265, -0.074198, -0.039322, -0.288615, 0.15335, 0.148747, -0.182065, -0.074206, -0.109344, -0.071745, -0.168126, -0.123026, 0.138625, 0.142473, 0.142174, 0.168955, 0.306394, 0.12484, 0.134982, 0.123106, 0.108814, 0.10629, 0.110406, 0.120313, 0.140497]"
CC1CCCCC1n1cc(C(N)=O)c(=O)c2c(N)cccc12,"[-0.357961, 0.029765, -0.161445, -0.122455, -0.122427, -0.18158, 0.085915, -0.049377, 0.06214, -0.275485, 0.617636, -0.702567, -0.623875, 0.403903, -0.515174, -0.231845, 0.327311, -0.641845, -0.267244, -0.037557, -0.253758, 0.188414, 0.10546, 0.1048, 0.112204, 0.055532, 0.077195, 0.071234, 0.069018, 0.070789, 0.076222, 0.070258, 0.092454, 0.082477, 0.060778, 0.112641, 0.350821, 0.328562, 0.32277, 0.331147, 0.122554, 0.106834, 0.105764]"
CCn1c(=NC(=O)C2CC2)sc2cc3c(cc12)OCCO3,"[-0.35082, 0.03909, -0.083317, 0.31961, -0.563301, 0.588452, -0.543982, -0.141612, -0.214061, -0.208777, -0.006786, -0.035098, -0.216052, 0.133556, 0.152916, -0.28061, 0.124631, -0.235085, 0.017044, 0.014185, -0.239889, 0.117473, 0.119961, 0.108698, 0.085444, 0.080266, 0.105325, 0.118162, 0.115812, 0.115322, 0.118234, 0.151908, 0.145431, 0.095776, 0.076886, 0.077958, 0.097248]"
BrC1=CC2(C3C(C1=O)O3)ON=C(C(=O)OCC)C2,"[-0.084364, -0.007811, -0.139813, 0.255039, 0.022831, -0.001433, 0.420607, -0.413905, -0.256626, -0.149082, -0.15026, 0.071198, 0.555443, -0.505428, -0.277717, 0.122549, -0.36345, -0.262089, 0.153059, 0.11129, 0.116754, 0.070302, 0.071282, 0.118966, 0.116721, 0.118172, 0.145502, 0.142261]"
COCC(C)OC(=O)Cn1c(=O)oc2cccc(N)c12,"[-0.133078, -0.254841, 0.002919, 0.230979, -0.403154, -0.317097, 0.598024, -0.502989, -0.162583, -0.151276, 0.64491, -0.550846, -0.262775, 0.197917, -0.234012, -0.072851, -0.244944, 0.242974, -0.654992, -0.056581, 0.102725, 0.080942, 0.078749, 0.063153, 0.060575, 0.067098, 0.122765, 0.131173, 0.12453, 0.12492, 0.147129, 0.138619, 0.109847, 0.123312, 0.321486, 0.287274]"
C[C@H]1C[C@]23CCN(C4CC4)[C@H](Cc4ccc(O)cc42)[C@H]3O1,"[-0.399061, 0.259694, -0.255015, 0.062409, -0.190733, -0.02076, -0.23214, 0.08142, -0.256109, -0.258279, 0.064982, -0.22516, 0.026801, -0.119121, -0.267465, 0.320008, -0.50429, -0.269777, 0.028433, 0.111475, -0.344778, 0.115412, 0.115481, 0.113385, 0.023307, 0.088995, 0.099484, 0.081343, 0.090104, 0.042991, 0.072725, 0.047972, 0.119108, 0.108673, 0.111637, 0.120489, 0.061619, 0.088386, 0.090987, 0.108979, 0.121732, 0.394075, 0.131406, 0.039174]"
CCOP(=O)(O)CCOCn1cnc2c(N)ncnc12,"[-0.375602, 0.159642, -0.46795, 1.313717, -0.800352, -0.684143, -0.489574, 0.126307, -0.304791, 0.143716, -0.105313, 0.131526, -0.415359, -0.053344, 0.438942, -0.633272, -0.529294, 0.270992, -0.497372, 0.273372, 0.118228, 0.129407, 0.110692, 0.069809, 0.070103, 0.455585, 0.157884, 0.168862, 0.086478, 0.052363, 0.09281, 0.074326, 0.10832, 0.363649, 0.357089, 0.082547]"
CNc1nnc(-c2nnc3sc4c(n23)CCC(C)C4)s1,"[-0.171364, -0.294948, 0.280256, -0.346108, -0.152617, 0.044466, 0.192736, -0.273481, -0.289516, 0.18494, 0.039691, -0.052499, 0.132082, -0.072349, -0.178064, -0.153385, 0.085867, -0.364937, -0.175971, -0.000768, 0.098742, 0.121351, 0.105159, 0.310123, 0.095983, 0.102622, 0.079301, 0.086423, 0.054111, 0.104983, 0.105359, 0.105886, 0.095819, 0.100108]"
S=C(n1nc(C#Cc2ccccc2)nc1N)NC,"[-0.522736, 0.36521, -0.026627, -0.388602, 0.404971, -0.170255, -0.053202, 0.117862, -0.123521, -0.094623, -0.086743, -0.092521, -0.120191, -0.575492, 0.536338, -0.643793, -0.253039, -0.162315, 0.117257, 0.111676, 0.107986, 0.109159, 0.116263, 0.335252, 0.362939, 0.298724, 0.10559, 0.107495, 0.116941]"
O[C@@H]1C(CCO)=C[C@@H](n2c3c(nc2)c(N)ncc3)[C@@H]1O,"[-0.542815, 0.143477, 0.048068, -0.192933, 0.124825, -0.567299, -0.238359, 0.081677, -0.0739, 0.126988, -0.013147, -0.423483, 0.117854, 0.403788, -0.652351, -0.485544, 0.103837, -0.294941, 0.143136, -0.55499, 0.369394, 0.0626, 0.104109, 0.099924, 0.042414, 0.0431, 0.381522, 0.127303, 0.08928, 0.115657, 0.340486, 0.337336, 0.082005, 0.123512, 0.047262, 0.38021]"
S=C(NN1C(=O)[C@H]2[C@@]3(C(C)C)C=C[C@@](C)([C@@H]2C1=O)CC3)NCC=C,"[-0.498143, 0.394833, -0.287686, -0.178997, 0.501714, -0.450831, -0.166944, 0.113353, 0.076976, -0.36849, -0.362593, -0.148768, -0.162156, 0.202024, -0.384725, -0.179193, 0.505674, -0.469735, -0.179237, -0.180715, -0.345482, 0.02946, -0.064243, -0.320046, 0.294824, 0.105094, 0.052188, 0.101305, 0.108851, 0.108062, 0.101316, 0.107054, 0.104374, 0.10677, 0.114223, 0.109632, 0.115798, 0.117191, 0.095801, 0.08944, 0.081901, 0.080953, 0.080449, 0.3096, 0.07924, 0.080908, 0.101879, 0.134942, 0.142154]"
CC1(C)CN(CO)c2nnc(-c3ccccc3)n2C1,"[-0.386699, 0.192361, -0.387793, -0.075196, -0.225108, 0.217477, -0.567941, 0.340372, -0.389189, -0.313587, 0.200724, 0.02617, -0.130396, -0.092417, -0.096122, -0.091933, -0.121329, -0.125092, -0.06686, 0.111086, 0.118814, 0.119792, 0.117897, 0.112542, 0.11577, 0.090729, 0.069663, 0.061396, 0.064153, 0.390265, 0.110576, 0.107337, 0.10574, 0.108368, 0.116328, 0.086737, 0.085367]"
COc1cccc2c1OC1(C)CC2NC(=O)N1c1ccc(F)cc1,"[-0.133251, -0.186909, 0.16007, -0.231776, -0.099115, -0.161115, -0.07747, 0.125056, -0.289601, 0.448478, -0.440369, -0.302012, 0.166943, -0.497491, 0.64589, -0.62075, -0.342636, 0.18439, -0.121415, -0.226814, 0.298708, -0.171899, -0.220583, -0.132043, 0.097641, 0.110378, 0.09811, 0.11734, 0.104579, 0.108164, 0.138291, 0.134658, 0.136289, 0.123491, 0.128502, 0.075038, 0.323756, 0.130663, 0.14195, 0.136842, 0.12002]"
COc1cc(CC#N)cc(C(N)C(F)(F)F)c1O,"[-0.12437, -0.215056, 0.143404, -0.267768, 0.109523, -0.197004, 0.340886, -0.482319, -0.213504, -0.05698, 0.00897, -0.689387, 0.732092, -0.261514, -0.235902, -0.25646, 0.172928, -0.457237, 0.111536, 0.102815, 0.10005, 0.127183, 0.142667, 0.138988, 0.116621, 0.107371, 0.301034, 0.302786, 0.398649]"
O=C(O)C(Cc1nnc(-c2cccs2)o1)c1ccccc1,"[-0.561672, 0.670557, -0.531533, -0.136676, -0.236583, 0.385104, -0.311841, -0.299766, 0.334316, -0.087769, -0.115455, -0.113045, -0.169341, 0.121123, -0.209596, 0.084355, -0.149731, -0.085886, -0.104945, -0.08622, -0.13844, 0.425585, 0.108404, 0.13324, 0.126786, 0.129031, 0.130422, 0.158606, 0.108387, 0.104013, 0.105106, 0.10471, 0.108752]"
NC(=O)C1CN(Cc2c[nH]cn2)CCN(C2CCOCC2)C1,"[-0.715096, 0.620414, -0.594941, -0.144877, -0.046739, -0.184548, -0.072974, 0.144962, -0.121249, -0.238419, 0.135328, -0.472797, -0.049593, -0.051883, -0.239581, 0.123958, -0.229304, 0.078228, -0.322198, 0.082426, -0.232148, -0.035992, 0.343976, 0.354371, 0.07727, 0.047252, 0.070367, 0.081966, 0.067881, 0.125017, 0.312517, 0.106465, 0.07758, 0.065115, 0.063385, 0.041197, 0.045954, 0.091031, 0.088874, 0.057744, 0.040212, 0.058002, 0.03369, 0.087619, 0.095322, 0.057176, 0.077037]"
Cc1ncc(C(O)C(N)Cc2ccccn2)s1,"[-0.392019, 0.254685, -0.391584, -0.029051, -0.043416, 0.174115, -0.547203, 0.147933, -0.697278, -0.258902, 0.279146, -0.194711, -0.035655, -0.16565, 0.099279, -0.395465, 0.00839, 0.144403, 0.136936, 0.136446, 0.117367, 0.057116, 0.380124, 0.026156, 0.282047, 0.280325, 0.09794, 0.098934, 0.121364, 0.110315, 0.115836, 0.082075]"
CC(C)n1nc(C2CCOCC2)nc1C1CC(N)CN1C,"[-0.389574, 0.202931, -0.388298, 0.057285, -0.362894, 0.293102, -0.027507, -0.196955, 0.065059, -0.304575, 0.063242, -0.196924, -0.493441, 0.226639, 0.048163, -0.24949, 0.217071, -0.732937, -0.093779, -0.172629, -0.231278, 0.108648, 0.120771, 0.118367, 0.053013, 0.114758, 0.115536, 0.122976, 0.074748, 0.087291, 0.089039, 0.065842, 0.041596, 0.066129, 0.042037, 0.087711, 0.090497, 0.075274, 0.09652, 0.084346, 0.037568, 0.281055, 0.267721, 0.069795, 0.08213, 0.080051, 0.092666, 0.100704]"
S(=O)(=O)(OCC1=CC(=O)c2c(cccc2)C1=O)c1ccc(C)cc1,"[1.195624, -0.572005, -0.571824, -0.369823, 0.053606, 0.021656, -0.203325, 0.435115, -0.443442, -0.052745, -0.052846, -0.084703, -0.073991, -0.068697, -0.084366, 0.390842, -0.428169, -0.130582, -0.06509, -0.153499, 0.193611, -0.385296, -0.152985, -0.064372, 0.093787, 0.0931, 0.1417, 0.117834, 0.115569, 0.111293, 0.117482, 0.125107, 0.122833, 0.130983, 0.125355, 0.125464, 0.122378, 0.12442]"
CCC1(CC)CC1C(=O)N1CCCCC1CCn1ccnc1,"[-0.32314, -0.126481, 0.14572, -0.115753, -0.327462, -0.28121, -0.209641, 0.498812, -0.575712, -0.206385, -0.01158, -0.146867, -0.117638, -0.182785, 0.137214, -0.215792, -0.030072, 0.028803, -0.137822, -0.052691, -0.424014, 0.071285, 0.097204, 0.098419, 0.099979, 0.074049, 0.077718, 0.069588, 0.075275, 0.097277, 0.10016, 0.096295, 0.117991, 0.114113, 0.112683, 0.080025, 0.058585, 0.076573, 0.083565, 0.072506, 0.066648, 0.082082, 0.086192, 0.052633, 0.086092, 0.093798, 0.093926, 0.082104, 0.132117, 0.115156, 0.110458]"
O=C1CN(c2ccccc2)C(=O)C1C(=O)NCc1ccco1,"[-0.438107, 0.510789, -0.161867, -0.161392, 0.200814, -0.203568, -0.079814, -0.119609, -0.07709, -0.188058, 0.516998, -0.505898, -0.369406, 0.573547, -0.553958, -0.40434, -0.033934, 0.17821, -0.249086, -0.201342, 0.024891, -0.162873, 0.129354, 0.125888, 0.112376, 0.10754, 0.104871, 0.108698, 0.129408, 0.166202, 0.301231, 0.107838, 0.095613, 0.157686, 0.143669, 0.114722]"
CCOC(=O)C1=C(COC)N=C2NC=NN2C1c1ccccc1C,"[-0.362532, 0.124102, -0.277618, 0.594202, -0.55536, -0.287531, 0.226662, 0.001941, -0.246194, -0.127914, -0.591135, 0.44275, -0.335576, 0.149221, -0.297644, -0.004404, 0.092374, -0.023519, -0.115974, -0.109374, -0.092327, -0.162918, 0.131124, -0.37796, 0.111863, 0.113992, 0.114593, 0.064368, 0.060613, 0.077447, 0.065898, 0.079566, 0.098071, 0.07692, 0.354324, 0.138523, 0.078899, 0.10112, 0.101893, 0.10159, 0.104494, 0.118754, 0.118279, 0.124395]"
Cc1cc(C(F)(F)F)nn1C(=O)c1cccnc1Cl,"[-0.394723, 0.220232, -0.276356, -0.016615, 0.766488, -0.248955, -0.242051, -0.247178, -0.265066, -0.019917, 0.51498, -0.416111, -0.153048, -0.021032, -0.14097, 0.13512, -0.354936, 0.276165, -0.079388, 0.134338, 0.135548, 0.14979, 0.165751, 0.138666, 0.132381, 0.106888]"
C1CCCC(N2CN=C(NC3NC4CCCCC4S3)NC2)CC1,"[-0.114552, -0.119659, -0.114391, -0.178629, 0.130968, -0.304108, 0.136276, -0.558213, 0.520742, -0.487419, 0.29486, -0.484579, 0.160909, -0.177842, -0.12025, -0.120941, -0.153964, -0.012222, -0.265634, -0.49567, 0.126275, -0.175849, -0.115373, 0.062105, 0.059724, 0.059587, 0.060502, 0.061662, 0.063221, 0.074385, 0.067787, 0.017835, 0.060854, 0.034413, 0.270019, 0.075808, 0.270408, 0.056269, 0.082244, 0.074282, 0.064831, 0.067642, 0.064494, 0.070129, 0.074778, 0.082299, 0.065925, 0.289469, 0.073515, 0.041815, 0.079499, 0.072693, 0.06442, 0.066652]"
COc1cc(Cl)c(OC)c2sc(CCCN)nc12,"[-0.126967, -0.185793, 0.21442, -0.282087, 0.070313, -0.097928, 0.1283, -0.234084, -0.126817, -0.094657, -0.009264, 0.225342, -0.189939, -0.136601, 0.069591, -0.690031, -0.356409, 0.068726, 0.096544, 0.101221, 0.100523, 0.150349, 0.089351, 0.109392, 0.086963, 0.102412, 0.114122, 0.08047, 0.083419, 0.055445, 0.028008, 0.279168, 0.2765]"
Cn1c(C(=O)N2CCCS2(=O)=O)ccc1-c1ccccc1,"[-0.23024, 0.054496, -0.046465, 0.499219, -0.536354, -0.332343, -0.011641, -0.125334, -0.304535, 1.209986, -0.580403, -0.577462, -0.19462, -0.251727, 0.088878, 0.041186, -0.132577, -0.091135, -0.099525, -0.094732, -0.130812, 0.117128, 0.116418, 0.123714, 0.073125, 0.092211, 0.109677, 0.097637, 0.161723, 0.154918, 0.129447, 0.137008, 0.110482, 0.104446, 0.104988, 0.106408, 0.106809]"
O=C1Nc2c(cc(Cl)c(Cl)c2Cl)C1=O,"[-0.442209, 0.473162, -0.417936, 0.182423, -0.121865, -0.089667, 0.071216, -0.088009, 0.065718, -0.040326, -0.001944, -0.053319, 0.339636, -0.369445, 0.345425, 0.147142]"
Clc1ccc(OC(=O)N2CC(C=NOC)=CCC2)cc1,"[-0.150154, 0.138119, -0.144733, -0.188033, 0.268711, -0.312223, 0.648443, -0.581929, -0.184986, -0.039527, 0.006264, 0.007843, -0.17476, -0.129918, -0.155463, -0.117069, -0.145002, -0.017747, -0.182089, -0.143461, 0.130705, 0.139347, 0.081967, 0.100218, 0.101554, 0.112571, 0.097794, 0.099001, 0.101428, 0.093904, 0.098048, 0.070291, 0.091934, 0.144435, 0.13452]"
COc1ccnc(C(=O)NC2CCCC2=O)c1O,"[-0.125941, -0.196181, 0.170377, -0.266043, 0.086917, -0.361034, 0.00495, 0.527908, -0.550917, -0.428227, 0.058699, -0.180505, -0.10778, -0.269057, 0.479932, -0.475719, 0.168416, -0.436906, 0.104899, 0.10563, 0.114233, 0.134286, 0.090249, 0.29116, 0.09226, 0.091182, 0.09027, 0.076455, 0.07224, 0.122744, 0.122494, 0.39301]"
C#Cc1cnc(Cl)c(I)c1N,"[-0.350019, -0.003483, -0.052208, 0.097533, -0.386911, 0.28656, -0.107937, -0.190401, -0.025212, 0.309214, -0.594674, 0.250104, 0.107219, 0.334028, 0.326187]"
Cn1c(C2CCc3cc(O)ccc3C2)cccc1=O,"[-0.228873, -0.061227, 0.18284, -0.032086, -0.146645, -0.159063, 0.079462, -0.286388, 0.321786, -0.513385, -0.269021, -0.120946, 0.017984, -0.184268, -0.277727, -0.002692, -0.300857, 0.488831, -0.595233, 0.114357, 0.115579, 0.131416, 0.071551, 0.081902, 0.081137, 0.085727, 0.090656, 0.130886, 0.404732, 0.12495, 0.109499, 0.085509, 0.086696, 0.122192, 0.113375, 0.137344]"
CNC(=O)OCc1c(COC(=O)NC)c2n(c1C)CCS2(=O)=O,"[-0.148641, -0.433637, 0.707202, -0.618234, -0.342841, 0.075371, -0.117363, -0.021068, 0.05933, -0.330721, 0.703039, -0.612681, -0.42019, -0.152177, -0.167131, -0.025438, 0.165934, -0.385692, 0.007654, -0.308365, 1.108782, -0.601196, -0.597914, 0.086357, 0.112885, 0.099213, 0.318533, 0.080836, 0.073371, 0.085663, 0.086336, 0.311348, 0.113588, 0.100762, 0.088525, 0.129012, 0.142934, 0.126364, 0.096788, 0.095378, 0.153133, 0.154953]"
Cc1cc(NC(C)(C)C(C)(C)O)n2nc(C(F)(F)F)nc2n1,"[-0.407944, 0.384648, -0.401012, 0.386725, -0.401001, 0.293374, -0.411627, -0.410871, 0.352574, -0.436551, -0.43774, -0.570368, 0.005334, -0.317549, 0.130722, 0.746843, -0.242634, -0.22956, -0.241279, -0.480856, 0.448409, -0.494825, 0.129585, 0.142006, 0.141604, 0.144894, 0.280781, 0.123538, 0.118622, 0.130571, 0.117149, 0.131924, 0.124417, 0.127426, 0.128027, 0.124755, 0.128765, 0.125145, 0.126506, 0.389473]"
CSc1nc(N)c2c(n1)NC1=C(C(=O)OC1)C2c1cccc(O)c1,"[-0.343755, -0.060361, 0.377611, -0.532413, 0.467725, -0.619751, -0.24402, 0.380245, -0.509484, -0.345426, 0.2067, -0.241384, 0.557118, -0.526756, -0.308792, -0.015261, 0.022849, 0.094437, -0.188634, -0.047248, -0.269868, 0.346766, -0.504333, -0.289575, 0.134956, 0.1344, 0.152246, 0.312361, 0.34934, 0.336444, 0.111667, 0.109786, 0.078586, 0.105514, 0.104434, 0.127502, 0.399709, 0.136664]"
Cc1cc(Cl)ccc1OCC(=O)NCCCN1CCOCC1,"[-0.356667, 0.079833, -0.213425, 0.135253, -0.153374, -0.14928, -0.205608, 0.176847, -0.21889, -0.090441, 0.515679, -0.558221, -0.404279, 0.039616, -0.179338, -0.027912, -0.203019, -0.071663, 0.043655, -0.295177, 0.044505, -0.079674, 0.122054, 0.120638, 0.118317, 0.128355, 0.132759, 0.12524, 0.120674, 0.105212, 0.289693, 0.065794, 0.076908, 0.082613, 0.083613, 0.05979, 0.049499, 0.073154, 0.057047, 0.067803, 0.03884, 0.064421, 0.041304, 0.08231, 0.065539]"
CCCn1c(SCc2cccc3cccnc23)nc(O)cc1=O,"[-0.320084, -0.101508, -0.02104, -0.153906, 0.317466, -0.066169, -0.160724, 0.041089, -0.125673, -0.090714, -0.13642, 0.03394, -0.081901, -0.154559, 0.116588, -0.358653, 0.152237, -0.504358, 0.528072, -0.481614, -0.525937, 0.545006, -0.570115, 0.104595, 0.100396, 0.103208, 0.068241, 0.082844, 0.099059, 0.07505, 0.114784, 0.12143, 0.115885, 0.112339, 0.113635, 0.118449, 0.12187, 0.083866, 0.412711, 0.170615]"
CCOC(=O)C1(C(=O)OCC)CN(CC)CN(c2ccccc2)C1,"[-0.364273, 0.124029, -0.279806, 0.584294, -0.513387, -0.142767, 0.577937, -0.531221, -0.262541, 0.122283, -0.363649, -0.060869, -0.217466, 0.027191, -0.348377, 0.073316, -0.216267, 0.189405, -0.198727, -0.085053, -0.135844, -0.080496, -0.203818, -0.049089, 0.117807, 0.116205, 0.113671, 0.071796, 0.069843, 0.070129, 0.070547, 0.115621, 0.116634, 0.116293, 0.062971, 0.082144, 0.069314, 0.046105, 0.109631, 0.110251, 0.103046, 0.04078, 0.04927, 0.115929, 0.102637, 0.100831, 0.104161, 0.11872, 0.070125, 0.090737]"
Cc1c2c(c(C)n1-c1ccccc1)C1(CC(=O)CC(C)(C)C1)NCC2,"[-0.372768, 0.101491, -0.08017, -0.167068, 0.118623, -0.373295, -0.107913, 0.179122, -0.164228, -0.084518, -0.112246, -0.084095, -0.16755, 0.284098, -0.346165, 0.532593, -0.510113, -0.322593, 0.25055, -0.384539, -0.38844, -0.273203, -0.470716, 0.028568, -0.153877, 0.125474, 0.115473, 0.112402, 0.11195, 0.121417, 0.120113, 0.120549, 0.107766, 0.107024, 0.107248, 0.122369, 0.125381, 0.117341, 0.116567, 0.120884, 0.111191, 0.106231, 0.109927, 0.106909, 0.110261, 0.107433, 0.086144, 0.087469, 0.233477, 0.06618, 0.033102, 0.079706, 0.078463]"
O=C(OCc1ccccc1)N1CCCC(NC(F)(F)F)C1,"[-0.582612, 0.662276, -0.317003, 0.032201, 0.049323, -0.13619, -0.091251, -0.092859, -0.088481, -0.139755, -0.251101, -0.022235, -0.148297, -0.191184, 0.166836, -0.621971, 0.914177, -0.267037, -0.260458, -0.284835, -0.074282, 0.081135, 0.088483, 0.106342, 0.103049, 0.10439, 0.106625, 0.116126, 0.072686, 0.086088, 0.086031, 0.070159, 0.082201, 0.086241, 0.053643, 0.31678, 0.086226, 0.098535]"
COC(=O)C1CC23C=CCN4CCC5(c6ccccc6NC15C2C)C34,"[-0.131398, -0.242786, 0.599381, -0.535124, -0.183994, -0.193448, 0.071817, -0.149102, -0.139791, -0.016052, -0.192217, -0.026878, -0.179818, 0.018683, -0.043015, -0.128325, -0.146876, -0.09565, -0.211845, 0.198982, -0.445232, 0.18055, -0.044234, -0.338738, 0.027422, 0.105346, 0.105028, 0.112606, 0.107869, 0.090292, 0.082332, 0.100859, 0.097605, 0.077326, 0.052237, 0.044887, 0.066167, 0.084372, 0.089123, 0.10256, 0.098607, 0.098602, 0.120985, 0.28134, 0.071941, 0.103604, 0.111732, 0.100351, 0.041919]"
CCOc1cc(CO)cc2c1OC(C)(C)C(=O)N2C,"[-0.369222, 0.120524, -0.222426, 0.181339, -0.307417, 0.071654, 0.091375, -0.537442, -0.276001, 0.083199, 0.049499, -0.253123, 0.273818, -0.407186, -0.41984, 0.42197, -0.518129, -0.090331, -0.211502, 0.116836, 0.11415, 0.117516, 0.060439, 0.059545, 0.111331, 0.073636, 0.05111, 0.367224, 0.117563, 0.126175, 0.126999, 0.131941, 0.135763, 0.137875, 0.121958, 0.112833, 0.110564, 0.125781]"
O=C1c2ccccc2NC(c2csnn2)N1c1ccccc1,"[-0.545124, 0.502009, -0.155156, -0.073092, -0.13321, -0.059638, -0.200663, 0.237255, -0.446446, 0.219031, 0.094401, -0.213871, 0.202621, -0.169565, -0.119276, -0.280239, 0.185114, -0.157079, -0.079219, -0.104218, -0.081132, -0.161845, 0.114598, 0.110177, 0.106685, 0.127031, 0.279851, 0.054444, 0.187622, 0.121095, 0.107845, 0.105396, 0.101911, 0.122688]"
BrCC(=O)Oc1c(SC)cccc1,"[-0.106066, -0.241289, 0.637331, -0.485704, -0.290746, 0.226641, -0.032936, -0.080217, -0.346756, -0.116941, -0.106394, -0.071925, -0.19178, 0.15858, 0.160273, 0.133137, 0.149624, 0.127372, 0.114043, 0.112289, 0.111263, 0.140203]"
O=C(O)C(=O)N[C@@H](CSSc1ccncn1)C(=O)O,"[-0.517871, 0.568305, -0.492696, 0.414562, -0.476172, -0.390775, 0.063189, -0.206171, -0.023117, -0.111966, 0.255242, -0.200958, 0.159772, -0.368037, 0.265683, -0.373525, 0.637017, -0.533968, -0.537988, 0.433908, 0.323709, 0.11807, 0.116409, 0.117316, 0.143928, 0.09889, 0.088918, 0.428325]"
Cc1c(CC(C)(C)N2CCNCC2)c2ccccc2n1C,"[-0.3767, 0.133703, -0.095816, -0.208767, 0.297654, -0.413751, -0.400895, -0.266262, -0.044667, -0.000734, -0.442277, -0.010517, -0.045353, -0.036893, -0.129437, -0.141013, -0.114938, -0.199031, 0.095766, -0.040356, -0.210484, 0.121736, 0.131791, 0.123588, 0.078571, 0.087635, 0.111538, 0.103858, 0.114248, 0.114493, 0.110175, 0.112515, 0.07359, 0.05366, 0.043635, 0.051889, 0.237827, 0.063575, 0.074111, 0.053122, 0.047681, 0.104627, 0.097414, 0.098468, 0.10763, 0.10123, 0.110328, 0.12183]"
COc1cc2cc(C(C)=O)c(Cl)nc2cc1Cl,"[-0.129394, -0.238953, 0.197459, -0.222769, 0.037608, -0.076931, -0.130467, 0.532078, -0.486011, -0.464821, 0.280817, -0.098414, -0.389439, 0.223022, -0.210621, 0.074167, -0.080805, 0.092469, 0.113773, 0.086821, 0.147851, 0.136252, 0.158781, 0.156244, 0.141405, 0.149878]"
O=c1c(=O)c(NCc2ccc(C#N)cc2)c1N(C)C,"[-0.395798, 0.285115, 0.229034, -0.447436, 0.020914, -0.366949, -0.027351, 0.085153, -0.140685, -0.100938, 0.042951, 0.274975, -0.449819, -0.09863, -0.119969, -0.010357, 0.098328, -0.237608, -0.242225, 0.268199, 0.090772, 0.071505, 0.117615, 0.122604, 0.129407, 0.115143, 0.107727, 0.115919, 0.112747, 0.111118, 0.12918, 0.109361]"
CCOc1c(C(=O)O)cc(N=C(N)N)c(NC(C)=O)c1N=C(N)N,"[-0.36195, 0.117035, -0.270748, 0.107932, -0.144931, 0.690819, -0.562155, -0.539659, -0.20178, 0.186624, -0.572629, 0.649016, -0.710025, -0.728013, 0.061044, -0.436477, 0.63173, -0.484377, -0.553716, 0.087209, -0.582615, 0.656831, -0.704172, -0.714268, 0.112372, 0.104092, 0.116659, 0.05612, 0.056279, 0.418415, 0.124608, 0.326317, 0.337566, 0.328362, 0.340388, 0.290692, 0.149922, 0.134411, 0.151259, 0.329515, 0.338311, 0.327133, 0.336857]"
CCn1c(NC(=O)c2cccn2C)nc2cc(Br)ccc12,"[-0.353586, 0.035942, -0.108441, 0.44447, -0.460923, 0.518613, -0.529801, -0.070867, -0.193631, -0.205083, -0.066102, 0.106195, -0.234573, -0.531065, 0.175559, -0.20628, 0.105534, -0.154799, -0.156496, -0.154938, 0.075134, 0.117702, 0.111732, 0.108177, 0.082915, 0.087543, 0.321907, 0.133334, 0.132622, 0.122133, 0.119198, 0.120066, 0.120679, 0.142335, 0.124301, 0.120494]"
OCCCC(F)(Cl)C(F)(F)Br,"[-0.559533, 0.128058, -0.140517, -0.242911, 0.283932, -0.154496, -0.151532, 0.444301, -0.171672, -0.163748, -0.155002, 0.373554, 0.043398, 0.043818, 0.091615, 0.085675, 0.123646, 0.121414]"
Cc1c(-c2ccc(Br)cc2)ncn1N,"[-0.371781, 0.092747, 0.03007, 0.064966, -0.104887, -0.142085, 0.111818, -0.154987, -0.144964, -0.119267, -0.430373, 0.029183, 0.128591, -0.554594, 0.123687, 0.132315, 0.118385, 0.114992, 0.124777, 0.124402, 0.11043, 0.119045, 0.298882, 0.298647]"
CN(C(=O)c1scnc1C1CC1)c1ccccc1C#N,"[-0.229642, -0.141967, 0.511905, -0.523612, -0.211886, 0.086419, 0.012033, -0.325321, 0.194158, -0.065553, -0.216529, -0.209965, 0.164895, -0.157813, -0.051121, -0.101622, -0.097713, -0.036703, 0.280454, -0.429963, 0.1255, 0.105622, 0.112652, 0.145692, 0.097092, 0.11913, 0.114424, 0.113151, 0.118127, 0.140216, 0.114249, 0.117621, 0.126068]"
CO[C@H](C)CN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1C2(C)C,"[-0.131146, -0.286541, 0.21505, -0.393639, -0.1127, -0.219507, -0.02362, -0.207963, 0.11283, -0.381238, 0.032351, -0.26955, 0.319463, -0.509149, -0.272606, -0.11933, 0.030882, -0.211916, 0.065561, 0.129864, -0.378731, -0.379329, 0.073275, 0.076866, 0.098154, 0.02973, 0.116599, 0.111996, 0.112738, 0.054451, 0.080713, 0.057432, 0.068847, 0.079286, 0.087442, 0.108319, 0.111371, 0.113676, 0.124046, 0.393207, 0.123687, 0.106348, 0.084075, 0.086472, 0.051149, 0.105392, 0.109029, 0.109177, 0.10559, 0.102882, 0.109019]"
Cc1ccc(S(=O)(=O)NNC(C[N+](=O)[O-])c2ccccc2)cc1,"[-0.379222, 0.189006, -0.1519, -0.066268, -0.127549, 1.124408, -0.595665, -0.563253, -0.421685, -0.263861, 0.081631, -0.205582, 0.629987, -0.391982, -0.389803, 0.037478, -0.117047, -0.077837, -0.094333, -0.075708, -0.148386, -0.062544, -0.157769, 0.120303, 0.125983, 0.120767, 0.119171, 0.119525, 0.271563, 0.249781, 0.07928, 0.124019, 0.148489, 0.106041, 0.103352, 0.105539, 0.104937, 0.10377, 0.108883, 0.116481]"
CC(C)(C)C(=O)CC(C(=O)C(C)(C)C)n1cnc2ccccc12,"[-0.382679, 0.1596, -0.380752, -0.37863, 0.44024, -0.433143, -0.308926, 0.038485, 0.375825, -0.439367, 0.172313, -0.370322, -0.375471, -0.381714, -0.073656, 0.139714, -0.447526, 0.146144, -0.150797, -0.120372, -0.104234, -0.173297, 0.080384, 0.123372, 0.112452, 0.113059, 0.11169, 0.114323, 0.113107, 0.121213, 0.112559, 0.124654, 0.1063, 0.130478, 0.089721, 0.100167, 0.125009, 0.123948, 0.113514, 0.115985, 0.111734, 0.10015, 0.118531, 0.124028, 0.122287, 0.122746, 0.106059, 0.107386, 0.103709]"
CN1C(c2ccccc2Cl)C(C(=O)NCCO)CC1(C)C(=O)O,"[-0.21189, -0.216132, 0.058406, 0.011227, -0.119942, -0.101504, -0.080205, -0.162186, 0.111609, -0.115221, -0.147464, 0.538993, -0.541872, -0.426552, -0.022476, 0.089087, -0.560146, -0.20212, 0.137694, -0.394556, 0.618699, -0.547761, -0.519008, 0.095699, 0.081362, 0.107886, 0.053805, 0.106199, 0.104351, 0.107896, 0.126629, 0.090931, 0.29484, 0.077475, 0.078457, 0.066075, 0.049853, 0.38234, 0.091508, 0.095392, 0.122164, 0.122956, 0.131281, 0.416221]"
Clc1c(C2(O)N3C(=NN2)CCCCC3)cccc1,"[-0.111284, 0.124397, -0.109652, 0.507339, -0.596225, -0.291972, 0.294443, -0.358488, -0.352696, -0.197424, -0.108654, -0.127999, -0.149734, 0.011508, -0.092719, -0.103304, -0.071915, -0.158058, 0.392534, 0.275443, 0.104969, 0.099394, 0.069057, 0.076004, 0.066788, 0.067981, 0.074806, 0.078204, 0.061788, 0.070305, 0.109219, 0.110001, 0.109568, 0.126377]"
CCc1cccc2c1N(S(=O)(=O)c1cc(C(N)=O)n(C)c1)CCC2,"[-0.322064, -0.112302, 0.051819, -0.162156, -0.101725, -0.165447, 0.043041, 0.071937, -0.332133, 1.129231, -0.561536, -0.559087, -0.198742, -0.19207, -0.048015, 0.572867, -0.714071, -0.573027, 0.12464, -0.239996, -0.044911, -0.001722, -0.15858, -0.150214, 0.101574, 0.098771, 0.099309, 0.089337, 0.063621, 0.106582, 0.102679, 0.105835, 0.15084, 0.363064, 0.347486, 0.127744, 0.124786, 0.126629, 0.139671, 0.084904, 0.071363, 0.081323, 0.086655, 0.089631, 0.08246]"
COc1ccc(Cl)cc1-n1nc(C(C)=O)c(=O)cc1C,"[-0.134749, -0.190369, 0.192146, -0.198907, -0.123855, 0.142324, -0.133154, -0.199042, 0.038907, 0.08514, -0.214152, -0.016727, 0.526127, -0.473599, -0.457646, 0.389809, -0.535063, -0.335856, 0.259033, -0.407628, 0.11815, 0.101365, 0.105149, 0.129514, 0.134168, 0.152084, 0.159425, 0.147537, 0.154565, 0.156546, 0.138674, 0.147978, 0.142105]"
CN(Cc1ccccn1)C1C=CC2(CC1)CCN(C(N)=O)CC2,"[-0.234245, -0.187495, -0.103276, 0.244191, -0.185493, -0.038803, -0.15962, 0.096712, -0.378749, 0.127834, -0.171651, -0.16068, 0.155299, -0.171408, -0.169302, -0.199196, -0.004217, -0.263433, 0.684052, -0.762626, -0.635017, -0.014925, -0.204462, 0.108204, 0.078979, 0.094832, 0.082674, 0.057595, 0.116805, 0.110879, 0.118129, 0.08198, 0.033341, 0.097535, 0.09501, 0.07892, 0.078369, 0.083646, 0.08102, 0.097, 0.085452, 0.058366, 0.06453, 0.361215, 0.340252, 0.090296, 0.063131, 0.086949, 0.091402]"
CCOc1ccc2c(c1)cc(C(=O)NC(C)C)n2C,"[-0.366861, 0.11939, -0.261718, 0.238087, -0.239426, -0.163708, 0.08168, 0.045776, -0.266147, -0.292225, 0.015755, 0.52261, -0.58128, -0.433185, 0.25206, -0.389824, -0.396808, -0.006648, -0.216978, 0.115563, 0.11237, 0.114517, 0.055251, 0.053565, 0.114428, 0.117549, 0.13567, 0.144892, 0.302092, 0.043684, 0.119343, 0.113321, 0.112286, 0.115978, 0.110609, 0.113424, 0.125313, 0.119721, 0.099876]"
S1SCC(=O)Nc2c(cccc2)NC(=O)C1,"[-0.044584, -0.008573, -0.298626, 0.588547, -0.568744, -0.44839, 0.133909, 0.153992, -0.173218, -0.079641, -0.090348, -0.159629, -0.43725, 0.585357, -0.55503, -0.285469, 0.154782, 0.133686, 0.319763, 0.129071, 0.113634, 0.109783, 0.12819, 0.316521, 0.155156, 0.12711]"
COc1ccc(-n2c(Cn3ccnc3)n[nH]c2=O)cc1OC,"[-0.131008, -0.230596, 0.138338, -0.165777, -0.176262, 0.200805, -0.228011, 0.250313, -0.107369, 0.017924, -0.133965, -0.044314, -0.395728, 0.088884, -0.31553, -0.274499, 0.597542, -0.581121, -0.294899, 0.175634, -0.193251, -0.12782, 0.088942, 0.10436, 0.091315, 0.135168, 0.126536, 0.123847, 0.125552, 0.132186, 0.119664, 0.109092, 0.336061, 0.145776, 0.09945, 0.10105, 0.09171]"
S1C(=O)/C(=C/c2cc3c(cc2)OCO3)C=C1CC,"[-0.134427, 0.392425, -0.424128, -0.021682, -0.067143, 0.091481, -0.248576, 0.164039, 0.1552, -0.198759, -0.154013, -0.256547, 0.222722, -0.252774, -0.243688, 0.097029, -0.103391, -0.320822, 0.117105, 0.145207, 0.139898, 0.115452, 0.077864, 0.077518, 0.127391, 0.091012, 0.09423, 0.104137, 0.106183, 0.107058]"
Cc1ccc(C2=C/C(=C(/CCC(=O)O)c3ccc(C)cc3)C(=O)N2)cc1,"[-0.380554, 0.165705, -0.161623, -0.119055, 0.023343, 0.188911, -0.310035, -0.109753, 0.104421, -0.160382, -0.274678, 0.710117, -0.592486, -0.532226, 0.051941, -0.129599, -0.160533, 0.156568, -0.375889, -0.156907, -0.133671, 0.546325, -0.541722, -0.44401, -0.125852, -0.161104, 0.119299, 0.119706, 0.121538, 0.112845, 0.111209, 0.132452, 0.096664, 0.088928, 0.132647, 0.124747, 0.417197, 0.109113, 0.107725, 0.117635, 0.119119, 0.117144, 0.110376, 0.110924, 0.333438, 0.106984, 0.113059]"
s1c(N(C2=NCCN2)C)nnc1-c1c(C)cccc1,"[-0.026128, 0.247689, -0.131937, 0.465604, -0.530696, 0.015231, 0.007932, -0.454841, -0.208582, -0.288633, -0.211417, 0.132957, -0.029491, 0.144174, -0.378906, -0.161264, -0.082906, -0.107819, -0.116558, 0.070335, 0.073338, 0.06432, 0.069105, 0.275953, 0.116709, 0.112945, 0.129193, 0.123126, 0.124312, 0.12066, 0.111205, 0.106145, 0.10908, 0.109165]"
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2N,"[-0.382717, 0.126395, -0.179402, -0.180738, 0.267343, -0.595547, -0.248447, -0.005379, -0.153756, -0.15356, -0.03134, -0.04872, -0.151275, -0.172031, 0.107227, -0.383912, -0.04059, -0.157002, -0.176846, 0.168071, -0.709848, 0.110868, 0.106458, 0.104746, 0.073578, 0.069394, 0.083421, 0.080741, 0.015734, 0.368195, 0.084725, 0.078309, 0.047676, 0.066916, 0.074254, 0.068377, 0.069483, 0.055424, 0.048693, 0.069313, 0.070844, 0.067505, 0.07387, 0.107044, 0.111371, 0.104513, 0.049766, 0.070098, 0.067976, 0.081302, 0.064865, 0.006188, 0.272352, 0.278073]"
O=C(CC(c1cccs1)C1CCCCC1=O)c1ccco1,"[-0.470869, 0.414605, -0.275813, 0.01012, -0.001548, -0.171001, -0.119391, -0.205068, 0.070053, -0.119871, -0.144428, -0.132762, -0.109826, -0.253345, 0.489754, -0.483023, 0.069523, -0.167313, -0.201178, 0.064893, -0.130808, 0.118132, 0.098024, 0.078826, 0.115777, 0.117497, 0.14858, 0.097107, 0.078966, 0.075985, 0.071399, 0.074669, 0.07345, 0.077287, 0.103989, 0.113135, 0.151163, 0.146892, 0.12642]"
CC(C)CC(C)(CO)NCc1noc(C(C)(C)C)n1,"[-0.368144, 0.149086, -0.366785, -0.234845, 0.27962, -0.399339, 0.020134, -0.525534, -0.435625, -0.049008, 0.329233, -0.295026, -0.084833, 0.367137, 0.189681, -0.386231, -0.377715, -0.378611, -0.489975, 0.0983, 0.091297, 0.099254, 0.0325, 0.101095, 0.095896, 0.100019, 0.082127, 0.071789, 0.124203, 0.117082, 0.10935, 0.048344, 0.047972, 0.36759, 0.236275, 0.067106, 0.098763, 0.121512, 0.116092, 0.116332, 0.121088, 0.117524, 0.116952, 0.117253, 0.121839, 0.119224]"
O1O[C@]23[C@H]4O[C@@]1(C)CC[C@H]2[C@H](C)CC[C@H]3C(=C)[C@@H](O)O4,"[-0.209221, -0.168853, 0.11831, 0.293242, -0.356442, 0.47157, -0.445822, -0.263998, -0.140146, -0.089093, 0.062382, -0.3625, -0.15912, -0.144188, -0.065981, 0.027911, -0.346549, 0.378107, -0.599277, -0.379582, 0.045988, 0.139933, 0.138075, 0.144574, 0.10612, 0.106821, 0.080527, 0.085663, 0.076348, 0.042584, 0.100734, 0.107078, 0.10692, 0.074847, 0.065724, 0.078827, 0.07962, 0.092357, 0.138245, 0.144115, 0.034411, 0.389737]"
CC(Cl)/C=C/C(=O)N(Cc1ccc(C(=O)O)cc1)CC(C)C,"[-0.383664, 0.184273, -0.233137, -0.099916, -0.217358, 0.506091, -0.560821, -0.168086, -0.078752, 0.102102, -0.134125, -0.07806, -0.079051, 0.64499, -0.566399, -0.547935, -0.074928, -0.149742, -0.053269, 0.098215, -0.363008, -0.362903, 0.12625, 0.124792, 0.127385, 0.082827, 0.118823, 0.137723, 0.084108, 0.098085, 0.100311, 0.118481, 0.426032, 0.117544, 0.115211, 0.078706, 0.075877, 0.057612, 0.106088, 0.10605, 0.10367, 0.101047, 0.100189, 0.10867]"
COc1c(C(C)=O)c(O)c2ccc(=O)oc2c1O,"[-0.118759, -0.201981, 0.144557, -0.268652, 0.56728, -0.478786, -0.473272, 0.273981, -0.469569, -0.171835, 0.000252, -0.284278, 0.60548, -0.531367, -0.22315, 0.178526, 0.076336, -0.448162, 0.097728, 0.111376, 0.100631, 0.157567, 0.143764, 0.150568, 0.402334, 0.112518, 0.157858, 0.389058]"
O=C(O)c1ccc(P(c2ccccc2)c2ccccc2)cc1,"[-0.563318, 0.653878, -0.547236, -0.089066, -0.104838, -0.096467, -0.023706, 0.032691, -0.046003, -0.104497, -0.093624, -0.08785, -0.095874, -0.096562, -0.046653, -0.109761, -0.095749, -0.094109, -0.097768, -0.100319, -0.101832, -0.087651, 0.425107, 0.123189, 0.119542, 0.104498, 0.10977, 0.111437, 0.109106, 0.107257, 0.108338, 0.112996, 0.110606, 0.111727, 0.105689, 0.113628, 0.123425]"
O=C(OCC)N(NC(=O)OCC)c1c(C)cc(C)cc1C,"[-0.572787, 0.626387, -0.286242, 0.127616, -0.363002, -0.109095, -0.372705, 0.689198, -0.545807, -0.323193, 0.130557, -0.365331, 0.01338, 0.112777, -0.366105, -0.239829, 0.171016, -0.372452, -0.236475, 0.126311, -0.380222, 0.069223, 0.067284, 0.117516, 0.118752, 0.115662, 0.296764, 0.064064, 0.062638, 0.114955, 0.116408, 0.117506, 0.114718, 0.122302, 0.116874, 0.108623, 0.114389, 0.117406, 0.116375, 0.109837, 0.113331, 0.125601, 0.115775]"
CCCCCCC1C(C(C)=O)C(=O)CC(C)(O)C1C(C)=O,"[-0.328418, -0.074463, -0.129362, -0.126642, -0.125739, -0.167973, 0.019416, -0.267009, 0.555037, -0.482941, -0.456337, 0.514191, -0.469756, -0.368355, 0.40252, -0.442631, -0.554168, -0.223681, 0.550662, -0.463833, -0.508775, 0.096509, 0.094449, 0.095927, 0.059729, 0.060751, 0.06674, 0.065374, 0.068966, 0.066402, 0.078423, 0.065903, 0.069336, 0.084346, 0.070847, 0.126537, 0.141555, 0.14896, 0.154162, 0.12842, 0.135225, 0.122581, 0.125022, 0.127944, 0.378351, 0.096772, 0.145023, 0.151529, 0.122474]"
O=C(O)C1CCCC1N1CCN(Cc2ccccc2)C1=O,"[-0.566786, 0.67649, -0.554048, -0.175261, -0.135107, -0.119473, -0.174023, 0.142728, -0.279782, -0.0323, -0.030978, -0.218198, -0.053949, 0.082919, -0.141701, -0.094393, -0.109214, -0.092328, -0.160379, 0.565455, -0.58032, 0.416918, 0.096972, 0.083882, 0.084138, 0.076977, 0.064866, 0.085087, 0.085172, 0.061392, 0.076488, 0.076641, 0.076479, 0.072977, 0.0743, 0.096871, 0.108519, 0.102503, 0.101665, 0.103075, 0.105726]"
Cc1nnc(SCC(=O)O)n1C(C1CC1)C1CC1,"[-0.41627, 0.314249, -0.335679, -0.312503, 0.191253, -0.030034, -0.294982, 0.717144, -0.551318, -0.54805, -0.132765, 0.105031, -0.061369, -0.233616, -0.22849, -0.063224, -0.225394, -0.231069, 0.158353, 0.135973, 0.135142, 0.157016, 0.16105, 0.429391, 0.073408, 0.084268, 0.113075, 0.118743, 0.113172, 0.115927, 0.08488, 0.114593, 0.112471, 0.116736, 0.112889]"
Nc1ccccc1CC(C(=O)O)c1ccc(F)cc1,"[-0.663112, 0.250577, -0.237774, -0.090201, -0.151736, -0.133471, -0.02271, -0.168866, -0.1431, 0.664942, -0.5581, -0.5279, 0.061683, -0.099492, -0.236891, 0.295703, -0.169502, -0.234522, -0.100822, 0.32297, 0.308628, 0.117033, 0.102034, 0.099568, 0.095252, 0.095254, 0.088869, 0.115694, 0.419801, 0.11265, 0.139991, 0.141286, 0.106261]"
CN(C)CC1CC2c3ccccc3Oc3ccc(Cl)cc3N2O1,"[-0.228565, -0.12881, -0.228866, -0.105792, 0.18186, -0.240499, 0.092544, -0.068946, -0.122785, -0.123468, -0.079954, -0.203991, 0.214441, -0.215948, 0.168846, -0.167146, -0.16644, 0.156007, -0.142848, -0.233736, 0.06468, -0.060247, -0.239732, 0.095563, 0.097952, 0.075631, 0.098458, 0.07646, 0.099924, 0.080972, 0.071095, 0.05827, 0.097789, 0.109075, 0.059627, 0.113046, 0.103285, 0.107918, 0.132389, 0.135346, 0.127726, 0.138867]"
Cn1nc(Oc2ccc3c(c2)OCO3)c(=O)n(C)c1=O,"[-0.237318, 0.02546, -0.288071, 0.225038, -0.217471, 0.244959, -0.219106, -0.174063, 0.142748, 0.176886, -0.300018, -0.253711, 0.222443, -0.25662, 0.417916, -0.475318, -0.15868, -0.202796, 0.524764, -0.547194, 0.12557, 0.130715, 0.118574, 0.13891, 0.139778, 0.169634, 0.076834, 0.076053, 0.127689, 0.121025, 0.125371]"
COc1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1Cc1ccccc1,"[-0.129936, -0.205393, 0.206103, -0.247545, -0.079663, -0.143652, -0.12221, -0.023909, -0.012054, -0.426742, 0.085514, -0.026817, -0.180902, -0.025049, -0.244389, -0.027179, -0.177961, 0.081105, -0.217485, 0.114256, -0.162216, -0.102484, -0.119291, -0.099769, -0.153541, 0.095595, 0.094935, 0.107383, 0.116669, 0.101243, 0.102183, 0.1037, 0.046475, 0.07509, 0.232477, 0.042894, 0.057338, 0.071339, 0.070808, 0.063329, 0.06141, 0.064717, 0.062481, 0.070579, 0.075468, 0.047573, 0.087829, 0.085942, 0.105595, 0.098986, 0.098752, 0.098176, 0.102242]"
Cc1ccc(S(=O)(=O)C2(C(=O)OCCO)CCC2)cc1,"[-0.383523, 0.189701, -0.15806, -0.074124, -0.121137, 1.033479, -0.576058, -0.555147, -0.133409, 0.589855, -0.48703, -0.299684, 0.030183, 0.079922, -0.575488, -0.15206, -0.124106, -0.156248, -0.062142, -0.15541, 0.124332, 0.123184, 0.129176, 0.121598, 0.120598, 0.084216, 0.084613, 0.063508, 0.076056, 0.361554, 0.102899, 0.101919, 0.085533, 0.084267, 0.105702, 0.092948, 0.111161, 0.117222]"
Cc1csc(Sc2ccc(N)c3nonc23)n1,"[-0.391151, 0.289026, -0.312971, 0.044156, 0.128117, -0.017045, -0.06135, -0.048807, -0.256012, 0.293873, -0.606961, 0.046568, -0.202107, 0.099631, -0.225128, 0.107822, -0.402033, 0.12911, 0.130676, 0.130257, 0.172143, 0.124709, 0.139954, 0.345031, 0.342493]"
S=C(NC)C1(c2cnccc2)/C(=C/C=O)CCCC1,"[-0.524663, 0.267375, -0.235878, -0.181572, 0.011435, 0.030216, 0.048934, -0.348979, 0.091781, -0.147033, -0.069318, 0.149895, -0.281074, 0.364554, -0.437724, -0.183711, -0.121275, -0.119094, -0.169332, 0.295886, 0.116501, 0.102702, 0.109928, 0.07862, 0.083202, 0.120074, 0.107638, 0.119452, 0.033254, 0.10855, 0.103364, 0.080861, 0.069951, 0.077892, 0.069757, 0.095866, 0.081963]"
Brc1ccc(C(=O)C[N+]23CC(O)C(CC2)CC3)cc1,"[-0.08529, 0.1384, -0.130609, -0.055298, -0.062796, 0.432368, -0.433661, -0.208225, 0.170493, -0.128533, 0.2125, -0.556511, -0.054489, -0.166305, -0.059025, -0.175797, -0.060712, -0.073773, -0.132849, 0.13795, 0.125972, 0.13691, 0.13745, 0.12166, 0.131023, 0.052822, 0.390665, 0.08795, 0.101002, 0.100302, 0.114256, 0.110248, 0.094051, 0.107758, 0.110943, 0.115935, 0.119883, 0.133334]"
CC(C)(C)OC(=O)N1CCC(C(O)c2ncco2)CC1,"[-0.438119, 0.452881, -0.422962, -0.434899, -0.359472, 0.669839, -0.602483, -0.244191, -0.013214, -0.174045, -0.022647, 0.13133, -0.538279, 0.306726, -0.425888, -0.05299, -0.014891, -0.163025, -0.184164, -0.007268, 0.124678, 0.128657, 0.121679, 0.120492, 0.120603, 0.120832, 0.120085, 0.127444, 0.122293, 0.061272, 0.083966, 0.082547, 0.090064, 0.071128, 0.062568, 0.38096, 0.135975, 0.138688, 0.085133, 0.088427, 0.064112, 0.086157]"
COC(=O)C1CC(OCc2ccc(OC)cc2)C(OC)O1,"[-0.12846, -0.246916, 0.560542, -0.516705, 0.096267, -0.255835, 0.122867, -0.299862, 0.033391, 0.034441, -0.125629, -0.243484, 0.25881, -0.221127, -0.129546, -0.216365, -0.111372, 0.298379, -0.303363, -0.125152, -0.337513, 0.104692, 0.113283, 0.106422, 0.066397, 0.105407, 0.111142, 0.053665, 0.061583, 0.062029, 0.108673, 0.116428, 0.094311, 0.095075, 0.107873, 0.126857, 0.10861, 0.042576, 0.087445, 0.10089, 0.083274]"
P(=O)(OCCOCn1c2nc(N)[nH]c(=O)c2nc1)(N)N,"[1.450801, -0.805859, -0.467057, 0.060303, 0.018015, -0.287302, 0.151686, -0.101616, 0.280673, -0.57886, 0.612952, -0.686898, -0.461542, 0.530763, -0.561886, -0.109109, -0.366377, 0.102855, -0.9168, -0.876591, 0.069873, 0.079971, 0.064175, 0.08027, 0.073767, 0.081237, 0.355727, 0.356486, 0.333345, 0.107655, 0.350188, 0.353912, 0.358218, 0.347025]"
ClC1(Cl)[C@](C(=O)NCCOc2ccccc2)(CC)[C@@H]1C,"[-0.118804, 0.158437, -0.116413, -0.084316, 0.525912, -0.570542, -0.416016, -0.007419, 0.025114, -0.249256, 0.265272, -0.246595, -0.067535, -0.147205, -0.07345, -0.225625, -0.101084, -0.316393, -0.050156, -0.327265, 0.319234, 0.076752, 0.086453, 0.065764, 0.070073, 0.120659, 0.105387, 0.103778, 0.104609, 0.129684, 0.084484, 0.080307, 0.108171, 0.110536, 0.108087, 0.116888, 0.119977, 0.12228, 0.110216]"
P(=O)(c1c(OC)cccc1)(c1ccccc1)c1ccccc1,"[0.878914, -0.722851, -0.27985, 0.276981, -0.185554, -0.12614, -0.239289, -0.046615, -0.138149, -0.043378, -0.145143, -0.075403, -0.097029, -0.091099, -0.095593, -0.077848, -0.16032, -0.072635, -0.098751, -0.078551, -0.097008, -0.085903, 0.109889, 0.099959, 0.097493, 0.120697, 0.108624, 0.105984, 0.104347, 0.113242, 0.104045, 0.102649, 0.100592, 0.098079, 0.116313, 0.106959, 0.103359, 0.106745, 0.10224]"
O=c1n(COCC)c(C)c(CNc2ncccn2)c(=O)[nH]1,"[-0.590038, 0.644344, -0.244548, 0.147158, -0.296575, 0.112471, -0.369026, 0.292539, -0.412763, -0.254118, 0.028905, -0.403708, 0.522938, -0.476367, 0.169167, -0.27106, 0.151752, -0.439695, 0.552119, -0.544019, -0.478815, 0.075737, 0.087343, 0.05862, 0.059156, 0.117033, 0.101356, 0.115455, 0.146466, 0.143236, 0.129229, 0.090016, 0.083551, 0.294923, 0.088691, 0.128882, 0.092151, 0.347497]"
Cc1ccc(Br)c(C(N)C2CC2)c1F,"[-0.357741, 0.041652, -0.129675, -0.167686, 0.091513, -0.143491, -0.100453, 0.180527, -0.67483, -0.050408, -0.240781, -0.233865, 0.187622, -0.143484, 0.119805, 0.123615, 0.119927, 0.118376, 0.118147, 0.040017, 0.285962, 0.288818, 0.081138, 0.112371, 0.111103, 0.111051, 0.110769]"
CCc1c(N)c(=O)n(Cc2ccccc2Br)n1C,"[-0.319201, -0.111661, 0.03401, 0.016004, -0.612452, 0.399941, -0.535108, -0.130249, -0.069884, 0.040618, -0.133166, -0.096978, -0.084327, -0.138593, 0.064326, -0.115823, -0.05134, -0.24335, 0.102743, 0.107147, 0.105425, 0.086282, 0.093136, 0.305804, 0.312401, 0.094625, 0.109134, 0.111794, 0.107996, 0.110422, 0.119722, 0.116583, 0.09844, 0.105577]"
CN(c1nccs1)S(=O)(=O)C=Cc1ccccc1,"[-0.198635, -0.255677, 0.289363, -0.431097, 0.042593, -0.266927, 0.028153, 1.162879, -0.551201, -0.562204, -0.332809, 0.010013, 0.07225, -0.12082, -0.093798, -0.072605, -0.092592, -0.115497, 0.114411, 0.105566, 0.133244, 0.109596, 0.160803, 0.169649, 0.126141, 0.115611, 0.113649, 0.111556, 0.113245, 0.115138]"
Cc1nc(-c2ccccc2Cl)sc1C(=N)N,"[-0.383607, 0.255729, -0.390767, 0.161973, -0.022326, -0.103521, -0.100787, -0.065284, -0.155677, 0.128147, -0.110762, 0.038981, -0.199269, 0.528786, -0.748157, -0.684522, 0.135879, 0.131769, 0.128531, 0.121924, 0.112719, 0.111622, 0.129892, 0.312432, 0.333806, 0.332489]"
Cc1cc2c(c(C)c1Br)C(=O)C(=O)N2,"[-0.381684, 0.182931, -0.270411, 0.243015, -0.211022, 0.178381, -0.382094, -0.056344, -0.107513, 0.342223, -0.38752, 0.46945, -0.464849, -0.436912, 0.130468, 0.131137, 0.130916, 0.141499, 0.131689, 0.134357, 0.131552, 0.350731]"
OC1CCCCC1NCc1sccc1Br,"[-0.570845, 0.224052, -0.205416, -0.115371, -0.120885, -0.172709, 0.102271, -0.457802, -0.009494, -0.045023, 0.073242, -0.185291, -0.157749, 0.038354, -0.090947, 0.375279, 0.029256, 0.080923, 0.072624, 0.068559, 0.065963, 0.067667, 0.06706, 0.074564, 0.067109, 0.030173, 0.226894, 0.081059, 0.088614, 0.161225, 0.136645]"
CSc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1,"[-0.342536, -0.065039, -0.019544, -0.294913, 0.160347, -0.329753, 0.708063, -0.562545, -0.548277, 0.053444, -0.235901, -0.064246, 0.3851, -0.467014, -0.028872, -0.091218, -0.154171, 0.16529, -0.145191, -0.159942, -0.087046, 0.145265, 0.128911, 0.121105, 0.14782, 0.149338, 0.144115, 0.424447, 0.135214, 0.113002, 0.115013, 0.114208, 0.130301, 0.134957, 0.120269]"
O1C(O)C2(O)C(C3(C)C(C(C)(C)CCC3)CC2)C1OC,"[-0.394844, 0.337901, -0.585577, 0.239666, -0.560715, -0.187117, 0.160668, -0.390227, -0.076281, 0.203451, -0.380024, -0.388792, -0.17645, -0.118845, -0.18001, -0.148527, -0.215535, 0.337629, -0.290038, -0.126729, 0.035197, 0.391158, 0.376993, 0.099645, 0.105285, 0.108984, 0.103248, 0.053145, 0.10509, 0.100314, 0.101688, 0.106526, 0.100311, 0.105302, 0.070317, 0.073913, 0.068541, 0.063929, 0.074254, 0.078346, 0.080022, 0.074388, 0.086811, 0.08653, 0.02129, 0.080385, 0.087378, 0.101407]"
Clc1ccc(C(NC(=O)C(O)C(C)(C)C)C)cc1,"[-0.140928, 0.153011, -0.152449, -0.11705, 0.036472, 0.169833, -0.446409, 0.507312, -0.568646, 0.063196, -0.529396, 0.217596, -0.379886, -0.390935, -0.3914, -0.395834, -0.11782, -0.156849, 0.128439, 0.116417, 0.05002, 0.306815, 0.070922, 0.368521, 0.108729, 0.110862, 0.104602, 0.112821, 0.107417, 0.114989, 0.118081, 0.108439, 0.103487, 0.122556, 0.121616, 0.119022, 0.114394, 0.132033]"
CC(c1ccccc1)n1nc(C(C)(C)C)c2c1CCCC2N,"[-0.373446, 0.115351, 0.05086, -0.126421, -0.09345, -0.108615, -0.095013, -0.152087, 0.056813, -0.337297, 0.088279, 0.230962, -0.380294, -0.375671, -0.38053, -0.193461, 0.079356, -0.171659, -0.10985, -0.175007, 0.206923, -0.727919, 0.123502, 0.117566, 0.116967, 0.063881, 0.104682, 0.103865, 0.100401, 0.102626, 0.104234, 0.111303, 0.110629, 0.109213, 0.103796, 0.105957, 0.104066, 0.10024, 0.111223, 0.107973, 0.082511, 0.086271, 0.075891, 0.073945, 0.081302, 0.076647, 0.041514, 0.28721, 0.264761]"
O=c1n([C@@H]2O[C@H](CO)[C@@H](O)C=C2)cc(C)c(=O)[nH]1,"[-0.589637, 0.649182, -0.20878, 0.302549, -0.333452, 0.09129, 0.056208, -0.516038, 0.188695, -0.576299, -0.119066, -0.218356, 0.029356, -0.080155, -0.340027, 0.542415, -0.540771, -0.479776, 0.071232, 0.052385, 0.078229, 0.070036, 0.382309, 0.040579, 0.360292, 0.127019, 0.137201, 0.114558, 0.121057, 0.122621, 0.120274, 0.34487]"
COCCNC(=O)c1cn(C)c(=O)c2c1c1ccccc1n2C,"[-0.137402, -0.256298, 0.030098, 0.001507, -0.414688, 0.54541, -0.566874, -0.156971, -0.022346, -0.012344, -0.233651, 0.417553, -0.56024, -0.047929, -0.033976, -0.037179, -0.114492, -0.129857, -0.082414, -0.188636, 0.11528, 0.028109, -0.227396, 0.080715, 0.078608, 0.101518, 0.047904, 0.059392, 0.078476, 0.09279, 0.292928, 0.116105, 0.116955, 0.119045, 0.130273, 0.092317, 0.104354, 0.105141, 0.118122, 0.134488, 0.107633, 0.107974]"
CCC(N)c1c(C)nc2ccc(Br)cn12,"[-0.32314, -0.154857, 0.179292, -0.714657, -0.044903, 0.216708, -0.377879, -0.520173, 0.281761, -0.163549, -0.130366, 0.055543, -0.112992, -0.055474, 0.007605, 0.09961, 0.104075, 0.101369, 0.078127, 0.071543, 0.063776, 0.273686, 0.287826, 0.125391, 0.120936, 0.136539, 0.147618, 0.12946, 0.117124]"
O=c1n([C@@H]2O[C@@H]([C@H](O)C)[C@H](N=[N+]=[N-])C2)cc(C)c(=O)[nH]1,"[-0.586686, 0.63283, -0.199866, 0.312694, -0.31621, 0.093716, 0.24621, -0.571036, -0.420549, 0.123037, -0.318747, 0.400116, -0.257082, -0.284139, 0.022667, -0.089997, -0.342418, 0.543079, -0.549189, -0.481314, 0.057041, 0.060152, 0.03826, 0.378411, 0.124023, 0.120138, 0.120891, 0.070518, 0.12247, 0.12208, 0.122255, 0.122071, 0.119228, 0.120661, 0.344685]"
OCCNc1c(F)c(F)nc(N2CCCCC2)c1F,"[-0.549825, 0.089978, 3e-05, -0.330226, 0.088012, -0.000989, -0.116074, 0.31811, -0.148591, -0.491994, 0.224352, -0.154619, -0.009507, -0.142433, -0.117286, -0.145952, -0.017168, 0.009052, -0.120315, 0.380711, 0.052505, 0.048623, 0.074199, 0.075167, 0.27968, 0.078693, 0.058232, 0.073047, 0.078876, 0.065027, 0.064793, 0.076852, 0.082149, 0.070816, 0.056073]"
C=C[C@H]1CN(CC)CC[C@H]1CC(=C)C(=O)c1ccnc2ccccc12,"[-0.350541, -0.03405, -0.021059, -0.062381, -0.210792, 0.023868, -0.35318, -0.021182, -0.182018, 0.009396, -0.195544, 0.032509, -0.269932, 0.393519, -0.429997, -0.007895, -0.175412, 0.121669, -0.378344, 0.205424, -0.163827, -0.077981, -0.086758, -0.128329, -0.000853, 0.132452, 0.128485, 0.083331, 0.068565, 0.044579, 0.067171, 0.034876, 0.062794, 0.105985, 0.101255, 0.108049, 0.06787, 0.038843, 0.08226, 0.072477, 0.052085, 0.08967, 0.084944, 0.136727, 0.147443, 0.127866, 0.085993, 0.123998, 0.110751, 0.107632, 0.097589]"
CCN1C(=N)[C@H](c2ccc(Cl)c(Cl)c2)N=C1C,"[-0.357815, 0.047956, -0.209424, 0.384582, -0.708819, 0.025206, 0.090011, -0.114112, -0.134245, 0.087503, -0.107866, 0.099091, -0.105415, -0.202525, -0.51756, 0.412156, -0.425201, 0.113591, 0.117934, 0.106875, 0.071101, 0.07616, 0.316537, 0.103952, 0.116219, 0.132147, 0.137603, 0.147387, 0.152524, 0.14445]"
O=C1NN=C(CCc2ccc(-n3cncc3)cc2)CC1,"[-0.57166, 0.558566, -0.280851, -0.281422, 0.230216, -0.200721, -0.163878, 0.101909, -0.136851, -0.170642, 0.156113, 0.000335, 0.089399, -0.404728, -0.044956, -0.12957, -0.174472, -0.130946, -0.184741, -0.243253, 0.316057, 0.091672, 0.093445, 0.09023, 0.0858, 0.114311, 0.120881, 0.114788, 0.120234, 0.13265, 0.124008, 0.11778, 0.107481, 0.104821, 0.123591, 0.124404]"
Clc1cc(C2NC(=S)NC3=C2c2c(cccc2)C3=O)ccc1,"[-0.135385, 0.168118, -0.21478, 0.059255, 0.129046, -0.365156, 0.433765, -0.592138, -0.316658, 0.055022, -0.080443, 0.052566, -0.105435, -0.062072, -0.120228, -0.058694, -0.136179, 0.402525, -0.41249, -0.140037, -0.054835, -0.160521, 0.13078, 0.076078, 0.318103, 0.325831, 0.118826, 0.110262, 0.110046, 0.106553, 0.114069, 0.114388, 0.129817]"
CN(C(=O)NC1CCCc2c1cnn2CCO)c1ccccc1F,"[-0.212081, -0.206214, 0.627076, -0.597619, -0.486989, 0.180759, -0.190589, -0.10638, -0.177263, 0.080914, -0.139357, -0.057052, -0.353684, 0.121066, -0.102258, 0.097212, -0.539113, 0.066789, -0.139536, -0.112746, -0.080452, -0.225649, 0.213793, -0.144569, 0.12492, 0.105072, 0.098724, 0.286927, 0.06284, 0.090902, 0.082958, 0.077557, 0.078267, 0.094031, 0.089243, 0.121754, 0.098642, 0.093341, 0.055673, 0.06818, 0.372529, 0.128405, 0.107504, 0.109445, 0.137027]"
NCC(Cc1c(F)ccc(Br)c1F)C(=O)O,"[-0.683689, 0.059347, -0.176343, -0.143292, -0.127371, 0.261942, -0.143695, -0.232817, -0.081509, -0.028993, -0.094404, 0.232166, -0.125771, 0.64787, -0.51531, -0.552949, 0.291351, 0.275829, 0.07433, 0.079817, 0.081796, 0.106243, 0.104056, 0.146194, 0.13125, 0.413951]"
CNCc1c(C)noc1-c1c(C)cc(OC)cc1OC,"[-0.175326, -0.401694, 0.013242, -0.158619, 0.222795, -0.379793, -0.311589, -0.074422, 0.179993, -0.194584, 0.188435, -0.373775, -0.346384, 0.305802, -0.207576, -0.128435, -0.381052, 0.266555, -0.196118, -0.129529, 0.091692, 0.06536, 0.093466, 0.234614, 0.065515, 0.077576, 0.134254, 0.137525, 0.134565, 0.11934, 0.121018, 0.127166, 0.123562, 0.097984, 0.109196, 0.09646, 0.141658, 0.098841, 0.110285, 0.101996]"
O=c1onc(-c2cccs2)n1CC1(CO)COC1,"[-0.541993, 0.632154, -0.143604, -0.273019, 0.258073, -0.074005, -0.120783, -0.110161, -0.168779, 0.126764, -0.204275, -0.050389, 0.019862, 0.056368, -0.53622, -0.003178, -0.304689, 0.0112, 0.13762, 0.135603, 0.160819, 0.091192, 0.103856, 0.073554, 0.05939, 0.381908, 0.071351, 0.077977, 0.057715, 0.075691]"
O=S(=O)(NC(O)C(Cl)(Cl)Cl)c1ccccc1,"[-0.566686, 1.180662, -0.556447, -0.625871, 0.308762, -0.550704, 0.240425, -0.091464, -0.117385, -0.125229, -0.122661, -0.079564, -0.079209, -0.062689, -0.080877, -0.087966, 0.341053, 0.075907, 0.407615, 0.123809, 0.113829, 0.112321, 0.116989, 0.125381]"
Clc1cc(CCN2C(=O)N([C@@H]3[C@H](C)CCC3)C(=O)CC2=O)ccc1,"[-0.146408, 0.165591, -0.221194, 0.137089, -0.199404, -0.006122, -0.262347, 0.593744, -0.498207, -0.277021, 0.115022, 0.041448, -0.363751, -0.154443, -0.109679, -0.197865, 0.570807, -0.513121, -0.420578, 0.573107, -0.519048, -0.166578, -0.066085, -0.181656, 0.131473, 0.096964, 0.098303, 0.093754, 0.088312, 0.067706, 0.046827, 0.105931, 0.113723, 0.096388, 0.06783, 0.075104, 0.061802, 0.068697, 0.079398, 0.092789, 0.184755, 0.180409, 0.115265, 0.110982, 0.130285]"
NC1=NC(c2ccccn2)n2c(nc(=O)c3ccccc23)N1,"[-0.69249, 0.607476, -0.595656, 0.210106, 0.173071, -0.178624, -0.031567, -0.153175, 0.099424, -0.338539, -0.208521, 0.529769, -0.601716, 0.563567, -0.555066, -0.138811, -0.067153, -0.1208, -0.05211, -0.195799, 0.193923, -0.462714, 0.346947, 0.349589, 0.068186, 0.126971, 0.113894, 0.120385, 0.090704, 0.117828, 0.11093, 0.109982, 0.115823, 0.344164]"
S1c2c(cccc2)NC(=O)/C1=C/C(=O)N1CCCC1,"[0.00783, -0.037763, 0.195425, -0.196857, -0.084795, -0.108827, -0.120175, -0.400185, 0.542811, -0.543815, -0.064916, -0.223917, 0.510796, -0.557343, -0.17301, -0.015298, -0.130696, -0.142481, -0.011289, 0.129255, 0.109568, 0.108738, 0.120271, 0.333517, 0.155514, 0.057334, 0.074536, 0.077127, 0.080635, 0.078144, 0.082965, 0.064023, 0.082879]"
COc1cncc(N2CCN(C3Cc4ccccc4C3O)CC2)n1,"[-0.126819, -0.220213, 0.388554, -0.131451, -0.246931, -0.122854, 0.307053, -0.153233, -0.047512, -0.048157, -0.250375, 0.049976, -0.222772, 0.072515, -0.15601, -0.097326, -0.11492, -0.125369, -0.007156, 0.164071, -0.562499, -0.053666, -0.035256, -0.468436, 0.100114, 0.099711, 0.109678, 0.11243, 0.097948, 0.064949, 0.093865, 0.064171, 0.087954, 0.061964, 0.100903, 0.09886, 0.111254, 0.1018, 0.103727, 0.110642, 0.032927, 0.366254, 0.053455, 0.082439, 0.08163, 0.072107]"
NCc1nsc(-c2cccc(Br)c2)n1,"[-0.663936, -0.011171, 0.369986, -0.431772, 0.147508, 0.168692, 0.05686, -0.113057, -0.063472, -0.128253, 0.12255, -0.124483, -0.168735, -0.415767, 0.286425, 0.284115, 0.095129, 0.095986, 0.121406, 0.116827, 0.127513, 0.127651]"
COc1ccc(C=C(C)CN[C@H]2CCN(C(C)C)C2=O)cc1,"[-0.135748, -0.21894, 0.252619, -0.247955, -0.112671, 0.090199, -0.228208, 0.127574, -0.374377, -0.028, -0.428782, 0.049572, -0.190155, -0.023289, -0.206214, 0.231923, -0.394253, -0.394379, 0.466553, -0.549932, -0.127381, -0.220927, 0.095488, 0.095429, 0.10849, 0.118213, 0.105359, 0.096118, 0.117039, 0.116265, 0.111463, 0.073725, 0.049552, 0.237851, 0.057838, 0.083587, 0.092051, 0.063937, 0.071228, 0.045405, 0.11799, 0.108458, 0.119049, 0.108323, 0.112566, 0.120692, 0.108209, 0.128449]"
Cc1cnc(=O)n(Cc2nc(N)ccc2Cl)c1,"[-0.362299, 0.007174, 0.144955, -0.472373, 0.600297, -0.57861, -0.098987, -0.092684, 0.184729, -0.46806, 0.455478, -0.683638, -0.254281, -0.079467, 0.00743, -0.092501, 0.012976, 0.120697, 0.123306, 0.119698, 0.096465, 0.126296, 0.10986, 0.339761, 0.348962, 0.13581, 0.129307, 0.119701]"
S1C(c2cc(F)cc(F)c2)c2c(n[nH]c2C)NC(=O)C1,"[-0.090036, -0.005842, 0.139448, -0.303753, 0.345529, -0.155097, -0.370815, 0.346921, -0.160653, -0.315262, -0.204802, 0.268826, -0.378271, -0.149572, 0.208627, -0.387491, -0.434166, 0.592412, -0.558241, -0.293602, 0.08738, 0.139537, 0.175584, 0.148105, 0.315077, 0.132954, 0.134042, 0.139515, 0.329052, 0.16036, 0.144236]"
COc1cc(Br)c(OC)c2c1CC(C)NC2C,"[-0.129793, -0.194106, 0.20697, -0.286748, 0.017724, -0.101795, 0.127979, -0.226347, -0.13354, -0.059766, -0.023103, -0.207708, 0.210658, -0.384974, -0.493719, 0.188283, -0.394629, 0.09765, 0.09641, 0.110419, 0.127555, 0.084839, 0.095995, 0.101129, 0.094189, 0.090747, 0.017019, 0.109305, 0.10808, 0.114418, 0.25, 0.053016, 0.113679, 0.110997, 0.10917]"
Cc1ccc(S(=O)(=O)n2ccn(C(=O)CC3CCCC3)c2=O)cc1,"[-0.38839, 0.203458, -0.155825, -0.035906, -0.140593, 1.152867, -0.537212, -0.545834, -0.321295, -0.055234, -0.111637, -0.200269, 0.572014, -0.482593, -0.314558, 0.062393, -0.160987, -0.116756, -0.114668, -0.157509, 0.614958, -0.537963, -0.065528, -0.15994, 0.127056, 0.12536, 0.130867, 0.124792, 0.12388, 0.153195, 0.142519, 0.114653, 0.125878, 0.0557, 0.069369, 0.070891, 0.0612, 0.062114, 0.062258, 0.06057, 0.074197, 0.067221, 0.122666, 0.12262]"
S=C1N(c2ccccc2)NC(CCc2ccccc2)(C)N1,"[-0.546265, 0.366056, -0.066258, 0.160837, -0.168842, -0.083729, -0.111358, -0.083976, -0.176805, -0.372648, 0.415252, -0.23887, -0.156613, 0.10819, -0.16252, -0.093238, -0.114638, -0.092356, -0.160724, -0.441578, -0.418249, 0.116752, 0.108231, 0.101704, 0.105351, 0.114313, 0.261848, 0.103359, 0.099057, 0.086741, 0.085608, 0.109047, 0.103775, 0.103872, 0.102784, 0.10729, 0.134386, 0.130036, 0.129545, 0.334633]"
CC(Sc1ccccc1F)C(=O)c1c(N)n(C)c(=O)n(C)c1=O,"[-0.339635, -0.051758, -0.108897, -0.072717, -0.083349, -0.111073, -0.050062, -0.225507, 0.262745, -0.156936, 0.450574, -0.486482, -0.437579, 0.447478, -0.620113, -0.171903, -0.215969, 0.578501, -0.557572, -0.198507, -0.197732, 0.505399, -0.521856, 0.11306, 0.125432, 0.116236, 0.108478, 0.119014, 0.109451, 0.110852, 0.139632, 0.349657, 0.348327, 0.117135, 0.118866, 0.142034, 0.103305, 0.119583, 0.121888]"
COC1C=CCC(C#N)(c2ccccc2)C1(C#N)C#N,"[-0.13926, -0.240168, 0.160139, -0.184808, -0.061021, -0.177707, 0.064927, 0.243411, -0.394455, 0.041291, -0.13647, -0.076395, -0.091196, -0.07831, -0.126845, -0.006694, 0.255648, -0.367068, 0.273018, -0.371313, 0.094802, 0.090538, 0.117028, 0.065054, 0.135924, 0.120913, 0.118237, 0.120822, 0.101003, 0.113603, 0.110867, 0.112471, 0.112015]"
O=C1C(c2cc(OC)c(OC)cc2)=C(N)N(c2ccccc2)C1C,"[-0.514274, 0.381022, -0.32586, 0.120494, -0.253606, 0.160518, -0.197661, -0.124925, 0.127848, -0.194044, -0.13208, -0.222186, -0.178836, 0.388411, -0.633108, -0.248668, 0.184138, -0.186655, -0.080629, -0.114286, -0.080942, -0.173875, 0.063995, -0.361656, 0.132377, 0.091261, 0.089415, 0.090718, 0.096023, 0.09291, 0.107078, 0.119709, 0.104793, 0.344529, 0.3424, 0.121852, 0.107568, 0.106518, 0.104704, 0.118488, 0.081292, 0.120865, 0.108292, 0.116074]"
O=C(Oc1occ(OC(=O)c2ccccc2)c(=O)c1)c1ccccc1,"[-0.48127, 0.595957, -0.306292, 0.468425, -0.151852, 0.017741, 0.056874, -0.230186, 0.575559, -0.500204, -0.06979, -0.088635, -0.100322, -0.066886, -0.096454, -0.083076, 0.410869, -0.493391, -0.429363, -0.07754, -0.078522, -0.095966, -0.063274, -0.095478, -0.084923, 0.140579, 0.116367, 0.112057, 0.10846, 0.112825, 0.113866, 0.188769, 0.11603, 0.114789, 0.111161, 0.113802, 0.119294]"
CCN(C(=O)c1sc(C)nc1C)c1ccc(Br)cn1,"[-0.352131, 0.030155, -0.220449, 0.525602, -0.506745, -0.226249, 0.031497, 0.275551, -0.399598, -0.420466, 0.265895, -0.387848, 0.33807, -0.191397, -0.075234, 0.04469, -0.125021, 0.050401, -0.352583, 0.111367, 0.120034, 0.100684, 0.078025, 0.070229, 0.14351, 0.144752, 0.1491, 0.125855, 0.136939, 0.138168, 0.142933, 0.132237, 0.102027]"
O1c2c(cc(C#N)cc2)[C@H](N(c2ccccc2)CC#N)[C@@H](O)C1(C)C,"[-0.270283, 0.247219, -0.085366, -0.114297, 0.018402, 0.275945, -0.45932, -0.083864, -0.196359, 0.040819, -0.21471, 0.182488, -0.177757, -0.077216, -0.123985, -0.078513, -0.186138, -0.066716, 0.315562, -0.447404, 0.108172, -0.516485, 0.316904, -0.423324, -0.424841, 0.126923, 0.124333, 0.139631, 0.09145, 0.117206, 0.102078, 0.103014, 0.10413, 0.108178, 0.123933, 0.100872, 0.052635, 0.374323, 0.125686, 0.134048, 0.124124, 0.12373, 0.131329, 0.133447]"
Cn1cc(C(=O)Nc2ccccc2C(=O)O)c(Br)n1,"[-0.256425, 0.237131, -0.079244, -0.199509, 0.581429, -0.551958, -0.425573, 0.2369, -0.188784, -0.043352, -0.122693, -0.068489, -0.178637, 0.655881, -0.551251, -0.534877, 0.145915, -0.044149, -0.354816, 0.134034, 0.134715, 0.127756, 0.152144, 0.311363, 0.117249, 0.113336, 0.112694, 0.114912, 0.424297]"
Clc1cc2n3c(nnc3CCl)n(CC)c(=O)c2cc1,"[-0.102007, 0.19315, -0.247865, 0.216382, -0.133477, 0.354266, -0.342212, -0.27387, 0.248191, -0.116487, -0.132271, -0.188544, 0.04941, -0.35303, 0.485606, -0.518252, -0.138317, -0.038017, -0.164645, 0.134765, 0.134195, 0.133943, 0.084455, 0.093486, 0.12356, 0.11554, 0.111834, 0.131104, 0.139104]"
O=C1c2ccccc2C2(O)Nc3[nH]c(=O)[nH]c(=O)c3C12O,"[-0.416458, 0.363145, -0.059883, -0.068757, -0.090778, -0.062245, -0.123262, -0.046433, 0.368301, -0.549461, -0.468254, 0.418981, -0.448856, 0.705276, -0.613575, -0.501662, 0.579659, -0.547653, -0.380905, 0.171639, -0.51931, 0.121156, 0.114811, 0.113631, 0.11623, 0.405109, 0.336594, 0.360682, 0.345871, 0.376409]"
CC(C)(NS(N)(=O)=O)c1ccc2c(c1)OCCO2,"[-0.413218, 0.350581, -0.423888, -0.604386, 1.367841, -0.812216, -0.629318, -0.598422, 0.01925, -0.141397, -0.194968, 0.135359, 0.143387, -0.24093, -0.24183, 0.016761, 0.014428, -0.241962, 0.120813, 0.120005, 0.123521, 0.1231, 0.125748, 0.12156, 0.312002, 0.366978, 0.360971, 0.106984, 0.134731, 0.13536, 0.09539, 0.075286, 0.094987, 0.077492]"
CCC(O)c1ccc(N(C)C)nc1S(N)(=O)=O,"[-0.325473, -0.134077, 0.213712, -0.589081, -0.023174, -0.054697, -0.210142, 0.331028, -0.097558, -0.224637, -0.223889, -0.381125, 0.009084, 1.211974, -0.784182, -0.595326, -0.576263, 0.103094, 0.093839, 0.103751, 0.087529, 0.07698, 0.033002, 0.367827, 0.117162, 0.124909, 0.116174, 0.105934, 0.09547, 0.109564, 0.106527, 0.097552, 0.355234, 0.359277]"
CC(C)Oc1c(N(C)CCO)c2cc(Cl)ccc2oc1=O,"[-0.392669, 0.284111, -0.406012, -0.255, -0.01902, 0.10449, -0.108467, -0.223845, -0.087813, 0.099506, -0.550628, -0.071791, -0.172644, 0.141192, -0.137492, -0.128157, -0.17782, 0.240412, -0.246976, 0.507515, -0.509666, 0.119478, 0.116422, 0.118091, 0.0396, 0.114154, 0.109414, 0.129582, 0.104243, 0.118534, 0.09883, 0.06309, 0.089318, 0.045208, 0.065965, 0.372434, 0.128127, 0.131378, 0.146906]"
Cc1cc2c(=O)n(-c3ccccc3)c(=O)n(CCCC(=O)O)c2s1,"[-0.360533, 0.092983, -0.18333, -0.18197, 0.514746, -0.508139, -0.276696, 0.194162, -0.161745, -0.084284, -0.099708, -0.089784, -0.153596, 0.589336, -0.5476, -0.148127, -0.013817, -0.138003, -0.297961, 0.695481, -0.539046, -0.548664, 0.113998, 0.005507, 0.126699, 0.126831, 0.140847, 0.14313, 0.128142, 0.104998, 0.102764, 0.108028, 0.125218, 0.104748, 0.083635, 0.108111, 0.067338, 0.131973, 0.121516, 0.402813]"
O=C(NO)/C=C/C(=C/C1(C)C(=O)c2c(cccc2)C1)C,"[-0.55646, 0.545445, -0.272232, -0.397097, -0.271472, -0.03161, 0.130506, -0.191681, 0.100206, -0.370382, 0.40218, -0.460364, -0.101165, 0.113778, -0.153516, -0.059904, -0.114083, -0.072134, -0.236959, -0.371648, 0.289124, 0.369837, 0.121462, 0.11399, 0.093722, 0.119243, 0.116267, 0.11907, 0.117185, 0.104384, 0.110884, 0.111491, 0.107894, 0.105789, 0.117365, 0.126744, 0.124141]"
CNS(=O)(=O)CC(=O)NC1(C)CCc2ccccc2C1,"[-0.147259, -0.511899, 1.229161, -0.599244, -0.611424, -0.457019, 0.59985, -0.544544, -0.461922, 0.332073, -0.415278, -0.210121, -0.155156, 0.051856, -0.155374, -0.105918, -0.107663, -0.155864, 0.066703, -0.246409, 0.085726, 0.117144, 0.105968, 0.294484, 0.18327, 0.178866, 0.304856, 0.126941, 0.121801, 0.120186, 0.09685, 0.08556, 0.091271, 0.084637, 0.105863, 0.100895, 0.101225, 0.104931, 0.095407, 0.09957]"
COc1ccc2oc(C)c(-c3nnc(CCN)o3)c2c1,"[-0.13375, -0.211552, 0.253185, -0.236263, -0.162079, 0.163458, -0.200573, 0.31893, -0.418799, -0.223199, 0.368336, -0.298374, -0.328481, 0.373384, -0.274068, 0.082592, -0.687741, -0.233257, 0.017432, -0.243915, 0.094958, 0.095627, 0.109756, 0.119658, 0.137184, 0.14978, 0.145584, 0.145541, 0.122977, 0.125378, 0.056724, 0.072472, 0.277521, 0.288072, 0.133504]"
O=c1n([C@@H]2O[C@H](CN=[N+]=[N-])[C@@H](O)C2)cc(CN=[N+]=[N-])c(=O)[nH]1,"[-0.57688, 0.648877, -0.219218, 0.307603, -0.322379, 0.102736, -0.071276, -0.281289, 0.390943, -0.254147, 0.209405, -0.566564, -0.286556, 0.070667, -0.178176, 3.2e-05, -0.293098, 0.387783, -0.256979, 0.548204, -0.541865, -0.480122, 0.071746, 0.063293, 0.101391, 0.072072, 0.041772, 0.382059, 0.123426, 0.139415, 0.108651, 0.099612, 0.100272, 0.358594]"
c1ccc2c(c1)ccc1oc3nc(=[N+]4CCCC4)sc-3cc21,"[-0.081995, -0.066274, -0.145019, 0.049694, 0.055855, -0.123419, -0.063977, -0.201285, 0.246922, -0.130117, 0.429623, -0.465693, 0.279753, -0.007259, -0.017903, -0.140004, -0.134929, -0.032329, 0.052427, -0.090605, -0.025643, -0.049728, 0.118723, 0.117805, 0.11501, 0.116854, 0.130466, 0.157221, 0.096833, 0.095334, 0.08884, 0.101318, 0.099625, 0.090021, 0.091731, 0.094554, 0.147567]"
CC1=Nc2ccccc2Nc2c1c(=O)[nH]c1ccccc21,"[-0.420649, 0.372764, -0.417337, 0.140589, -0.152464, -0.11005, -0.096825, -0.191524, 0.144097, -0.366495, 0.248689, -0.290471, 0.540599, -0.566193, -0.399212, 0.238669, -0.204888, -0.059063, -0.127585, -0.104837, -0.09446, 0.125786, 0.130308, 0.143889, 0.118103, 0.107884, 0.107601, 0.117652, 0.279171, 0.321971, 0.129453, 0.113639, 0.112828, 0.108362]"
Cc1[nH]c2c(C)c(Cl)ccc2c1C(CN)N(C)C,"[-0.388064, 0.228954, -0.355389, 0.111029, 0.011677, -0.350013, 0.078891, -0.14652, -0.191604, -0.129008, -0.033904, -0.152063, 0.076665, 0.008311, -0.682894, -0.155085, -0.232057, -0.222601, 0.126463, 0.124588, 0.122282, 0.319866, 0.120627, 0.1211, 0.117303, 0.11953, 0.105137, 0.035489, 0.065607, 0.063762, 0.277563, 0.272888, 0.074944, 0.095942, 0.100995, 0.07492, 0.09066, 0.094008]"
Cc1csc(C(C#N)C(=O)Cn2cc(Cl)c(=O)[nH]c2=O)n1,"[-0.391369, 0.292001, -0.287021, 0.09862, 0.146584, -0.163523, 0.308795, -0.415684, 0.46239, -0.397509, -0.158045, -0.121055, 0.029209, -0.087542, -0.076482, 0.53715, -0.526444, -0.461341, 0.641791, -0.571343, -0.390863, 0.132243, 0.133499, 0.134591, 0.175917, 0.168986, 0.144784, 0.136123, 0.145359, 0.360178]"
N[C@@H]1Cc2c3n(c4ccccc24)C(=O)C[C@H]2CCC[C@@H]1[C@@H]32,"[-0.732936, 0.183698, -0.18545, -0.060667, 0.07346, -0.160513, 0.129338, -0.177545, -0.106198, -0.118256, -0.134026, -0.019506, 0.554704, -0.519581, -0.304032, 0.033322, -0.155363, -0.120093, -0.161913, -0.052884, -0.06752, 0.285623, 0.286163, 0.042706, 0.095953, 0.089511, 0.124963, 0.101481, 0.101212, 0.107422, 0.125185, 0.1254, 0.056693, 0.071768, 0.075506, 0.070377, 0.065891, 0.068318, 0.078583, 0.055819, 0.073388]"
CSc1nnc2c(n1)OC(C)(C)N(C(C)=O)c1ccccc1-2,"[-0.354407, -0.005867, 0.309916, -0.258633, -0.108328, 0.000422, 0.400403, -0.431848, -0.285532, 0.494287, -0.450889, -0.43842, -0.337658, 0.61015, -0.482658, -0.520803, 0.143288, -0.16406, -0.079481, -0.092921, -0.109625, -0.024192, 0.140999, 0.156616, 0.141148, 0.147249, 0.129326, 0.147094, 0.13665, 0.127593, 0.143562, 0.151998, 0.153513, 0.151825, 0.126875, 0.11069, 0.113447, 0.108271]"
O=C1OC2(OC(=O)c3ccccc32)c2ccccc21,"[-0.486735, 0.584388, -0.340461, 0.385415, -0.341237, 0.587086, -0.486899, -0.102721, -0.061212, -0.090578, -0.059375, -0.098761, -0.024008, -0.028766, -0.098027, -0.060581, -0.090075, -0.056971, -0.097473, 0.126773, 0.117101, 0.116841, 0.124236, 0.126211, 0.116774, 0.117138, 0.121917]"
CCC(C)c1c(N)n(S(=O)(=O)c2ccc(C)cc2)oc1=O,"[-0.327056, -0.10871, 0.117029, -0.366812, -0.321396, 0.369323, -0.616017, -0.216699, 1.107846, -0.559045, -0.53802, -0.12769, -0.048241, -0.150709, 0.207125, -0.38598, -0.152496, -0.058565, -0.230415, 0.531407, -0.530236, 0.094459, 0.1012, 0.098819, 0.063204, 0.078068, 0.048202, 0.115607, 0.106465, 0.105712, 0.346972, 0.350957, 0.12948, 0.126379, 0.133459, 0.126345, 0.127697, 0.125786, 0.126548]"
O=CCCCC=Nc1c(O)cc(S(=O)(=O)O)c2ccccc12,"[-0.480039, 0.40783, -0.235112, -0.120722, -0.187058, 0.209259, -0.355801, 0.05088, 0.240238, -0.474837, -0.172676, -0.159206, 1.291065, -0.618891, -0.619275, -0.624975, 0.057309, -0.147138, -0.091155, -0.088893, -0.133475, 0.01818, 0.039927, 0.127695, 0.120323, 0.088688, 0.081246, 0.109038, 0.102941, 0.082118, 0.397714, 0.152304, 0.484005, 0.108705, 0.11762, 0.117822, 0.104346]"
OCc1c(Br)cccc1I,"[-0.543058, 0.094344, 0.010315, 0.083184, -0.114034, -0.140127, -0.054836, -0.126322, 0.030487, -0.084424, 0.378403, 0.048432, 0.052336, 0.125475, 0.119223, 0.1206]"
O=C(c1c(-c2ccccc2)nc2sccn2c1=O)N1CCCC1,"[-0.551851, 0.507532, -0.308336, 0.250352, 0.030697, -0.118549, -0.094923, -0.091276, -0.088247, -0.114567, -0.454209, 0.28836, 0.096309, -0.210838, 0.009141, -0.101956, 0.503825, -0.523132, -0.179457, -0.018923, -0.136771, -0.137535, -0.010088, 0.112915, 0.106811, 0.104662, 0.107692, 0.11982, 0.180187, 0.144206, 0.070499, 0.065124, 0.065264, 0.078319, 0.073926, 0.075847, 0.084686, 0.064486]"
CC(=O)N1CC(Br)=Nc2c1c(=O)n(C)c(=O)n2C,"[-0.482479, 0.589251, -0.516999, -0.170915, -0.110951, 0.303777, -0.077449, -0.359914, 0.265941, -0.128302, 0.466216, -0.515107, -0.191583, -0.19636, 0.569961, -0.567726, -0.120567, -0.204399, 0.166231, 0.147049, 0.158376, 0.119637, 0.126074, 0.1213, 0.116117, 0.126576, 0.11548, 0.132324, 0.118444]"
Cc1c(C(CN)C2CCCC2)c2cccc(F)c2n1C,"[-0.385176, 0.141486, -0.135727, -0.04261, 0.042761, -0.694897, 0.014236, -0.162686, -0.116608, -0.11639, -0.158247, -0.013978, -0.161542, -0.102533, -0.262686, 0.217431, -0.157612, -0.02527, -0.00661, -0.217996, 0.12506, 0.126676, 0.125868, 0.058734, 0.056754, 0.058847, 0.281738, 0.274372, 0.041879, 0.070495, 0.067047, 0.059212, 0.061621, 0.058433, 0.06157, 0.07004, 0.066785, 0.102955, 0.104104, 0.13458, 0.108206, 0.110006, 0.119673]"
NCCCn1ccc2cccc(Br)c12,"[-0.695541, 0.075258, -0.172338, -0.023771, -0.020156, -0.04325, -0.279637, 0.038707, -0.142862, -0.108247, -0.165567, 0.031929, -0.126017, 0.060385, 0.280211, 0.280569, 0.034223, 0.053796, 0.096702, 0.082997, 0.071954, 0.071265, 0.119712, 0.140015, 0.114426, 0.105667, 0.11957]"
NCCOc1nonc1-c1ccc(Br)cc1,"[-0.694186, 0.040638, 0.039071, -0.205662, 0.289473, -0.328519, 0.074093, -0.215836, 0.048936, 0.057284, -0.100166, -0.134014, 0.120414, -0.130495, -0.134722, -0.090836, 0.288106, 0.295164, 0.049206, 0.076663, 0.081359, 0.078756, 0.115872, 0.128655, 0.130565, 0.12018]"
S(=O)(=O)(N(c1ccc(OC)cc1)CC1OC1)c1ccccc1,"[1.112598, -0.554629, -0.569152, -0.340834, 0.148659, -0.145763, -0.200673, 0.260507, -0.216519, -0.131886, -0.232301, -0.128314, -0.06089, 0.106386, -0.29189, -0.097, -0.107741, -0.077759, -0.089857, -0.069466, -0.090083, -0.079293, 0.127965, 0.130179, 0.109589, 0.096069, 0.096542, 0.121402, 0.118635, 0.108789, 0.08463, 0.074056, 0.100812, 0.108562, 0.115024, 0.116365, 0.111586, 0.115088, 0.120607]"
CS(=O)(=O)Nc1ccccc1I,"[-0.533607, 1.273521, -0.58062, -0.590506, -0.575373, 0.2241, -0.177071, -0.07783, -0.095194, -0.11338, -0.028964, -0.089515, 0.188266, 0.184284, 0.193716, 0.326277, 0.133027, 0.111149, 0.109833, 0.117886]"
CCOc1ccc2ccccc2c1C(=O)N1Cc2cncnc2C1,"[-0.373787, 0.115981, -0.248726, 0.245991, -0.219665, -0.108254, 0.049155, -0.135889, -0.109889, -0.089817, -0.142782, 0.066412, -0.217296, 0.509622, -0.551647, -0.176579, -0.051453, -0.033093, 0.093579, -0.37687, 0.250476, -0.400371, 0.249234, -0.089219, 0.112614, 0.12049, 0.123476, 0.074908, 0.056577, 0.125508, 0.115367, 0.106296, 0.103893, 0.107738, 0.105431, 0.089953, 0.09213, 0.104616, 0.085501, 0.112558, 0.107831]"
S(c1oc(-c2ccncc2)nn1)C(C(=O)OCC)C(=O)C,"[0.045814, 0.286057, -0.195306, 0.3198, 0.043692, -0.16137, 0.101273, -0.336849, 0.102882, -0.152825, -0.262237, -0.281212, -0.261475, 0.608596, -0.503031, -0.278798, 0.12716, -0.36926, 0.542457, -0.460546, -0.471286, 0.129707, 0.092475, 0.091261, 0.128687, 0.153864, 0.070592, 0.070691, 0.117805, 0.121529, 0.120039, 0.149342, 0.147621, 0.162849]"
NC1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O,"[-0.718557, 0.213748, -0.406113, 0.214973, 0.02516, -0.123119, -0.094422, -0.093133, -0.094199, -0.117559, -0.064923, -0.094273, -0.105468, -0.063048, -0.174771, 0.148159, -0.168158, -0.227201, 0.762565, -0.257325, -0.244842, -0.242408, 0.450985, -0.478651, 0.306256, 0.289435, 0.065815, 0.105807, 0.107526, 0.10512, 0.108087, 0.110805, 0.110298, 0.113883, 0.114128, 0.118814, 0.148239, 0.148366]"
CC(C)n1c(=O)ccc2cc(C(=O)O)cc(Br)c12,"[-0.401629, 0.228161, -0.391282, -0.188918, 0.515945, -0.517221, -0.24483, -0.055194, 0.023097, -0.112815, -0.091885, 0.650803, -0.522154, -0.546535, -0.140017, 0.018486, -0.067318, 0.134125, 0.116645, 0.105674, 0.126268, 0.046206, 0.123883, 0.114958, 0.125012, 0.149452, 0.131239, 0.126828, 0.417114, 0.1259]"
O=C1C2=C[C@H](C1=C)C[C@H](O)C(=O)[C@@]1(C)[C@@H](C(C)(C)CCC1)C[C@H]2O,"[-0.450569, 0.390363, -0.083863, -0.125064, 0.011738, -0.001288, -0.317, -0.218287, 0.143522, -0.543865, 0.355386, -0.453211, 0.065372, -0.38902, -0.052577, 0.201339, -0.388452, -0.38944, -0.177749, -0.117097, -0.158748, -0.228571, 0.245009, -0.551927, 0.137466, 0.06119, 0.14459, 0.139651, 0.102422, 0.101281, 0.069875, 0.37229, 0.122124, 0.10977, 0.115422, 0.056462, 0.113271, 0.111442, 0.104688, 0.113176, 0.102302, 0.108463, 0.073265, 0.075872, 0.076755, 0.072914, 0.081917, 0.081292, 0.090759, 0.081155, 0.042771, 0.371419]"
CCOC(=O)c1cc(-n2cnnc2)c(C)c(-n2cnnc2)c1,"[-0.364668, 0.125416, -0.278648, 0.565053, -0.523099, -0.028811, -0.15525, 0.114564, -0.027274, 0.073632, -0.259347, -0.264183, 0.077127, 0.050547, -0.374974, 0.11405, -0.027439, 0.075073, -0.263409, -0.260534, 0.069294, -0.16519, 0.11616, 0.115821, 0.11955, 0.0694, 0.066341, 0.136612, 0.140593, 0.137872, 0.135217, 0.134785, 0.134222, 0.139768, 0.144975, 0.136754]"
FC(F)(F)c1[n+](=O)c2c(n(O)c1C(=O)C)cccc2,"[-0.21664, 0.759885, -0.21169, -0.227453, -0.168121, 0.37873, -0.278516, 0.048354, 0.112012, 0.196089, -0.348462, 0.072561, 0.494147, -0.367483, -0.495816, -0.151395, -0.004836, -0.042663, -0.097508, 0.415177, 0.191539, 0.163606, 0.194104, 0.149135, 0.140942, 0.142205, 0.152095]"
OC12CC3CC(CC(C3)N1CCc1ccc(F)cc1)C2,"[-0.595475, 0.430436, -0.265826, 0.056414, -0.198125, 0.058052, -0.215992, 0.135568, -0.222237, -0.325357, -0.02151, -0.193121, 0.091047, -0.120239, -0.232881, 0.291108, -0.173049, -0.232784, -0.117555, -0.284808, 0.38327, 0.097085, 0.095549, 0.048888, 0.073167, 0.074119, 0.048728, 0.078009, 0.07908, 0.046444, 0.081638, 0.074903, 0.069748, 0.044021, 0.083252, 0.083288, 0.108539, 0.138555, 0.138026, 0.107849, 0.087767, 0.094407]"
CCOC(=O)C(=CN=C(N)Nc1nc2ccccc2o1)C(=O)OCC,"[-0.36525, 0.126802, -0.301265, 0.584759, -0.581696, -0.345235, 0.166846, -0.534591, 0.625636, -0.6533, -0.450286, 0.554282, -0.532035, 0.136758, -0.159322, -0.115489, -0.098815, -0.194397, 0.17293, -0.238016, 0.645702, -0.558559, -0.30784, 0.127751, -0.370996, 0.118035, 0.114544, 0.115276, 0.064958, 0.064758, 0.085373, 0.357585, 0.373773, 0.368756, 0.131472, 0.116018, 0.11621, 0.14874, 0.073281, 0.064765, 0.12218, 0.115828, 0.114075]"
ON=C(c1ccc(-c2n(C)c(C#N)cc2)cc1)CC,"[-0.375492, -0.224953, 0.177912, 0.031773, -0.122318, -0.119792, 0.037117, 0.101384, 0.031911, -0.227928, 0.031651, 0.250132, -0.454528, -0.18642, -0.246063, -0.128265, -0.122812, -0.134319, -0.3118, 0.382125, 0.113437, 0.114692, 0.118475, 0.124391, 0.125271, 0.145972, 0.146408, 0.116516, 0.111452, 0.086394, 0.096253, 0.106139, 0.105801, 0.099482]"
FC(F)(F)C1(c2ccc(OC)cc2)N(C)C(=O)N(C)C(=O)N1,"[-0.223402, 0.660266, -0.229833, -0.227456, 0.167057, -0.033336, -0.095092, -0.229485, 0.270922, -0.20911, -0.133452, -0.206291, -0.084978, -0.243489, -0.209762, 0.589372, -0.542333, -0.234562, -0.196354, 0.657446, -0.574183, -0.52468, 0.110163, 0.121543, 0.09902, 0.098937, 0.112233, 0.133963, 0.117844, 0.109417, 0.124081, 0.119409, 0.121417, 0.11144, 0.124449, 0.34882]"
CC(C)C1(C)CN(CC(N)=O)c2cc(N)ccc2N1C,"[-0.364456, 0.057958, -0.361605, 0.206941, -0.405456, -0.11635, -0.138091, -0.167408, 0.629476, -0.700072, -0.574029, 0.116423, -0.337363, 0.294861, -0.690787, -0.261665, -0.172015, 0.06484, -0.178461, -0.214432, 0.103028, 0.107063, 0.09785, 0.051845, 0.10352, 0.106845, 0.104949, 0.112065, 0.116248, 0.12112, 0.073874, 0.069706, 0.111789, 0.082404, 0.33722, 0.348781, 0.12031, 0.322677, 0.313951, 0.114818, 0.106609, 0.087061, 0.103883, 0.094072]"
O=C(OCC)C(n1c2c(cc1C)C(=O)CC(C)(C)C2)CO,"[-0.517418, 0.558034, -0.26375, 0.124908, -0.361174, -0.067476, -0.074441, 0.143481, -0.177141, -0.275866, 0.173816, -0.388967, 0.470927, -0.520629, -0.313381, 0.254076, -0.388901, -0.386951, -0.246544, 0.073504, -0.544206, 0.071309, 0.067699, 0.118817, 0.11806, 0.117313, 0.114819, 0.139092, 0.123465, 0.118478, 0.144333, 0.108758, 0.114574, 0.111735, 0.10676, 0.109214, 0.108786, 0.104959, 0.112906, 0.099314, 0.102742, 0.088012, 0.059, 0.367951]"
CCn1nc(C)c2ncnc(N3CC(C)OC(C)C3)c12,"[-0.353458, 0.00679, 0.115569, -0.338097, 0.177776, -0.374182, 0.099125, -0.390485, 0.241096, -0.433013, 0.316706, -0.199949, -0.108488, 0.21842, -0.394784, -0.326684, 0.220077, -0.394862, -0.10409, -0.069643, 0.10277, 0.116761, 0.118901, 0.09353, 0.067453, 0.130669, 0.130709, 0.131521, 0.078519, 0.086961, 0.084354, 0.03042, 0.120586, 0.120437, 0.118667, 0.03242, 0.119355, 0.120326, 0.11916, 0.095451, 0.073208]"
Cc1c(OCCCO)ccnc1CS(=O)c1nc2ccccc2[nH]1,"[-0.35719, -0.017382, 0.243732, -0.219231, 0.069236, -0.211545, 0.12564, -0.557426, -0.296863, 0.120853, -0.417244, 0.215708, -0.309662, 0.561146, -0.584087, 0.204809, -0.458269, 0.14951, -0.158434, -0.115597, -0.100994, -0.188762, 0.147287, -0.316536, 0.127709, 0.119865, 0.118618, 0.064028, 0.070569, 0.093445, 0.091962, 0.0645, 0.037532, 0.367555, 0.130747, 0.086348, 0.147137, 0.139355, 0.126415, 0.107078, 0.10729, 0.124704, 0.34644]"
S(=O)(=O)(N(C(=O)NC(=O)NC1C2CC3CC1CC(C2)C3)C)C,"[1.253683, -0.572115, -0.581409, -0.336508, 0.660375, -0.57407, -0.526718, 0.705908, -0.608602, -0.483301, 0.121688, -0.017744, -0.18451, 0.041896, -0.187566, -0.01776, -0.190572, 0.041589, -0.18716, -0.191309, -0.204409, -0.530849, 0.324657, 0.286751, 0.054502, 0.059926, 0.07785, 0.072207, 0.046186, 0.07687, 0.07188, 0.059707, 0.074759, 0.073851, 0.046785, 0.07328, 0.07278, 0.070078, 0.068697, 0.137672, 0.11351, 0.121927, 0.196724, 0.195129, 0.19374]"
CC(C)N1CCC2(C=C(C(=O)N(C)C)c3ccccc32)CC1,"[-0.38563, 0.20413, -0.387432, -0.260479, -0.015926, -0.186557, 0.124372, -0.172468, -0.080523, 0.480274, -0.572154, -0.086918, -0.21716, -0.22469, 0.031531, -0.138725, -0.109606, -0.103449, -0.141444, 0.014954, -0.197573, -0.021777, 0.102988, 0.113954, 0.114587, 0.015141, 0.102855, 0.11058, 0.109481, 0.042481, 0.064697, 0.095766, 0.089263, 0.131476, 0.10474, 0.119527, 0.098885, 0.111311, 0.094007, 0.107535, 0.107311, 0.103686, 0.102223, 0.10404, 0.091401, 0.080535, 0.054998, 0.07378]"
CN1CC2c3cc(Cl)ccc3Oc3ccccc3C2C1=O,"[-0.211464, -0.114961, -0.06854, -0.027836, -0.013923, -0.195472, 0.141213, -0.147736, -0.145906, -0.175481, 0.203296, -0.239147, 0.202208, -0.201121, -0.089269, -0.111528, -0.130628, -0.00032, -0.150314, 0.4815, -0.550792, 0.107022, 0.117608, 0.10202, 0.086111, 0.075849, 0.084249, 0.127179, 0.130162, 0.134896, 0.132131, 0.107733, 0.107504, 0.117412, 0.116346]"
N#Cc1c(N)nc(N)nc1Nc1ccc(Cl)cc1,"[-0.493154, 0.301883, -0.336157, 0.498441, -0.626927, -0.620275, 0.635123, -0.661648, -0.569215, 0.433231, -0.372168, 0.230044, -0.157583, -0.148054, 0.143275, -0.150887, -0.146291, -0.175531, 0.340413, 0.349985, 0.35244, 0.354193, 0.300804, 0.12974, 0.129061, 0.127972, 0.131284]"
N#CC(C(=O)c1cscn1)c1nc(N)nc(Nc2ccccc2)n1,"[-0.442565, 0.322772, -0.206599, 0.441898, -0.409941, 0.066805, -0.185804, 0.136514, 0.026011, -0.308136, 0.466708, -0.575187, 0.647788, -0.655883, -0.577035, 0.585311, -0.391096, 0.243353, -0.206954, -0.077622, -0.124831, -0.076963, -0.191906, -0.581651, 0.1634, 0.179213, 0.150136, 0.355566, 0.356998, 0.316152, 0.123382, 0.102932, 0.10423, 0.104108, 0.118897]"
O=C1OC(C)(C)OC(=O)C12[C@@H](c1ccc(OC)cc1)CC(=O)CC2,"[-0.471576, 0.587651, -0.363001, 0.570511, -0.461827, -0.480993, -0.379288, 0.588567, -0.441039, -0.15939, -0.000548, 0.023207, -0.114949, -0.2225, 0.262369, -0.2179, -0.131311, -0.246004, -0.082499, -0.304238, 0.518015, -0.498184, -0.258788, -0.132224, 0.143346, 0.146057, 0.147146, 0.144918, 0.151544, 0.151504, 0.074663, 0.100572, 0.126267, 0.109078, 0.092748, 0.095915, 0.118919, 0.106038, 0.119613, 0.136553, 0.125845, 0.124311, 0.102378, 0.098524]"
COC(=O)Cn1c(Cl)c(C(F)F)sc1=O,"[-0.123865, -0.248507, 0.587021, -0.515144, -0.168824, -0.125422, 0.183811, -0.024341, -0.252871, 0.457645, -0.226235, -0.213367, 0.032786, 0.43911, -0.470759, 0.109743, 0.107532, 0.115005, 0.134032, 0.155162, 0.04749]"
COc1c(Br)[nH]cc(I)c1=O,"[-0.123646, -0.178888, 0.041436, 0.111199, -0.067837, -0.231682, 0.069233, -0.146326, -0.065095, 0.331803, -0.500327, 0.097677, 0.104121, 0.102775, 0.328263, 0.127295]"
CCC1(c2cc(N)cc(F)c2OC)COC(C)CN1,"[-0.320383, -0.140748, 0.194607, -0.010174, -0.270725, 0.312424, -0.665566, -0.361274, 0.206638, -0.141466, 0.037095, -0.208124, -0.129003, -0.012663, -0.32736, 0.218863, -0.410165, -0.06355, -0.444617, 0.106841, 0.096482, 0.097918, 0.078888, 0.080353, 0.107974, 0.318596, 0.316179, 0.149502, 0.093043, 0.095525, 0.087871, 0.075598, 0.055288, 0.035894, 0.114731, 0.117084, 0.114996, 0.079144, 0.074845, 0.23944]"
COCO[C@@H](c1ccccc1)[C@@H](CN)c1ccccc1,"[-0.124018, -0.280619, 0.208962, -0.318036, 0.129228, 0.040452, -0.137168, -0.092433, -0.111033, -0.095719, -0.126394, -0.114317, 0.041619, -0.683739, 0.07809, -0.145245, -0.08902, -0.11407, -0.091108, -0.143221, 0.10209, 0.07841, 0.072292, 0.062071, 0.039142, 0.043848, 0.09789, 0.100868, 0.099603, 0.09978, 0.107529, 0.079552, 0.065416, 0.058434, 0.273906, 0.281234, 0.103109, 0.101119, 0.101659, 0.09912, 0.100714]"
CN(CCO)C(C(=O)N1CCNCC1)c1ccc[nH]1,"[-0.22655, -0.170166, -0.089133, 0.099786, -0.537017, -0.06323, 0.442622, -0.545941, -0.144753, -0.061828, -0.016623, -0.425527, -0.011089, -0.054833, 0.124684, -0.258915, -0.221215, -0.048192, -0.256274, 0.100313, 0.082107, 0.104797, 0.083954, 0.073318, 0.044747, 0.065477, 0.321083, 0.088471, 0.088553, 0.076332, 0.067828, 0.0626, 0.231549, 0.085954, 0.066276, 0.085217, 0.075579, 0.126153, 0.12138, 0.106476, 0.306027]"
C#CCC1(C(=O)O)CCCN1C(=O)OC(C)(C)C,"[-0.419221, 0.065815, -0.179108, 0.127942, 0.608454, -0.531622, -0.515449, -0.178439, -0.133266, 0.006814, -0.293297, 0.684732, -0.581696, -0.353565, 0.456723, -0.437729, -0.435484, -0.427599, 0.245294, 0.127338, 0.126623, 0.420088, 0.100812, 0.099424, 0.0879, 0.08164, 0.065812, 0.066898, 0.127326, 0.122469, 0.123763, 0.122699, 0.128235, 0.123461, 0.121395, 0.122038, 0.12278]"
CCc1ncc(C(=O)NCC(c2sccc2C)N(C)C)cn1,"[-0.306273, -0.183254, 0.43144, -0.407894, 0.146677, -0.144899, 0.530541, -0.547527, -0.412164, -0.030738, 0.065434, -0.09656, 0.026741, -0.19392, -0.17925, 0.113738, -0.354233, -0.133048, -0.229683, -0.233042, 0.131467, -0.40858, 0.109788, 0.104541, 0.105055, 0.100372, 0.099558, 0.102307, 0.278359, 0.085555, 0.090445, 0.068738, 0.149264, 0.129344, 0.108562, 0.116724, 0.118525, 0.077788, 0.091961, 0.104266, 0.078819, 0.106254, 0.097682, 0.091119]"
COc1ccccc1C(=O)n1cnc(-c2ccccc2)n1,"[-0.12666, -0.204912, 0.248417, -0.232377, -0.037921, -0.137264, -0.064443, -0.18225, 0.519643, -0.44932, 0.008771, 0.152416, -0.426031, 0.294419, 0.015925, -0.112816, -0.094552, -0.090972, -0.097059, -0.110642, -0.326242, 0.114863, 0.103159, 0.101196, 0.126252, 0.108871, 0.114429, 0.118198, 0.124019, 0.11279, 0.108928, 0.104857, 0.108238, 0.108073]"
O=C(O)CC1CCCc2c1c(COc1ccccc1)nn2CCO,"[-0.561785, 0.708443, -0.565295, -0.317168, 0.044196, -0.163495, -0.110944, -0.174552, 0.082526, -0.137206, 0.092829, 0.025298, -0.25307, 0.262411, -0.214761, -0.074131, -0.145678, -0.07041, -0.225729, -0.388436, 0.111164, -0.101179, 0.10287, -0.547743, 0.417329, 0.12154, 0.134311, 0.058106, 0.083596, 0.080877, 0.079205, 0.07218, 0.092095, 0.090305, 0.082684, 0.088506, 0.128719, 0.102823, 0.100938, 0.103945, 0.113774, 0.104395, 0.098363, 0.076418, 0.04668, 0.345053]"
O=C1c2ccc(OCCCO)c(Cl)c2CN1C1CCCCC1,"[-0.56043, 0.468565, -0.10914, -0.059578, -0.232303, 0.220456, -0.232205, 0.074088, -0.215667, 0.127027, -0.561353, -0.006341, -0.088652, 0.024187, -0.066208, -0.202821, 0.135876, -0.18405, -0.111198, -0.127817, -0.114232, -0.182195, 0.118596, 0.124669, 0.072321, 0.066548, 0.096321, 0.092461, 0.037229, 0.063176, 0.373193, 0.095397, 0.092861, 0.060748, 0.078352, 0.077772, 0.066793, 0.065028, 0.067739, 0.066332, 0.066093, 0.064776, 0.08423, 0.073358]"
CC(C)(C)N1CSC(=S)N(Cc2ccccc2)C1,"[-0.40411, 0.343015, -0.401912, -0.42212, -0.264899, -0.039502, -0.083025, 0.214645, -0.501567, -0.056294, -0.063777, 0.075915, -0.150564, -0.092704, -0.104615, -0.0889, -0.130753, 0.058961, 0.123296, 0.117481, 0.114568, 0.118332, 0.112093, 0.120061, 0.117162, 0.123757, 0.115002, 0.105764, 0.08965, 0.0936, 0.101819, 0.106646, 0.105534, 0.104841, 0.106796, 0.108291, 0.071964, 0.05555]"
NCC1OC(OC2C(N)CC(N)C(O)C2O)C(N)CC1O,"[-0.657864, -0.004859, 0.099397, -0.332092, 0.271587, -0.322491, 0.094114, 0.168207, -0.723248, -0.227962, 0.142316, -0.692452, 0.137137, -0.579978, 0.134711, -0.557408, 0.119121, -0.696423, -0.256312, 0.198702, -0.571938, 0.293196, 0.28982, 0.056609, 0.071221, 0.057694, 0.035806, 0.052653, 0.036927, 0.289728, 0.288787, 0.089095, 0.086404, 0.04142, 0.289255, 0.286751, 0.043956, 0.341165, 0.049564, 0.384398, 0.056122, 0.274774, 0.283395, 0.096245, 0.087776, 0.042766, 0.332209]"
Cn1cc(CN2CCOCC2C#N)c(C2CCCCC2)n1,"[-0.254753, 0.215518, -0.136158, -0.109343, -0.039419, -0.215684, -0.075612, 0.0453, -0.286274, 0.010792, 0.043341, 0.279055, -0.462577, 0.108513, 0.001079, -0.150749, -0.112462, -0.123, -0.115141, -0.142503, -0.359353, 0.130858, 0.124054, 0.11638, 0.135739, 0.084305, 0.058808, 0.061096, 0.091676, 0.073482, 0.057189, 0.066677, 0.094235, 0.100551, 0.050778, 0.069008, 0.068794, 0.061481, 0.061211, 0.05872, 0.058668, 0.059262, 0.064978, 0.068066, 0.063414]"
COCCn1c(NC(C)=O)c(NCc2ccccc2)c(=O)[nH]c1=O,"[-0.136025, -0.249845, 0.03817, -0.049763, -0.188649, 0.253907, -0.470815, 0.648301, -0.487554, -0.557307, -0.083611, -0.358078, -0.030708, 0.077722, -0.152812, -0.095364, -0.106194, -0.098537, -0.149398, 0.528804, -0.536152, -0.478647, 0.637734, -0.594398, 0.101147, 0.079029, 0.083093, 0.050419, 0.061667, 0.092182, 0.10545, 0.314904, 0.161678, 0.160846, 0.144838, 0.253628, 0.083288, 0.070716, 0.108683, 0.10269, 0.101536, 0.103486, 0.108649, 0.351292]"
O=C1OCC2C1(O)CCC1C2(C)CCCC1(C)C,"[-0.516601, 0.527061, -0.270556, 0.037032, -0.140074, 0.210493, -0.56161, -0.217085, -0.139088, -0.074609, 0.14826, -0.375694, -0.184089, -0.121367, -0.179516, 0.201313, -0.383893, -0.38909, 0.080758, 0.071922, 0.095098, 0.38897, 0.092716, 0.095398, 0.077112, 0.076755, 0.047423, 0.110743, 0.108007, 0.112932, 0.078701, 0.071382, 0.067486, 0.071884, 0.072957, 0.072264, 0.104832, 0.110597, 0.10421, 0.104558, 0.105224, 0.107184]"
O=C1N=C(c2cncs2)SC1c1ccccc1,"[-0.467397, 0.575287, -0.472162, 0.258669, -0.092602, 0.059554, -0.308722, 0.034974, 0.136856, -0.072907, -0.148383, 0.079874, -0.143224, -0.090206, -0.095154, -0.085222, -0.139666, 0.129714, 0.151524, 0.140289, 0.112798, 0.107536, 0.106032, 0.109435, 0.113101]"
COc1cc(OC)c(C(N)c2c(C)oc(C)c2C)c(OC)c1,"[-0.127113, -0.210462, 0.314518, -0.427413, 0.262685, -0.192546, -0.127621, -0.221153, 0.214585, -0.695375, -0.157578, 0.203605, -0.38882, -0.23628, 0.177158, -0.387877, -0.026574, -0.329057, 0.264328, -0.158171, -0.127077, -0.412156, 0.108325, 0.095986, 0.096151, 0.120411, 0.095839, 0.108136, 0.099276, 0.0205, 0.280105, 0.275418, 0.123346, 0.116708, 0.133447, 0.117477, 0.1176, 0.133917, 0.104011, 0.104074, 0.109125, 0.09525, 0.103792, 0.094981, 0.13452]"
CCCOC(=O)C(C)N(C)C(C)c1ccccn1,"[-0.323145, -0.10959, 0.069662, -0.290797, 0.575482, -0.532002, 0.01555, -0.374471, -0.185639, -0.232291, 0.094697, -0.382045, 0.212004, -0.192665, -0.033472, -0.156005, 0.090146, -0.347954, 0.101788, 0.099932, 0.101467, 0.073636, 0.077798, 0.072436, 0.063109, 0.076148, 0.119451, 0.112649, 0.12191, 0.102536, 0.073884, 0.106779, 0.043338, 0.10764, 0.107835, 0.109607, 0.118876, 0.110913, 0.115724, 0.085084]"
CCC1(c2ccc(O)c(F)c2F)COC(C)(C)CN1,"[-0.320522, -0.16404, 0.205351, -0.097052, -0.114182, -0.220782, 0.226478, -0.470301, 0.029024, -0.118838, 0.157214, -0.113389, -0.008244, -0.309636, 0.3682, -0.434364, -0.42372, -0.076461, -0.454507, 0.098013, 0.092418, 0.103947, 0.082291, 0.073994, 0.111936, 0.139099, 0.40973, 0.082272, 0.056474, 0.11515, 0.116808, 0.122763, 0.114405, 0.115702, 0.120391, 0.089133, 0.049335, 0.245912]"
Fc1c(F)ccc(/C=C2/C(=O)/C(=C/C=N/N(C)C)CC2)c1,"[-0.134379, 0.183142, 0.171621, -0.137231, -0.19562, -0.13411, 0.121527, -0.129649, -0.024446, 0.377899, -0.494174, -0.043143, -0.116698, 0.004405, -0.226913, 0.102922, -0.267809, -0.259262, -0.150832, -0.15222, -0.252175, 0.14416, 0.117692, 0.111712, 0.112028, 0.078782, 0.110123, 0.114216, 0.126554, 0.120035, 0.105872, 0.109462, 0.087489, 0.087868, 0.092105, 0.088985, 0.150063]"
[P@@]1(=O)(O)O[C@@H]([C@@H](O)[C@@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C1,"[1.360719, -0.833518, -0.690379, -0.455446, 0.13627, 0.120079, -0.565169, 0.133418, -0.566366, 0.07052, -0.574238, 0.012322, -0.430577, 0.645624, -0.594647, -0.487459, 0.261199, -0.596431, -0.50973, 0.459755, 0.07507, 0.053299, 0.386062, 0.05807, 0.403718, 0.079576, 0.052953, 0.377722, 0.081228, 0.30148, 0.162897, 0.158272, 0.154587, 0.050989, 0.360391, 0.175325, 0.172416]"
O=C1N(C)N=C(N[C@@H]2c3c(ccc(C#N)c3)OC(C)(C)[C@H]2O)[C@H]2[C@@H]1C2,"[-0.537252, 0.471926, 0.023792, -0.239436, -0.359973, 0.318544, -0.454823, 0.066246, -0.08397, 0.251749, -0.200484, -0.08503, 0.016483, 0.277097, -0.465467, -0.115363, -0.270983, 0.334013, -0.416884, -0.424007, 0.105907, -0.529481, -0.117793, -0.141462, -0.222553, 0.119888, 0.118036, 0.111115, 0.285654, 0.078297, 0.138699, 0.12171, 0.114138, 0.124305, 0.130149, 0.126531, 0.134243, 0.123233, 0.132581, 0.058288, 0.360523, 0.116853, 0.132709, 0.133379, 0.138872]"
CCOCCOC(=O)C1=C(C)Nc2ccc(C)cc2S1,"[-0.377598, 0.115695, -0.310949, 0.031664, 0.053797, -0.295509, 0.571783, -0.543799, -0.305646, 0.328568, -0.406893, -0.35258, 0.179559, -0.190532, -0.164594, 0.155086, -0.375243, -0.193205, -0.014247, -0.050511, 0.106275, 0.114183, 0.114248, 0.05676, 0.039201, 0.053083, 0.060066, 0.073665, 0.086131, 0.145183, 0.127139, 0.14517, 0.310951, 0.120891, 0.109708, 0.119941, 0.119932, 0.117367, 0.125259]"
O=C(Nc1ccc2c(c1)COC2)NC1(CO)CCc2ccccc21,"[-0.5663, 0.683171, -0.46202, 0.256253, -0.213843, -0.118628, -0.004337, 0.041339, -0.259433, 0.034606, -0.313211, 0.034005, -0.531261, 0.214576, 0.04458, -0.542415, -0.209088, -0.160869, 0.071419, -0.155968, -0.097066, -0.112625, -0.121106, -0.03065, 0.308387, 0.129123, 0.1123, 0.125206, 0.063811, 0.065395, 0.063501, 0.06296, 0.30082, 0.05935, 0.071861, 0.362944, 0.100201, 0.087856, 0.087999, 0.086849, 0.111339, 0.102991, 0.105287, 0.110696]"
CC(C)C(N)c1nnc2c(-c3ccco3)ccnn12,"[-0.361721, 0.090448, -0.371057, 0.111519, -0.6772, 0.185182, -0.246867, -0.300744, 0.188145, 0.006925, 0.171464, -0.207572, -0.200399, 0.061185, -0.134326, -0.178, 0.069283, -0.239007, 0.076896, 0.103136, 0.10317, 0.097473, 0.052978, 0.104623, 0.098251, 0.109308, 0.037635, 0.285128, 0.283032, 0.156406, 0.148687, 0.123674, 0.139659, 0.112683]"
CC(C#N)c1cnc2ccc(Br)cn12,"[-0.356947, 0.018601, 0.302456, -0.452369, 0.02536, -0.039233, -0.450928, 0.28164, -0.156117, -0.123694, 0.05999, -0.103035, -0.059778, 0.015269, 0.127028, 0.127248, 0.128517, 0.113325, 0.131395, 0.150608, 0.133636, 0.127026]"
Cc1nc(CS(=O)(=O)c2ccccc2)sc1C(=N)N,"[-0.387042, 0.256107, -0.393015, 0.217517, -0.364573, 1.080545, -0.567745, -0.583161, -0.108631, -0.080661, -0.091269, -0.066459, -0.08527, -0.083376, 0.047217, -0.192478, 0.529186, -0.757938, -0.6796, 0.127098, 0.133222, 0.136364, 0.167338, 0.165285, 0.123078, 0.117009, 0.113233, 0.11315, 0.124046, 0.319674, 0.327219, 0.343929]"
COCC[S+](O)c1ccc2oc3ccc(C(=O)O)cc3c(=O)c2c1,"[-0.143743, -0.255169, 0.075316, -0.29569, 0.690042, -0.505275, -0.094843, -0.037948, -0.168074, 0.287967, -0.173685, 0.275147, -0.190689, -0.026502, -0.089122, 0.653959, -0.578634, -0.540061, -0.047428, -0.143302, 0.425729, -0.48715, -0.129076, -0.045309, 0.092746, 0.109438, 0.084828, 0.070029, 0.09531, 0.164711, 0.179602, 0.467402, 0.138528, 0.161635, 0.155253, 0.124467, 0.43834, 0.125037, 0.136214]"
COc1cccc2c1SCc1ccccc1C2CC(N)=O,"[-0.128597, -0.202568, 0.229346, -0.245404, -0.070968, -0.183988, 0.06129, -0.106394, -0.089326, -0.178582, 0.062621, -0.141422, -0.101044, -0.098526, -0.150004, 0.028391, -0.016723, -0.299915, 0.651737, -0.687957, -0.60748, 0.111642, 0.099171, 0.097714, 0.121831, 0.105539, 0.10642, 0.104178, 0.128655, 0.110915, 0.104572, 0.105907, 0.105434, 0.078524, 0.124582, 0.105378, 0.348035, 0.317018]"
NC(CO)c1c(Br)cc(F)c(F)c1O,"[-0.676025, 0.163278, 0.07191, -0.545838, -0.104802, 0.109918, -0.123063, -0.297465, 0.219365, -0.127247, 0.029158, -0.116378, 0.190505, -0.445413, 0.284279, 0.282416, 0.049141, 0.047555, 0.051486, 0.374722, 0.157461, 0.405038]"
CCC(C(=O)O)C(O)c1ccc(Br)s1,"[-0.325053, -0.089712, -0.176703, 0.683166, -0.568708, -0.556515, 0.212056, -0.554671, -0.047298, -0.143719, -0.159027, 0.005005, -0.060915, 0.060067, 0.107447, 0.10209, 0.10592, 0.080674, 0.076046, 0.106933, 0.428995, 0.049703, 0.381525, 0.139435, 0.143257]"
CCOC(=O)c1c(NC(=O)CC)sc2c(O)c(C)ccc12,"[-0.365524, 0.121033, -0.256611, 0.587805, -0.553181, -0.267194, 0.212531, -0.392208, 0.592068, -0.521338, -0.22121, -0.302877, -0.001609, -0.148427, 0.226542, -0.466632, 0.045051, -0.348519, -0.146242, -0.184882, 0.084879, 0.117206, 0.11735, 0.117261, 0.065662, 0.069711, 0.315853, 0.114223, 0.114321, 0.10886, 0.107058, 0.109267, 0.391727, 0.114585, 0.116775, 0.113684, 0.108753, 0.104248]"
COc1cc(C)c(C)cc1S(=O)(=O)CCC#N,"[-0.128155, -0.194653, 0.271079, -0.298717, 0.151571, -0.368973, 0.077251, -0.363417, -0.146726, -0.223414, 1.11256, -0.590659, -0.590884, -0.295796, -0.132031, 0.339299, -0.472247, 0.11614, 0.100701, 0.101089, 0.129776, 0.124201, 0.123252, 0.124033, 0.121712, 0.116251, 0.115854, 0.113651, 0.141973, 0.142803, 0.141457, 0.141019]"
Cc1c(Br)cnc(N)c1Br,"[-0.371798, 0.143996, -0.035829, -0.120777, 0.068203, -0.403358, 0.406189, -0.66243, -0.120527, -0.076872, 0.133815, 0.125338, 0.134012, 0.099723, 0.332233, 0.348082]"
O=C1OC2C3C(C)(CC(O)C2C1C)CCCC3C=O,"[-0.55324, 0.607731, -0.316706, 0.137842, -0.113151, 0.175454, -0.393082, -0.274659, 0.24525, -0.580979, -0.12683, -0.085189, -0.344861, -0.184412, -0.118245, -0.139725, -0.089344, 0.36456, -0.477282, 0.060212, 0.080368, 0.122534, 0.111395, 0.109413, 0.097742, 0.090081, 0.032811, 0.385565, 0.091106, 0.10887, 0.120623, 0.117458, 0.12538, 0.079694, 0.081781, 0.075112, 0.077222, 0.08326, 0.080752, 0.088142, 0.047342]"
COCC(C)(NC(=O)c1ncn(-c2ccccc2)n1)c1ccccc1,"[-0.129725, -0.235879, -0.022802, 0.268642, -0.416403, -0.444502, 0.498704, -0.525487, 0.177997, -0.41581, 0.116828, 0.118262, 0.147996, -0.159521, -0.072177, -0.107186, -0.070331, -0.185787, -0.289096, 0.031977, -0.124913, -0.094327, -0.107322, -0.09436, -0.136893, 0.078626, 0.097492, 0.077577, 0.059524, 0.072121, 0.130351, 0.123563, 0.120644, 0.284488, 0.132292, 0.123421, 0.114301, 0.110052, 0.109062, 0.125248, 0.105388, 0.100651, 0.10187, 0.102882, 0.10256]"
NCCC1c2cccc(O)c2-c2c(Cl)cccc21,"[-0.70567, 0.075438, -0.162703, -0.045577, 0.061725, -0.194212, -0.058704, -0.275059, 0.302085, -0.47703, -0.102423, -0.023401, 0.111087, -0.116712, -0.17972, -0.077917, -0.15891, 0.052971, 0.287478, 0.283349, 0.057346, 0.029161, 0.084385, 0.075095, 0.088815, 0.112429, 0.104256, 0.125943, 0.395491, 0.120637, 0.105269, 0.105078]"
O=C1C(c2ccc(F)cc2)N(C2CC2)C(=O)CN1C1CCCCC1,"[-0.545586, 0.446668, -0.021605, 0.035355, -0.062584, -0.232502, 0.306397, -0.170957, -0.233226, -0.105092, -0.185705, 0.103898, -0.260751, -0.241565, 0.490304, -0.55629, -0.158278, -0.174283, 0.123549, -0.181116, -0.119821, -0.127457, -0.119916, -0.181022, 0.082897, 0.109583, 0.142414, 0.139938, 0.10891, 0.069378, 0.120967, 0.1164, 0.133291, 0.118888, 0.116536, 0.104698, 0.067846, 0.083615, 0.077697, 0.071081, 0.06923, 0.068627, 0.066781, 0.070006, 0.071177, 0.078904, 0.082721]"
N#CCn1nc(Cc2ccccc2)c2c1CCCC2CN,"[-0.440719, 0.308612, -0.07543, 0.092997, -0.403713, 0.164737, -0.211449, 0.116205, -0.146512, -0.097076, -0.115383, -0.097597, -0.153038, -0.144199, 0.076366, -0.173486, -0.111941, -0.157675, 0.003626, 0.050359, -0.670746, 0.132028, 0.153627, 0.099065, 0.109111, 0.089558, 0.101532, 0.100463, 0.101014, 0.109023, 0.093673, 0.090516, 0.068644, 0.078347, 0.078925, 0.076069, 0.066341, 0.033057, 0.053139, 0.277808, 0.274124]"
CC(C)NC1CCn2c(=O)[nH]c3cccc(c23)C1O,"[-0.38514, 0.24463, -0.382338, -0.483117, 0.086352, -0.194463, -0.003613, -0.194708, 0.612475, -0.601034, -0.427326, 0.16127, -0.201329, -0.097278, -0.16378, -0.046105, 0.043694, 0.164101, -0.54181, 0.108416, 0.111919, 0.112471, 0.0113, 0.107212, 0.102648, 0.106718, 0.238911, 0.05503, 0.097321, 0.085306, 0.091453, 0.072355, 0.345323, 0.128768, 0.104169, 0.109023, 0.058212, 0.362965]"
NCCNc1c([N+](=O)[O-])cc2c3c(cccc13)C(=O)N(CCN)C2=O,"[-0.688821, 0.047741, -0.001487, -0.438618, 0.169651, -0.018081, 0.594485, -0.368772, -0.365334, -0.100439, -0.078855, 0.048318, -0.091394, -0.049835, -0.084085, -0.093544, -0.004464, 0.491329, -0.507557, -0.216436, -0.035294, 0.044841, -0.689959, 0.489295, -0.504111, 0.285712, 0.281916, 0.071208, 0.033681, 0.046354, 0.078665, 0.27154, 0.148297, 0.12545, 0.121649, 0.115807, 0.092152, 0.092382, 0.039466, 0.071809, 0.286334, 0.289006]"
S=C(NN1C(C)CCCC1C)Nc1cc(OC)ccc1,"[-0.517709, 0.412869, -0.341082, -0.085202, 0.155752, -0.386217, -0.190493, -0.115834, -0.188043, 0.141559, -0.375842, -0.398609, 0.250557, -0.318397, 0.277088, -0.218106, -0.131841, -0.259143, -0.052891, -0.209189, 0.265587, 0.049091, 0.108975, 0.112103, 0.103746, 0.069034, 0.08388, 0.073608, 0.06663, 0.086427, 0.068952, 0.051461, 0.104805, 0.108677, 0.112474, 0.300948, 0.142598, 0.096779, 0.095626, 0.107941, 0.11608, 0.10623, 0.119124]"
O=C(O)C(Cc1cnc2ccccn12)P(=O)(O)O,"[-0.560996, 0.699161, -0.54618, -0.39524, -0.149012, 0.063934, -0.051714, -0.505592, 0.289999, -0.194157, -0.075549, -0.163309, 0.0083, -0.018626, 1.370642, -0.814852, -0.679976, -0.675169, 0.438278, 0.152284, 0.123356, 0.113925, 0.130425, 0.144149, 0.124172, 0.13624, 0.116663, 0.457611, 0.461233]"
CN1OC(CC(=O)O)N(c2ccc(Cl)cc2)C1=O,"[-0.242012, -0.066528, -0.242646, 0.288164, -0.386066, 0.721142, -0.56651, -0.544977, -0.260066, 0.212464, -0.166782, -0.142911, 0.140059, -0.147645, -0.139327, -0.176464, 0.547407, -0.51779, 0.131079, 0.125416, 0.11067, 0.068496, 0.152449, 0.151895, 0.425784, 0.136707, 0.135757, 0.132194, 0.12004]"
NCC(C(=O)N1CCc2sccc2C1)c1ccccc1,"[-0.687777, 0.070906, -0.166435, 0.492562, -0.536341, -0.187817, -0.020558, -0.173763, -0.021201, 0.030407, -0.192344, -0.164813, 0.008046, -0.042646, 0.092068, -0.137859, -0.091626, -0.112804, -0.095853, -0.156594, 0.277514, 0.282276, 0.034717, 0.065233, 0.091935, 0.082434, 0.07693, 0.092978, 0.106066, 0.150017, 0.129647, 0.104227, 0.080287, 0.105765, 0.104353, 0.103059, 0.101804, 0.1052]"
Brc1cc2c(cc1)N=C(N)[C@H]1[C@@H]2CCC1,"[-0.161953, 0.100223, -0.191126, 0.00834, 0.189872, -0.157536, -0.146488, -0.540194, 0.452717, -0.676766, -0.09724, -0.001894, -0.154744, -0.113382, -0.137074, 0.117757, 0.117998, 0.121761, 0.337677, 0.339816, 0.082626, 0.066809, 0.079353, 0.07362, 0.070972, 0.069484, 0.073337, 0.076036]"
Cc1cc(C)c(-n2c(C(=O)O)c(N)[nH]c2=O)c(C)c1,"[-0.372254, 0.174438, -0.23932, 0.107038, -0.364677, 0.057497, -0.172845, -0.249646, 0.613129, -0.618449, -0.52196, 0.418732, -0.642198, -0.470087, 0.617444, -0.603052, 0.111048, -0.367456, -0.239052, 0.115795, 0.117347, 0.115311, 0.111199, 0.121175, 0.109972, 0.122974, 0.414752, 0.350826, 0.348836, 0.363897, 0.122275, 0.11973, 0.117822, 0.109759]"
S(c1cc(O)ccc1)C1N(COCCO)C(=O)NC(=O)C1C,"[-0.063463, 0.090107, -0.278946, 0.347336, -0.498354, -0.273761, -0.044894, -0.195136, 0.0926, -0.309739, 0.147233, -0.306561, 0.017765, 0.089432, -0.535567, 0.646464, -0.562567, -0.506813, 0.568066, -0.495272, -0.109982, -0.348641, 0.134797, 0.40161, 0.128412, 0.111367, 0.11699, 0.080692, 0.065355, 0.080238, 0.07229, 0.063272, 0.054013, 0.071688, 0.326609, 0.352154, 0.112821, 0.113332, 0.121034, 0.124019]"
CCC(C)n1c(=O)[nH]c(=O)c2c(C)c(CN)c(C)nc12,"[-0.320465, -0.138012, 0.19023, -0.390887, -0.246922, 0.64858, -0.57206, -0.490046, 0.568184, -0.538789, -0.26317, 0.191903, -0.381656, -0.142541, 0.042805, -0.691575, 0.315545, -0.406706, -0.439884, 0.341342, 0.099384, 0.097589, 0.102716, 0.08516, 0.077933, 0.057293, 0.120847, 0.114575, 0.117114, 0.345805, 0.136814, 0.118062, 0.139597, 0.071837, 0.069401, 0.285978, 0.282649, 0.134709, 0.133009, 0.13365]"
ClCCC12NC(Cl)(Cc3ccccc31)c1ccccc12,"[-0.190873, -0.019809, -0.195528, 0.20579, -0.520043, 0.314034, -0.209241, -0.26919, 0.081947, -0.144395, -0.104683, -0.099011, -0.139636, -0.031205, -0.027222, -0.116769, -0.0987, -0.096251, -0.121358, 0.013891, 0.1075, 0.094751, 0.099352, 0.106735, 0.281053, 0.115195, 0.115271, 0.113305, 0.102393, 0.103681, 0.105676, 0.108163, 0.107135, 0.106652, 0.101387]"
Cc1ccc(S(=O)(=O)N2CC3(C2)OCCO3)cc1,"[-0.382017, 0.18686, -0.155174, -0.071076, -0.119974, 1.117727, -0.580898, -0.585042, -0.311327, -0.142585, 0.464804, -0.151344, -0.340445, 0.044037, 0.041164, -0.337248, -0.075132, -0.156461, 0.126962, 0.122821, 0.122712, 0.119979, 0.118328, 0.103454, 0.110697, 0.097777, 0.109735, 0.068513, 0.069186, 0.066263, 0.075895, 0.122143, 0.119664]"
S(=O)(=O)(N1[C@H]2N(C)C=CC[C@@H]12)c1ccc(N)cc1,"[1.15099, -0.592696, -0.588085, -0.425844, 0.121277, -0.117586, -0.217717, -0.038364, -0.218142, -0.120523, 0.069972, -0.168273, -0.050131, -0.230233, 0.336102, -0.673198, -0.233809, -0.054545, 0.085719, 0.107323, 0.110571, 0.089968, 0.094695, 0.103945, 0.090322, 0.089276, 0.087913, 0.120707, 0.12769, 0.346504, 0.345336, 0.129967, 0.120869]"
CN1C2CCC1CC(NC1CCCC1)(C(N)=O)C2,"[-0.225706, -0.240013, 0.128627, -0.183053, -0.1844, 0.127428, -0.240176, 0.154711, -0.462109, 0.171663, -0.18242, -0.114201, -0.112279, -0.187518, 0.549991, -0.690339, -0.567303, -0.240246, 0.095629, 0.095591, 0.079785, 0.053242, 0.067123, 0.077132, 0.06785, 0.078192, 0.053191, 0.09497, 0.077647, 0.236456, 0.041739, 0.074256, 0.081649, 0.059243, 0.059102, 0.058102, 0.055612, 0.067122, 0.075435, 0.325664, 0.346458, 0.078739, 0.097415]"
Cc1onc(-c2ccc(Br)s2)c1C(=O)O,"[-0.420311, 0.35192, -0.0664, -0.258706, 0.186618, -0.043972, -0.107743, -0.160994, 0.002367, -0.051733, 0.11321, -0.309954, 0.679711, -0.53378, -0.539821, 0.153528, 0.15334, 0.154, 0.134545, 0.143988, 0.420185]"
O=C(O)c1cnn(-c2ccccc2)c1OCc1cccnc1,"[-0.525507, 0.68141, -0.549381, -0.322998, -0.003871, -0.286242, 0.050095, 0.152848, -0.16573, -0.073129, -0.096201, -0.075405, -0.156733, 0.293543, -0.24441, 0.020639, 0.000649, -0.086712, -0.136015, 0.094456, -0.338187, 0.061966, 0.418034, 0.131247, 0.122798, 0.108616, 0.103523, 0.109368, 0.118991, 0.096179, 0.08632, 0.116417, 0.118323, 0.087194, 0.087908]"
Cn1c(=O)c2cn3c4ccccc4nc(C(F)(F)F)c3c2n(C)c1=O,"[-0.201585, -0.182091, 0.51001, -0.526823, -0.207481, -0.023018, 0.042835, 0.101482, -0.171589, -0.066634, -0.097622, -0.133621, 0.155382, -0.338687, 0.020548, 0.743522, -0.232293, -0.243361, -0.2415, -0.02583, 0.098553, -0.129869, -0.209834, 0.571566, -0.556586, 0.123125, 0.115189, 0.122329, 0.139698, 0.126304, 0.11617, 0.11592, 0.128956, 0.116404, 0.115735, 0.124697]"
CC(C)(C)C(CO)NS(=O)(=O)c1ccc(F)c(C#N)c1,"[-0.381699, 0.222222, -0.38517, -0.391707, 0.076885, 0.066558, -0.574394, -0.56196, 1.15434, -0.560359, -0.566615, -0.121855, -0.021241, -0.201425, 0.305703, -0.128978, -0.051879, 0.287779, -0.408888, -0.053791, 0.098541, 0.104047, 0.111687, 0.11024, 0.110168, 0.119827, 0.11412, 0.116147, 0.10771, 0.064388, 0.047313, 0.068642, 0.36271, 0.316085, 0.139224, 0.161462, 0.144164]"
CCOC(=O)c1csc(=O)n1Cc1nnsc1Cl,"[-0.360187, 0.122412, -0.278919, 0.556235, -0.498956, 0.008034, -0.233084, 0.027071, 0.423135, -0.480137, -0.129362, -0.049238, 0.07694, -0.110873, -0.152393, 0.156341, -0.02179, 0.0186, 0.118186, 0.121793, 0.106726, 0.070369, 0.073746, 0.182609, 0.13253, 0.120211]"
CC(C(=O)N1CC(S(=O)(=O)N2CCOCC2)C1)n1cccn1,"[-0.372321, 0.016762, 0.469081, -0.526787, -0.193769, -0.038191, -0.170626, 1.128277, -0.573462, -0.575397, -0.308359, -0.062164, 0.040731, -0.291528, 0.042115, -0.057856, -0.023089, 0.15263, -0.07777, -0.247614, -0.012708, -0.345979, 0.125493, 0.129367, 0.125947, 0.092133, 0.102418, 0.096994, 0.144151, 0.075068, 0.101958, 0.082514, 0.057533, 0.056689, 0.084943, 0.090132, 0.079613, 0.082438, 0.104362, 0.13654, 0.14084, 0.11889]"
O=C(O)CC(CSCP(=O)(O)O)C(=O)O,"[-0.561025, 0.710241, -0.566122, -0.334285, -0.075519, -0.171932, -0.084871, -0.454578, 1.418727, -0.836263, -0.703775, -0.699959, 0.662664, -0.583341, -0.536276, 0.438588, 0.15848, 0.124698, 0.127113, 0.11922, 0.116095, 0.182524, 0.174664, 0.464875, 0.463685, 0.446371]"
CC(COC1CCCCO1)COC1CCCCO1,"[-0.361375, 0.021921, 0.036481, -0.338525, 0.351971, -0.228378, -0.113296, -0.171969, 0.070615, -0.345566, 0.036758, -0.34357, 0.361213, -0.22921, -0.106725, -0.162453, 0.085118, -0.351708, 0.106151, 0.104669, 0.103946, 0.071709, 0.054666, 0.056312, 0.004711, 0.093411, 0.098911, 0.065579, 0.074506, 0.080258, 0.080237, 0.067137, 0.041263, 0.052513, 0.049086, 0.020086, 0.094262, 0.087559, 0.068781, 0.071212, 0.070327, 0.072357, 0.036298, 0.062754]"
Cc1cccc(OC(C)C(=O)c2c(C)c(C#N)c(O)n(C)c2=O)c1C,"[-0.365594, 0.11661, -0.211893, -0.082468, -0.25662, 0.208591, -0.244194, 0.115764, -0.389793, 0.428059, -0.42654, -0.306982, 0.242849, -0.382395, -0.251073, 0.28506, -0.450345, 0.437496, -0.444169, -0.123354, -0.20416, 0.484901, -0.516945, -0.010226, -0.34914, 0.114603, 0.114307, 0.115925, 0.102165, 0.102618, 0.119289, 0.076707, 0.118077, 0.129155, 0.128385, 0.150009, 0.144207, 0.131317, 0.423641, 0.124714, 0.136629, 0.124637, 0.117836, 0.111362, 0.110979]"
Cn1nc2n(c1=O)CC(C(=O)Nc1cnc3n1CCCC3)CC2,"[-0.224508, -0.006641, -0.413007, 0.292879, -0.188701, 0.519327, -0.573118, -0.015379, -0.133158, 0.549862, -0.523986, -0.438584, 0.209759, -0.139736, -0.461948, 0.282108, -0.111486, -0.012167, -0.147693, -0.116374, -0.204525, -0.128876, -0.196496, 0.12162, 0.123673, 0.109465, 0.097806, 0.088948, 0.093216, 0.309956, 0.131884, 0.072599, 0.078067, 0.084802, 0.089587, 0.082376, 0.075734, 0.108929, 0.098214, 0.09056, 0.095429, 0.109161, 0.120422]"
Cc1nc(C2NCCCC2NC(=O)OC(C)(C)C)co1,"[-0.436743, 0.464118, -0.499333, 0.115348, 0.060264, -0.453384, 0.01862, -0.153789, -0.175887, 0.129702, -0.505005, 0.729837, -0.5957, -0.379997, 0.451136, -0.435821, -0.432604, -0.420664, -0.069603, -0.199525, 0.151361, 0.145614, 0.146224, 0.077105, 0.244705, 0.058273, 0.066111, 0.073181, 0.069307, 0.084306, 0.075875, 0.065135, 0.308149, 0.121363, 0.121943, 0.126856, 0.121369, 0.11793, 0.126188, 0.119765, 0.120689, 0.118752, 0.12883]"
Cc1noc(C)c1CN(C)c1snc(Cl)c1C#N,"[-0.379968, 0.237759, -0.296097, -0.080919, 0.260166, -0.407336, -0.195633, -0.01866, -0.045055, -0.223884, 0.115429, 0.149507, -0.399264, 0.282178, -0.052015, -0.203381, 0.29218, -0.456894, 0.145864, 0.131777, 0.13187, 0.145352, 0.139669, 0.154089, 0.098431, 0.100008, 0.132454, 0.125588, 0.116786]"
CC(=O)Nc1nnc(-c2nonc2NC(C)=O)s1,"[-0.491274, 0.661403, -0.532888, -0.406553, 0.298757, -0.285991, -0.161116, 0.097908, 0.041005, -0.200084, 0.080465, -0.284155, 0.294186, -0.414177, 0.670147, -0.484513, -0.542827, 0.04056, 0.163362, 0.162447, 0.170481, 0.346613, 0.301899, 0.158155, 0.15852, 0.15767]"
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](N)[C@@H](O)C[C@]34C)[C@@H]1CCC2=O,"[-0.360504, 0.03716, -0.16332, -0.152399, -0.053596, -0.02733, -0.151887, -0.154486, -0.018321, -0.210934, 0.133981, -0.725515, 0.201226, -0.557015, -0.268166, 0.133371, -0.379719, -0.04588, -0.154704, -0.270581, 0.46569, -0.489485, 0.120877, 0.113618, 0.114032, 0.075616, 0.077933, 0.079299, 0.072829, 0.050669, 0.056824, 0.071376, 0.06978, 0.07234, 0.076011, 0.052793, 0.077364, 0.083654, 0.047888, 0.281468, 0.283302, 0.040931, 0.341881, 0.086327, 0.086898, 0.115716, 0.097071, 0.11241, 0.058822, 0.07995, 0.076624, 0.117515, 0.120597]"
CS(=O)(=O)N1CCC2(CC1)CNc1c(F)cccc12,"[-0.534728, 1.189401, -0.599291, -0.595102, -0.320521, 0.002086, -0.194051, 0.111533, -0.204759, -0.012617, -0.031724, -0.385137, 0.064026, 0.196234, -0.15424, -0.2333, -0.106429, -0.155945, -0.021557, 0.17909, 0.181767, 0.193192, 0.049482, 0.084212, 0.089941, 0.105767, 0.078324, 0.096716, 0.079836, 0.089383, 0.064695, 0.076262, 0.274141, 0.138221, 0.10635, 0.09874]"
O=C1NC(=O)c2c(Cl)ncc(Br)c21,"[-0.473535, 0.570368, -0.485096, 0.580233, -0.478275, -0.157502, 0.294808, -0.066816, -0.317452, 0.103451, 0.057381, -0.049435, -0.051746, 0.357962, 0.115653]"
Cc1c(Cl)cc(CN2CCn3c(CO)nnc3C2)c(N)c1C,"[-0.361983, 0.055246, 0.060916, -0.14923, -0.202298, -0.03685, -0.049131, -0.188369, -0.057375, -0.043448, -0.071409, 0.196187, 0.051608, -0.532846, -0.330274, -0.333421, 0.246031, -0.105107, 0.183422, -0.657117, -0.004698, -0.347968, 0.117742, 0.119335, 0.120107, 0.125645, 0.087225, 0.052422, 0.059733, 0.091649, 0.100549, 0.087138, 0.089028, 0.083223, 0.385428, 0.078967, 0.109332, 0.307988, 0.316233, 0.121081, 0.111606, 0.113683]"
O1c2n[nH]c(CCC)c2C(C2CC=CCC2)C(C#N)=C1N,"[-0.219807, 0.286361, -0.375199, -0.156864, 0.158728, -0.187303, -0.07301, -0.328579, -0.203833, 0.023034, 0.00101, -0.14398, -0.120476, -0.127261, -0.109805, -0.157793, -0.273087, 0.30176, -0.502847, 0.445469, -0.663699, 0.310402, 0.097781, 0.098404, 0.071581, 0.066703, 0.103023, 0.103386, 0.102451, 0.070907, 0.058676, 0.081811, 0.075074, 0.089764, 0.085997, 0.078804, 0.075438, 0.071472, 0.071546, 0.352595, 0.361365]"
O=S(=O)(Nc1snc2ccccc12)c1ccc(F)cc1,"[-0.542311, 1.159208, -0.560958, -0.535896, 0.113485, 0.198866, -0.423341, 0.23098, -0.163215, -0.071755, -0.107585, -0.106547, -0.069006, -0.148795, -0.040757, -0.210463, 0.330126, -0.153775, -0.215626, -0.035943, 0.345155, 0.125653, 0.111273, 0.111146, 0.107142, 0.121182, 0.155231, 0.153624, 0.122899]"
CC(C)C(C(=O)O)n1c(=O)[nH]c2sc3c(c2c1=O)CCC3,"[-0.372909, 0.104429, -0.384004, -0.033491, 0.657188, -0.559613, -0.538371, -0.275716, 0.645978, -0.575248, -0.394741, 0.184181, 0.032127, -0.04019, 0.047869, -0.238986, 0.524752, -0.532705, -0.149435, -0.105429, -0.140277, 0.110654, 0.114899, 0.109148, 0.070651, 0.102394, 0.114471, 0.111217, 0.110437, 0.437935, 0.363268, 0.084988, 0.085378, 0.078062, 0.076812, 0.086825, 0.087453]"
CCc1nc(-c2cnccn2)nc(SCC(=O)O)c1C,"[-0.316827, -0.148202, 0.269173, -0.446826, 0.353975, 0.119122, 0.030083, -0.27478, 0.05044, 0.055827, -0.295688, -0.41238, 0.180543, -0.007905, -0.313476, 0.692505, -0.541314, -0.532474, -0.00524, -0.35781, 0.104676, 0.111722, 0.109859, 0.099193, 0.09097, 0.112993, 0.103156, 0.103911, 0.164641, 0.151506, 0.364137, 0.12559, 0.128869, 0.130029]"
CCC(C)CC(=O)N1CCC(n2cc(C(C)(C)N)nn2)CC1,"[-0.325625, -0.115937, 0.105573, -0.36748, -0.302839, 0.51417, -0.559287, -0.187901, -0.011372, -0.205833, 0.105957, 0.111918, -0.164096, 0.064954, 0.354781, -0.40179, -0.41883, -0.741055, -0.267083, -0.148212, -0.205464, -0.020275, 0.093758, 0.09414, 0.107679, 0.073113, 0.061859, 0.045253, 0.11339, 0.094599, 0.10886, 0.101405, 0.116983, 0.073701, 0.091105, 0.092441, 0.100396, 0.050042, 0.154371, 0.112663, 0.121404, 0.109613, 0.11621, 0.114479, 0.114533, 0.291466, 0.291995, 0.103827, 0.092063, 0.075144, 0.069232]"
Cc1cc(C)c(C2(C(=O)O)CCCN(C)C2=O)c(C)c1,"[-0.369863, 0.169126, -0.245608, 0.130339, -0.368621, -0.064182, -0.107866, 0.656739, -0.544951, -0.53664, -0.160526, -0.144947, -0.020367, -0.118782, -0.213948, 0.470254, -0.565266, 0.129981, -0.379518, -0.240425, 0.116883, 0.115223, 0.115161, 0.11046, 0.113327, 0.123632, 0.118426, 0.421921, 0.089689, 0.09099, 0.085086, 0.079421, 0.086259, 0.056165, 0.122914, 0.101009, 0.10577, 0.129565, 0.11821, 0.114756, 0.110206]"
O=C1N=C(O)/C(=C\NC2CC2)C(=O)N1c1ccc(OC)cc1,"[-0.548586, 0.677288, -0.634294, 0.540742, -0.486143, -0.346272, 0.187808, -0.255771, 0.114099, -0.251235, -0.255044, 0.518501, -0.548364, -0.289481, 0.160847, -0.132201, -0.214441, 0.259259, -0.218923, -0.132237, -0.239262, -0.127317, 0.421648, 0.118296, 0.290912, 0.077864, 0.128348, 0.123894, 0.126036, 0.129977, 0.128029, 0.130286, 0.095406, 0.108709, 0.094581, 0.118538, 0.128503]"
Nc1nnnn1NCc1ccc(-c2ccccc2)o1,"[-0.656698, 0.44261, -0.423174, -0.058218, -0.206381, 0.085203, -0.309364, -0.087058, 0.193763, -0.235682, -0.233777, 0.178658, 0.018029, -0.131303, -0.091173, -0.105627, -0.094795, -0.128556, -0.185104, 0.351662, 0.363929, 0.264784, 0.098995, 0.106579, 0.152669, 0.147963, 0.113101, 0.108296, 0.103626, 0.107827, 0.109218]"
COCC(Nc1ncnc2cccc(F)c12)c1ccccn1,"[-0.129418, -0.239054, 0.003479, 0.067553, -0.387892, 0.423646, -0.46719, 0.275273, -0.467229, 0.265327, -0.195088, -0.034969, -0.253599, 0.292127, -0.148517, -0.229748, 0.209331, -0.187471, -0.026664, -0.155174, 0.101478, -0.366018, 0.098875, 0.08198, 0.078233, 0.052853, 0.063951, 0.081597, 0.287762, 0.078233, 0.126817, 0.116072, 0.144006, 0.122044, 0.109716, 0.119368, 0.08831]"
Cc1ccc2c(c1)N(C(C)(C)C(=O)O)C(=O)C(c1ccccc1)O2,"[-0.371568, 0.153837, -0.165731, -0.189609, 0.159271, 0.090965, -0.227331, -0.197854, 0.204299, -0.405707, -0.405257, 0.619267, -0.543725, -0.551351, 0.447319, -0.488211, 0.058599, 0.037126, -0.138489, -0.090868, -0.102022, -0.090453, -0.138425, -0.251413, 0.118469, 0.116646, 0.117953, 0.110635, 0.1361, 0.117105, 0.127767, 0.140557, 0.135587, 0.133579, 0.126578, 0.131627, 0.431501, 0.106204, 0.114255, 0.106741, 0.102364, 0.105965, 0.107699]"
COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1cccs1)N2C,"[-0.122528, -0.229166, 0.580557, -0.540974, -0.189891, 0.10082, -0.190472, -0.189109, 0.130268, -0.204536, 0.033519, -0.017395, -0.16646, -0.118448, -0.207002, 0.059684, -0.236047, -0.222512, 0.103609, 0.107912, 0.100665, 0.097747, 0.059077, 0.065067, 0.080035, 0.073556, 0.07121, 0.05407, 0.080038, 0.081146, 0.080249, 0.128628, 0.124054, 0.147999, 0.080084, 0.096844, 0.097707]"
S(C(=O)C)C1N(C)C(=O)c2n(c3c(c(OC)ccc3)c2)C1=O,"[-0.190596, 0.512961, -0.435098, -0.45653, -0.014537, -0.140725, -0.213808, 0.442443, -0.517433, 0.00225, -0.140899, 0.174936, -0.094514, 0.242988, -0.192583, -0.134298, -0.265168, -0.04604, -0.21556, -0.147363, 0.493614, -0.468734, 0.1571, 0.165989, 0.166217, 0.131522, 0.106301, 0.124907, 0.123666, 0.099375, 0.11302, 0.09971, 0.122227, 0.112657, 0.130658, 0.151343]"
Cn1cnnc1CN1CCCC(C)(Cc2ccc3c(c2)OCO3)C1,"[-0.224109, 0.005013, 0.045142, -0.284296, -0.308092, 0.21859, -0.119393, -0.183977, -0.027418, -0.14208, -0.174036, 0.177712, -0.383925, -0.230006, 0.109492, -0.168866, -0.202217, 0.143237, 0.156007, -0.253357, -0.26007, 0.228203, -0.259077, -0.087421, 0.131365, 0.113365, 0.121013, 0.129685, 0.103703, 0.092743, 0.046079, 0.06753, 0.078728, 0.075419, 0.074931, 0.074259, 0.100801, 0.107959, 0.107142, 0.083445, 0.084965, 0.108539, 0.133672, 0.135212, 0.067029, 0.073183, 0.047572, 0.066602]"
O=c1cc(Br)c(-c2ccccc2)n[nH]1,"[-0.578012, 0.528627, -0.250695, 0.088829, -0.058669, 0.111468, 0.027647, -0.131751, -0.084643, -0.099138, -0.081867, -0.132607, -0.178382, -0.191055, 0.167671, 0.112273, 0.107339, 0.107147, 0.104905, 0.113165, 0.317749]"
Cc1nc2c(s1)CNc1c(ccc3c1OCC3)C2,"[-0.393786, 0.270849, -0.42541, 0.175983, -0.081427, -0.048245, 0.015561, -0.394301, 0.054096, 0.039485, -0.187864, -0.153594, -0.005045, 0.115746, -0.259936, 0.075363, -0.185199, -0.193235, 0.145578, 0.137782, 0.137722, 0.084624, 0.059685, 0.26341, 0.106456, 0.111159, 0.068728, 0.068089, 0.09616, 0.096777, 0.0965, 0.108286]"
CCC1(C)CC(O)(CCNCc2ccccc2)CCO1,"[-0.318042, -0.169424, 0.343975, -0.430803, -0.294034, 0.372224, -0.605187, -0.256988, 0.026046, -0.425028, -0.025773, 0.083471, -0.155394, -0.092167, -0.112959, -0.096722, -0.134816, -0.277171, 0.09523, -0.346081, 0.09879, 0.098881, 0.100858, 0.080345, 0.078263, 0.110896, 0.120394, 0.1094, 0.103031, 0.109225, 0.37629, 0.09125, 0.086975, 0.054263, 0.040039, 0.239689, 0.072421, 0.04607, 0.10317, 0.10041, 0.100015, 0.100972, 0.101165, 0.100123, 0.097551, 0.058511, 0.040647]"
Cc1nc2c(C#N)c(C)nn2c(Cl)c1CC(F)(F)F,"[-0.409127, 0.325432, -0.404793, 0.275032, -0.21932, 0.321999, -0.466378, 0.282335, -0.391581, -0.355834, 0.083159, 0.176587, -0.005234, -0.071968, -0.34519, 0.79665, -0.254806, -0.256243, -0.254128, 0.142461, 0.14581, 0.142605, 0.145865, 0.145216, 0.145017, 0.153511, 0.152925]"
O1[C@H](/C=C/C=C/[C@H](O)C)[C@@H]2[C@H]([C@@H](O)[C@@H](O)[C@H](O)C2)C1,"[-0.336334, 0.175618, -0.157333, -0.113436, -0.102074, -0.19496, 0.301396, -0.583482, -0.387777, -0.049445, -0.092047, 0.172145, -0.550097, 0.119672, -0.563702, 0.18865, -0.578841, -0.232092, 0.04465, 0.045422, 0.11506, 0.102927, 0.105331, 0.10805, 0.024754, 0.372908, 0.115083, 0.116958, 0.114913, 0.073656, 0.076794, 0.039046, 0.373072, 0.052825, 0.380521, 0.03853, 0.382674, 0.087359, 0.090861, 0.058526, 0.064217]"
CCOC(=O)C(O)(CC(=O)Nc1ccccc1F)C(F)(F)F,"[-0.364349, 0.126058, -0.275804, 0.532794, -0.489202, 0.067313, -0.514341, -0.324277, 0.58205, -0.526122, -0.414803, 0.118787, -0.149644, -0.11314, -0.075024, -0.229239, 0.204079, -0.15133, 0.695954, -0.252872, -0.220643, -0.226888, 0.122487, 0.116835, 0.120113, 0.073889, 0.076226, 0.398037, 0.146943, 0.139983, 0.315139, 0.130978, 0.111846, 0.106308, 0.141858]"
Cc1cccc(S(=O)(=O)NCCN=C(N)N2CCC(C)CC2)c1,"[-0.381021, 0.170712, -0.133653, -0.083728, -0.097086, -0.098566, 1.162285, -0.595714, -0.592172, -0.559334, 0.017284, 0.019905, -0.52625, 0.515294, -0.713613, -0.26286, -0.011701, -0.190489, 0.08685, -0.364208, -0.186447, -0.017303, -0.147607, 0.122425, 0.125311, 0.12472, 0.116064, 0.115287, 0.122011, 0.318484, 0.060623, 0.076861, 0.04746, 0.067644, 0.327089, 0.321118, 0.058703, 0.069974, 0.074904, 0.078002, 0.039472, 0.10302, 0.098245, 0.099854, 0.082312, 0.08043, 0.072282, 0.061609, 0.125518]"
Cc1ccc(S(=O)(=O)CN(C)c2ccccc2)cc1,"[-0.382351, 0.186255, -0.156034, -0.076253, -0.123365, 1.052593, -0.58345, -0.583779, -0.212192, -0.142155, -0.227278, 0.172877, -0.188565, -0.084599, -0.118575, -0.084671, -0.17259, -0.077852, -0.157662, 0.125712, 0.122254, 0.125079, 0.12008, 0.121862, 0.129713, 0.113737, 0.111272, 0.1123, 0.086396, 0.117374, 0.10446, 0.105055, 0.105345, 0.122374, 0.119289, 0.117345]"
C[C@@H]1CCC[C@H](C)N1C(=Nc1ccc(Cl)cc1)NC1CCCCC1,"[-0.390384, 0.202488, -0.187133, -0.10838, -0.188686, 0.194109, -0.386441, -0.325994, 0.479248, -0.520809, 0.255588, -0.171406, -0.147559, 0.130284, -0.167089, -0.14653, -0.167763, -0.461601, 0.173192, -0.182595, -0.11665, -0.127619, -0.117622, -0.185598, 0.106679, 0.107407, 0.105603, 0.042629, 0.067395, 0.079401, 0.060316, 0.074227, 0.063327, 0.078504, 0.043486, 0.105503, 0.107094, 0.106921, 0.118714, 0.123503, 0.123035, 0.120537, 0.276975, 0.051594, 0.076198, 0.077492, 0.064651, 0.068099, 0.065731, 0.063543, 0.065038, 0.069545, 0.076112, 0.075694]"
CN(CC1CCCN1)c1cccc(Br)n1,"[-0.220342, -0.125338, -0.085738, 0.141248, -0.178734, -0.145833, 0.017744, -0.473462, 0.344417, -0.251189, -0.004748, -0.243161, 0.277344, -0.159447, -0.425832, 0.10861, 0.113244, 0.096109, 0.071405, 0.084034, 0.048397, 0.068558, 0.075576, 0.070493, 0.069093, 0.043718, 0.066201, 0.250358, 0.122153, 0.112653, 0.13247]"
Cc1ncc2c(c1CNC(=O)c1nnc3n1CCCCC3)CCNC2,"[-0.401401, 0.264835, -0.398359, 0.041441, -0.017379, 0.06545, -0.087004, 0.001084, -0.383814, 0.491208, -0.564721, 0.091447, -0.231857, -0.332295, 0.275059, -0.039942, -0.037854, -0.147511, -0.132871, -0.11362, -0.205225, -0.186053, 0.016574, -0.437039, -0.012132, 0.129962, 0.127387, 0.126593, 0.086879, 0.072086, 0.067207, 0.300223, 0.083071, 0.107061, 0.085132, 0.086841, 0.072967, 0.070322, 0.078155, 0.078004, 0.106414, 0.117672, 0.095562, 0.095087, 0.07162, 0.040411, 0.257145, 0.074343, 0.051834]"
s1c2c(cccc2)cc1C(N(O)C(=O)NCCO)C,"[-0.010391, 0.011295, 0.064934, -0.135241, -0.112853, -0.10047, -0.138579, -0.222153, -0.008331, 0.125572, -0.123976, -0.424606, 0.593817, -0.587029, -0.442593, -0.017142, 0.087843, -0.547151, -0.38924, 0.115306, 0.105938, 0.107652, 0.118689, 0.141359, 0.087191, 0.369505, 0.30361, 0.085224, 0.083275, 0.052419, 0.070948, 0.36008, 0.127092, 0.122014, 0.125993]"
OC1(CCCC)c2nc3c(c(N)c2CC1C)cccc3,"[-0.57699, 0.260705, -0.216357, -0.124606, -0.07149, -0.328309, 0.169426, -0.437, 0.210242, -0.081015, 0.249912, -0.639787, -0.126458, -0.172238, -0.003394, -0.354928, -0.128806, -0.112648, -0.083578, -0.162809, 0.373945, 0.086816, 0.083039, 0.061571, 0.07098, 0.068306, 0.061948, 0.09489, 0.098414, 0.097062, 0.327617, 0.331706, 0.084393, 0.081877, 0.06644, 0.101653, 0.107245, 0.106849, 0.101304, 0.105416, 0.10185, 0.116809]"
S=C(SCC1=CCOC1=O)NCc1ccccc1,"[-0.457937, 0.243942, -0.073526, -0.138638, -0.061374, -0.108908, 0.04691, -0.29611, 0.547605, -0.519209, -0.279946, -0.014952, 0.06443, -0.140537, -0.091727, -0.098031, -0.092695, -0.142431, 0.142159, 0.121431, 0.14244, 0.103939, 0.101164, 0.293888, 0.084096, 0.083226, 0.110566, 0.104392, 0.106259, 0.107193, 0.112378]"
OCC1CC1c1ccc(Cl)c(C(F)(F)F)c1,"[-0.564506, 0.108134, -0.051637, -0.267594, -0.086359, 0.098696, -0.107692, -0.145236, 0.143242, -0.108968, -0.183959, 0.771958, -0.257252, -0.257159, -0.240918, -0.129922, 0.379386, 0.048028, 0.04168, 0.091146, 0.121724, 0.124169, 0.097326, 0.119187, 0.13256, 0.123965]"
Cc1nn(C)c(C)c1OS(=O)(=O)c1c(Cl)cccc1Cl,"[-0.370699, 0.154568, -0.404119, 0.16062, -0.241914, 0.081042, -0.370639, 0.010934, -0.318056, 1.196942, -0.541878, -0.540759, -0.230446, 0.177565, -0.073713, -0.16353, -0.014704, -0.159758, 0.174177, -0.071057, 0.122034, 0.132456, 0.126787, 0.114879, 0.135365, 0.115421, 0.130224, 0.139066, 0.131326, 0.135899, 0.125297, 0.13667]"
CCOC(=O)COc1nc(C(F)(F)F)cc(C(F)(F)F)c1C#N,"[-0.363562, 0.125446, -0.295243, 0.590418, -0.512784, -0.086994, -0.194197, 0.413506, -0.370955, 0.104393, 0.734179, -0.240417, -0.230677, -0.240785, -0.165394, -0.046863, 0.75237, -0.22865, -0.235698, -0.235027, -0.072924, 0.280438, -0.380347, 0.118058, 0.115741, 0.115906, 0.069035, 0.07033, 0.125429, 0.128188, 0.157082]"
Cc1csc2nc(Cl)c(C3CC3C(=O)O)n12,"[-0.383056, 0.230121, -0.30962, 0.083709, 0.217488, -0.470484, 0.147975, -0.081737, 0.014078, -0.044, -0.235726, -0.181814, 0.696964, -0.572745, -0.539665, -0.061137, 0.137594, 0.145303, 0.131958, 0.175898, 0.09919, 0.134675, 0.125577, 0.118135, 0.421318]"
CC1CCCC(C)N1C(=O)C1(C)Oc2ccccc2NC1=O,"[-0.389018, 0.17006, -0.183107, -0.109022, -0.185559, 0.183704, -0.387908, -0.212052, 0.420309, -0.543674, 0.121748, -0.39808, -0.239947, 0.163554, -0.192095, -0.106782, -0.113744, -0.184945, 0.126572, -0.386717, 0.513549, -0.531404, 0.10897, 0.115872, 0.115377, 0.047004, 0.071887, 0.087642, 0.068141, 0.069615, 0.074144, 0.089725, 0.056511, 0.119702, 0.11457, 0.110075, 0.13079, 0.138747, 0.140149, 0.133794, 0.107009, 0.108282, 0.126967, 0.329586]"
CCCN(Cc1cncs1)C1CC(OCC)C1(C)C,"[-0.322958, -0.095543, -0.041664, -0.19804, -0.06371, -0.001324, -0.050235, -0.322489, -0.007845, 0.046967, 0.067141, -0.274625, 0.140962, -0.292147, 0.110885, -0.365458, 0.126887, -0.373282, -0.382283, 0.099838, 0.098559, 0.097369, 0.065362, 0.062446, 0.055025, 0.065007, 0.086031, 0.074595, 0.119773, 0.134703, 0.051807, 0.105759, 0.09137, 0.032277, 0.046586, 0.04177, 0.114021, 0.113244, 0.11043, 0.099853, 0.104107, 0.1056, 0.111456, 0.104692, 0.107079]"
Clc1ncc(Cn2c(=N[N+]([O-])=O)scc2)cc1N=[N+]=[N-],"[-0.090972, 0.198895, -0.329883, 0.03921, 0.038815, -0.063825, -0.012679, 0.270885, -0.460013, 0.733071, -0.429319, -0.446345, 0.10273, -0.224715, -0.023448, -0.140956, 0.112435, -0.24918, 0.384753, -0.193948, 0.098146, 0.117098, 0.112117, 0.180647, 0.138803, 0.137678]"
Nc1ccc(Cl)c2c(NC(CO)C(=O)O)nccc12,"[-0.650925, 0.261248, -0.220741, -0.145546, 0.090773, -0.134637, -0.102838, 0.371113, -0.427481, -0.033324, 0.078179, -0.528392, 0.64565, -0.544519, -0.546021, -0.409424, 0.08842, -0.224239, 0.017282, 0.330951, 0.319732, 0.129411, 0.126015, 0.277968, 0.106986, 0.056788, 0.084873, 0.357652, 0.424246, 0.087659, 0.11314]"
COc1cc(OC)nc(Sc2cccc(F)c2C(=O)O)n1,"[-0.121527, -0.214539, 0.479191, -0.444443, 0.475295, -0.209063, -0.125389, -0.517052, 0.397067, -0.095083, 0.09346, -0.145851, -0.03783, -0.213117, 0.295982, -0.143674, -0.201422, 0.679385, -0.536821, -0.545276, -0.49586, 0.104383, 0.10911, 0.104143, 0.174233, 0.102994, 0.109024, 0.103864, 0.122227, 0.119164, 0.148319, 0.429107]"
Nc1ccc(F)c2c1CN(C1CC1)S(=O)(=O)C21CC1,"[-0.655023, 0.234166, -0.188934, -0.221173, 0.221802, -0.149355, -0.078382, -0.06575, -0.033279, -0.322367, 0.107676, -0.251248, -0.244474, 1.105553, -0.563643, -0.587402, -0.023833, -0.22219, -0.220769, 0.303819, 0.32047, 0.12172, 0.14312, 0.069642, 0.092319, 0.066886, 0.121475, 0.127797, 0.120364, 0.128647, 0.139014, 0.134312, 0.136633, 0.132409]"
COc1ccccc1C(C)N(C)S(=O)(=O)C(C)C(F)(F)F,"[-0.134519, -0.200759, 0.216351, -0.242724, -0.072964, -0.134481, -0.116667, -0.071801, 0.149088, -0.372027, -0.303127, -0.200314, 1.131974, -0.55496, -0.547983, -0.296702, -0.331355, 0.783104, -0.24641, -0.239839, -0.249851, 0.111021, 0.098011, 0.097329, 0.117991, 0.105635, 0.103952, 0.104813, 0.062128, 0.115908, 0.129642, 0.120235, 0.118615, 0.096945, 0.11328, 0.134546, 0.136586, 0.130958, 0.138374]"
CC(Nc1ccnc2ccsc12)c1nnc2ccccn12,"[-0.379531, 0.155757, -0.456151, 0.240202, -0.236414, 0.109627, -0.380687, 0.215433, -0.191389, -0.151535, 0.051153, -0.116018, 0.165644, -0.242543, -0.340113, 0.261959, -0.170252, -0.066157, -0.151254, 0.011747, -0.043363, 0.122798, 0.123695, 0.117717, 0.057994, 0.272693, 0.122768, 0.083816, 0.14326, 0.155222, 0.14484, 0.121293, 0.132797, 0.114993]"
Nc1nc(=O)c(CN(Cc2ccccc2)Cc2ccccc2)n[nH]1,"[-0.678984, 0.586273, -0.600541, 0.506804, -0.544743, 0.072364, -0.100769, -0.165624, -0.072019, 0.086382, -0.147665, -0.092599, -0.115313, -0.097438, -0.141313, -0.075373, 0.087231, -0.150175, -0.096398, -0.10728, -0.088596, -0.1272, -0.158239, -0.26751, 0.357131, 0.366214, 0.096605, 0.096975, 0.050752, 0.082705, 0.098697, 0.095302, 0.096664, 0.097589, 0.100424, 0.083133, 0.048412, 0.097021, 0.096126, 0.097718, 0.098044, 0.101199, 0.328013]"
Brc1ccc(C(S(=O)(=O)N)(F)F)cc1,"[-0.122249, 0.128649, -0.131017, -0.066326, -0.073844, 0.34833, 1.098434, -0.543373, -0.541553, -0.792363, -0.186325, -0.187261, -0.070139, -0.130449, 0.132052, 0.123218, 0.376887, 0.377783, 0.127122, 0.132424]"
CC(C)c1nnc2sc(-c3nc4ncccn4n3)nn12,"[-0.358486, 0.064637, -0.35339, 0.221693, -0.276345, -0.295826, 0.159551, 0.075979, 0.090772, 0.294097, -0.472421, 0.415311, -0.375046, 0.152686, -0.208068, 0.059757, 0.125825, -0.345375, -0.183242, 0.048225, 0.11105, 0.11427, 0.115295, 0.075511, 0.113603, 0.109809, 0.114074, 0.11004, 0.152571, 0.143441]"
[O-][N+](=O)c1ccc(N/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1,"[-0.4012, 0.584263, -0.403335, 0.029974, -0.085782, -0.186125, 0.243638, -0.263694, 0.144858, -0.25541, 0.45179, -0.515335, -0.028197, 0.17941, -0.195604, -0.082665, -0.128885, -0.082303, -0.189217, -0.305833, 0.245753, -0.398613, -0.184165, -0.085829, 0.131763, 0.13798, 0.284605, 0.114716, 0.125721, 0.106591, 0.102292, 0.107191, 0.111744, 0.133618, 0.147161, 0.133757, 0.137627, 0.137739]"
Cc1cc(C(=O)O)c(C)n1-n1c(C)cc(C(=O)O)c1C,"[-0.38787, 0.159695, -0.270546, -0.214777, 0.663169, -0.585316, -0.55036, 0.190474, -0.400383, 0.00864, 0.00994, 0.171928, -0.38911, -0.291417, -0.240711, 0.657992, -0.551981, -0.547175, 0.198813, -0.40228, 0.126036, 0.148043, 0.12765, 0.146299, 0.423178, 0.153311, 0.134815, 0.132431, 0.147413, 0.128671, 0.129301, 0.1413, 0.409103, 0.131624, 0.155176, 0.136922]"
Cc1ccc(S(=O)(=O)NCC2OCC(NC3COC3)C2O)cc1,"[-0.382782, 0.184071, -0.155336, -0.071967, -0.124323, 1.165529, -0.57494, -0.588221, -0.552081, -0.038271, 0.113036, -0.306477, 0.008157, 0.078172, -0.491322, 0.106391, 0.004759, -0.323416, -0.010231, 0.167869, -0.572774, -0.077969, -0.155026, 0.123694, 0.127037, 0.122351, 0.118126, 0.115417, 0.314724, 0.08493, 0.075256, 0.059207, 0.073741, 0.055523, 0.057597, 0.2523, 0.064037, 0.067719, 0.076729, 0.066917, 0.070703, 0.048167, 0.380199, 0.122548, 0.12023]"
CCN1CC2(C(=O)O)CN(c3nnnn3-c3ccccc3)CC2C1=O,"[-0.359325, 0.034613, -0.176893, -0.069301, -0.021706, 0.644739, -0.532108, -0.539692, -0.077703, -0.173816, 0.321939, -0.34888, -0.069022, -0.158373, -0.002988, 0.151797, -0.162271, -0.073679, -0.098136, -0.071149, -0.160404, -0.023646, -0.157631, 0.485991, -0.539135, 0.114522, 0.119698, 0.103897, 0.080263, 0.070121, 0.089039, 0.080972, 0.426155, 0.092943, 0.092486, 0.127737, 0.113617, 0.110277, 0.112787, 0.127689, 0.0907, 0.103552, 0.120323]"
N#CC(Cc1ccccc1F)C(=O)NC1CCCCC1,"[-0.452332, 0.310562, -0.128001, -0.164181, -0.022134, -0.115519, -0.118477, -0.067492, -0.230035, 0.238898, -0.156339, 0.538717, -0.53735, -0.454336, 0.177065, -0.186185, -0.120551, -0.126927, -0.119503, -0.185393, 0.126686, 0.109369, 0.11206, 0.112618, 0.109021, 0.108304, 0.139866, 0.309849, 0.062372, 0.080335, 0.077872, 0.070786, 0.06804, 0.066921, 0.066044, 0.071207, 0.069069, 0.080778, 0.078317]"
CCC(C#N)(CC)NC(=O)c1ccc(Br)o1,"[-0.321527, -0.162651, 0.249837, 0.264475, -0.437407, -0.144846, -0.3302, -0.478381, 0.502009, -0.508381, 0.07272, -0.173429, -0.231904, 0.211564, -0.050008, -0.146402, 0.107533, 0.102203, 0.115693, 0.103033, 0.096213, 0.098607, 0.094165, 0.108699, 0.114974, 0.111323, 0.30626, 0.158379, 0.167451]"
N#CC1C(=O)Nc2[nH]n(-c3ccccc3)c(=O)c2C1c1ccco1,"[-0.428208, 0.309415, -0.156593, 0.583344, -0.501016, -0.416586, 0.33323, -0.29531, -0.122013, 0.171195, -0.189087, -0.082463, -0.122149, -0.078718, -0.177471, 0.458783, -0.5084, -0.282914, -0.003026, 0.171877, -0.228884, -0.195776, 0.023754, -0.164632, 0.159294, 0.359411, 0.304027, 0.109248, 0.106133, 0.103511, 0.10729, 0.129256, 0.10718, 0.152083, 0.143193, 0.121023]"
Fc1ccc2c(c1)-n1nc(C(F)(F)F)nc1CN2,"[-0.162944, 0.285289, -0.214951, -0.174676, 0.146695, 0.071847, -0.280823, 0.109964, -0.282048, 0.098704, 0.750124, -0.244689, -0.229441, -0.243119, -0.436231, 0.283456, -0.039292, -0.379227, 0.145301, 0.130805, 0.159092, 0.10862, 0.091042, 0.306502]"
O=C1NCCCc2[nH]c(C3C4CC5CC(C4)CC3C5)nc21,"[-0.597154, 0.526216, -0.435443, 0.028485, -0.145509, -0.180867, 0.144811, -0.336561, 0.320667, -0.115643, 0.021044, -0.190372, 0.040142, -0.192356, 0.041615, -0.191542, -0.188825, 0.019617, -0.18785, -0.460902, -0.040677, 0.31, 0.060176, 0.079183, 0.080677, 0.085436, 0.092719, 0.097169, 0.300094, 0.087149, 0.057443, 0.062553, 0.079907, 0.046397, 0.07063, 0.070891, 0.047649, 0.073898, 0.075653, 0.073073, 0.07443, 0.056231, 0.060697, 0.079051]"
CC(C)(C)OC(=O)NCc1cc(N)c(C(=O)O)cn1,"[-0.436934, 0.456034, -0.436667, -0.423328, -0.361513, 0.728945, -0.623715, -0.477434, -0.029024, 0.260787, -0.324543, 0.367173, -0.622639, -0.271733, 0.659222, -0.571745, -0.545491, 0.135013, -0.425311, 0.120748, 0.124466, 0.128183, 0.127736, 0.122184, 0.123956, 0.119951, 0.121125, 0.121894, 0.321403, 0.076601, 0.089191, 0.143732, 0.348681, 0.336661, 0.423369, 0.093023]"
COC(=O)C(C)S(=O)(=O)N1CCCC(CC(=O)O)C1,"[-0.124711, -0.243053, 0.602802, -0.515722, -0.231872, -0.33048, 1.122985, -0.555985, -0.566375, -0.31745, -0.020702, -0.142256, -0.157872, 0.047105, -0.315447, 0.707197, -0.562379, -0.562638, -0.05211, 0.108562, 0.114406, 0.105146, 0.142284, 0.129341, 0.125409, 0.135287, 0.066953, 0.092243, 0.081075, 0.084488, 0.076325, 0.079673, 0.061694, 0.123519, 0.130753, 0.420311, 0.069959, 0.071537]"
O=c1c(-c2cscn2)c(C(F)(F)F)oc2cc(O)ccc12,"[-0.47293, 0.410669, -0.143651, 0.192623, -0.242121, 0.095626, 0.016746, -0.331072, 0.059163, 0.723242, -0.235867, -0.226067, -0.236282, -0.145757, 0.27656, -0.333135, 0.370856, -0.491159, -0.261532, -0.03066, -0.171471, 0.180429, 0.144008, 0.173431, 0.416295, 0.138991, 0.123064]"
CCCC(C(=O)O)n1nnnc1C(Cl)(Cl)Cl,"[-0.322292, -0.085058, -0.161145, -0.040461, 0.620413, -0.527638, -0.526151, 0.082932, -0.089381, -0.069431, -0.256659, 0.132069, 0.249752, -0.07943, -0.06538, -0.055661, 0.104643, 0.100643, 0.104907, 0.069294, 0.071911, 0.102659, 0.106487, 0.098487, 0.434493]"
O=C1N2C(=C(C#N)C(=O)CCC2)Nc2c1cccc2,"[-0.50041, 0.494532, -0.164029, 0.355722, -0.331436, 0.297962, -0.486088, 0.488312, -0.485338, -0.255494, -0.134097, -0.018991, -0.348297, 0.242927, -0.154325, -0.061203, -0.123033, -0.038037, -0.201267, 0.114552, 0.110539, 0.09808, 0.096666, 0.086778, 0.101851, 0.322218, 0.121577, 0.11695, 0.115784, 0.137596]"
N#Cc1sc(CCN)nc1-c1ccc(Cl)s1,"[-0.422688, 0.286326, -0.124408, 0.064565, 0.232519, -0.217301, 0.087605, -0.689134, -0.368731, 0.190176, -0.042419, -0.103908, -0.185736, 0.060201, -0.048178, 0.078921, 0.123056, 0.111894, 0.041902, 0.063285, 0.28201, 0.287415, 0.137553, 0.155076]"
CCOC(=O)C1=C(CC)Nc2ccccc2NC1=N,"[-0.361526, 0.125805, -0.290559, 0.624925, -0.553155, -0.370314, 0.268117, -0.153842, -0.319671, -0.338265, 0.131869, -0.183665, -0.116314, -0.095945, -0.196461, 0.159916, -0.45591, 0.48757, -0.704279, 0.115914, 0.114689, 0.112451, 0.061583, 0.066611, 0.098507, 0.101634, 0.107057, 0.106899, 0.102425, 0.303228, 0.117453, 0.108357, 0.107842, 0.120029, 0.288387, 0.308636]"
COc1cc2c(c(OC)c1)C(CN)N(c1ccccc1O)C2,"[-0.13097, -0.212387, 0.289469, -0.329048, 0.094392, -0.151512, 0.248725, -0.185329, -0.132963, -0.381183, 0.092733, 0.024167, -0.70007, -0.171478, 0.082779, -0.198222, -0.123196, -0.120185, -0.25072, 0.225054, -0.487168, -0.052966, 0.09596, 0.096112, 0.107863, 0.124638, 0.110366, 0.100147, 0.10015, 0.138231, 0.056596, 0.064207, 0.042311, 0.268771, 0.280665, 0.102419, 0.102833, 0.101317, 0.122236, 0.392183, 0.085206, 0.077866]"
O=C(OCc1ccc(C2=CC(=O)CC(C)(C)C2=O)cc1)C,"[-0.551721, 0.684849, -0.303143, 0.022652, 0.069074, -0.1386, -0.126946, 0.056547, 0.011149, -0.226212, 0.490512, -0.479557, -0.309631, 0.141346, -0.37774, -0.380781, 0.387786, -0.413606, -0.116679, -0.139814, -0.49785, 0.090304, 0.083804, 0.11378, 0.110911, 0.137904, 0.12359, 0.13126, 0.122417, 0.109008, 0.126872, 0.112831, 0.113221, 0.117191, 0.116199, 0.117244, 0.162474, 0.158734, 0.150623]"
O=C(OCC)c1ncn2c1CN(C)C(=O)c1c-2ccc(C#CC)c1,"[-0.54946, 0.564584, -0.269793, 0.12129, -0.365786, -0.056209, -0.380598, 0.112537, -0.045413, 0.09388, -0.094552, -0.117428, -0.221767, 0.47217, -0.536024, -0.099756, 0.147776, -0.161539, -0.099056, 0.152686, -0.215106, -0.002437, -0.293038, -0.118575, 0.06665, 0.064781, 0.116498, 0.116389, 0.116122, 0.124263, 0.095923, 0.128648, 0.122088, 0.106574, 0.112515, 0.128499, 0.122144, 0.13637, 0.138015, 0.137065, 0.129067]"
CCn1c2cc(N3CCN(C)CC3)c(F)cc2n2c(=O)[nH]c(=O)cc12,"[-0.360211, 0.040262, -0.105124, 0.092862, -0.279309, 0.078125, -0.131671, -0.05617, -0.051922, -0.18792, -0.23026, -0.0439, -0.040077, 0.185654, -0.146968, -0.281092, 0.107307, -0.186466, 0.661092, -0.575921, -0.496456, 0.596154, -0.591873, -0.502875, 0.3128, 0.117092, 0.115392, 0.122444, 0.086144, 0.087849, 0.129161, 0.083725, 0.064491, 0.089664, 0.060338, 0.098733, 0.101438, 0.074157, 0.05692, 0.070949, 0.086721, 0.067161, 0.164647, 0.346207, 0.170724]"
COc1c(Cl)cc(Cl)cc1C(C)OCC(=O)O,"[-0.131206, -0.240917, 0.133731, 0.070867, -0.094815, -0.220649, 0.16292, -0.132337, -0.190095, -0.012538, 0.215774, -0.403189, -0.289082, -0.096425, 0.669262, -0.560049, -0.572082, 0.114569, 0.096594, 0.089645, 0.152443, 0.133241, 0.047743, 0.121248, 0.128582, 0.127674, 0.127048, 0.112211, 0.439831]"
CCN1C(C(C)=O)C(=O)c2ccccc2S1(=O)=O,"[-0.355922, 0.048884, -0.322449, -0.118965, 0.526933, -0.478204, -0.439339, 0.412861, -0.428484, -0.026637, -0.067256, -0.070191, -0.052749, -0.073598, -0.108789, 1.109878, -0.545313, -0.578111, 0.117329, 0.11381, 0.110525, 0.071746, 0.083209, 0.104147, 0.149425, 0.162326, 0.153056, 0.126568, 0.120398, 0.123211, 0.131703]"
O=S(=O)(CS(=O)(=O)Oc1ccccc1)Oc1ccccc1,"[-0.541824, 1.276877, -0.541567, -0.506624, 1.275932, -0.541053, -0.540338, -0.36131, 0.29292, -0.232471, -0.059867, -0.123003, -0.071669, -0.208315, -0.359399, 0.293567, -0.231493, -0.058886, -0.128452, -0.068315, -0.208112, 0.228754, 0.230539, 0.134109, 0.109285, 0.105231, 0.107868, 0.136315, 0.13036, 0.111965, 0.108476, 0.106655, 0.133848]"
Nc1nc(Oc2ccccc2F)c(I)c(=O)[nH]1,"[-0.666517, 0.642116, -0.579467, 0.451832, -0.228888, 0.146967, -0.164696, -0.102846, -0.080755, -0.216778, 0.204471, -0.13252, -0.343209, -0.040785, 0.564106, -0.573619, -0.463762, 0.358396, 0.366763, 0.140361, 0.110911, 0.112159, 0.145079, 0.350681]"
[O-][N+](=O)c1ccc(/C(O)=C(\C#N)c2nc3c(n2C)cccc3)cc1,"[-0.383998, 0.582318, -0.38044, 0.064288, -0.094483, -0.082794, 0.004806, 0.297718, -0.438414, -0.187702, 0.291494, -0.448567, 0.289451, -0.483789, 0.151823, 0.07792, -0.036299, -0.21575, -0.186273, -0.099855, -0.11912, -0.155307, -0.104419, -0.099721, 0.141352, 0.131137, 0.412423, 0.108286, 0.118011, 0.127931, 0.11711, 0.105262, 0.105664, 0.123051, 0.12765, 0.139235]"
CCOC(=O)c1ccc(Oc2nccnc2Cl)cc1,"[-0.368102, 0.125656, -0.286159, 0.567957, -0.546412, -0.081867, -0.065434, -0.189878, 0.273663, -0.245032, 0.324446, -0.348986, 0.059834, 0.024434, -0.29522, 0.15311, -0.079991, -0.193853, -0.057813, 0.116982, 0.115725, 0.11635, 0.067664, 0.067105, 0.118743, 0.142477, 0.110125, 0.106626, 0.146435, 0.121417]"
CC(NCc1sc2ccccc2c1Cl)C(N)=O,"[-0.384129, 0.081683, -0.44017, -0.009904, -0.036191, -0.012437, 0.023256, -0.134363, -0.094548, -0.103097, -0.123275, 0.002669, 0.02283, -0.065457, 0.597774, -0.706163, -0.571021, 0.11472, 0.105074, 0.114774, 0.062744, 0.243809, 0.077653, 0.099413, 0.120473, 0.107461, 0.108084, 0.107046, 0.344402, 0.346887]"
BrC1c2c(c(O)ccc2)C(=O)c2c(O)cccc21,"[-0.185991, 0.018968, 0.081449, -0.223341, 0.35397, -0.47883, -0.223109, -0.030281, -0.181247, 0.431822, -0.479837, -0.223128, 0.354198, -0.478623, -0.225039, -0.030368, -0.185458, 0.083548, 0.114972, 0.383162, 0.136396, 0.114849, 0.116531, 0.38362, 0.137565, 0.114498, 0.119703]"
Cc1nc2c(c(C)c1CC(=O)OCC1CC=CCC1C)c(=O)[nH]n2C,"[-0.409841, 0.304954, -0.441769, 0.282135, -0.252546, 0.195744, -0.384266, -0.074808, -0.299607, 0.625795, -0.528543, -0.285168, 0.032979, -0.031661, -0.147985, -0.124441, -0.124401, -0.14895, 0.05409, -0.359551, 0.522148, -0.547397, -0.375102, -0.015237, -0.243209, 0.133731, 0.132077, 0.132153, 0.127034, 0.132923, 0.132729, 0.129489, 0.12842, 0.074911, 0.072154, 0.063664, 0.082978, 0.086253, 0.090438, 0.089072, 0.076757, 0.081306, 0.042703, 0.103584, 0.103653, 0.105974, 0.309781, 0.106632, 0.115854, 0.122364]"
COc1ccc2c3c1OC1CC(O)CCC31CCN(C)C2,"[-0.132017, -0.197212, 0.15424, -0.240524, -0.162021, 0.033703, -0.104199, 0.109558, -0.26575, 0.174245, -0.27229, 0.271138, -0.594495, -0.179946, -0.1728, 0.071531, -0.191498, -0.022977, -0.18397, -0.228759, -0.063446, 0.094955, 0.095646, 0.108416, 0.115418, 0.105266, 0.049668, 0.107469, 0.094849, 0.014964, 0.37892, 0.07554, 0.097812, 0.083718, 0.081949, 0.082366, 0.088564, 0.045463, 0.063706, 0.09594, 0.074032, 0.099062, 0.082396, 0.061369]"
OCCNc1nc(-c2ccc(Cl)cc2)nnc1-c1cccs1,"[-0.55842, 0.091086, -0.004301, -0.341304, 0.348336, -0.440296, 0.339317, -0.005136, -0.084505, -0.158331, 0.164824, -0.13999, -0.160255, -0.084238, -0.296252, -0.159146, 0.045201, -0.027465, -0.160722, -0.114728, -0.186394, 0.084397, 0.375624, 0.056139, 0.046749, 0.079279, 0.095109, 0.283389, 0.117151, 0.135251, 0.130368, 0.113403, 0.13124, 0.128808, 0.155811]"
O=c1c2ccccc2nc2sc3nc4ccccc4c(=O)n3n12,"[-0.459899, 0.472976, -0.13264, -0.071124, -0.102848, -0.060312, -0.16236, 0.238034, -0.428212, 0.266182, 0.06676, 0.269066, -0.429321, 0.237639, -0.16338, -0.058455, -0.101935, -0.071206, -0.136446, 0.473094, -0.459261, -0.067815, -0.066789, 0.117235, 0.114728, 0.113869, 0.127544, 0.128614, 0.113585, 0.11184, 0.120837]"
CNC1CC(c2ccccc2)N(C)C2CCCC12O,"[-0.17778, -0.399162, 0.08999, -0.232539, 0.082945, 0.051726, -0.135215, -0.101065, -0.115801, -0.099907, -0.15063, -0.188163, -0.235188, 0.039884, -0.179745, -0.113782, -0.222464, 0.262995, -0.607088, 0.087868, 0.068288, 0.097547, 0.234848, 0.038551, 0.091986, 0.086161, 0.063369, 0.091439, 0.100685, 0.097122, 0.099448, 0.102321, 0.096251, 0.09797, 0.074901, 0.060512, 0.080112, 0.078125, 0.072466, 0.062442, 0.079779, 0.087221, 0.381576]"
S1(=O)(=O)CC(N(C(=S)SCc2ccccc2)C)CC1,"[1.157347, -0.601412, -0.61352, -0.376695, 0.154099, -0.020145, 0.170334, -0.438504, -0.078156, -0.179866, 0.106651, -0.144006, -0.095346, -0.098731, -0.094481, -0.146182, -0.231986, -0.167605, -0.302888, 0.158515, 0.148314, 0.068441, 0.11419, 0.115741, 0.113766, 0.106632, 0.10374, 0.107235, 0.114569, 0.114641, 0.131209, 0.116369, 0.094572, 0.105412, 0.135975, 0.151772]"
O=C1C=COC(/C=C/c2cc(OC)c(OC)cc2)C1,"[-0.510746, 0.513247, -0.403751, 0.177273, -0.223585, 0.223949, -0.173092, -0.128764, 0.101559, -0.287453, 0.163316, -0.197272, -0.128256, 0.152043, -0.19519, -0.13021, -0.228571, -0.153927, -0.332521, 0.155345, 0.106071, 0.058357, 0.115964, 0.110515, 0.122467, 0.096331, 0.109186, 0.096801, 0.096145, 0.095846, 0.109824, 0.120083, 0.10717, 0.129374, 0.132473]"
COC(=O)CCC1=C(CC(=O)OC)c2ccccc2CC1,"[-0.125116, -0.270421, 0.629406, -0.536862, -0.282018, -0.151719, 0.065105, -0.012722, -0.311713, 0.633803, -0.53988, -0.25829, -0.128436, 0.007845, -0.131872, -0.112562, -0.101432, -0.164272, 0.074098, -0.165707, -0.161849, 0.100674, 0.101129, 0.109256, 0.128658, 0.116761, 0.087393, 0.088948, 0.12248, 0.126567, 0.110687, 0.102541, 0.102741, 0.095945, 0.101725, 0.099522, 0.104429, 0.088954, 0.086013, 0.080886, 0.089303]"
P(=O)(Oc1ncc([N+]([O-])=O)c(C)c1)(OCC)NC(C)C,"[1.381085, -0.759894, -0.41588, 0.497624, -0.401215, 0.112133, -0.08441, 0.596077, -0.424356, -0.388879, 0.213789, -0.384649, -0.314667, -0.443861, 0.15654, -0.369681, -0.676324, 0.29616, -0.402705, -0.387927, 0.114447, 0.124679, 0.140473, 0.138989, 0.159931, 0.062748, 0.065079, 0.115584, 0.118262, 0.116418, 0.304716, 0.053226, 0.114503, 0.117739, 0.115168, 0.116411, 0.114196, 0.108471]"
Brc1ccc(-n2c(=S)n(C)n(C)c2=S)cc1,"[-0.128289, 0.120959, -0.123287, -0.128367, 0.173774, -0.141337, 0.286531, -0.427431, -0.023979, -0.234199, -0.018881, -0.2427, 0.284626, -0.427139, -0.134102, -0.120514, 0.131673, 0.136944, 0.123991, 0.117265, 0.12711, 0.126998, 0.127355, 0.120881, 0.141466, 0.130652]"
CCOC(=O)C(N)C(C(F)(F)F)C(F)(F)F,"[-0.3735, 0.129361, -0.28973, 0.558426, -0.508396, 0.086109, -0.668552, -0.424992, 0.791087, -0.236479, -0.240628, -0.251556, 0.797997, -0.250174, -0.232123, -0.253197, 0.11619, 0.120422, 0.124796, 0.071661, 0.075879, 0.093027, 0.298544, 0.297016, 0.168813]"
S=C(SCC(O)(c1c(F)cc(F)cc1)Cn1ncnc1)NC,"[-0.453951, 0.233334, -0.058181, -0.215908, 0.325667, -0.555844, -0.15358, 0.311175, -0.14019, -0.360903, 0.334469, -0.15854, -0.248015, -0.062954, -0.171909, 0.148074, -0.327643, 0.150618, -0.423658, 0.090262, -0.233655, -0.168158, 0.117555, 0.141104, 0.354916, 0.175036, 0.144145, 0.105612, 0.111092, 0.100126, 0.124045, 0.140843, 0.298379, 0.10434, 0.117257, 0.105041]"
S1(=O)(=O)NC=C(C(=O)OCC)C(c2ccc(C#N)cc2)N1,"[1.31201, -0.566684, -0.548119, -0.490936, 0.116527, -0.282568, 0.570895, -0.534519, -0.3098, 0.124495, -0.365953, 0.158046, 0.071279, -0.127601, -0.090616, 0.042765, 0.275616, -0.445025, -0.09211, -0.112315, -0.556542, 0.356901, 0.128246, 0.064195, 0.064632, 0.117146, 0.114332, 0.114317, 0.070304, 0.117552, 0.124111, 0.128095, 0.1261, 0.325226]"
Cc1cc(N(CCC#N)C(=O)COC(=O)C2CC(=O)C2)ccc1Cl,"[-0.371038, 0.116025, -0.223621, 0.171399, -0.201197, -0.021216, -0.203152, 0.344255, -0.480447, 0.479522, -0.514727, -0.068918, -0.26895, 0.599145, -0.508153, -0.096997, -0.296405, 0.533467, -0.471359, -0.301621, -0.152948, -0.141131, 0.085419, -0.123504, 0.126598, 0.123164, 0.123305, 0.130978, 0.088766, 0.096773, 0.133152, 0.139029, 0.095598, 0.130792, 0.119189, 0.134218, 0.13815, 0.134824, 0.137415, 0.13575, 0.128451]"
CC1(c2ccccc2Br)CC(O)CCN1,"[-0.425314, 0.280769, -0.002487, -0.125497, -0.106088, -0.086831, -0.146753, 0.079502, -0.14608, -0.281345, 0.272272, -0.579382, -0.209864, 0.026568, -0.439026, 0.115919, 0.117563, 0.116632, 0.106603, 0.105791, 0.111707, 0.117515, 0.087478, 0.097258, 0.018038, 0.370411, 0.090081, 0.091625, 0.066498, 0.03106, 0.245376]"
CNc1nn2c(=O)c(Cc3ccccc3N)nnc2s1,"[-0.176172, -0.310299, 0.292192, -0.330691, 0.037379, 0.407044, -0.474646, 0.086779, -0.199895, -0.009884, -0.133217, -0.152053, -0.086109, -0.230112, 0.249208, -0.67027, -0.165523, -0.29301, 0.216134, 0.040596, 0.102311, 0.126666, 0.10875, 0.313921, 0.11202, 0.108065, 0.103121, 0.10067, 0.099066, 0.114655, 0.297461, 0.315842]"
Cc1csc(CS(=O)(=O)c2nnc(N(C)C)n2C(C)C)n1,"[-0.388508, 0.280747, -0.291651, 0.076162, 0.20627, -0.353272, 1.082873, -0.563373, -0.569015, 0.029077, -0.240085, -0.308361, 0.341648, -0.158223, -0.218123, -0.217375, -0.089907, 0.219623, -0.390109, -0.390782, -0.391031, 0.129362, 0.131515, 0.130068, 0.173604, 0.179138, 0.16815, 0.108075, 0.09522, 0.109739, 0.109339, 0.108836, 0.095447, 0.069635, 0.120312, 0.115849, 0.127508, 0.12019, 0.113973, 0.127455]"
S(=O)(=O)(CCSC(c1onc(Cc2ccccc2)n1)C)C,"[1.180082, -0.608426, -0.597759, -0.323474, -0.124564, -0.110679, -0.023946, 0.37083, -0.080038, -0.30431, 0.356911, -0.238569, 0.112443, -0.163637, -0.091934, -0.110969, -0.088267, -0.13988, -0.465468, -0.351, -0.530439, 0.1336, 0.14226, 0.118947, 0.117134, 0.126709, 0.126094, 0.123267, 0.110018, 0.099963, 0.104594, 0.107327, 0.100483, 0.126231, 0.127808, 0.12513, 0.187551, 0.178216, 0.177761]"
CCOC(=O)NC(/C(O)=N/C1C=C(C(F)(F)F)C=NC1=O)C(C)C,"[-0.372011, 0.128294, -0.316147, 0.717922, -0.611774, -0.489459, 0.019885, 0.454168, -0.491822, -0.490724, 0.033479, 0.008686, -0.224018, 0.772194, -0.247155, -0.251457, -0.251624, 0.217493, -0.423209, 0.553646, -0.458786, 0.082657, -0.363639, -0.361194, 0.121837, 0.11415, 0.117267, 0.068656, 0.073938, 0.308385, 0.105711, 0.395541, 0.112023, 0.130023, 0.100396, 0.062676, 0.12028, 0.104865, 0.105123, 0.103452, 0.107672, 0.112598]"
CCCN(CCC)C1Cc2cccc3[nH]c(=S)n(c23)C1,"[-0.325069, -0.096508, -0.033958, -0.233542, -0.036784, -0.097316, -0.327143, 0.095589, -0.222351, 0.056885, -0.174675, -0.101566, -0.198798, 0.158601, -0.336692, 0.353441, -0.613432, -0.076033, 0.034457, -0.059616, 0.098842, 0.098094, 0.100123, 0.069396, 0.071166, 0.044125, 0.068874, 0.063942, 0.048113, 0.070125, 0.071376, 0.100368, 0.098247, 0.100231, 0.05983, 0.098868, 0.101547, 0.113847, 0.1058, 0.127037, 0.340983, 0.090222, 0.093354]"
Cc1ccc(S(=O)(=O)Nc2csc(C)c2C(=O)O)cc1,"[-0.384066, 0.191665, -0.155366, -0.064473, -0.135974, 1.172706, -0.559411, -0.570989, -0.529018, 0.264869, -0.346037, 0.091889, 0.123465, -0.366023, -0.253876, 0.666146, -0.560383, -0.530062, -0.069576, -0.153811, 0.124877, 0.127822, 0.124083, 0.121584, 0.122262, 0.320384, 0.163906, 0.135869, 0.128867, 0.134594, 0.425233, 0.118527, 0.120318]"
S1C(N)=C(C#N)C(c2cc(OCC)c(OCC)cc2)C(C#N)=C1N,"[-0.029605, 0.243612, -0.603132, -0.182218, 0.292083, -0.479648, -0.001102, 0.060621, -0.251521, 0.160512, -0.240629, 0.115887, -0.371387, 0.137639, -0.229536, 0.114424, -0.364196, -0.21738, -0.148245, -0.178566, 0.293937, -0.481188, 0.241051, -0.610864, 0.344641, 0.347482, 0.0896, 0.130161, 0.060203, 0.051168, 0.111401, 0.109133, 0.113875, 0.058116, 0.060145, 0.116437, 0.117748, 0.113162, 0.117467, 0.090455, 0.352409, 0.345848]"
Cc1ccc(C)c2c1N(CCC(C)C)C(=O)C21OCCO1,"[-0.35946, 0.066329, -0.136169, -0.196757, 0.171547, -0.367715, -0.185869, 0.095966, -0.154169, -0.017266, -0.193724, 0.132845, -0.368908, -0.36581, 0.395756, -0.48484, 0.322027, -0.311141, 0.035297, 0.033815, -0.311853, 0.118108, 0.108029, 0.121451, 0.106267, 0.107874, 0.120261, 0.120558, 0.11723, 0.083898, 0.071412, 0.08525, 0.078557, 0.044582, 0.100074, 0.105001, 0.105369, 0.104827, 0.101767, 0.101615, 0.069715, 0.078753, 0.070305, 0.079192]"
Cc1c(C2CCCN(C(=O)c3ccnn3C)C2)n2c(nc1=O)CCC2,"[-0.336306, -0.104753, 0.132623, -0.046502, -0.156835, -0.150744, -0.03242, -0.175038, 0.458969, -0.538313, -0.02516, -0.2528, -0.017603, -0.324165, 0.21166, -0.258292, -0.057069, -0.103637, 0.389458, -0.554257, 0.524266, -0.561661, -0.222834, -0.123294, -0.030224, 0.119562, 0.125853, 0.10589, 0.073212, 0.090348, 0.080688, 0.07968, 0.094018, 0.081708, 0.079678, 0.142884, 0.124497, 0.129385, 0.119818, 0.137434, 0.095921, 0.08779, 0.119871, 0.118124, 0.087692, 0.088756, 0.090185, 0.081935]"
CC12COC(C(CO)NC(=O)OCc3ccccc3)(OC1)OC2,"[-0.374533, 0.076755, 0.032279, -0.374313, 0.559362, -0.003557, 0.080814, -0.557536, -0.47516, 0.721262, -0.601576, -0.327503, 0.035175, 0.068894, -0.144439, -0.095018, -0.101275, -0.094675, -0.144061, -0.363336, 0.026221, -0.366684, 0.029237, 0.119359, 0.118951, 0.120389, 0.07145, 0.075201, 0.106396, 0.048052, 0.075243, 0.351603, 0.311926, 0.080411, 0.077442, 0.110916, 0.103987, 0.102183, 0.104555, 0.111502, 0.080603, 0.074401, 0.07605, 0.073048]"
O=C(O[C@@H]1CC(=O)[C@@H](OCc2ccccc2)[C@H](N=[N+]=[N-])C1)C,"[-0.552824, 0.691354, -0.324948, 0.22557, -0.327564, 0.462907, -0.439304, 0.015763, -0.284869, 0.009309, 0.054787, -0.130403, -0.091674, -0.100809, -0.094909, -0.150055, 0.120597, -0.312989, 0.39647, -0.253675, -0.263897, -0.500767, 0.059634, 0.128952, 0.140208, 0.07498, 0.082504, 0.065622, 0.10037, 0.105428, 0.104022, 0.103826, 0.107854, 0.079335, 0.111265, 0.111647, 0.161656, 0.151604, 0.163025]"
Cn1ccnc1-c1c(-c2ccccc2)ncn1CC1CNCCO1,"[-0.223565, 0.044622, -0.144191, -0.052264, -0.412026, 0.201695, -0.049727, 0.093364, 0.056991, -0.135659, -0.092354, -0.109029, -0.096227, -0.12682, -0.445291, 0.097432, 0.007054, -0.107888, 0.146655, -0.06174, -0.421582, -0.031299, 0.040981, -0.315094, 0.102363, 0.117766, 0.126315, 0.132454, 0.115971, 0.106575, 0.104698, 0.102518, 0.104658, 0.109147, 0.116633, 0.095915, 0.102262, 0.05373, 0.073395, 0.08489, 0.244942, 0.058306, 0.073812, 0.072863, 0.03675]"
O=C1CC2=C3C(=C(O)C=CC3OC1c1ccc(Cl)cc1)CC=C2,"[-0.464645, 0.450707, -0.285045, 0.080952, -0.063591, -0.076788, 0.242087, -0.485695, -0.219116, -0.132557, 0.175364, -0.290094, 0.029165, 0.047652, -0.114189, -0.15406, 0.157586, -0.146583, -0.159044, -0.110524, -0.123817, -0.080441, -0.184076, 0.122666, 0.114882, 0.397533, 0.128796, 0.121299, 0.055386, 0.077789, 0.11904, 0.12891, 0.132791, 0.12017, 0.090575, 0.092975, 0.09625, 0.107691]"
CCOC(=O)c1c(-c2ccc(Cl)cc2)[nH][nH]c1=O,"[-0.359295, 0.122804, -0.28807, 0.611049, -0.544859, -0.364558, 0.219042, 0.010625, -0.097411, -0.157685, 0.164724, -0.134911, -0.15942, -0.069544, -0.198701, -0.319151, 0.525236, -0.560215, 0.107321, 0.113533, 0.1144, 0.06855, 0.059527, 0.116217, 0.134674, 0.135265, 0.117593, 0.312168, 0.321092]"
O=S(=O)(CCn1nnc(-c2cccs2)n1)c1ccccc1,"[-0.580585, 1.092153, -0.578275, -0.328501, -0.04069, 0.251466, -0.129217, -0.268777, 0.264244, -0.063348, -0.121411, -0.111742, -0.176612, 0.100678, -0.34225, -0.112366, -0.082444, -0.083172, -0.064046, -0.085298, -0.084826, 0.158608, 0.145512, 0.111626, 0.125178, 0.135292, 0.128513, 0.15647, 0.120025, 0.1136, 0.109629, 0.116698, 0.123869]"
Nn1c(Nc2ccccc2)nc2ccccc2c1=O,"[-0.52017, -0.061893, 0.46313, -0.390769, 0.252501, -0.201408, -0.07458, -0.133057, -0.077846, -0.213729, -0.503949, 0.249265, -0.183769, -0.060704, -0.126218, -0.073649, -0.157084, 0.464878, -0.545967, 0.29738, 0.305224, 0.291821, 0.113096, 0.103733, 0.101873, 0.103164, 0.123785, 0.12727, 0.10796, 0.108998, 0.110714]"
Cn1ccc(N)c1-c1ccc(Br)cc1,"[-0.21939, 0.040944, -0.106971, -0.345491, 0.179255, -0.653049, -0.084763, 0.068162, -0.114087, -0.140532, 0.114173, -0.149173, -0.142992, -0.118844, 0.100543, 0.122964, 0.110062, 0.112844, 0.137603, 0.307197, 0.295974, 0.119102, 0.124769, 0.125152, 0.116548]"
CCOc1ccc(C(C)(O)COC)cc1OCC,"[-0.37287, 0.117846, -0.234642, 0.148266, -0.205904, -0.154335, -0.005537, 0.324273, -0.431209, -0.573158, -0.019857, -0.243418, -0.133303, -0.266554, 0.144164, -0.236185, 0.117533, -0.365652, 0.111302, 0.111006, 0.111332, 0.055416, 0.056518, 0.127182, 0.102707, 0.12434, 0.125541, 0.11941, 0.377134, 0.071188, 0.07145, 0.082052, 0.076687, 0.091401, 0.110198, 0.059879, 0.058637, 0.116383, 0.11375, 0.11703]"
CC1=C(C(=O)O)C(c2ccccc2C(F)(F)F)NC(=O)N1,"[-0.408849, 0.33329, -0.311009, 0.65992, -0.565856, -0.541602, 0.14701, 0.044692, -0.122202, -0.064935, -0.087651, -0.084102, -0.170729, 0.758959, -0.24903, -0.246494, -0.246963, -0.462749, 0.691732, -0.629539, -0.449312, 0.143372, 0.134824, 0.142229, 0.415872, 0.060249, 0.109246, 0.109188, 0.113784, 0.118612, 0.320634, 0.337407]"
O=C1N(Cc2ccc(N)cc2)C(=O)C2(n3c1ccc3)C(=O)NC(=O)C2,"[-0.481902, 0.46757, -0.203952, -0.049726, 0.02342, -0.119911, -0.23307, 0.304526, -0.673377, -0.230792, -0.119814, 0.471942, -0.478049, 0.001419, -0.011946, -0.038255, -0.154231, -0.185127, -0.047154, 0.528771, -0.464922, -0.46333, 0.617018, -0.510093, -0.342821, 0.096188, 0.099824, 0.11022, 0.119046, 0.322767, 0.320632, 0.117867, 0.107713, 0.142275, 0.143156, 0.126966, 0.359287, 0.167197, 0.160669]"
Cc1ccc(C(c2ccccn2)N(C)Cc2cc(=O)c(O)co2)cc1,"[-0.372534, 0.154559, -0.166036, -0.134092, 0.044359, 0.00148, 0.20479, -0.172526, -0.039971, -0.154726, 0.09067, -0.37516, -0.145384, -0.230868, -0.126865, 0.285155, -0.372666, 0.38964, -0.50827, 0.118547, -0.456728, -0.069149, -0.121354, -0.13373, -0.166048, 0.115432, 0.113889, 0.115933, 0.107346, 0.102682, 0.079262, 0.117483, 0.113713, 0.116913, 0.086157, 0.10483, 0.082663, 0.099309, 0.105127, 0.081698, 0.165806, 0.408579, 0.130359, 0.102427, 0.107297]"
Cc1c(S(=O)(=O)N2CCOCC2)ccc(Cl)c1F,"[-0.37145, 0.080993, -0.141563, 1.098479, -0.570373, -0.566997, -0.291641, -0.062401, 0.043249, -0.294153, 0.038201, -0.057051, -0.091077, -0.129429, 0.051382, -0.084781, 0.179555, -0.12692, 0.137729, 0.130224, 0.139637, 0.10339, 0.067573, 0.059058, 0.087323, 0.087727, 0.061151, 0.106341, 0.066397, 0.109561, 0.139867]"
O=C(c1ccc(F)cc1)C(O)CCN1CCN(c2ccccc2)CC1,"[-0.449985, 0.378035, -0.048175, -0.077354, -0.221472, 0.314168, -0.161584, -0.22153, -0.069, 0.145874, -0.550912, -0.213396, -0.037014, -0.219042, -0.03882, -0.045207, -0.179896, 0.181498, -0.20684, -0.086301, -0.144282, -0.083606, -0.2191, -0.042427, -0.055741, 0.118936, 0.146727, 0.147764, 0.120831, 0.073612, 0.369672, 0.101958, 0.08941, 0.070513, 0.030487, 0.060163, 0.068561, 0.083845, 0.062433, 0.112364, 0.102359, 0.098766, 0.102866, 0.107271, 0.077622, 0.051942, 0.066061, 0.08795]"
CC1Oc2ccc(C(=O)CN(C)C)cc2N(C(C)C(=O)O)C1=O,"[-0.396262, 0.14036, -0.24943, 0.195359, -0.194348, -0.102125, -0.046699, 0.444953, -0.475259, -0.157679, -0.104398, -0.231161, -0.233134, -0.176579, 0.070626, -0.167521, 0.046508, -0.377813, 0.646639, -0.547905, -0.558099, 0.444816, -0.500603, 0.137775, 0.133552, 0.125181, 0.09282, 0.140916, 0.107487, 0.077367, 0.095746, 0.098389, 0.10258, 0.081184, 0.081035, 0.100876, 0.106081, 0.120865, 0.105566, 0.131623, 0.131766, 0.123806, 0.435139]"
c1ccc(C2(n3cnc4cc5c(cc34)OCCO5)CC2)cc1,"[-0.095913, -0.095894, -0.131359, 0.021648, 0.196732, -0.102162, 0.133148, -0.456994, 0.138763, -0.25764, 0.13146, 0.145356, -0.289787, 0.094266, -0.241343, 0.013963, 0.01725, -0.244341, -0.271351, -0.272093, -0.134616, -0.090296, 0.104918, 0.107184, 0.114031, 0.104914, 0.15021, 0.138375, 0.093081, 0.076476, 0.073221, 0.09458, 0.129502, 0.12915, 0.129666, 0.127915, 0.11431, 0.103668]"
CNC(=O)[C@H]1CCCN1CC(C)=Cc1ccccc1,"[-0.169993, -0.37901, 0.515082, -0.581817, 0.003196, -0.165984, -0.143093, -0.030905, -0.218303, -0.078561, 0.135369, -0.375086, -0.233164, 0.129651, -0.153212, -0.09673, -0.117121, -0.097016, -0.152699, 0.094649, 0.110604, 0.085928, 0.306964, 0.064844, 0.080462, 0.082844, 0.071741, 0.073175, 0.058047, 0.071384, 0.076773, 0.06361, 0.111887, 0.120382, 0.116841, 0.101232, 0.106038, 0.101527, 0.102259, 0.101725, 0.106479]"
O=S(Cn1cnc2ccccc12)c1ccccc1,"[-0.582463, 0.517203, -0.162605, -0.025344, 0.13363, -0.445616, 0.146977, -0.151849, -0.11604, -0.099612, -0.182299, 0.07506, -0.044509, -0.099664, -0.082123, -0.085496, -0.082725, -0.119896, 0.14041, 0.124708, 0.12994, 0.123836, 0.10614, 0.106469, 0.113541, 0.120849, 0.111351, 0.107537, 0.112544, 0.110044]"
O=C1OC2(C(N(C(C)C)C(C)C)=C1)CCCCC2,"[-0.572528, 0.61292, -0.344937, 0.245666, 0.1576, -0.162354, 0.213489, -0.39473, -0.392242, 0.224736, -0.387948, -0.394535, -0.491572, -0.211572, -0.115301, -0.129396, -0.114485, -0.209145, 0.039495, 0.113923, 0.116474, 0.115877, 0.113538, 0.117025, 0.125861, 0.052229, 0.111937, 0.118667, 0.125244, 0.114077, 0.114219, 0.118378, 0.161256, 0.088671, 0.098048, 0.071722, 0.078979, 0.066976, 0.070166, 0.071641, 0.077475, 0.098413, 0.086045]"
COc1ccc(C2(c3nn4c(C5CC5)nnc4s3)CC2)cc1,"[-0.134863, -0.214549, 0.266537, -0.208251, -0.112285, 0.009618, 0.059869, 0.140237, -0.241976, 0.048321, 0.23288, -0.077532, -0.207304, -0.210247, -0.298355, -0.305674, 0.155675, 0.029867, -0.228822, -0.225855, -0.107024, -0.239142, 0.098472, 0.096874, 0.110972, 0.130098, 0.116311, 0.106478, 0.117461, 0.118245, 0.119641, 0.118635, 0.124649, 0.128451, 0.131687, 0.121446, 0.108028, 0.121424]"
CC(C)CC(=O)n1sc(NC(=O)c2ccccc2)nc1=O,"[-0.364635, 0.149987, -0.369858, -0.320459, 0.578919, -0.464104, -0.308536, 0.029609, 0.400922, -0.415688, 0.573808, -0.456711, -0.06235, -0.103398, -0.086117, -0.08846, -0.085342, -0.118278, -0.491249, 0.670235, -0.491239, 0.102934, 0.103202, 0.106039, 0.051089, 0.107909, 0.108906, 0.103854, 0.115367, 0.126448, 0.326361, 0.118483, 0.113503, 0.11163, 0.112469, 0.11475]"
Cc1csc(=O)n1CCC(=O)N1C(C)COCC1C,"[-0.384694, 0.225335, -0.335437, -0.029838, 0.428581, -0.509129, -0.158972, 0.008248, -0.29265, 0.514526, -0.556216, -0.217926, 0.133356, -0.398692, 0.012066, -0.280746, 0.002462, 0.137349, -0.394512, 0.142245, 0.134303, 0.130642, 0.173358, 0.099282, 0.089321, 0.116615, 0.123942, 0.061188, 0.109662, 0.11545, 0.122005, 0.057733, 0.072583, 0.088152, 0.054616, 0.057034, 0.110075, 0.120353, 0.11833]"
CC(=O)c1sc(NC2=NCCCCC2)nc1C,"[-0.454452, 0.52365, -0.51729, -0.262508, 0.010081, 0.338004, -0.40226, 0.395678, -0.437763, 0.040109, -0.157961, -0.129014, -0.103558, -0.232833, -0.488301, 0.319376, -0.393939, 0.141168, 0.142937, 0.141047, 0.322729, 0.063033, 0.073485, 0.078794, 0.077677, 0.069022, 0.069425, 0.080361, 0.075673, 0.106915, 0.105754, 0.133172, 0.133937, 0.137852]"
Cc1ccnc(-n2cnc3c(c(C)c(C)n3Cc3ccco3)c2=N)c1,"[-0.375631, 0.218757, -0.226055, 0.111248, -0.411326, 0.333796, -0.143098, 0.206875, -0.441402, 0.250983, -0.249974, 0.007158, -0.341152, 0.107161, -0.378913, -0.071971, -0.082715, 0.182537, -0.25106, -0.206155, 0.022439, -0.148478, 0.422754, -0.742543, -0.257406, 0.127435, 0.121569, 0.126281, 0.12093, 0.084729, 0.095905, 0.114925, 0.111943, 0.11571, 0.135468, 0.11702, 0.121237, 0.111825, 0.114343, 0.150596, 0.141913, 0.118034, 0.296943, 0.137365]"
CCc1nnc2sc(-c3cc(N)c(OC)c(Cl)c3)nn12,"[-0.319236, -0.144942, 0.248036, -0.307183, -0.297174, 0.158771, 0.048045, 0.150785, 0.060126, -0.243974, 0.230809, -0.643891, 0.077617, -0.223655, -0.129704, 0.073242, -0.090291, -0.227185, -0.228345, 0.047245, 0.112128, 0.110767, 0.102231, 0.101442, 0.112781, 0.133721, 0.329881, 0.334503, 0.093443, 0.111894, 0.08564, 0.132472]"
N#Cc1cncc(OC2CC2)c1I,"[-0.417333, 0.274566, -0.002173, 0.057175, -0.286368, -0.010332, 0.198283, -0.230708, 0.16315, -0.272744, -0.253412, -0.047361, 0.010196, 0.109835, 0.113809, 0.075387, 0.129, 0.133869, 0.133625, 0.121534]"
Cc1ncoc1C(=O)c1cc(S(C)(=O)=O)co1,"[-0.384259, 0.253259, -0.429793, 0.252772, -0.158896, -0.013638, 0.338888, -0.448451, 0.103167, -0.160871, -0.198, 1.1667, -0.527514, -0.602735, -0.5882, 0.093586, -0.108346, 0.140895, 0.142036, 0.137091, 0.126609, 0.167022, 0.18037, 0.180838, 0.190912, 0.146559]"
CC(C)n1c(S(=O)(=O)O)nc2cc(Cl)ccc12,"[-0.39011, 0.205888, -0.390729, -0.066902, 0.070564, 1.226588, -0.534863, -0.554401, -0.577387, -0.42945, 0.179032, -0.217653, 0.152778, -0.135012, -0.154061, -0.142459, 0.093092, 0.128721, 0.122141, 0.115367, 0.071979, 0.122656, 0.115855, 0.129837, 0.453776, 0.151223, 0.131956, 0.121575]"
CS(=O)(=O)c1ccsc1NC(=O)c1ncoc1-c1ccco1,"[-0.529402, 1.17292, -0.597114, -0.60653, -0.260134, -0.104295, -0.190186, 0.088215, 0.195464, -0.38331, 0.556713, -0.513861, -0.041971, -0.382975, 0.227884, -0.158908, 0.126171, 0.128005, -0.188862, -0.199871, 0.058541, -0.131529, 0.181032, 0.192375, 0.181268, 0.133664, 0.163345, 0.324772, 0.131241, 0.155125, 0.15011, 0.122101]"
CC(C)(C#N)NCc1ccc(S(N)(=O)=O)cc1,"[-0.423183, 0.322395, -0.405386, 0.26005, -0.448625, -0.466903, -0.023554, 0.107833, -0.126661, -0.071956, -0.130911, 1.2389, -0.819158, -0.60705, -0.599307, -0.070735, -0.141455, 0.129938, 0.135217, 0.132028, 0.130711, 0.133064, 0.13848, 0.255722, 0.054813, 0.083785, 0.120221, 0.123986, 0.36665, 0.356751, 0.124276, 0.120064]"
O=C(O)C(=O)N[C@@H](CSSc1ccccc1[N+](=O)[O-])C(=O)O,"[-0.486674, 0.572037, -0.506718, 0.431439, -0.495391, -0.379403, 0.03824, -0.194553, -0.04969, -0.036285, 0.019492, -0.083758, -0.071262, -0.064906, -0.121376, 0.025805, 0.580421, -0.375394, -0.381979, 0.61487, -0.513044, -0.526349, 0.436809, 0.282153, 0.110395, 0.134233, 0.141702, 0.129182, 0.119871, 0.120675, 0.139468, 0.389991]"
N#Cc1c(I)nc2c(c1C#N)CCCC2,"[-0.38942, 0.270111, -0.033409, 0.173637, -0.031774, -0.339799, 0.263024, 0.023042, 0.030868, 0.279077, -0.384026, -0.16741, -0.122874, -0.122352, -0.199315, 0.100117, 0.104081, 0.079905, 0.083788, 0.078924, 0.082172, 0.111126, 0.110507]"
c1ccc(CN2CCC(=NN3CCCCC3)CC2)cc1,"[-0.107919, -0.099332, -0.156671, 0.086211, -0.07573, -0.217975, -0.025955, -0.231171, 0.256405, -0.364653, -0.080716, -0.049468, -0.144452, -0.114009, -0.143062, -0.035121, -0.223462, -0.002955, -0.136512, -0.100029, 0.09852, 0.102038, 0.10397, 0.07804, 0.053025, 0.060263, 0.07535, 0.095839, 0.099772, 0.060689, 0.074851, 0.075287, 0.069624, 0.063613, 0.062641, 0.080464, 0.073802, 0.051807, 0.063619, 0.102349, 0.103571, 0.054792, 0.059321, 0.100625, 0.102706]"
P(=O)(OC)(OC)C(P(=O)(OC)OC)(O)c1ccc(F)cc1,"[1.155735, -0.714686, -0.382841, -0.086437, -0.376974, -0.08679, -0.167431, 1.186865, -0.714373, -0.385117, -0.094798, -0.374152, -0.089868, -0.497887, 0.038404, -0.098399, -0.229964, 0.298088, -0.172618, -0.228193, -0.083153, 0.104219, 0.095937, 0.104297, 0.105929, 0.103765, 0.09549, 0.104135, 0.096605, 0.107286, 0.106659, 0.095847, 0.108729, 0.379173, 0.105555, 0.139819, 0.135575, 0.11557]"
O=C(c1cc(F)c2[nH]ccc2c1)C1(Cc2ccccc2)CCNC1,"[-0.4703, 0.428559, -0.015293, -0.285125, 0.215524, -0.150791, 0.03411, -0.265261, 0.012886, -0.285516, 0.046365, -0.179116, 0.023578, -0.221, 0.107656, -0.156466, -0.094705, -0.118104, -0.093012, -0.151001, -0.187135, 0.019718, -0.462759, -0.042887, 0.146327, 0.338087, 0.12709, 0.142344, 0.104318, 0.090441, 0.103845, 0.102453, 0.108409, 0.107097, 0.107153, 0.112187, 0.080759, 0.095564, 0.074001, 0.055234, 0.244057, 0.077903, 0.072805]"
Clc1ncnc2n([C@H]3[C@H]4C[C@@](CO)(C3)CC4)cnc12,"[-0.08071, 0.27921, -0.42517, 0.269414, -0.422027, 0.268158, -0.084359, 0.104695, -0.033437, -0.232191, 0.124894, 0.067591, -0.546264, -0.238979, -0.18173, -0.151194, 0.158562, -0.400106, 0.004424, 0.088809, 0.069057, 0.076178, 0.082581, 0.103353, 0.04223, 0.044778, 0.375869, 0.094189, 0.103875, 0.082041, 0.079119, 0.07707, 0.081023, 0.119046]"
s1nc(N2CCOCC2)c(C(C(=O)OC)(C)C)n1,"[0.315, -0.409058, 0.266054, -0.218168, -0.064866, 0.045557, -0.304288, 0.044383, -0.062465, 0.143843, 0.073019, 0.562713, -0.513792, -0.243172, -0.126488, -0.377867, -0.374048, -0.378792, 0.096317, 0.074305, 0.05067, 0.072259, 0.052314, 0.078201, 0.081003, 0.075921, 0.102325, 0.110944, 0.103934, 0.126018, 0.1184, 0.118869, 0.112948, 0.126417, 0.121588]"
Cc1cc2oc(C(C)C)nc2c(C)c1N1CCNCC1,"[-0.364453, 0.098702, -0.277536, 0.174737, -0.227068, 0.390584, 0.031473, -0.353583, -0.355726, -0.494986, 0.05514, 0.046493, -0.352063, 0.023622, -0.187286, -0.051277, -0.006795, -0.44824, -0.004676, -0.05286, 0.120233, 0.122952, 0.115034, 0.145566, 0.086483, 0.111481, 0.112594, 0.118533, 0.111878, 0.1127, 0.119103, 0.1149, 0.113981, 0.120912, 0.079598, 0.047855, 0.041868, 0.069366, 0.251233, 0.043315, 0.067827, 0.07982, 0.048565]"
Clc1c(N2C(=NC(=O)C)S[C@H]3[C@H]2CS(=O)(=O)C3)cccc1,"[-0.075509, 0.07488, 0.124603, -0.188292, 0.359017, -0.54796, 0.680982, -0.533201, -0.479301, -0.079242, -0.017957, 0.089475, -0.354266, 1.149928, -0.584074, -0.581575, -0.327567, -0.141722, -0.087327, -0.074194, -0.150943, 0.153751, 0.143024, 0.151474, 0.103673, 0.055396, 0.154403, 0.160079, 0.167657, 0.156063, 0.135511, 0.113226, 0.116644, 0.133345]"
NC(Cc1ccccc1Br)c1cnncn1,"[-0.686435, 0.140972, -0.216346, 0.064396, -0.131332, -0.092185, -0.080327, -0.140257, 0.06182, -0.122298, 0.226397, -0.021938, -0.131542, -0.235491, 0.222589, -0.352259, 0.292137, 0.291765, 0.035005, 0.099869, 0.100343, 0.110339, 0.11004, 0.110195, 0.123015, 0.11795, 0.103579]"
Cc1cccc2nnc(N3CCCC(C(=O)Nc4ccccc4)C3)n12,"[-0.408654, 0.269057, -0.23108, -0.057537, -0.190018, 0.264775, -0.331082, -0.30471, 0.302407, -0.222323, -0.017162, -0.142894, -0.131223, -0.123674, 0.550654, -0.516355, -0.434929, 0.248179, -0.212845, -0.082119, -0.127257, -0.08237, -0.195651, -0.033079, -0.115433, 0.135794, 0.13807, 0.130994, 0.132306, 0.113734, 0.141095, 0.07958, 0.052611, 0.078103, 0.077185, 0.078758, 0.083424, 0.087168, 0.303163, 0.119312, 0.105269, 0.101128, 0.107185, 0.12638, 0.068614, 0.065446]"
CC1(CCC(=O)N2CC(CO)CC(CN3CCOCC3)C2)CC1,"[-0.377915, 0.19892, -0.149599, -0.263979, 0.51922, -0.566967, -0.180993, -0.053571, -0.02942, 0.086926, -0.556755, -0.192027, -0.017896, -0.064932, -0.183816, -0.076276, 0.043802, -0.291839, 0.044522, -0.070124, -0.065942, -0.276806, -0.271156, 0.107954, 0.110074, 0.105265, 0.084922, 0.075971, 0.117699, 0.094146, 0.06664, 0.085791, 0.062879, 0.041875, 0.062736, 0.375252, 0.074018, 0.076635, 0.058682, 0.051619, 0.067806, 0.077604, 0.062979, 0.039526, 0.065333, 0.066021, 0.041694, 0.06077, 0.077319, 0.071145, 0.08181, 0.107873, 0.110012, 0.103355, 0.111217]"
COc1ccc(-c2nnc3n2N=C(C(F)(F)F)CS3)cc1,"[-0.134258, -0.207867, 0.275304, -0.21228, -0.089473, -0.021314, 0.21822, -0.286985, -0.276335, 0.153812, 0.05789, -0.171973, 0.056473, 0.719514, -0.230572, -0.235817, -0.232527, -0.202651, 0.024966, -0.067214, -0.240294, 0.099802, 0.112744, 0.099454, 0.137975, 0.10738, 0.146351, 0.157012, 0.115211, 0.127453]"
CCCn1c(=O)n(-c2ccccc2)c(=O)c2cnn(-c3ccccc3)c12,"[-0.320611, -0.104568, -0.019815, -0.180813, 0.591375, -0.554266, -0.270493, 0.191298, -0.158112, -0.089258, -0.101501, -0.088063, -0.16165, 0.524031, -0.521158, -0.273236, 0.037433, -0.31412, 0.048724, 0.142777, -0.158986, -0.077267, -0.090479, -0.070585, -0.145958, 0.222133, 0.106564, 0.105831, 0.093011, 0.084044, 0.067593, 0.068645, 0.102213, 0.129991, 0.107583, 0.104552, 0.107873, 0.128643, 0.136606, 0.134319, 0.113421, 0.111344, 0.112254, 0.128678]"
Cc1cc(=O)oc2cc(OCC(C)(C)C(=O)O)ccc12,"[-0.380204, 0.222987, -0.373905, 0.610387, -0.54447, -0.261489, 0.283536, -0.338227, 0.299444, -0.214101, 0.016491, 0.072839, -0.374384, -0.371158, 0.645426, -0.548964, -0.547606, -0.261893, -0.067479, -0.120389, 0.133951, 0.134819, 0.132069, 0.155921, 0.161747, 0.071125, 0.070907, 0.122756, 0.118415, 0.124344, 0.122354, 0.117115, 0.12372, 0.420558, 0.129987, 0.113373]"
O=C1C(n2ncsc2=O)CCN1CC(F)(F)F,"[-0.524382, 0.450431, 0.018571, -0.014607, -0.205964, -0.009382, -0.014396, 0.403762, -0.476184, -0.187965, -0.02429, -0.124674, -0.229857, 0.762662, -0.256897, -0.254444, -0.241846, 0.113856, 0.16083, 0.103121, 0.107747, 0.077567, 0.078005, 0.144361, 0.143975]"
COc1cc(CNC2(O)CCOC(C)(C)C2)ccc1O,"[-0.123229, -0.216143, 0.127967, -0.276082, 0.077213, -0.01008, -0.520686, 0.484001, -0.605434, -0.295561, 0.08935, -0.340683, 0.397353, -0.426908, -0.431633, -0.328564, -0.158517, -0.207772, 0.211314, -0.483274, 0.098108, 0.098611, 0.109322, 0.119811, 0.046185, 0.071317, 0.252499, 0.376282, 0.101322, 0.107722, 0.045553, 0.064621, 0.116816, 0.114864, 0.117993, 0.119604, 0.111281, 0.112121, 0.112403, 0.113197, 0.107894, 0.129676, 0.390166]"
O=C(O[C@H](CC1CCCCC1)C)NN(C#N)C(C)C,"[-0.553901, 0.705136, -0.350233, 0.261266, -0.225989, 0.039982, -0.163645, -0.126647, -0.122538, -0.124738, -0.157619, -0.405973, -0.406651, -0.022308, 0.346592, -0.495778, 0.191341, -0.396384, -0.388205, 0.046287, 0.087561, 0.084651, 0.047351, 0.066159, 0.071699, 0.066181, 0.06343, 0.065674, 0.061649, 0.065153, 0.06235, 0.072443, 0.067468, 0.1212, 0.123431, 0.126669, 0.310672, 0.051744, 0.132196, 0.126416, 0.11773, 0.112558, 0.123437, 0.122184]"
COc1ccc(C(N)c2ccoc2C)c(Cl)c1,"[-0.131305, -0.213183, 0.274614, -0.225239, -0.108436, -0.041355, 0.188939, -0.687596, -0.11746, -0.245879, 0.001048, -0.177823, 0.230406, -0.397417, 0.143458, -0.109165, -0.310753, 0.099231, 0.098255, 0.110181, 0.127213, 0.107699, 0.037386, 0.28862, 0.280724, 0.139702, 0.112618, 0.126129, 0.140564, 0.126238, 0.132588]"
Oc1ccc(SC(F)(F)C(F)C(F)(F)F)c(O)c1,"[-0.494203, 0.377622, -0.295571, -0.055875, -0.083949, -0.164634, 0.446918, -0.187914, -0.202746, -0.078093, -0.124313, 0.729912, -0.237822, -0.2325, -0.23243, 0.33297, -0.475654, -0.385466, 0.412483, 0.131499, 0.117034, 0.136535, 0.406225, 0.159973]"
Cc1c(CC(=O)N(C)C)c2c(n1CC(C)C)CC(C)(C)CC2=O,"[-0.384586, 0.110134, -0.023064, -0.267629, 0.504495, -0.583307, -0.088621, -0.223103, -0.229393, -0.250249, 0.133226, -0.04645, -0.061879, 0.099479, -0.363115, -0.365087, -0.245929, 0.252454, -0.390966, -0.390504, -0.311216, 0.472409, -0.515989, 0.140879, 0.114213, 0.121315, 0.114177, 0.119529, 0.113647, 0.100399, 0.09506, 0.112634, 0.08998, 0.111889, 0.082423, 0.090001, 0.051557, 0.109996, 0.103459, 0.105336, 0.109732, 0.102966, 0.107853, 0.099004, 0.092512, 0.106854, 0.109941, 0.11209, 0.111291, 0.114853, 0.104876, 0.112238, 0.108189]"
CCN1C(=O)C2(CCCCC2)NC1c1cnc(-c2ncccn2)s1,"[-0.356165, 0.046625, -0.226767, 0.445752, -0.533833, 0.154775, -0.185782, -0.112352, -0.12376, -0.117414, -0.18272, -0.50069, 0.229777, -0.064395, 0.014399, -0.314717, 0.083699, 0.349654, -0.389614, 0.153555, -0.193063, 0.153129, -0.373465, 0.049382, 0.102664, 0.115337, 0.116464, 0.068226, 0.075767, 0.084208, 0.091107, 0.066878, 0.068939, 0.06259, 0.064931, 0.068923, 0.069933, 0.086111, 0.081514, 0.271932, 0.056733, 0.113864, 0.097753, 0.13216, 0.097954]"
COc1cc(CO)cc2c1OC(C(C)C)C(=O)N2C(C)C(=O)O,"[-0.126252, -0.189365, 0.186329, -0.289662, 0.077236, 0.088881, -0.535946, -0.273535, 0.100664, 0.032047, -0.239371, 0.050532, 0.094691, -0.369805, -0.369529, 0.456794, -0.481286, -0.164477, 0.043864, -0.372484, 0.635634, -0.551691, -0.528113, 0.094156, 0.102619, 0.094176, 0.133581, 0.077351, 0.054294, 0.367524, 0.108306, 0.074191, 0.060328, 0.101764, 0.112875, 0.107367, 0.112207, 0.105313, 0.110611, 0.111709, 0.123237, 0.123793, 0.126944, 0.422496]"
CC(C)C(OCC(=O)O)c1ccc2c(c1)C(C)(C)C(=O)N2,"[-0.357587, 0.06022, -0.356159, 0.116839, -0.272869, -0.090574, 0.678342, -0.54073, -0.569863, 0.02576, -0.133612, -0.207599, 0.181404, -0.045292, -0.139532, 0.09438, -0.364349, -0.367491, 0.52681, -0.548178, -0.42685, 0.106112, 0.106031, 0.103098, 0.046251, 0.101835, 0.107041, 0.100591, 0.041146, 0.101366, 0.097134, 0.42838, 0.105698, 0.121559, 0.114402, 0.118125, 0.12125, 0.116395, 0.118416, 0.118782, 0.123815, 0.339502]"
COC(=O)C(NCc1cccc(C)c1Cl)C(C)C,"[-0.12828, -0.265186, 0.575293, -0.526057, -0.01743, -0.446632, -0.016503, 0.030788, -0.146714, -0.094186, -0.155429, 0.109522, -0.373607, 0.029151, -0.083776, 0.083196, -0.370784, -0.366847, 0.103725, 0.101932, 0.110412, 0.090478, 0.242741, 0.057134, 0.074509, 0.115537, 0.106754, 0.113651, 0.119285, 0.119609, 0.125353, 0.049212, 0.11204, 0.106324, 0.107507, 0.10927, 0.107429, 0.090582]"
CC(N1CCCCC1)n1cc(C(=O)O)c2ccccc12,"[-0.40587, 0.253109, -0.244558, -0.011518, -0.144039, -0.118557, -0.150696, -0.025219, -0.080702, -0.010295, -0.22885, 0.655397, -0.606441, -0.541965, 0.014645, -0.13653, -0.12019, -0.106828, -0.180961, 0.126041, 0.122921, 0.132943, 0.126706, 0.037821, 0.048664, 0.057473, 0.079354, 0.075939, 0.067018, 0.063863, 0.078184, 0.06856, 0.061467, 0.068452, 0.127859, 0.420835, 0.1087, 0.101284, 0.102822, 0.113163]"
Cc1cc(Cl)nc(N(CCN(C(C)C)C(C)C)C(=O)N(C)C)c1,"[-0.379929, 0.25259, -0.324394, 0.324226, -0.154342, -0.464543, 0.376588, -0.272386, -0.038737, -0.063139, -0.261155, 0.21005, -0.392716, -0.397996, 0.213534, -0.386199, -0.39805, 0.583959, -0.574389, -0.115734, -0.218499, -0.212529, -0.320188, 0.133536, 0.129407, 0.13002, 0.146139, 0.090699, 0.0814, 0.053554, 0.076242, 0.03628, 0.107444, 0.111747, 0.10725, 0.111483, 0.106773, 0.113152, 0.04262, 0.102624, 0.106157, 0.107158, 0.10805, 0.111463, 0.109006, 0.115984, 0.099439, 0.114083, 0.113915, 0.115128, 0.103327, 0.129896]"
CCOC(=O)c1ccc(-n2ccnc2C(N)=O)cc1,"[-0.364891, 0.123963, -0.288897, 0.56847, -0.539258, -0.069336, -0.075275, -0.128445, 0.178615, -0.00316, -0.101542, -0.025944, -0.391532, 0.114693, 0.551461, -0.678928, -0.554888, -0.171437, -0.08168, 0.116833, 0.114603, 0.115196, 0.06742, 0.064714, 0.122267, 0.131301, 0.138815, 0.124408, 0.356533, 0.338754, 0.129962, 0.117203]"
COc1cc(CN2CCNCC2)n2c1CCCC2,"[-0.12187, -0.213698, 0.118607, -0.405339, 0.101499, -0.079931, -0.198832, -0.052612, -0.002672, -0.441932, -0.00769, -0.05537, -0.063396, -0.011227, -0.149183, -0.119645, -0.144465, -0.014451, 0.090206, 0.101878, 0.091065, 0.139783, 0.056188, 0.081368, 0.043566, 0.072322, 0.040235, 0.065655, 0.250512, 0.06647, 0.039007, 0.046174, 0.072164, 0.07069, 0.085599, 0.071976, 0.074198, 0.080845, 0.084038, 0.067459, 0.070809]"
COc1ccc(Cc2ncc3c(n2)CN(C(=O)C(C)N(C)C)C3)cc1,"[-0.129602, -0.219898, 0.255538, -0.242965, -0.118559, 0.089759, -0.26848, 0.424248, -0.420904, 0.097656, -0.05345, 0.256148, -0.437436, -0.104093, -0.177124, 0.465228, -0.539323, 0.040124, -0.378348, -0.135531, -0.228619, -0.226022, -0.044859, -0.128798, -0.216226, 0.10804, 0.094047, 0.094169, 0.118075, 0.10488, 0.114321, 0.113461, 0.10141, 0.094195, 0.097299, 0.068323, 0.120613, 0.112235, 0.114902, 0.098458, 0.079545, 0.101547, 0.104057, 0.098849, 0.083024, 0.089678, 0.095283, 0.108705, 0.126421]"
COC(=O)c1cc(CO)cn1-c1ccccc1Cl,"[-0.117781, -0.251559, 0.535153, -0.534185, -0.048255, -0.232913, 0.004862, 0.105467, -0.554251, -0.086187, -0.014495, 0.111952, -0.146366, -0.089519, -0.080837, -0.14979, 0.08327, -0.09046, 0.098938, 0.10422, 0.108395, 0.151494, 0.046555, 0.058252, 0.371528, 0.130014, 0.129695, 0.111367, 0.113258, 0.132179]"
O=C1CCCc2c1cnc1[nH]n(-c3ccccc3)c(=O)c21,"[-0.501507, 0.470242, -0.254678, -0.109614, -0.183782, 0.188273, -0.179925, 0.150501, -0.408502, 0.355951, -0.288996, -0.092148, 0.165487, -0.170393, -0.080729, -0.115489, -0.076976, -0.185402, 0.470988, -0.499769, -0.243393, 0.112977, 0.117124, 0.080528, 0.085569, 0.111745, 0.108441, 0.10373, 0.312334, 0.124189, 0.109349, 0.103417, 0.107516, 0.112941]"
O=C(C1=C(NC2CC2)c2ccccc2S1(=O)=O)N1CCOCC1,"[-0.527393, 0.527531, -0.445039, 0.251351, -0.298905, 0.128773, -0.249091, -0.259638, 0.012992, -0.103868, -0.079318, -0.073701, -0.070701, -0.109475, 1.090448, -0.578917, -0.589573, -0.209438, -0.061622, 0.044357, -0.304955, 0.048448, -0.06992, 0.273417, 0.078535, 0.128332, 0.126931, 0.123704, 0.127137, 0.1046, 0.115232, 0.117683, 0.12795, 0.092141, 0.085804, 0.083517, 0.046642, 0.07661, 0.06006, 0.094928, 0.064433]"
O=C1N2[C@@H](C(=O)N1)Cc1c3c([nH]c1[C@@H]2c1ccc(OC)cc1)cccc3,"[-0.573829, 0.638698, -0.260099, 0.005184, 0.553655, -0.521072, -0.508491, -0.161226, -0.086884, -0.032942, 0.170476, -0.327092, 0.092862, 0.061052, 0.01084, -0.103341, -0.235254, 0.259773, -0.216825, -0.132431, -0.21233, -0.117984, -0.203455, -0.107048, -0.134738, -0.134943, 0.09613, 0.368808, 0.094624, 0.108194, 0.317424, 0.090295, 0.101677, 0.121684, 0.096353, 0.096321, 0.111048, 0.131373, 0.111686, 0.122226, 0.101353, 0.101383, 0.106865]"
O1c2c(c(C)c(O)c(C)c2C)CC[C@@]1(CC[N+](C)(C)C)C,"[-0.279487, 0.11888, -0.07436, -0.035002, -0.348051, 0.168951, -0.485327, -0.00371, -0.344868, -0.001601, -0.345028, -0.126295, -0.225574, 0.345478, -0.258562, -0.055747, 0.252786, -0.268347, -0.272743, -0.268458, -0.429743, 0.108061, 0.12534, 0.120907, 0.382918, 0.120833, 0.112971, 0.11455, 0.114526, 0.114309, 0.111301, 0.080289, 0.091767, 0.098624, 0.095889, 0.101437, 0.103703, 0.102699, 0.103266, 0.147855, 0.15079, 0.149457, 0.149889, 0.148559, 0.147228, 0.149675, 0.150029, 0.150216, 0.132416, 0.126856, 0.130448]"
Cc1ccccc1CCC1CCCN(Cc2c(C)[nH]c(=O)[nH]c2=O)C1,"[-0.369257, 0.10197, -0.163924, -0.110765, -0.110646, -0.158102, 0.048783, -0.166717, -0.150167, 0.018404, -0.147998, -0.144558, -0.026415, -0.202687, -0.039767, -0.249542, 0.316255, -0.411096, -0.436021, 0.700809, -0.613005, -0.500985, 0.557643, -0.544526, -0.057845, 0.114188, 0.117784, 0.116979, 0.102312, 0.098502, 0.097998, 0.103585, 0.079122, 0.078349, 0.070575, 0.072498, 0.051381, 0.072151, 0.070794, 0.068514, 0.067685, 0.07416, 0.038306, 0.069015, 0.083863, 0.147175, 0.138562, 0.143138, 0.33388, 0.356689, 0.038399, 0.054555]"
CSCc1cc(C(=O)NCCN2CCOCC2)c(N)s1,"[-0.3538, -0.110694, -0.169798, 0.013412, -0.180498, -0.232365, 0.551028, -0.623235, -0.395252, -0.012394, -0.073402, -0.214058, -0.071213, 0.050182, -0.306431, 0.044717, -0.072188, 0.25952, -0.605344, -0.027008, 0.124679, 0.14685, 0.129101, 0.124083, 0.107263, 0.116654, 0.300138, 0.070869, 0.074513, 0.075629, 0.071589, 0.072747, 0.047309, 0.050428, 0.069519, 0.067132, 0.045714, 0.086519, 0.062824, 0.343942, 0.341318]"
CC1CCN(C(=O)C2c3ccccc3CC(=O)N2C(C)C)CC1,"[-0.361396, 0.083508, -0.185343, -0.021516, -0.185718, 0.445375, -0.51798, -0.027736, 0.001144, -0.130299, -0.104881, -0.095848, -0.148848, 0.095121, -0.306508, 0.540988, -0.563937, -0.232934, 0.240739, -0.395337, -0.394195, -0.027902, -0.19378, 0.104945, 0.101905, 0.101202, 0.042669, 0.085533, 0.086203, 0.085737, 0.070477, 0.081652, 0.103872, 0.105328, 0.104485, 0.113519, 0.123804, 0.134997, 0.044571, 0.111831, 0.123388, 0.110393, 0.12453, 0.107765, 0.110004, 0.071528, 0.076044, 0.074129, 0.086775]"
Cn1c(S(=O)(=O)Cc2ccc(Cl)cc2)n[nH]c1=O,"[-0.207905, -0.080284, 0.053837, 1.073954, -0.56392, -0.563526, -0.342676, 0.103542, -0.11149, -0.15372, 0.162178, -0.136007, -0.154599, -0.110206, -0.259111, -0.252836, 0.57691, -0.591126, 0.124321, 0.124531, 0.134407, 0.157665, 0.157667, 0.124255, 0.135083, 0.132402, 0.125061, 0.341596]"
N#Cc1c(N)n(C2OC(CO)C(O)C2O)c2ncnc(N)c12,"[-0.499053, 0.300886, -0.204332, 0.365643, -0.642477, -0.209296, 0.255806, -0.3128, 0.099513, 0.057841, -0.551821, 0.144379, -0.562472, 0.137029, -0.565346, 0.312258, -0.438315, 0.256408, -0.512254, 0.455613, -0.64566, -0.206149, 0.362598, 0.333192, 0.068226, 0.048694, 0.054723, 0.059614, 0.387441, 0.048451, 0.377175, 0.073676, 0.388542, 0.074892, 0.340114, 0.347261]"
O=C(NCc1ccccc1)C(NC(=O)C)c1nccnc1,"[-0.536312, 0.507808, -0.410213, -0.006056, 0.066885, -0.150846, -0.092809, -0.104147, -0.090136, -0.148321, -0.017412, -0.452936, 0.639071, -0.587192, -0.48129, 0.163721, -0.28609, 0.04912, 0.040009, -0.277728, 0.012107, 0.300024, 0.090738, 0.078947, 0.110432, 0.105873, 0.106412, 0.106327, 0.111961, 0.095276, 0.305289, 0.153095, 0.148468, 0.143247, 0.104632, 0.104145, 0.097904]"
Fc1c(F)cc2c(n3c(c2)C(=O)NCC3)c1-c1ccc(OC)cc1,"[-0.126037, 0.134593, 0.16329, -0.139487, -0.243287, 0.032784, 0.080241, -0.042448, -0.00139, -0.242833, 0.511468, -0.57558, -0.429059, 0.005995, -0.052585, -0.118529, 0.052424, -0.105388, -0.242001, 0.26454, -0.215873, -0.131475, -0.208769, -0.113899, 0.152294, 0.152199, 0.318938, 0.096845, 0.065727, 0.08923, 0.079986, 0.115715, 0.123915, 0.09762, 0.110521, 0.094836, 0.129758, 0.115724]"
COC(=O)C(=O)[C@H](N)Cc1ccc(OCc2ccccc2)cc1,"[-0.119748, -0.233894, 0.495852, -0.501444, 0.318355, -0.414893, 0.107173, -0.711589, -0.209037, 0.050557, -0.12367, -0.215795, 0.25852, -0.263018, 0.023344, 0.05663, -0.152725, -0.093733, -0.112847, -0.098724, -0.145049, -0.234607, -0.111028, 0.122691, 0.111781, 0.100678, 0.082964, 0.306562, 0.296736, 0.103814, 0.105118, 0.116746, 0.130975, 0.07883, 0.091186, 0.115435, 0.106004, 0.10863, 0.110669, 0.11405, 0.117119, 0.111382]"
O=C(O)C1CCN(C(=O)Nc2ccc(Cl)s2)CC1,"[-0.545807, 0.665703, -0.554074, -0.106559, -0.167103, -0.010703, -0.268278, 0.623327, -0.545895, -0.429337, 0.192722, -0.23621, -0.16915, 0.03637, -0.080568, -0.006424, -0.019931, -0.16375, 0.419238, 0.103282, 0.089277, 0.084834, 0.087293, 0.073053, 0.31746, 0.14844, 0.144238, 0.075804, 0.058975, 0.096881, 0.086892]"
COc1ccc(C(C)C)cc1C1(N)CCOCC1,"[-0.134983, -0.190324, 0.206458, -0.241508, -0.131119, 0.054026, 0.09335, -0.361079, -0.360731, -0.195403, -0.087167, 0.299754, -0.743377, -0.239583, 0.078229, -0.322393, 0.079857, -0.246393, 0.108034, 0.09632, 0.096432, 0.117134, 0.104316, 0.050444, 0.102175, 0.102662, 0.102691, 0.1017, 0.102259, 0.102743, 0.098692, 0.284548, 0.286666, 0.096171, 0.096919, 0.039146, 0.058894, 0.060627, 0.038356, 0.092753, 0.102705]"
CCOC(=O)c1c(N)ncc2c(N3CCCCC3)nc(SC)nc12,"[-0.367606, 0.12138, -0.308123, 0.618104, -0.523738, -0.329619, 0.459053, -0.646312, -0.433457, 0.142317, -0.202237, 0.364301, -0.186377, -0.017977, -0.150522, -0.120553, -0.15088, -0.019813, -0.469064, 0.368029, -0.04074, -0.345273, -0.460328, 0.296419, 0.118032, 0.116872, 0.113005, 0.064532, 0.069322, 0.344725, 0.329498, 0.087209, 0.059215, 0.081545, 0.076687, 0.080835, 0.071424, 0.068124, 0.081613, 0.077029, 0.065307, 0.073115, 0.13717, 0.136028, 0.151729]"
CNc1nc2cc(Cl)cc(C(F)(F)F)c2o1,"[-0.155809, -0.350972, 0.540038, -0.535792, 0.175092, -0.21371, 0.155325, -0.129331, -0.173021, -0.196501, 0.784003, -0.242549, -0.252291, -0.251906, 0.165542, -0.251538, 0.114686, 0.110906, 0.099432, 0.318335, 0.151866, 0.138195]"
CC(C)(C)c1csc2nc(-c3ccco3)c(N)n12,"[-0.386877, 0.227854, -0.380422, -0.389735, 0.133354, -0.291704, 0.05366, 0.208446, -0.44323, -0.048552, 0.193648, -0.255803, -0.197245, -0.005042, -0.160173, 0.272123, -0.652359, -0.124796, 0.105647, 0.119007, 0.12251, 0.120917, 0.111376, 0.112405, 0.111701, 0.116748, 0.117734, 0.166609, 0.148032, 0.14118, 0.111737, 0.324575, 0.316675]"
O=c1[nH]c2cccc(C(Nc3ccccc3)P(=O)(O)O)c2[nH]c1=O,"[-0.551947, 0.445962, -0.340808, 0.151365, -0.185107, -0.088852, -0.127799, -0.005153, -0.142398, -0.402784, 0.236655, -0.220062, -0.079048, -0.158291, -0.08116, -0.211119, 1.333202, -0.798601, -0.668551, -0.683805, 0.093954, -0.344187, 0.452106, -0.541269, 0.341645, 0.140863, 0.118253, 0.116488, 0.111053, 0.282977, 0.127845, 0.105557, 0.10506, 0.11014, 0.111208, 0.461707, 0.47026, 0.314646]"
O(c1ccc(C(O)(c2nc(C)nc3c2cccc3)C)cc1)C,"[-0.218853, 0.263628, -0.212407, -0.09306, -0.011209, 0.298969, -0.562396, 0.192161, -0.443041, 0.483867, -0.439695, -0.469708, 0.241572, -0.058992, -0.096841, -0.100754, -0.062853, -0.17006, -0.42625, -0.101668, -0.2465, -0.13063, 0.128599, 0.10724, 0.354811, 0.137113, 0.141861, 0.14217, 0.09451, 0.112562, 0.111964, 0.121978, 0.119191, 0.131852, 0.13176, 0.110398, 0.119508, 0.094287, 0.095314, 0.109601]"
Nc1ccc(Cl)n2c(-c3cccc(F)c3)nnc12,"[-0.621307, 0.236323, -0.228308, -0.184932, 0.172109, -0.088866, -0.069224, 0.203362, 0.046931, -0.151892, -0.050445, -0.224209, 0.310142, -0.163625, -0.258625, -0.270878, -0.302941, 0.162172, 0.342324, 0.336192, 0.134594, 0.145806, 0.121486, 0.113087, 0.142056, 0.148668]"
O=C(OCC)C1(C(=O)OCC)OC(C)=NC1(C(=O)OC)C(=O)OC,"[-0.474996, 0.542072, -0.261698, 0.130349, -0.365476, 0.006, 0.547754, -0.492486, -0.279024, 0.126, -0.363977, -0.279532, 0.534594, -0.440641, -0.490179, -0.031491, 0.561506, -0.475769, -0.222373, -0.126702, 0.567481, -0.488047, -0.244702, -0.119515, 0.070676, 0.066478, 0.118873, 0.117997, 0.119548, 0.076506, 0.069128, 0.118673, 0.117473, 0.115026, 0.162693, 0.163123, 0.158624, 0.117733, 0.109584, 0.10857, 0.112504, 0.105981, 0.111662]"
CC1(C)OC(=O)C(C(=O)Nc2ccccc2Cl)=C(O)O1,"[-0.459251, 0.575856, -0.486626, -0.380417, 0.632447, -0.502305, -0.505304, 0.610214, -0.518026, -0.426932, 0.189149, -0.168846, -0.090898, -0.099796, -0.154023, 0.052275, -0.115986, 0.575264, -0.47684, -0.34565, 0.144926, 0.148837, 0.145946, 0.144163, 0.15546, 0.148956, 0.282167, 0.137375, 0.110906, 0.111137, 0.125396, 0.440426]"
NCC(c1ccccc1Br)n1cnc2ccccc12,"[-0.665648, 0.004641, 0.059075, -0.001141, -0.11773, -0.088425, -0.073732, -0.139039, 0.061073, -0.079551, -0.092008, 0.148091, -0.454053, 0.149442, -0.156591, -0.119592, -0.100502, -0.186157, 0.084688, 0.28677, 0.26676, 0.082189, 0.058371, 0.073288, 0.108981, 0.11272, 0.11707, 0.122672, 0.095256, 0.122716, 0.104088, 0.102743, 0.113535]"
CC(C)(CN1CC(C)(C)C(C)(O)C1)N1CCCCC1,"[-0.413197, 0.275867, -0.398719, -0.111181, -0.168271, -0.088642, 0.13655, -0.360776, -0.373835, 0.330479, -0.432104, -0.581951, -0.135818, -0.285055, -0.005694, -0.147649, -0.114204, -0.152494, -0.016611, 0.10751, 0.109119, 0.117891, 0.107176, 0.110193, 0.108215, 0.066268, 0.053788, 0.078989, 0.062062, 0.102282, 0.100491, 0.103651, 0.106602, 0.106593, 0.101916, 0.115836, 0.123231, 0.1165, 0.378645, 0.066538, 0.084658, 0.041423, 0.052223, 0.072333, 0.075013, 0.06106, 0.061012, 0.071838, 0.070584, 0.061165, 0.048501]"
o1nc(N(O)[C@@H]2C=C[C@H](OC(C)(C)C)C2)cc1C,"[-0.080266, -0.337061, 0.238261, -0.029673, -0.425027, 0.119576, -0.167682, -0.161635, 0.22133, -0.356679, 0.420088, -0.419721, -0.433919, -0.43085, -0.242961, -0.400941, 0.324534, -0.41472, 0.373624, 0.050268, 0.113898, 0.12258, 0.038934, 0.11822, 0.11497, 0.117882, 0.111009, 0.124004, 0.119966, 0.113138, 0.124353, 0.123696, 0.104961, 0.092833, 0.174533, 0.147287, 0.146845, 0.144348]"
OCc1ccccc1C1=CC(C(F)(F)F)=CC2=NC=NC12,"[-0.53053, 0.079786, 0.034124, -0.137701, -0.095919, -0.10172, -0.127425, 0.001697, 0.088012, -0.190351, -0.064963, 0.751243, -0.243473, -0.244952, -0.244758, -0.162133, 0.273428, -0.413672, 0.243434, -0.38972, 0.029386, 0.375812, 0.054803, 0.05344, 0.11304, 0.106063, 0.106986, 0.10924, 0.1297, 0.148057, 0.115347, 0.133718]"
Nc1c(Cl)ccc2c1C=C(C(=O)O)C(C(F)(F)F)O2,"[-0.61647, 0.255414, -0.012129, -0.126784, -0.090723, -0.263571, 0.256955, -0.157077, -0.019113, -0.169123, 0.643782, -0.596652, -0.545182, 0.015949, 0.709104, -0.248117, -0.241491, -0.242058, -0.222957, 0.35291, 0.336609, 0.135204, 0.149049, 0.127784, 0.445467, 0.123222]"
CN(C)c1ccnc(C(=O)Nc2cncnc2N2CCCC2)c1,"[-0.225689, -0.059062, -0.227323, 0.228623, -0.262433, 0.116644, -0.390696, 0.12734, 0.507804, -0.529917, -0.391032, 0.063738, 0.063952, -0.402923, 0.247629, -0.426903, 0.270689, -0.173473, -0.028826, -0.139537, -0.138348, -0.018787, -0.260864, 0.116605, 0.110793, 0.098381, 0.106369, 0.117489, 0.096908, 0.122384, 0.085499, 0.291657, 0.112438, 0.077414, 0.060212, 0.082518, 0.080428, 0.07783, 0.076167, 0.073664, 0.058642, 0.076993, 0.127003]"
s1c(SCC(O)CC(C)(C)C)cnc1NC(=O)C,"[0.003064, -0.082543, -0.09176, -0.235487, 0.272999, -0.573406, -0.240212, 0.266938, -0.385508, -0.385447, -0.38538, 0.031552, -0.42053, 0.327044, -0.422636, 0.65743, -0.553059, -0.484659, 0.104719, 0.116935, 0.026706, 0.370896, 0.087746, 0.094987, 0.102891, 0.109138, 0.109859, 0.110423, 0.101475, 0.105654, 0.106655, 0.105058, 0.104756, 0.124864, 0.338155, 0.157895, 0.158478, 0.16431]"
Cc1nc(Br)c2snc(C(=O)O)c2n1,"[-0.438989, 0.491283, -0.399154, 0.274761, -0.065609, -0.154188, 0.252643, -0.314125, 0.045433, 0.633144, -0.487605, -0.522651, 0.21597, -0.388246, 0.146157, 0.150128, 0.150768, 0.410279]"
NCc1ccncc1N(C1CCCC1)C1CCCC1,"[-0.681612, 0.037096, 0.035106, -0.198515, 0.079108, -0.35205, 0.021039, 0.081093, -0.273042, 0.132093, -0.179176, -0.11213, -0.114248, -0.178976, 0.147132, -0.180302, -0.116766, -0.12156, -0.19059, 0.276974, 0.251754, 0.073379, 0.073521, 0.115083, 0.083561, 0.088007, 0.031074, 0.078268, 0.07525, 0.064375, 0.066484, 0.061898, 0.066558, 0.077315, 0.081404, 0.039832, 0.075718, 0.072717, 0.062059, 0.063808, 0.061842, 0.068901, 0.081768, 0.074751]"
s1c2c(cc1)OC(C)(C)[C@@H](O)[C@@H]2N1C(=O)CCC1,"[0.068253, -0.197717, 0.213915, -0.209882, -0.176535, -0.273574, 0.341444, -0.417196, -0.42424, 0.108346, -0.526922, 0.053879, -0.224278, 0.533699, -0.563832, -0.262342, -0.123167, -0.019969, 0.146502, 0.151614, 0.128324, 0.122476, 0.126276, 0.129241, 0.13202, 0.124125, 0.050201, 0.371848, 0.080052, 0.119535, 0.120026, 0.082675, 0.084063, 0.063932, 0.067206]"
Cc1c(C(F)(F)F)noc1CN1CCNCC1,"[-0.348266, 0.002319, -0.07786, 0.776809, -0.241786, -0.239366, -0.245639, -0.193232, -0.042873, 0.146769, -0.110453, -0.183072, -0.059733, 0.006026, -0.430801, 0.006758, -0.048012, 0.128414, 0.128485, 0.130908, 0.102499, 0.105149, 0.046177, 0.084519, 0.049575, 0.048598, 0.244469, 0.071525, 0.033318, 0.059638, 0.049133]"
O=C1N=C(N)C(c2ccccc2)(c2ccccc2)N1,"[-0.577722, 0.704156, -0.606567, 0.447286, -0.607762, 0.109974, 0.029468, -0.138073, -0.086926, -0.103244, -0.090576, -0.12635, 0.02967, -0.147096, -0.087694, -0.104862, -0.084624, -0.12636, -0.522222, 0.360279, 0.338934, 0.107817, 0.107555, 0.106449, 0.108032, 0.106492, 0.101704, 0.107678, 0.106288, 0.104941, 0.109131, 0.324223]"
O=C(O)Cc1csc(C2CC3CCCCC3N2)n1,"[-0.552536, 0.714626, -0.563803, -0.32931, 0.245159, -0.294558, 0.034552, 0.157771, 0.11446, -0.206002, -0.00606, -0.149961, -0.12638, -0.120134, -0.179701, 0.143881, -0.461668, -0.426858, 0.420558, 0.141541, 0.148715, 0.16299, 0.066473, 0.094336, 0.087731, 0.058399, 0.06911, 0.067543, 0.066462, 0.062623, 0.065965, 0.066207, 0.067114, 0.07343, 0.029805, 0.25752]"
s1n(C)c(-c2ccccc2)nc1=Nc1ccc([N+]([O-])=O)cc1,"[-0.015474, -0.092269, -0.218516, 0.340782, 0.005024, -0.107707, -0.08983, -0.082063, -0.091033, -0.117553, -0.472399, 0.349752, -0.404358, 0.271648, -0.179545, -0.097141, 0.026039, 0.58426, -0.408024, -0.407591, -0.095389, -0.172239, 0.114496, 0.126957, 0.124515, 0.121555, 0.113763, 0.109757, 0.112443, 0.118732, 0.135965, 0.130732, 0.130976, 0.133739]"
Cc1noc(C(C)N(C)c2nc3c(s2)c(C)nn3C)n1,"[-0.409756, 0.408932, -0.302256, -0.084264, 0.363806, 0.07825, -0.387636, -0.143653, -0.210856, 0.27554, -0.445107, 0.205034, -0.226696, -0.019289, 0.222998, -0.375329, -0.406175, 0.145859, -0.235646, -0.490141, 0.152035, 0.148798, 0.151924, 0.095809, 0.128739, 0.126912, 0.139186, 0.123284, 0.106989, 0.111431, 0.125204, 0.13171, 0.125557, 0.131832, 0.116656, 0.120318]"
Cc1ccccc1C(C)(C)C(=O)NCC(C)N(C)C,"[-0.366534, 0.113634, -0.166099, -0.108191, -0.108105, -0.148218, -0.001369, 0.077664, -0.373475, -0.370188, 0.508717, -0.543213, -0.431364, -0.016414, 0.138988, -0.382484, -0.178088, -0.225441, -0.22161, 0.114992, 0.116794, 0.116465, 0.104587, 0.103526, 0.10411, 0.107106, 0.114148, 0.117596, 0.111468, 0.113938, 0.111289, 0.115797, 0.28116, 0.074423, 0.082623, 0.032461, 0.10773, 0.114117, 0.118647, 0.099771, 0.09565, 0.075136, 0.095105, 0.098823, 0.07433]"
Cc1ccnc(N2COc3ccc4c(C)cc(=O)oc4c3C2)c1,"[-0.373585, 0.225646, -0.254576, 0.110707, -0.404054, 0.341916, -0.229188, 0.139146, -0.259629, 0.254603, -0.22848, -0.086678, -0.114887, 0.229135, -0.38108, -0.375777, 0.608533, -0.555566, -0.240384, 0.231091, -0.157353, -0.029312, -0.309028, 0.124223, 0.124415, 0.120545, 0.118992, 0.086376, 0.087142, 0.078824, 0.134105, 0.113402, 0.134482, 0.13196, 0.134185, 0.154515, 0.1005, 0.085484, 0.129651]"
CC1CCCC(N(C)C2(CN)CCN(C3CC3)C2)C1,"[-0.366958, 0.095303, -0.158758, -0.116432, -0.186455, 0.137275, -0.237677, -0.224137, 0.179216, -0.008, -0.681327, -0.218357, -0.017283, -0.210426, 0.084798, -0.257175, -0.275815, -0.103951, -0.235617, 0.104003, 0.103155, 0.098925, 0.037791, 0.069498, 0.065755, 0.069339, 0.063775, 0.072854, 0.069406, 0.044053, 0.07676, 0.101702, 0.092275, 0.057687, 0.074049, 0.270358, 0.273961, 0.082371, 0.088516, 0.066509, 0.04256, 0.062034, 0.117722, 0.109433, 0.104174, 0.110273, 0.060396, 0.057682, 0.076489, 0.078274]"
Cc1cc2n(c1)-c1ccc(Br)cc1NC2,"[-0.352945, 0.108429, -0.335348, 0.107952, -0.015381, -0.19186, 0.072914, -0.149531, -0.181592, 0.12301, -0.149794, -0.266662, 0.182473, -0.36739, -0.011785, 0.110564, 0.116348, 0.114999, 0.139704, 0.123057, 0.125822, 0.125159, 0.137541, 0.285922, 0.086475, 0.06192]"
S(=O)(=O)(C(C(=O)N(Cc1ccccc1)CC(F)(F)F)C)C,"[1.149811, -0.567153, -0.594614, -0.21624, 0.497989, -0.505031, -0.149396, -0.092974, 0.076144, -0.148178, -0.090381, -0.107181, -0.093373, -0.150035, -0.240584, 0.760854, -0.25214, -0.255986, -0.232669, -0.340105, -0.526299, 0.111722, 0.096887, 0.103511, 0.11234, 0.105755, 0.105245, 0.105604, 0.114649, 0.142952, 0.138833, 0.122597, 0.128652, 0.136588, 0.19417, 0.178823, 0.179214]"
CCOC(=O)CC[C@H]1N[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O,"[-0.365666, 0.123075, -0.294143, 0.63021, -0.57225, -0.283638, -0.139736, 0.116668, -0.482063, 0.012442, 0.170304, -0.560574, 0.035281, -0.500315, 0.153054, -0.595551, 0.156397, -0.534164, 0.114619, 0.113525, 0.115704, 0.064287, 0.061058, 0.104479, 0.112544, 0.082196, 0.084431, 0.030525, 0.260652, 0.039825, 0.064619, 0.379112, 0.062328, 0.051402, 0.380128, 0.044107, 0.346079, 0.046422, 0.372627]"
CCOC(=O)C12Cc3ccccc3C(CNC1=O)C2,"[-0.373469, 0.126045, -0.280446, 0.584815, -0.525996, -0.086053, -0.199084, 0.054576, -0.150399, -0.117183, -0.09996, -0.163706, 0.043532, -0.013346, -0.004276, -0.431194, 0.516401, -0.564842, -0.19951, 0.11478, 0.117448, 0.120113, 0.067911, 0.068411, 0.10404, 0.104795, 0.112271, 0.10091, 0.101446, 0.114116, 0.070279, 0.084254, 0.079891, 0.318561, 0.104931, 0.099937]"
CC12CCC(=O)C=C1CC(N1CC1)C1C2CCC2(C)C(O)CCC12,"[-0.378952, 0.104066, -0.16116, -0.249321, 0.506537, -0.526029, -0.333419, 0.152164, -0.230617, 0.100267, -0.218266, -0.147291, -0.139629, -0.077442, -0.047278, -0.143383, -0.165268, 0.087024, -0.380037, 0.225259, -0.585817, -0.212311, -0.145441, -0.029589, 0.115472, 0.116949, 0.115344, 0.080158, 0.082373, 0.109055, 0.106196, 0.130805, 0.095088, 0.108273, 0.039607, 0.105876, 0.10364, 0.101094, 0.102244, 0.065454, 0.050763, 0.07315, 0.072437, 0.072138, 0.073219, 0.105081, 0.109152, 0.10294, 0.045922, 0.368433, 0.07717, 0.081208, 0.068161, 0.06815, 0.050382]"
CN1CCC(O)(C(=O)NC2(c3cc(F)ccc3F)CC2)CC1,"[-0.229822, -0.192392, -0.013974, -0.210775, 0.248729, -0.573232, 0.469516, -0.529923, -0.446175, 0.270756, -0.060818, -0.246843, 0.281979, -0.170851, -0.207202, -0.197166, 0.251368, -0.147131, -0.276513, -0.269182, -0.246367, -0.016118, 0.076921, 0.098988, 0.093158, 0.051661, 0.05946, 0.097137, 0.102518, 0.377663, 0.292701, 0.14256, 0.143979, 0.143167, 0.127375, 0.128264, 0.12787, 0.129316, 0.099387, 0.095921, 0.074429, 0.049664]"
O=C(OC)NCCc1[nH]nc2c1C(=O)C=C(C)C2=O,"[-0.587548, 0.711126, -0.296849, -0.117778, -0.487196, 0.057604, -0.21948, 0.212937, -0.129032, -0.235119, 0.0291, -0.244281, 0.467391, -0.474189, -0.24725, 0.10212, -0.370543, 0.376105, -0.422339, 0.103024, 0.112016, 0.101111, 0.331893, 0.087811, 0.080261, 0.115896, 0.115056, 0.297818, 0.13823, 0.13335, 0.132948, 0.125808]"
CC(NCc1ccc(Cl)o1)C(C)n1cccn1,"[-0.387973, 0.1479, -0.43904, -0.064074, 0.195215, -0.237598, -0.257426, 0.237229, -0.088003, -0.201216, 0.08493, -0.37936, 0.141335, -0.084009, -0.254982, -0.014574, -0.346742, 0.116105, 0.113097, 0.110595, 0.050278, 0.250557, 0.086333, 0.099366, 0.151577, 0.162109, 0.066747, 0.122335, 0.123687, 0.115288, 0.126193, 0.137618, 0.116503]"
Cc1cc(C)c(C2(CN3CCNCC3)CC2)c(C)c1,"[-0.367186, 0.158743, -0.250709, 0.121825, -0.363951, -0.081423, 0.111917, -0.072267, -0.180431, -0.070529, -0.009304, -0.442156, -0.007821, -0.06581, -0.268674, -0.254409, 0.123123, -0.369397, -0.246588, 0.112816, 0.112985, 0.11282, 0.105725, 0.112753, 0.112391, 0.11301, 0.070923, 0.053789, 0.044603, 0.07074, 0.067514, 0.06626, 0.238261, 0.066127, 0.067316, 0.072341, 0.043189, 0.113024, 0.108423, 0.105151, 0.11519, 0.115493, 0.116234, 0.112414, 0.105555]"
O=C(c1ccc2c(c1)OCCO2)C1CC1c1cccs1,"[-0.481908, 0.440721, -0.048488, -0.116146, -0.194254, 0.158673, 0.140425, -0.195625, -0.237521, 0.010019, 0.016917, -0.233168, -0.161622, -0.223383, -0.040675, 0.022563, -0.184841, -0.120174, -0.202721, 0.047513, 0.109953, 0.134587, 0.140992, 0.08028, 0.098457, 0.097183, 0.077607, 0.105266, 0.128047, 0.12584, 0.102761, 0.13022, 0.123568, 0.148935]"
CN(CCCNc1cc(=O)oc2ccccc12)C(=O)C(C)(C)C,"[-0.221854, -0.149931, -0.019776, -0.187747, 0.037488, -0.342072, 0.283179, -0.469364, 0.60995, -0.564589, -0.276898, 0.268277, -0.206589, -0.058345, -0.128443, -0.106661, -0.112688, 0.451091, -0.540507, 0.165062, -0.372938, -0.378004, -0.383276, 0.107534, 0.111064, 0.094823, 0.073414, 0.077501, 0.094769, 0.086261, 0.077414, 0.069398, 0.290614, 0.151269, 0.137743, 0.107808, 0.111964, 0.108299, 0.109128, 0.10819, 0.109556, 0.11388, 0.116788, 0.105803, 0.106155, 0.116588, 0.11867]"
s1c2c(cccc2)cc1C(N(O)C(=O)N[O-])C,"[-0.030443, 0.011635, 0.067446, -0.141843, -0.119964, -0.111038, -0.140982, -0.233472, 0.02607, 0.109366, -0.143418, -0.436606, 0.481318, -0.64892, -0.190844, -0.724756, -0.370268, 0.111414, 0.099275, 0.101426, 0.115544, 0.133957, 0.084392, 0.358339, 0.249734, 0.110911, 0.111006, 0.120723]"
Cn1c([N+](=O)[O-])cnc1/C=C(\Oc1ccccc1)C(=O)O,"[-0.219805, 0.010915, 0.020891, 0.570506, -0.403425, -0.407179, -0.009291, -0.387332, 0.323895, -0.251775, 0.13843, -0.218132, 0.269766, -0.212384, -0.069753, -0.127703, -0.074652, -0.207657, 0.601642, -0.534048, -0.512668, 0.127433, 0.128495, 0.129081, 0.144634, 0.155315, 0.122069, 0.10924, 0.103447, 0.106288, 0.134066, 0.439695]"
CN1CCN(c2ccc(S(C)(=O)=O)c(F)c2C#N)CC1,"[-0.236556, -0.18075, -0.048528, -0.051209, -0.084949, 0.212859, -0.231571, -0.015426, -0.287263, 1.16736, -0.524268, -0.598805, -0.599087, 0.309826, -0.121571, -0.189317, 0.291774, -0.448786, -0.05803, -0.055355, 0.104826, 0.079965, 0.101355, 0.063887, 0.07693, 0.079024, 0.097826, 0.131338, 0.133524, 0.178453, 0.187539, 0.178158, 0.079233, 0.093999, 0.098008, 0.065591]"
S(=O)(=O)(N)c1sc2c(c1)S(=O)(=O)CCC2O,"[1.249693, -0.581072, -0.569668, -0.825331, -0.217982, 0.19128, -0.010254, -0.157561, -0.069808, 1.113911, -0.593142, -0.583614, -0.293342, -0.185925, 0.231948, -0.555439, 0.367584, 0.367463, 0.154242, 0.142659, 0.158316, 0.114077, 0.106753, 0.055966, 0.389246]"
CC(C)Oc1cc(Br)cn(CCN)c1=O,"[-0.401675, 0.292257, -0.410781, -0.229424, 0.139267, -0.257137, 0.055612, -0.120295, -0.074628, -0.059684, -0.041606, 0.045289, -0.686101, 0.398777, -0.554233, 0.121019, 0.11833, 0.126243, 0.038205, 0.124968, 0.127606, 0.117798, 0.138183, 0.125633, 0.085288, 0.096061, 0.065731, 0.049545, 0.283062, 0.286691]"
s1c(=NCCO)n(-c2ccccc2)c(-c2ccc(OC)cc2)c1,"[-0.019774, 0.277287, -0.43924, -0.017722, 0.110107, -0.564063, -0.146395, 0.183706, -0.161333, -0.083108, -0.110014, -0.087026, -0.160296, 0.14116, 0.008952, -0.095357, -0.209102, 0.266253, -0.214844, -0.130728, -0.241994, -0.09916, -0.309724, 0.061715, 0.057569, 0.045012, 0.064859, 0.369804, 0.117004, 0.105846, 0.102652, 0.106966, 0.124098, 0.110597, 0.130929, 0.096158, 0.109426, 0.096931, 0.121775, 0.110888, 0.170188]"
Brc1nc2c(n1COCCO)cc(Cl)c(Cl)c2,"[-0.022367, 0.286495, -0.445656, 0.167425, 0.100161, -0.135339, 0.148793, -0.294566, 0.004699, 0.077764, -0.536067, -0.228519, 0.09661, -0.100242, 0.08446, -0.105104, -0.192087, 0.085605, 0.083135, 0.068717, 0.082536, 0.077436, 0.043408, 0.357049, 0.141425, 0.154228]"
Cc1cc(C)n(C(C)CC(=O)OCCn2ncc(C#N)c2N)n1,"[-0.379734, 0.248743, -0.400823, 0.186459, -0.390506, 0.062897, 0.169941, -0.38829, -0.346725, 0.642466, -0.529437, -0.290919, 0.044274, -0.072798, 0.046154, -0.330715, 0.004157, -0.209215, 0.309573, -0.489474, 0.323802, -0.640595, -0.397855, 0.121875, 0.126735, 0.121418, 0.150741, 0.125905, 0.126578, 0.140198, 0.06322, 0.120886, 0.122851, 0.121253, 0.143833, 0.136024, 0.087444, 0.074264, 0.096543, 0.11889, 0.137735, 0.353336, 0.338889]"
[O-][N+](=O)c1n(CC(=O)N(CC)CC)cc([N+]([O-])=O)c1,"[-0.37739, 0.563624, -0.389825, 0.068873, 0.050224, -0.176782, 0.472367, -0.555092, -0.147237, 0.0203, -0.354333, 0.009723, -0.360414, -0.010784, -0.009813, 0.602821, -0.399811, -0.392501, -0.198005, 0.117604, 0.138034, 0.082662, 0.073753, 0.114415, 0.106215, 0.118299, 0.085931, 0.069687, 0.120303, 0.113337, 0.113671, 0.155184, 0.174961]"
Br[C@H](C(=C)C)CC[C@@](O)(C=C)CBr,"[-0.226036, 0.062868, 0.166635, -0.389016, -0.372284, -0.160773, -0.206128, 0.347998, -0.574613, -0.116858, -0.297564, -0.178655, -0.164026, 0.095304, 0.13954, 0.140509, 0.115977, 0.126722, 0.120127, 0.090536, 0.080374, 0.095545, 0.09562, 0.380587, 0.11413, 0.13673, 0.135705, 0.123118, 0.11793]"
CN1CCC(CN)(N2CCCc3ccccc32)CC1,"[-0.232132, -0.192821, -0.009159, -0.219066, 0.205159, -0.01093, -0.670321, -0.224979, -0.014709, -0.149256, -0.152824, 0.007229, -0.14924, -0.147376, -0.098021, -0.200029, 0.145488, -0.234161, -0.01997, 0.100184, 0.072618, 0.095049, 0.063156, 0.041624, 0.094388, 0.090476, 0.04681, 0.061793, 0.255605, 0.286168, 0.053314, 0.064613, 0.082508, 0.083759, 0.079937, 0.083409, 0.098747, 0.096756, 0.099776, 0.105741, 0.090563, 0.092507, 0.052105, 0.07551]"
Nc1nc(N)c2nc(CN(C=O)c3ccc(C(=O)O)cc3)cnc2n1,"[-0.657031, 0.624249, -0.590406, 0.458655, -0.608603, -0.023941, -0.308149, 0.15891, -0.106307, -0.157013, 0.378055, -0.491092, 0.19372, -0.173779, -0.096098, -0.092018, 0.643, -0.530762, -0.545039, -0.068937, -0.152443, 0.046435, -0.341015, 0.353786, -0.587087, 0.353986, 0.354943, 0.335237, 0.353914, 0.097244, 0.110226, 0.056934, 0.128277, 0.115529, 0.411634, 0.124482, 0.134264, 0.096242]"
CNC(C(N)=O)c1ccc(F)c(Br)c1,"[-0.182481, -0.383211, -0.017985, 0.593792, -0.698236, -0.571724, 0.055687, -0.117513, -0.209619, 0.250601, -0.147655, -0.006095, -0.094436, -0.1512, 0.096545, 0.071149, 0.1014, 0.248714, 0.094523, 0.350414, 0.326192, 0.114567, 0.146776, 0.129796]"
Cc1ccccc1C12CC(C(=O)O1)N(C(=O)OC(C)(C)C)C2,"[-0.376112, 0.127642, -0.163926, -0.092858, -0.108512, -0.126313, -0.040582, 0.263333, -0.274642, -0.003122, 0.567573, -0.498566, -0.320762, -0.252281, 0.678229, -0.581749, -0.345673, 0.456203, -0.441407, -0.425962, -0.437759, -0.122704, 0.114894, 0.122541, 0.12402, 0.108505, 0.104491, 0.107922, 0.114394, 0.13651, 0.125321, 0.124143, 0.124799, 0.12686, 0.130388, 0.12391, 0.123122, 0.122086, 0.122291, 0.12754, 0.129405, 0.108532, 0.098279]"
Fc1nc2n(Cc3ccc(C)cc3)cnc2c(N(C)C)n1,"[-0.176914, 0.610965, -0.561774, 0.276395, -0.057697, -0.056561, 0.058106, -0.129408, -0.156388, 0.157215, -0.376317, -0.158576, -0.150229, 0.103687, -0.392457, -0.056959, 0.319554, 0.007605, -0.2224, -0.22568, -0.571541, 0.09726, 0.104054, 0.103429, 0.110437, 0.119524, 0.117473, 0.117265, 0.108074, 0.104995, 0.119928, 0.10551, 0.106562, 0.11719, 0.117894, 0.10675, 0.103029]"
OCC1OC2c3ccccc3COC2C1OCc1ccccc1,"[-0.54296, 0.044632, 0.096359, -0.327062, 0.104418, 0.001779, -0.129599, -0.098943, -0.104051, -0.143331, 0.01698, 0.027537, -0.308177, 0.07438, 0.073681, -0.290748, 0.029289, 0.073311, -0.143722, -0.094295, -0.115041, -0.09422, -0.160885, 0.368033, 0.057177, 0.080715, 0.075271, 0.055316, 0.112189, 0.102589, 0.104706, 0.108476, 0.069393, 0.084552, 0.067074, 0.065251, 0.06647, 0.066442, 0.109347, 0.103083, 0.103329, 0.102781, 0.108474]"
C=CCO[C@H](Cn1ccnc1)c1ccc(Cl)cc1Cl,"[-0.326869, -0.055531, 0.060256, -0.304058, 0.142504, -0.117377, 0.035222, -0.131934, -0.054562, -0.414462, 0.069925, -0.029647, -0.095649, -0.159947, 0.174201, -0.125402, -0.221729, 0.13748, -0.095277, 0.137005, 0.136524, 0.105077, 0.065679, 0.056179, 0.048438, 0.101321, 0.098548, 0.131535, 0.119105, 0.11279, 0.122158, 0.131434, 0.147062]"
c1ccc2oc(Sc3nnc(NCC4CCCO4)s3)nc2c1,"[-0.111118, -0.083773, -0.190159, 0.189932, -0.208978, 0.345085, -0.042112, 0.044416, -0.164543, -0.318991, 0.302149, -0.322413, -0.054787, 0.188311, -0.197782, -0.150785, 0.075289, -0.325564, -0.003666, -0.433716, 0.136933, -0.143841, 0.110192, 0.110695, 0.141854, 0.315332, 0.083973, 0.082753, 0.048322, 0.09402, 0.088126, 0.086115, 0.077842, 0.044561, 0.057837, 0.128494]"
O=C1N2[C@@H](C(N)=N[C@H]1[C@]13C[C@]4(O)C[C@H](C1)C[C@@H](C4)C3)C[C@H]1[C@@H]2C1,"[-0.554844, 0.465514, -0.190677, 0.032128, 0.394365, -0.676873, -0.486787, -0.002843, 0.139919, -0.290848, 0.360513, -0.600314, -0.234579, 0.051743, -0.218079, -0.197678, 0.054975, -0.263507, -0.208469, -0.176857, -0.055558, 0.055916, -0.295404, 0.068781, 0.332726, 0.319185, 0.081847, 0.096133, 0.089339, 0.375612, 0.088986, 0.086564, 0.049119, 0.079664, 0.075218, 0.07344, 0.074348, 0.046627, 0.083387, 0.083902, 0.079237, 0.077224, 0.093699, 0.093966, 0.097686, 0.098614, 0.12589, 0.127046]"
C=C=Cn1c([C@@H]2CC(=O)N(c3cc(C)cc(C)c3)C2)nc2ccccc12,"[-0.323749, 0.016302, -0.076053, -0.063099, 0.289106, -0.036495, -0.286399, 0.53099, -0.543201, -0.164692, 0.204438, -0.268834, 0.182252, -0.368995, -0.256036, 0.182656, -0.369929, -0.283355, -0.044088, -0.480382, 0.149442, -0.159059, -0.111961, -0.104832, -0.172052, 0.085475, 0.165584, 0.165291, 0.129014, 0.084861, 0.131724, 0.132894, 0.124687, 0.118716, 0.114393, 0.118609, 0.108837, 0.115385, 0.117829, 0.116447, 0.117069, 0.082314, 0.087672, 0.123689, 0.105476, 0.106167, 0.105893]"
Cc1ccc(C2CC2C(=O)Nc2cccc(C(N)=O)c2C)s1,"[-0.358092, 0.091323, -0.209877, -0.181337, 0.016397, -0.035603, -0.225082, -0.185206, 0.566226, -0.53596, -0.433758, 0.18712, -0.180972, -0.086681, -0.139436, -0.099717, 0.614615, -0.703718, -0.581327, 0.048051, -0.372402, -0.018732, 0.13166, 0.121817, 0.121284, 0.12812, 0.127859, 0.101259, 0.12803, 0.126699, 0.115209, 0.305566, 0.13126, 0.108239, 0.109523, 0.345364, 0.346064, 0.129759, 0.125996, 0.120459]"
COC(=O)C(NC(=O)c1ccccc1)=C(C)c1ccc(OC)cc1,"[-0.126268, -0.217974, 0.54513, -0.532683, -0.022011, -0.408397, 0.526635, -0.53353, -0.042882, -0.109547, -0.093518, -0.09108, -0.093096, -0.1181, 0.115267, -0.369952, 0.01837, -0.112388, -0.244134, 0.254707, -0.219795, -0.129714, -0.218865, -0.087533, 0.103625, 0.103511, 0.109938, 0.302821, 0.11551, 0.109279, 0.106238, 0.108805, 0.112658, 0.122663, 0.144139, 0.119215, 0.110445, 0.11476, 0.094465, 0.108826, 0.093532, 0.125753, 0.105172]"
O=C(N1CCC2(OOC3(OC2)C2CC4CC3CC(C2)C4)CC1)C,"[-0.5949, 0.565719, -0.192404, -0.005418, -0.25319, 0.238172, -0.179737, -0.200066, 0.3579, -0.324299, -0.026983, -0.079711, -0.175128, 0.03935, -0.178227, -0.066408, -0.183366, 0.042101, -0.181984, -0.19165, -0.234949, -0.008061, -0.471824, 0.074673, 0.06301, 0.115591, 0.10225, 0.065268, 0.096497, 0.073996, 0.075397, 0.075618, 0.048152, 0.076947, 0.076565, 0.073541, 0.07561, 0.075834, 0.047325, 0.075297, 0.075449, 0.069518, 0.069413, 0.106333, 0.106508, 0.092393, 0.060105, 0.146628, 0.142426, 0.14472]"
O=c1n(-c2oc(-c3ccc(C)cc3)nn2)c(C)nc2c1cccc2,"[-0.481862, 0.511529, -0.236711, 0.456741, -0.234418, 0.324904, -0.018997, -0.088262, -0.158065, 0.177621, -0.381272, -0.161344, -0.103177, -0.285077, -0.302387, 0.44931, -0.439099, -0.469769, 0.235138, -0.140088, -0.070195, -0.103403, -0.057768, -0.162865, 0.114115, 0.117164, 0.125779, 0.122253, 0.122231, 0.117417, 0.108122, 0.149569, 0.144238, 0.148061, 0.119352, 0.113607, 0.112889, 0.124718]"
NCC(O)c1c(Br)cnn1Cc1ccccc1,"[-0.668542, -0.015677, 0.17777, -0.548655, -0.008512, -0.057273, -0.074909, -0.064926, -0.305351, 0.144346, -0.095647, 0.075037, -0.152645, -0.091145, -0.106943, -0.092261, -0.136428, 0.279833, 0.276695, 0.065618, 0.079326, 0.054099, 0.37567, 0.136098, 0.099471, 0.116816, 0.111131, 0.105319, 0.105591, 0.108037, 0.108057]"
CN1c2ccccc2SC2C=CC(CC(N)=O)=CC12,"[-0.215654, -0.160937, 0.142021, -0.195482, -0.094237, -0.130757, -0.124757, -0.029837, -0.12635, -0.021071, -0.098546, -0.163514, 0.114001, -0.313927, 0.65052, -0.70354, -0.601492, -0.212798, 0.095528, 0.101714, 0.116207, 0.097206, 0.118134, 0.104903, 0.105694, 0.111737, 0.099753, 0.113996, 0.115078, 0.130272, 0.131526, 0.35032, 0.327386, 0.12036, 0.046544]"
CCOC(=O)c1c(S(=O)(=O)N2CCCCC2)nn(C)c1C,"[-0.367394, 0.125369, -0.274097, 0.605866, -0.538236, -0.241894, -0.023481, 1.110555, -0.565484, -0.556315, -0.304662, -0.008669, -0.145009, -0.123571, -0.142934, -0.012239, -0.295888, 0.179403, -0.250785, 0.199968, -0.397314, 0.112689, 0.114377, 0.119297, 0.069039, 0.065392, 0.08007, 0.061717, 0.080931, 0.077153, 0.067751, 0.070429, 0.074204, 0.079276, 0.058056, 0.073525, 0.126282, 0.145039, 0.125989, 0.138249, 0.137138, 0.150206]"
CC1CCCC(CNc2nccn2C)(N(C)C)C1,"[-0.364958, 0.089518, -0.158814, -0.107914, -0.199414, 0.189428, -0.054714, -0.410959, 0.397485, -0.506095, -0.05847, -0.174801, -0.032761, -0.205227, -0.179333, -0.226368, -0.232208, -0.227402, 0.101266, 0.101114, 0.10084, 0.04337, 0.06894, 0.068147, 0.074988, 0.049867, 0.086016, 0.079368, 0.064569, 0.073413, 0.236707, 0.113779, 0.124824, 0.10931, 0.131182, 0.104612, 0.080848, 0.103518, 0.096108, 0.104561, 0.095824, 0.081171, 0.088924, 0.079741]"
NCC1c2cccnc2-c2cc(Cl)cc(Cl)c21,"[-0.66645, 0.055187, -0.051709, 0.002691, -0.079458, -0.148927, 0.08056, -0.360669, 0.163904, 0.028276, -0.1849, 0.172379, -0.124699, -0.225175, 0.124798, -0.100833, -0.037875, 0.276283, 0.2826, 0.069263, 0.030073, 0.0977, 0.109492, 0.119164, 0.087308, 0.135012, 0.146005]"
COC(=O)C1(C)CC(C)(C(=O)OC)CC(C)(C(=O)OC)C1,"[-0.127165, -0.242512, 0.561834, -0.52753, 0.081426, -0.369432, -0.223801, 0.078716, -0.370622, 0.563399, -0.528507, -0.242121, -0.127633, -0.218126, 0.082316, -0.371428, 0.561963, -0.526653, -0.243217, -0.126036, -0.225136, 0.104113, 0.103353, 0.109821, 0.112584, 0.116094, 0.121014, 0.087406, 0.087736, 0.112259, 0.117872, 0.122227, 0.10393, 0.103328, 0.11054, 0.089476, 0.092686, 0.120852, 0.117005, 0.110868, 0.109271, 0.104165, 0.102735, 0.089533, 0.091398]"
Clc1ncc(CN2C3=C([N+]([O-])=O)C(=O)C(C)N3CC2)cc1,"[-0.132791, 0.297703, -0.364738, 0.053702, 0.02441, -0.086013, -0.094302, 0.266911, -0.271371, 0.619752, -0.450137, -0.403834, 0.384308, -0.458068, 0.056832, -0.3669, -0.145111, -0.031873, -0.044981, -0.056784, -0.190004, 0.096813, 0.093778, 0.115431, 0.091402, 0.118122, 0.12676, 0.12222, 0.089612, 0.093374, 0.098501, 0.082502, 0.118222, 0.146551]"
CC(C)C(=O)Cc1nc(-c2cccc(N)c2)cs1,"[-0.343713, -0.005941, -0.35362, 0.472794, -0.452902, -0.323141, 0.2261, -0.383579, 0.186049, 0.063663, -0.182523, -0.071994, -0.238091, 0.309756, -0.684673, -0.270685, -0.270953, 0.040963, 0.108943, 0.118284, 0.117867, 0.070248, 0.110463, 0.10983, 0.103305, 0.128316, 0.150904, 0.104675, 0.104915, 0.11667, 0.32194, 0.330405, 0.119191, 0.166532]"
C=C(C)CC[C@H](C)NCCn1[nH]c(=O)ccc1=O,"[-0.427186, 0.216419, -0.381677, -0.177228, -0.170113, 0.19393, -0.379723, -0.456722, -0.017631, -0.092959, -0.016845, -0.314291, 0.525165, -0.578593, -0.161695, -0.150603, 0.447179, -0.534715, 0.133043, 0.131417, 0.112194, 0.114817, 0.116418, 0.075765, 0.081208, 0.078516, 0.07647, 0.021571, 0.111859, 0.101944, 0.113643, 0.221829, 0.063707, 0.088239, 0.090671, 0.101646, 0.325714, 0.15856, 0.158056]"
CC(=O)c1cc(Br)c(N2CCC(N)C2)n1C,"[-0.466134, 0.488373, -0.500329, -0.039337, -0.234913, -0.066734, -0.060347, 0.149593, -0.200828, -0.007337, -0.224318, 0.223143, -0.733197, -0.068443, 0.021084, -0.21704, 0.144785, 0.136388, 0.145281, 0.151539, 0.069629, 0.052206, 0.083779, 0.074141, 0.036384, 0.26391, 0.291821, 0.085283, 0.058471, 0.117506, 0.115936, 0.109703]"
Cc1ccc(C(C)N(C)C(=O)C(C)(N)C2CC2)s1,"[-0.358424, 0.091287, -0.206602, -0.178403, -0.015197, 0.155464, -0.388849, -0.186709, -0.215388, 0.45915, -0.517602, 0.226441, -0.393192, -0.709108, -0.085389, -0.241414, -0.227806, -4.5e-05, 0.120831, 0.131232, 0.122907, 0.127655, 0.127224, 0.061987, 0.121535, 0.115883, 0.11219, 0.079612, 0.105707, 0.098077, 0.124424, 0.119532, 0.116368, 0.296091, 0.294715, 0.085777, 0.102993, 0.109134, 0.109294, 0.108622]"
Cn1nnc(C(O)CN2CCN(CC(O)c3nnn(C)n3)CC2)n1,"[-0.268452, 0.311104, -0.146368, -0.288688, 0.221655, 0.175549, -0.54773, -0.114753, -0.193458, -0.046847, -0.053661, -0.182269, -0.119259, 0.183048, -0.542676, 0.222775, -0.301693, -0.148765, 0.305032, -0.270486, -0.35027, -0.051181, -0.052162, -0.355219, 0.148393, 0.143886, 0.136999, 0.085568, 0.37861, 0.080858, 0.060627, 0.060287, 0.065334, 0.070173, 0.079404, 0.091917, 0.077114, 0.079781, 0.348598, 0.144084, 0.150984, 0.136043, 0.063294, 0.061141, 0.064321, 0.087359]"
Clc1cc(Cl)c2c(c1)NCCc1cnoc1-2,"[-0.121252, 0.198902, -0.270886, 0.164765, -0.101263, -0.14556, 0.246061, -0.292003, -0.383612, 0.026337, -0.166735, -0.046039, -0.032218, -0.220763, -0.065959, 0.145916, 0.148757, 0.141564, 0.291223, 0.066763, 0.080828, 0.095661, 0.095382, 0.144132]"
Cn1cc(C(=O)N2CCc3ccccc32)c(=O)c2cccn12,"[-0.263533, 0.045072, 0.01228, -0.2357, 0.510422, -0.54151, -0.168259, -0.019702, -0.171403, 0.02968, -0.148559, -0.125738, -0.095191, -0.187343, 0.14833, 0.374965, -0.48676, -0.031838, -0.19794, -0.17872, -0.113994, 0.11043, 0.141272, 0.126616, 0.125708, 0.128975, 0.07709, 0.085966, 0.095417, 0.100662, 0.111365, 0.101869, 0.103769, 0.12582, 0.141797, 0.137692, 0.130995]"
O=C(O)COc1cc(OP(=O)(O)O)cc(C(=O)O)c1,"[-0.570944, 0.675321, -0.536877, -0.109222, -0.232678, 0.302858, -0.325594, 0.349953, -0.4551, 1.569702, -0.840793, -0.682283, -0.705833, -0.25798, -0.019026, 0.65468, -0.55349, -0.546437, -0.257404, 0.425112, 0.133526, 0.133054, 0.166997, 0.477766, 0.477253, 0.152341, 0.432483, 0.142614]"
CNS(=O)(=O)CC1=CC2C(CCN)=CN=C2C=C1,"[-0.155631, -0.507864, 1.19789, -0.592808, -0.599989, -0.353257, 0.096382, -0.124593, -0.089135, 0.042639, -0.184401, 0.078186, -0.699879, -0.062047, -0.390425, 0.249114, -0.171988, -0.112948, 0.11454, 0.101575, 0.090351, 0.308122, 0.153936, 0.152763, 0.11395, 0.132616, 0.087203, 0.093316, 0.032273, 0.06047, 0.285388, 0.283074, 0.120974, 0.130701, 0.119502]"
CCCC(NC(=O)CP(=O)(O)O)P(=O)(O)O,"[-0.321785, -0.075002, -0.154472, -0.11704, -0.428697, 0.641461, -0.602778, -0.564396, 1.432405, -0.837973, -0.696532, -0.708153, 1.311996, -0.80226, -0.675757, -0.660382, 0.101534, 0.10218, 0.102309, 0.063062, 0.070351, 0.095589, 0.084121, 0.108914, 0.312486, 0.199898, 0.183979, 0.461916, 0.461012, 0.46912, 0.44289]"
C#Cc1c[nH]c(CN2CCN(c3ccccc3)CC2)c1,"[-0.401743, 0.002422, 0.035403, -0.068259, -0.269375, 0.157227, -0.093331, -0.215838, -0.040961, -0.042358, -0.184113, 0.185896, -0.212827, -0.0805, -0.148925, -0.080241, -0.218058, -0.045219, -0.054329, -0.286036, 0.244393, 0.119113, 0.321162, 0.061443, 0.087569, 0.070238, 0.052736, 0.083329, 0.063801, 0.112613, 0.099567, 0.098557, 0.10212, 0.105641, 0.082531, 0.056189, 0.087118, 0.066535, 0.14651]"
ClC1=C2[C@@](CC)(CCC1=O)C(=O)c1c3c([nH]nc3)ccc12,"[-0.082928, -0.038016, 0.001089, -0.002525, -0.105529, -0.327055, -0.155953, -0.243557, 0.44244, -0.476876, 0.405718, -0.43143, -0.090854, -0.023331, 0.159875, -0.161084, -0.225999, -0.04724, -0.145728, -0.10916, 0.042623, 0.079171, 0.081198, 0.108776, 0.109454, 0.104418, 0.091427, 0.09115, 0.127865, 0.118226, 0.319342, 0.138011, 0.137585, 0.108899]"
CCOC(=O)c1c(NC(C)(C)C)sc(C(C)=O)c1N,"[-0.371504, 0.12391, -0.299293, 0.601626, -0.546704, -0.363979, 0.239389, -0.367057, 0.39721, -0.414991, -0.417479, -0.418792, 0.005831, -0.324803, 0.489163, -0.444226, -0.553421, 0.340532, -0.585374, 0.118324, 0.120064, 0.112139, 0.066859, 0.06649, 0.277239, 0.13037, 0.122029, 0.12146, 0.112205, 0.124958, 0.125845, 0.11029, 0.124531, 0.127115, 0.13214, 0.135621, 0.130629, 0.327272, 0.32438]"
O=C1Nc2cc(Br)sc2NC12CC2,"[-0.555073, 0.512086, -0.381894, 0.106442, -0.244742, -0.010311, -0.070456, 0.024852, 0.059516, -0.382349, 0.15814, -0.259014, -0.271556, 0.32806, 0.1578, 0.300503, 0.129917, 0.134012, 0.132633, 0.131434]"
O=C(N1C(=O)[C@H](C)[C@@H]1Cc1ccccc1)NCc1ccncc1,"[-0.571329, 0.651862, -0.312653, 0.51548, -0.495871, -0.093402, -0.332853, 0.122958, -0.225339, 0.114685, -0.156895, -0.092588, -0.113116, -0.092106, -0.158188, -0.444885, -0.010532, 0.117674, -0.192196, 0.096834, -0.360226, 0.099723, -0.202669, 0.106241, 0.113587, 0.120071, 0.111902, 0.063487, 0.106249, 0.096515, 0.110041, 0.101635, 0.103678, 0.101909, 0.106259, 0.29327, 0.090281, 0.09539, 0.123284, 0.087659, 0.082516, 0.121658]"
O=C(O)/C(Cl)=C(\Cl)C(=O)NC1C2CC3CC(C2)CC1C3,"[-0.491491, 0.644807, -0.512439, -0.086927, -0.019966, -0.024305, -0.029251, 0.512006, -0.529869, -0.423197, 0.114971, -0.013226, -0.189436, 0.04101, -0.194619, 0.043475, -0.191613, -0.186403, -0.017673, -0.187174, 0.42255, 0.290341, 0.062782, 0.0628, 0.07989, 0.067089, 0.048291, 0.07123, 0.072698, 0.047375, 0.075442, 0.076439, 0.074626, 0.076375, 0.060654, 0.070443, 0.082294]"
CSCC(C)N(C)C(=O)CN1CCN(c2ccccn2)CC1,"[-0.353795, -0.107234, -0.212214, 0.182057, -0.394344, -0.163121, -0.231968, 0.503148, -0.608931, -0.164042, -0.207987, -0.047353, -0.043937, -0.178092, 0.332866, -0.26612, -0.018927, -0.215348, 0.102136, -0.437928, -0.047294, -0.056271, 0.130765, 0.148512, 0.129012, 0.119829, 0.110552, 0.060849, 0.125169, 0.113928, 0.13038, 0.105375, 0.118039, 0.099861, 0.112856, 0.076218, 0.082117, 0.065277, 0.088809, 0.07076, 0.125719, 0.112299, 0.11698, 0.0849, 0.06859, 0.082623, 0.072715, 0.08257]"
Cc1ncc2n1CCN(C(=O)Nc1ccccc1)C2,"[-0.414957, 0.322069, -0.473987, -0.121732, 0.066538, -0.079251, -0.041565, -0.041776, -0.273761, 0.632178, -0.543589, -0.457217, 0.253408, -0.212323, -0.080979, -0.130805, -0.076983, -0.202602, -0.052206, 0.129973, 0.148543, 0.129153, 0.122875, 0.083221, 0.096607, 0.096278, 0.080032, 0.306473, 0.118816, 0.102991, 0.102299, 0.103533, 0.129599, 0.099919, 0.079227]"
O=C/C(=C1\[C@]([C@H]2[C@H](O)CC(C)(C)C2)(C)C[C@H]1O)C,"[-0.429458, 0.341113, 0.015039, -0.087028, 0.142794, -0.074159, 0.249756, -0.580521, -0.26776, 0.250282, -0.384597, -0.389311, -0.220146, -0.384535, -0.302905, 0.237518, -0.558455, -0.353125, 0.032485, 0.067318, 0.020503, 0.371289, 0.093041, 0.085779, 0.104728, 0.10713, 0.106069, 0.102471, 0.107353, 0.104981, 0.085929, 0.077725, 0.112197, 0.118509, 0.100115, 0.106995, 0.104099, 0.054484, 0.374153, 0.117797, 0.120839, 0.119511]"
COc1cc(N)cnc1Oc1ccccc1Cl,"[-0.120826, -0.184234, 0.147351, -0.302405, 0.268414, -0.661705, -0.061541, -0.373022, 0.229088, -0.247077, 0.203963, -0.188215, -0.086368, -0.104128, -0.14101, 0.036209, -0.088746, 0.100993, 0.087978, 0.09725, 0.148373, 0.327221, 0.326703, 0.100808, 0.139423, 0.108968, 0.110715, 0.125818]"
FC(F)(F)c1csc2ncc(Br)n12,"[-0.228512, 0.754055, -0.245922, -0.245369, -0.042305, -0.201424, 0.135606, 0.210439, -0.396472, -0.056932, 0.057902, -0.041224, -0.030338, 0.18736, 0.143135]"
Cc1nn(-c2ccccc2)c(N(C)C(C)C)c1C(=O)O,"[-0.381075, 0.272029, -0.379324, 0.048802, 0.154281, -0.166042, -0.076519, -0.109486, -0.076762, -0.157725, 0.229925, -0.186778, -0.203299, 0.214697, -0.385749, -0.389546, -0.342557, 0.666908, -0.578366, -0.534967, 0.126606, 0.12733, 0.128672, 0.126128, 0.106398, 0.106658, 0.105805, 0.119084, 0.11549, 0.098015, 0.090253, 0.036145, 0.111126, 0.119727, 0.112398, 0.117217, 0.114435, 0.1109, 0.409166]"
COC1=C(C(=O)O)NC(=O)NC1c1ccc(O)c(Br)c1,"[-0.133959, -0.220256, 0.127287, -0.041157, 0.63906, -0.524824, -0.538408, -0.425867, 0.678821, -0.625793, -0.474067, 0.081414, 0.021798, -0.095859, -0.224727, 0.287192, -0.485157, 0.001301, -0.103477, -0.166384, 0.089168, 0.097594, 0.109331, 0.429059, 0.32608, 0.318787, 0.078863, 0.108838, 0.134165, 0.407266, 0.12391]"
CCOC(=O)C(C)C1(c2ccccc2)C(=O)c2ccccc2C1=O,"[-0.365641, 0.12488, -0.28125, 0.581071, -0.518081, -0.083, -0.341866, -0.132079, 0.080242, -0.142236, -0.090306, -0.104592, -0.088947, -0.139586, 0.400415, -0.429515, -0.04867, -0.073741, -0.071089, -0.066374, -0.08048, -0.038271, 0.401218, -0.425849, 0.116333, 0.116721, 0.116028, 0.066144, 0.068322, 0.097485, 0.115506, 0.118515, 0.120318, 0.10891, 0.103467, 0.103672, 0.103492, 0.111846, 0.121234, 0.110081, 0.113471, 0.122203]"
COC(=O)c1nnn(CC(O)c2ccc(Cl)cc2)c1CO,"[-0.128975, -0.235852, 0.573305, -0.534023, -0.097474, -0.214761, -0.145029, 0.115773, -0.114983, 0.19625, -0.544131, 0.008787, -0.111861, -0.156237, 0.154498, -0.140772, -0.153066, -0.118163, 0.079541, 0.058628, -0.525104, 0.105539, 0.114241, 0.104724, 0.11388, 0.117461, 0.049631, 0.380469, 0.116488, 0.130995, 0.12859, 0.118714, 0.08326, 0.093584, 0.376071]"
CN1CCN=C1C(C1=NCCN1C)C1=NCCN1C,"[-0.2244, -0.175339, -0.045721, 0.004937, -0.451281, 0.335187, -0.190006, 0.332514, -0.44977, 0.005031, -0.045834, -0.174832, -0.226985, 0.331793, -0.450187, 0.004542, -0.04643, -0.173963, -0.222804, 0.087233, 0.113425, 0.097297, 0.067682, 0.070823, 0.073553, 0.077332, 0.097845, 0.078187, 0.07279, 0.06822, 0.07106, 0.11283, 0.088466, 0.09884, 0.077303, 0.074354, 0.071888, 0.067159, 0.087148, 0.096659, 0.113453]"
O=c1n(-c2ccccc2)n(Cc2ccccc2)c(=O)n1N,"[-0.505952, 0.536363, -0.167437, 0.165547, -0.167666, -0.078737, -0.110141, -0.073699, -0.162157, -0.142222, -0.077397, 0.075999, -0.141969, -0.090379, -0.097896, -0.086965, -0.137727, 0.542771, -0.504013, -0.137755, -0.522814, 0.123304, 0.103689, 0.103637, 0.106642, 0.112697, 0.108496, 0.089791, 0.110541, 0.102717, 0.101387, 0.100956, 0.105753, 0.307986, 0.306652]"
CC(=O)N(CCC1(C(C)C)CCOC(C)(C)C1)Cc1ccco1,"[-0.469486, 0.5682, -0.589419, -0.175635, -0.032737, -0.221387, 0.123872, 0.079083, -0.367497, -0.368382, -0.219661, 0.075333, -0.335811, 0.386212, -0.422649, -0.437581, -0.270157, -0.095262, 0.193679, -0.249161, -0.203077, 0.006437, -0.16372, 0.147961, 0.140862, 0.148556, 0.072746, 0.069795, 0.076803, 0.078973, 0.043021, 0.107609, 0.098421, 0.108534, 0.107633, 0.105132, 0.100665, 0.083294, 0.086786, 0.039417, 0.062156, 0.117303, 0.11716, 0.1159, 0.121621, 0.125091, 0.109007, 0.092076, 0.087351, 0.09915, 0.11207, 0.154498, 0.141545, 0.117669]"
O=S1(=O)N=C(OCC2CCCN2)c2ccccc21,"[-0.547417, 1.180808, -0.549992, -0.589949, 0.443627, -0.200179, 0.007185, 0.133044, -0.181207, -0.140924, 0.014473, -0.470907, -0.045945, -0.079898, -0.07841, -0.069308, -0.067287, -0.122238, 0.087244, 0.088316, 0.044125, 0.078936, 0.076648, 0.069146, 0.070774, 0.051684, 0.068283, 0.242105, 0.125622, 0.117242, 0.118118, 0.126281]"
O=c1[nH]c(N)nc2c1[nH]cc2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O,"[-0.586002, 0.508495, -0.467014, 0.587554, -0.71493, -0.540767, 0.147184, -0.096462, -0.225047, -0.03975, -0.08807, -0.033408, -0.153745, -0.070786, 0.085908, -0.525323, 0.164015, -0.569062, 0.180692, -0.561234, 0.345634, 0.346547, 0.346444, 0.321031, 0.118073, 0.087684, 0.12165, 0.064178, 0.076552, 0.385598, 0.035624, 0.35949, 0.029673, 0.359572]"
COc1ccc(-c2nc(C(F)(F)F)c(OC)o2)cc1OC,"[-0.13826, -0.180718, 0.152818, -0.220859, -0.126341, -0.017095, 0.347559, -0.382694, -0.241101, 0.805389, -0.238485, -0.26661, -0.26832, 0.382552, -0.184562, -0.125385, -0.243635, -0.214492, 0.157601, -0.1921, -0.12858, 0.100537, 0.10049, 0.113925, 0.125419, 0.115411, 0.113976, 0.113088, 0.121716, 0.136315, 0.095719, 0.093787, 0.092935]"
CN1C(=O)NC(=O)C2C1=Nc1nc(C(C)(C)C)cn12,"[-0.202105, -0.15951, 0.643495, -0.538092, -0.494073, 0.574683, -0.485479, -0.086247, 0.309644, -0.449459, 0.392422, -0.470701, 0.123279, 0.229931, -0.379432, -0.373904, -0.385275, -0.155778, -0.084574, 0.128478, 0.130031, 0.120206, 0.357817, 0.151991, 0.105626, 0.111559, 0.101652, 0.106045, 0.106792, 0.109562, 0.10797, 0.110803, 0.105856, 0.136785]"
O=C(O)C(CO)NCc1cccc(Cl)c1Cl,"[-0.538879, 0.656518, -0.554179, -0.023701, 0.059373, -0.532119, -0.433164, -0.030304, 0.048316, -0.135672, -0.073741, -0.147744, 0.095325, -0.10599, 0.031159, -0.077139, 0.424446, 0.094575, 0.078362, 0.050766, 0.357825, 0.243845, 0.080752, 0.061309, 0.122167, 0.11589, 0.132003]"
N#Cc1cc(-c2ccc(F)cc2F)cc2c1NCCC2,"[-0.468761, 0.284651, -0.07554, -0.142466, 0.039689, -0.079825, -0.08071, -0.25645, 0.325869, -0.160488, -0.356833, 0.285708, -0.147787, -0.156972, 0.010838, 0.174382, -0.364497, 0.029396, -0.155816, -0.150757, 0.121553, 0.118938, 0.144859, 0.171349, 0.113253, 0.292653, 0.078917, 0.058205, 0.088104, 0.081901, 0.084807, 0.091831]"
CC(O)CC(C)CNC(=O)c1[nH]c2ccccc2c1Br,"[-0.420385, 0.306172, -0.599597, -0.223975, 0.056334, -0.362922, -0.001126, -0.395302, 0.506921, -0.563399, 0.009408, -0.296297, 0.186289, -0.196282, -0.093975, -0.122039, -0.121777, -0.033692, -0.063806, -0.067029, 0.113903, 0.118063, 0.118712, 0.01557, 0.378775, 0.079334, 0.090439, 0.046102, 0.103232, 0.098641, 0.112156, 0.091387, 0.067605, 0.284049, 0.336301, 0.125833, 0.105455, 0.105204, 0.105717]"
CCOc1cscc1NC(=O)c1ccccc1N,"[-0.376799, 0.126056, -0.238391, 0.172584, -0.357665, 0.087405, -0.293963, 0.147425, -0.384223, 0.543427, -0.526398, -0.194494, -0.093109, -0.159136, -0.0575, -0.231033, 0.308481, -0.660518, 0.118593, 0.121558, 0.113357, 0.059092, 0.069743, 0.164883, 0.164739, 0.292748, 0.104547, 0.104446, 0.102071, 0.119156, 0.328816, 0.324101]"
CCC1(CC)Nc2ccccc2N(C(C)(C)C(=O)O)C1=O,"[-0.31401, -0.15836, 0.139757, -0.13803, -0.322844, -0.407708, 0.158225, -0.203347, -0.10463, -0.128354, -0.176214, 0.092301, -0.216032, 0.204498, -0.398731, -0.39547, 0.602171, -0.537144, -0.524014, 0.463521, -0.485424, 0.110683, 0.098222, 0.099834, 0.080085, 0.087771, 0.080301, 0.085283, 0.093257, 0.105404, 0.10206, 0.275631, 0.11578, 0.104315, 0.104178, 0.103398, 0.133195, 0.121663, 0.129783, 0.123731, 0.133053, 0.137552, 0.424661]"
s1c(C2=C(c3ccccc3)C3(OC2=O)C=CC(=O)C=C3)ccc1C=O,"[0.110162, 0.046532, -0.133541, 0.019856, 0.056819, -0.1246, -0.084702, -0.087688, -0.076612, -0.127757, 0.248364, -0.315134, 0.573427, -0.483668, -0.100373, -0.205428, 0.479234, -0.470334, -0.204906, -0.098742, -0.144453, -0.109089, -0.090098, 0.318784, -0.426791, 0.11195, 0.109054, 0.108496, 0.108062, 0.105145, 0.139446, 0.146627, 0.147074, 0.136277, 0.128275, 0.135949, 0.054382]"
Cc1ccn2c(NC(=O)CCC(C)(C)C)nnc2c1,"[-0.377949, 0.188599, -0.21201, 0.015588, -0.085845, 0.381267, -0.462343, 0.599869, -0.503324, -0.271641, -0.165473, 0.262728, -0.384016, -0.383131, -0.383086, -0.309604, -0.33754, 0.268292, -0.248616, 0.126243, 0.12492, 0.125324, 0.131774, 0.113233, 0.311671, 0.112565, 0.11256, 0.080199, 0.080455, 0.107915, 0.099019, 0.107296, 0.107094, 0.107331, 0.09908, 0.105533, 0.105525, 0.102889, 0.14761]"
CC(C)(C)OC(=O)NCC1(CC(=O)O)CCCNC1,"[-0.436942, 0.451269, -0.437322, -0.421309, -0.379228, 0.72457, -0.591832, -0.476647, -0.027916, 0.105528, -0.339545, 0.711767, -0.554166, -0.548384, -0.171999, -0.162669, 0.016446, -0.438021, -0.053363, 0.122309, 0.118706, 0.12573, 0.1242, 0.122295, 0.125033, 0.119917, 0.119104, 0.119971, 0.296165, 0.083758, 0.073996, 0.128505, 0.117856, 0.419269, 0.081308, 0.080758, 0.079255, 0.07157, 0.06199, 0.060549, 0.235611, 0.065598, 0.07631]"
Cc1c(F)c(C(N)CO)c(F)c(F)c1C(F)(F)F,"[-0.366849, 0.071922, 0.187268, -0.125207, -0.165725, 0.163003, -0.709612, 0.071791, -0.552008, 0.151827, -0.114749, 0.179509, -0.1177, -0.28309, 0.796297, -0.245488, -0.249896, -0.253109, 0.129486, 0.135289, 0.129351, 0.06647, 0.297264, 0.290427, 0.057825, 0.073202, 0.382499]"
CC(C)N(C)C1CCN(S(C)(=O)=O)C1Cc1cnn(C)c1,"[-0.394985, 0.204092, -0.384113, -0.215783, -0.221349, 0.0773, -0.198001, 0.013975, -0.372708, 1.225316, -0.527264, -0.601991, -0.577137, 0.106123, -0.200932, 0.011508, -0.084366, -0.35618, 0.216296, -0.252885, -0.163492, 0.114984, 0.104748, 0.109461, 0.036748, 0.112202, 0.106632, 0.107477, 0.08962, 0.075012, 0.098938, 0.034291, 0.094484, 0.093228, 0.067839, 0.06318, 0.182486, 0.179839, 0.182922, 0.050515, 0.0943, 0.080349, 0.125266, 0.114256, 0.114496, 0.131704, 0.131599]"
CC1Cc2oc(Br)cc2C(=O)CN1C,"[-0.384564, 0.179501, -0.273139, 0.267293, -0.181662, 0.189383, -0.063507, -0.244156, -0.165573, 0.454929, -0.482426, -0.160419, -0.177656, -0.219012, 0.122045, 0.114759, 0.116885, 0.034472, 0.117513, 0.118117, 0.168182, 0.080377, 0.107506, 0.102914, 0.078586, 0.09965]"
Cn1cccc1C(=O)N1CCC(n2cnnc2-c2ccccc2)C1,"[-0.233406, 0.098997, -0.07683, -0.214078, -0.194599, -0.050391, 0.445419, -0.53808, -0.190468, -0.017472, -0.205264, 0.117606, -0.076814, 0.066185, -0.27221, -0.317657, 0.21069, 0.017985, -0.125529, -0.090495, -0.093032, -0.084712, -0.117464, -0.073843, 0.119533, 0.115043, 0.120113, 0.120966, 0.132447, 0.131086, 0.083261, 0.066359, 0.102188, 0.097338, 0.067584, 0.121551, 0.106642, 0.108283, 0.105274, 0.107109, 0.118222, 0.086381, 0.106084]"
Cc1nc(-c2ccccc2CC(=O)O)c(C)c(=O)[nH]1,"[-0.446615, 0.488618, -0.497388, 0.201315, -0.009725, -0.120698, -0.099871, -0.090805, -0.146407, 0.089154, -0.323833, 0.715672, -0.565584, -0.549638, -0.103387, -0.339505, 0.526794, -0.571717, -0.4275, 0.150392, 0.146416, 0.147738, 0.112419, 0.108676, 0.107099, 0.112691, 0.141577, 0.124243, 0.414692, 0.122864, 0.125827, 0.115892, 0.340595]"
Cc1ccc(OS(O)=Nc2cccc(N)c2)cc1,"[-0.375656, 0.138315, -0.135753, -0.203231, 0.262851, -0.360732, 0.780588, -0.596981, -0.570753, 0.311418, -0.251638, -0.061956, -0.256914, 0.313391, -0.677146, -0.314861, -0.220891, -0.133353, 0.116576, 0.117125, 0.117429, 0.108386, 0.12592, 0.43153, 0.104914, 0.103181, 0.116631, 0.325052, 0.316972, 0.132448, 0.126619, 0.110521]"
N#CC1(CN2CCN(c3ccccc3)CC2)CCCC1,"[-0.475381, 0.281142, 0.104405, -0.090066, -0.182899, -0.053989, -0.04732, -0.192971, 0.180079, -0.202861, -0.084462, -0.140978, -0.076979, -0.207475, -0.040661, -0.059918, -0.168915, -0.116616, -0.121875, -0.174931, 0.084209, 0.065958, 0.060288, 0.060261, 0.089053, 0.071828, 0.113041, 0.101397, 0.097988, 0.100869, 0.108506, 0.065588, 0.058796, 0.084509, 0.067386, 0.087964, 0.086259, 0.070013, 0.070901, 0.074148, 0.070661, 0.092006, 0.09104]"
CN(C)CCCNc1c(N)c(=O)oc2ccccc12,"[-0.231243, -0.139222, -0.226564, -0.032217, -0.174071, 0.019228, -0.391926, 0.099129, 0.024468, -0.597309, 0.52444, -0.528604, -0.244646, 0.236591, -0.200348, -0.079894, -0.115184, -0.115478, -0.086999, 0.097653, 0.096183, 0.074174, 0.09768, 0.07329, 0.095438, 0.048259, 0.058924, 0.084034, 0.079688, 0.050619, 0.070175, 0.259285, 0.32046, 0.301022, 0.135496, 0.107945, 0.105459, 0.104061]"
CCCNC(C)c1ccc(-n2ccnc2)c(Br)c1,"[-0.324975, -0.106356, 0.017933, -0.451486, 0.159978, -0.379084, 0.059365, -0.134274, -0.142735, 0.108951, -0.026325, -0.118914, -0.041314, -0.4063, 0.093081, 0.048727, -0.094965, -0.172181, 0.097841, 0.096749, 0.096522, 0.066112, 0.067601, 0.062875, 0.043134, 0.241826, 0.049192, 0.112786, 0.118112, 0.120907, 0.113759, 0.133526, 0.133505, 0.120652, 0.118246, 0.117532]"
O=c1nc(N2CCOCC2)oc2c1c(OCc1cnccc1)ccc2,"[-0.511558, 0.587176, -0.605502, 0.533678, -0.175792, -0.064628, 0.040895, -0.303431, 0.046153, -0.058663, -0.247214, 0.289591, -0.276711, 0.290284, -0.194968, 0.027645, 0.027466, 0.031548, -0.349343, 0.078012, -0.140605, -0.092432, -0.270653, -0.018295, -0.252005, 0.085907, 0.093378, 0.055827, 0.086098, 0.076971, 0.057788, 0.106496, 0.082724, 0.081787, 0.082682, 0.089945, 0.084906, 0.120418, 0.125269, 0.125265, 0.116054, 0.137835]"
COc1cc(N)cnc1N(C)CCc1ccncc1,"[-0.129094, -0.230829, 0.149875, -0.273476, 0.256809, -0.681204, -0.064697, -0.378115, 0.188077, -0.164479, -0.223276, -0.033221, -0.200224, 0.153217, -0.196722, 0.093882, -0.402084, 0.097994, -0.195593, 0.10707, 0.083562, 0.092879, 0.147102, 0.322756, 0.331469, 0.096765, 0.101345, 0.082569, 0.10642, 0.069585, 0.076754, 0.094937, 0.107426, 0.124256, 0.08476, 0.081355, 0.122153]"
Cc1nn2cc(C(=O)N(Cc3ccccc3)C(C)(C)C)nc2s1,"[-0.398323, 0.242489, -0.282023, 0.139464, -0.162415, 0.06738, 0.47749, -0.554348, -0.214875, -0.058458, 0.085746, -0.153035, -0.098667, -0.115788, -0.09802, -0.140487, 0.364169, -0.417305, -0.416463, -0.408861, -0.413847, 0.180641, 0.007304, 0.150968, 0.158282, 0.151521, 0.159504, 0.099322, 0.079119, 0.10432, 0.101872, 0.102218, 0.103188, 0.110213, 0.120384, 0.111576, 0.114615, 0.114537, 0.113832, 0.120237, 0.110921, 0.116359, 0.125243]"
O=C1CC(C(=O)O)=c2cc(S(=O)(=O)N3CCOCC3)ccc2=N1,"[-0.516023, 0.603542, -0.319135, 0.046412, 0.636634, -0.52095, -0.525028, -0.006814, -0.074499, -0.092067, 1.102526, -0.561931, -0.561356, -0.311956, -0.056613, 0.043725, -0.306243, 0.049039, -0.04677, -0.04069, -0.157686, 0.308062, -0.484889, 0.171036, 0.170411, 0.4352, 0.12079, 0.105026, 0.079416, 0.057594, 0.078193, 0.08524, 0.054228, 0.078034, 0.08471, 0.134933, 0.137898]"
Cc1ccc(S(=O)(=O)c2ncsc2SCC(N)=O)cc1,"[-0.385674, 0.196828, -0.155108, -0.062446, -0.112992, 1.045482, -0.569422, -0.575344, 0.000224, -0.29712, 0.031352, 0.104655, -0.054122, -0.010151, -0.304029, 0.66064, -0.708368, -0.582683, -0.066013, -0.156247, 0.12466, 0.125151, 0.128168, 0.12147, 0.120719, 0.149161, 0.134848, 0.151, 0.361606, 0.341517, 0.122185, 0.120053]"
Cc1nnc(Sc2cnc(C(C)C)nc2C(=O)O)o1,"[-0.443011, 0.4623, -0.314307, -0.273434, 0.282265, -0.019369, -0.061373, 0.135068, -0.36286, 0.404938, 0.030203, -0.351781, -0.351257, -0.40113, 0.141677, 0.624631, -0.512595, -0.525385, -0.22849, 0.162698, 0.161795, 0.16346, 0.107513, 0.073392, 0.108936, 0.109349, 0.114564, 0.109903, 0.107516, 0.113742, 0.431042]"
Fc1ccc(-c2cn(-c3ccc4nnnn4n3)cn2)cc1,"[-0.167271, 0.304617, -0.230852, -0.082287, 0.024637, 0.129735, -0.163639, -0.045534, 0.312735, -0.167022, -0.072675, 0.215032, -0.31177, -0.048751, -0.17002, 0.230102, -0.283537, 0.142026, -0.38266, -0.101849, -0.2275, 0.144891, 0.112253, 0.143222, 0.156915, 0.162481, 0.123913, 0.111899, 0.140911]"
[O-][n+]1c2c(n(OCc3ncccc3)c(=O)c1-c1occc1)cccc2,"[-0.428316, 0.326852, 0.015674, 0.108157, -0.004753, -0.154891, -0.040542, 0.205945, -0.364946, 0.103721, -0.144679, -0.034749, -0.178142, 0.409272, -0.486468, -0.105784, 0.176109, -0.136158, 0.046787, -0.201965, -0.21007, -0.166712, -0.05576, -0.108548, -0.119258, 0.095595, 0.107992, 0.086829, 0.120748, 0.113612, 0.125869, 0.126136, 0.147344, 0.154877, 0.118985, 0.112421, 0.115346, 0.123468]"
Clc1c(S(=O)(=O)C)c(C)c(C(=O)N=C(N)N)cc1,"[-0.09707, 0.156886, -0.238078, 1.16789, -0.603017, -0.579197, -0.531917, 0.188242, -0.389282, -0.096017, 0.5868, -0.556, -0.698497, 0.710533, -0.697367, -0.709396, -0.052818, -0.166759, 0.178422, 0.186354, 0.175299, 0.133364, 0.123972, 0.136397, 0.353827, 0.352987, 0.355783, 0.350036, 0.119812, 0.138811]"
F/C(COc1ccc2c(c1)[nH]c1ccccc21)=C1/CN2CCC1CC2,"[-0.172554, 0.15221, -0.015953, -0.250508, 0.274488, -0.280785, -0.089892, -0.079026, 0.207664, -0.342014, -0.349161, 0.182623, -0.217577, -0.104012, -0.147289, -0.130088, -0.04391, -0.090622, -0.055789, -0.256527, -0.027031, -0.175855, 0.022637, -0.177891, -0.025935, 0.090223, 0.096175, 0.126252, 0.117927, 0.155471, 0.330363, 0.131246, 0.106798, 0.103355, 0.113391, 0.080987, 0.085195, 0.069141, 0.067472, 0.076873, 0.079978, 0.066388, 0.081015, 0.077347, 0.067655, 0.069545]"
C#CCOc1c(CC)c(C)nc2cc(C3CCOCC3)nn12,"[-0.348347, 0.003173, 0.088904, -0.198181, 0.310927, -0.192477, -0.08024, -0.327553, 0.311074, -0.397954, -0.470968, 0.298933, -0.402469, 0.199989, -0.006132, -0.191359, 0.074103, -0.309779, 0.078094, -0.189964, -0.36982, 0.029573, 0.251113, 0.10301, 0.104167, 0.080153, 0.079311, 0.101223, 0.103808, 0.104373, 0.131514, 0.130497, 0.128625, 0.164388, 0.075583, 0.080924, 0.088268, 0.062455, 0.03747, 0.063854, 0.036467, 0.082256, 0.081015]"
CN(c1ncc(C(F)(F)F)cc1Cl)n1cccc1,"[-0.248549, -0.052459, 0.240554, -0.340138, 0.110129, -0.184322, 0.771109, -0.253592, -0.256598, -0.244225, -0.082768, 0.035568, -0.067232, 0.099162, -0.130967, -0.194928, -0.20088, -0.122942, 0.109472, 0.117879, 0.125783, 0.102861, 0.142392, 0.130737, 0.131637, 0.131137, 0.13118]"
NC(Cc1ccccc1)(Cn1oc(=O)nc1O)C(=O)O,"[-0.69543, 0.166418, -0.241196, 0.110637, -0.144401, -0.091513, -0.1053, -0.091382, -0.152186, -0.12053, -0.054883, -0.235928, 0.700606, -0.520066, -0.592437, 0.562442, -0.431055, 0.595783, -0.534829, -0.528148, 0.310609, 0.288144, 0.100396, 0.096725, 0.111097, 0.103174, 0.10468, 0.104131, 0.102611, 0.119707, 0.100125, 0.436719, 0.425282]"
Cc1sc(=N)n(N)c1[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,"[-0.337631, -0.01233, -0.097934, 0.322651, -0.745416, 0.027227, -0.489008, 0.010708, 0.134421, -0.216184, 0.046112, -0.185945, 0.045382, -0.192375, 0.044866, -0.193571, -0.202026, -0.214472, 0.123383, 0.119479, 0.120141, 0.329021, 0.279293, 0.274027, 0.077671, 0.075679, 0.046002, 0.07218, 0.067184, 0.045005, 0.06858, 0.068794, 0.04615, 0.069957, 0.068276, 0.077466, 0.077147, 0.073123, 0.076964]"
CCC(Oc1ccc(OC)c2ccccc(=O)c12)C(=O)O,"[-0.309906, -0.140751, 0.073925, -0.262743, 0.211646, -0.174416, -0.214579, 0.199953, -0.199331, -0.135036, -0.006355, -0.111422, -0.103901, -0.043436, -0.234899, 0.477847, -0.454962, -0.144162, 0.622664, -0.526072, -0.553182, 0.088278, 0.110485, 0.107082, 0.095303, 0.085791, 0.091102, 0.130102, 0.124838, 0.111691, 0.097549, 0.09876, 0.105313, 0.107285, 0.1099, 0.138876, 0.426762]"
CCN(CCC#N)Cn1nc(C#N)c2cc(Cl)ccc12,"[-0.355145, 0.022623, -0.197756, -0.029043, -0.187659, 0.337172, -0.481948, 0.035508, 0.100304, -0.272965, 0.073585, 0.276253, -0.422388, -0.021756, -0.174084, 0.151609, -0.129065, -0.139045, -0.132525, 0.090457, 0.105608, 0.105099, 0.110851, 0.065897, 0.067007, 0.084975, 0.070088, 0.128392, 0.13259, 0.089184, 0.091936, 0.144601, 0.133119, 0.126523]"
COC(=O)c1cc(OC2CCN(C(=O)OC(C)(C)C)CC2)nn1C,"[-0.125587, -0.240222, 0.55089, -0.523887, -0.045072, -0.361115, 0.343531, -0.27977, 0.222704, -0.212783, -0.008422, -0.255558, 0.66691, -0.602614, -0.356864, 0.454371, -0.423699, -0.43569, -0.439318, 0.002093, -0.224366, -0.407196, 0.228132, -0.250433, 0.111297, 0.106476, 0.105361, 0.161727, 0.045759, 0.111484, 0.09123, 0.092367, 0.069651, 0.120813, 0.120482, 0.121106, 0.127995, 0.124315, 0.122027, 0.120738, 0.128576, 0.123503, 0.077121, 0.065009, 0.104466, 0.099784, 0.118964, 0.1331, 0.120613]"
N#Cc1ccc(-c2csc(C(C#N)C(=O)C3CC=CCC3)n2)cc1,"[-0.449573, 0.273612, 0.041514, -0.102754, -0.107959, 0.063552, 0.176103, -0.249778, 0.118551, 0.17149, -0.170911, 0.3007, -0.419092, 0.456191, -0.418272, -0.092176, -0.129078, -0.121911, -0.122566, -0.111963, -0.132505, -0.367701, -0.126762, -0.100449, 0.129577, 0.115376, 0.171435, 0.165601, 0.082249, 0.091918, 0.089361, 0.09779, 0.091802, 0.079703, 0.087613, 0.080476, 0.088807, 0.121916, 0.128112]"
Cc1ccccc1OCCCCn1nnc(C#N)c1C,"[-0.355083, 0.052483, -0.150328, -0.139698, -0.083698, -0.249949, 0.196181, -0.235921, 0.066079, -0.1551, -0.151065, -0.047359, 0.084559, -0.128303, -0.224397, -0.007972, 0.289672, -0.431067, 0.160563, -0.388586, 0.113955, 0.114155, 0.116063, 0.106245, 0.102001, 0.10254, 0.11593, 0.06323, 0.06405, 0.087294, 0.090221, 0.091098, 0.083462, 0.096833, 0.106779, 0.153548, 0.148075, 0.143509]"
c1ccc(CN2CCN(Sc3ccccc3)CC2)cc1,"[-0.11019, -0.09833, -0.135812, 0.086288, -0.077659, -0.209158, -0.051455, -0.049337, -0.153137, -0.05194, 0.058064, -0.15337, -0.082285, -0.125328, -0.085865, -0.144734, -0.052968, -0.055364, -0.15592, -0.098066, 0.102518, 0.102858, 0.10429, 0.053275, 0.077723, 0.064559, 0.060827, 0.087486, 0.072051, 0.113538, 0.102808, 0.102042, 0.105831, 0.103898, 0.058081, 0.07014, 0.066777, 0.08988, 0.10475, 0.103232]"
NC12CCCC(NC(=O)OCc3ccccc3)(C1)C2,"[-0.735989, 0.337944, -0.21714, -0.097624, -0.212707, 0.306825, -0.522616, 0.717967, -0.643401, -0.283743, 0.029738, 0.073066, -0.133152, -0.09492, -0.108633, -0.094919, -0.152728, -0.30377, -0.314045, 0.285207, 0.287623, 0.074127, 0.073324, 0.068547, 0.060321, 0.071702, 0.080886, 0.329147, 0.084198, 0.082216, 0.106374, 0.104713, 0.103195, 0.103578, 0.107264, 0.112811, 0.100721, 0.113217, 0.100677]"
S(c1ccccc1)Cc1c(O)c(OC)cc(/C=C(\C#N)C(=O)N)c1,"[-0.141239, 0.065289, -0.132383, -0.092554, -0.099338, -0.088657, -0.129964, -0.161484, 0.017611, 0.18922, -0.449543, 0.135916, -0.211949, -0.121425, -0.24232, 0.076851, -0.01601, -0.143212, 0.295459, -0.450363, 0.59838, -0.580034, -0.703513, -0.179834, 0.110936, 0.108851, 0.105224, 0.107206, 0.109361, 0.113144, 0.112984, 0.396913, 0.111101, 0.102142, 0.101819, 0.124958, 0.129766, 0.345653, 0.366336, 0.118701]"
COc1ccc(C(=O)n2c(C)cc(C)c(C#N)c2=O)cc1,"[-0.136322, -0.201347, 0.289147, -0.212476, -0.05206, -0.094114, 0.528898, -0.455513, -0.257386, 0.334908, -0.417645, -0.335447, 0.247248, -0.382994, -0.207833, 0.311686, -0.459903, 0.494529, -0.519063, -0.047721, -0.240628, 0.101156, 0.113759, 0.102927, 0.136312, 0.107139, 0.140767, 0.146252, 0.151864, 0.145604, 0.142721, 0.144288, 0.132375, 0.120285, 0.128585]"
CN(C(=O)C(C)(C)c1ccccc1)C(C)(C)C(=O)O,"[-0.210965, -0.206004, 0.469342, -0.507831, 0.083847, -0.380916, -0.377046, 0.071858, -0.150624, -0.092964, -0.115766, -0.091652, -0.134626, 0.189382, -0.39295, -0.405309, 0.614405, -0.552814, -0.52332, 0.109132, 0.097709, 0.109843, 0.111899, 0.120098, 0.113772, 0.123212, 0.121167, 0.11726, 0.106691, 0.10099, 0.100293, 0.100919, 0.100148, 0.133265, 0.135084, 0.122199, 0.12142, 0.130831, 0.120281, 0.417741]"
CN(C)CCCOc1c(Br)cc(Cl)cc1C#N,"[-0.22827, -0.1358, -0.226397, -0.029803, -0.18381, 0.073129, -0.254596, 0.18316, 0.029123, -0.055963, -0.162824, 0.160369, -0.105211, -0.155112, -0.019354, 0.294359, -0.420318, 0.09657, 0.097423, 0.072977, 0.095717, 0.096802, 0.072744, 0.042432, 0.063845, 0.09154, 0.090251, 0.059158, 0.059832, 0.149688, 0.148338]"
s1c2c(cccc2)c(=N)n2c1nc1c(=O)n(C)c(=O)n(C)c21,"[0.007688, 0.040815, -0.068064, -0.098191, -0.097751, -0.060392, -0.126573, 0.413433, -0.609002, -0.158813, 0.23025, -0.377659, -0.087834, 0.473595, -0.510511, -0.191903, -0.206039, 0.573602, -0.561003, -0.139081, -0.19883, 0.236182, 0.117661, 0.11701, 0.114476, 0.12671, 0.323527, 0.120967, 0.124665, 0.115246, 0.115547, 0.126892, 0.113377]"
CN1c2ncccc2C(=O)NC12CCN(Cc1ccccc1)CC2,"[-0.208287, -0.201281, 0.330796, -0.408707, 0.124264, -0.20272, -0.018261, -0.192467, 0.554259, -0.587161, -0.496159, 0.360818, -0.25389, -0.024847, -0.212623, -0.076483, 0.083574, -0.134936, -0.097592, -0.109682, -0.092447, -0.156766, -0.002706, -0.260325, 0.110433, 0.115876, 0.09508, 0.085289, 0.121398, 0.12208, 0.316599, 0.104037, 0.11204, 0.081928, 0.052828, 0.078205, 0.052327, 0.101329, 0.103112, 0.101899, 0.099514, 0.103274, 0.06332, 0.049027, 0.111694, 0.102339]"
CS(=O)(=O)Nc1c(OC2CC2)cncc1C(F)(F)F,"[-0.533782, 1.271091, -0.578337, -0.550999, -0.532382, 0.211646, 0.110803, -0.255751, 0.157306, -0.261121, -0.280258, 0.005115, -0.330736, 0.096634, -0.284021, 0.777315, -0.225091, -0.248202, -0.255003, 0.187983, 0.196372, 0.195954, 0.31153, 0.072711, 0.124193, 0.133333, 0.130892, 0.132737, 0.116589, 0.10348]"
C=Cc1ccc2c(c1OC)-c1cccc3c1[C@@H](C2)N(C)CC3,"[-0.311369, -0.044499, -0.018921, -0.129157, -0.174349, 0.088632, -0.096124, 0.169842, -0.22357, -0.130357, 0.045044, -0.145058, -0.107788, -0.159873, 0.073576, -0.038411, 0.092853, -0.228027, -0.197065, -0.226746, -0.025319, -0.190252, 0.130985, 0.140436, 0.096313, 0.108166, 0.108346, 0.103344, 0.082085, 0.092034, 0.099316, 0.102038, 0.104905, 0.048481, 0.093559, 0.095205, 0.078796, 0.103293, 0.09626, 0.044872, 0.072188, 0.088559, 0.087759]"
O=C(NCCc1c2c([nH]c1)cccc2)C(=O)CC(C)C,"[-0.51529, 0.415896, -0.391723, 0.038081, -0.169531, -0.039579, -0.045087, 0.169564, -0.295415, -0.081349, -0.208285, -0.105408, -0.135888, -0.12977, 0.399465, -0.430954, -0.291261, 0.142913, -0.365629, -0.366583, 0.306459, 0.076, 0.074315, 0.091775, 0.08808, 0.309937, 0.121347, 0.117822, 0.096916, 0.101431, 0.105636, 0.130785, 0.118349, 0.044149, 0.103882, 0.101395, 0.104484, 0.104074, 0.10286, 0.106137]"
CN(C)CC1OC(CO)C(O)C1N(C)Cc1ccccc1,"[-0.228418, -0.131473, -0.222061, -0.10106, 0.127286, -0.32897, 0.110844, 0.04149, -0.543919, 0.17263, -0.532041, -0.009243, -0.158337, -0.230904, -0.078456, 0.083557, -0.137003, -0.097849, -0.111094, -0.097269, -0.157257, 0.098281, 0.074408, 0.09873, 0.074014, 0.103189, 0.091146, 0.046351, 0.079675, 0.054697, 0.063042, 0.040603, 0.076411, 0.36129, 0.036158, 0.3768, 0.03744, 0.102582, 0.094637, 0.069677, 0.061278, 0.073436, 0.103046, 0.104228, 0.101977, 0.101659, 0.10479]"
S1C(Cn2c3c(=O)n(C)c(=O)n(C)c3nc2)SCC1,"[-0.108528, -0.022966, -0.077481, 0.029508, -0.186957, 0.465113, -0.523731, -0.182616, -0.202943, 0.562787, -0.569324, -0.121592, -0.202742, 0.254447, -0.458742, 0.129793, -0.146942, -0.121174, -0.134453, 0.110487, 0.10894, 0.103565, 0.120625, 0.114143, 0.122749, 0.125858, 0.1139, 0.123983, 0.126404, 0.099393, 0.116061, 0.124613, 0.10782]"
O=C(OCC)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cocc1,"[-0.536426, 0.583202, -0.29815, 0.126093, -0.37779, -0.270377, 0.292781, -0.408413, -0.358169, 0.288929, -0.407815, -0.269699, 0.58699, -0.53711, -0.298813, 0.123084, -0.373881, 0.028198, 0.002574, -0.036411, -0.13515, 0.018474, -0.250867, 0.062027, 0.0629, 0.116613, 0.112761, 0.118645, 0.136657, 0.136363, 0.122951, 0.310145, 0.123351, 0.136108, 0.136206, 0.06262, 0.064328, 0.111969, 0.117519, 0.115785, 0.079986, 0.117687, 0.112272, 0.151854]"
Nc1cc(C(F)(F)F)cc(Br)c1N,"[-0.671653, 0.193397, -0.20561, -0.146111, 0.769524, -0.247043, -0.261966, -0.260879, -0.152352, 0.001691, -0.103892, 0.175641, -0.624191, 0.314761, 0.325227, 0.131368, 0.128902, 0.314359, 0.318827]"
O=C(O)CCn1c(=O)cc(C(F)(F)F)c2cn(C3CCCC3)nc12,"[-0.577208, 0.711179, -0.54115, -0.304823, 0.00622, -0.13225, 0.509401, -0.553728, -0.244247, -0.063952, 0.756544, -0.239342, -0.243329, -0.244757, -0.117176, -0.097174, 0.163235, 0.11493, -0.1828, -0.119761, -0.121315, -0.180863, -0.406758, 0.244027, 0.41956, 0.129213, 0.141429, 0.094976, 0.084947, 0.151151, 0.133122, 0.074426, 0.087623, 0.089738, 0.072985, 0.0681, 0.062704, 0.076578, 0.08968, 0.088865]"
Oc1ccc2[nH]ncc2c1I,"[-0.478475, 0.279462, -0.17685, -0.160326, 0.143908, -0.15896, -0.242967, -0.065796, -0.039397, -0.133276, -0.049918, 0.380119, 0.134751, 0.132824, 0.314477, 0.120425]"
CC1CCCN(CCc2nc(C(C)C)c(CC#N)s2)C1,"[-0.363298, 0.070446, -0.152826, -0.14038, -0.026117, -0.191679, -0.022428, -0.219088, 0.221779, -0.381314, 0.135887, 0.082267, -0.354117, -0.353814, -0.076422, -0.170493, 0.335253, -0.472574, -0.024165, -0.055298, 0.101864, 0.100337, 0.101579, 0.043594, 0.06963, 0.064445, 0.066793, 0.070702, 0.034472, 0.067322, 0.045914, 0.07786, 0.106191, 0.115036, 0.054231, 0.105803, 0.108503, 0.110426, 0.107972, 0.104276, 0.107296, 0.144577, 0.14886, 0.041931, 0.058766]"
CCC(C)(C)C(N)c1c(OC)cc(OC)cc1OC,"[-0.320471, -0.127666, 0.161005, -0.378642, -0.376468, 0.153996, -0.725225, -0.206086, 0.263555, -0.169812, -0.132693, -0.424779, 0.31508, -0.210683, -0.125086, -0.408131, 0.255211, -0.191075, -0.131151, 0.09722, 0.096537, 0.094376, 0.062928, 0.066291, 0.10594, 0.105817, 0.102454, 0.098843, 0.095032, 0.100853, 0.043855, 0.267798, 0.271663, 0.109252, 0.100533, 0.09897, 0.119929, 0.108224, 0.095179, 0.096567, 0.136801, 0.097987, 0.106073, 0.099999]"
Cc1cccc(-n2nc3c(C)n[nH]c(=O)c3c2-n2cccc2)c1,"[-0.376972, 0.179679, -0.159904, -0.068023, -0.175914, 0.146771, 0.08286, -0.314692, 0.103252, 0.208088, -0.392043, -0.239293, -0.235547, 0.529096, -0.562249, -0.257086, 0.216375, -0.01271, -0.064198, -0.191621, -0.178434, -0.085979, -0.219435, 0.121591, 0.124639, 0.122104, 0.113127, 0.111774, 0.127216, 0.131927, 0.132411, 0.131442, 0.308543, 0.133274, 0.132758, 0.131968, 0.11571, 0.129493]"
C=CCN(CC=C)[C@H](C#N)c1ccc2c(c1)OCO2,"[-0.34381, -0.039005, -0.04288, -0.1965, -0.041252, -0.049668, -0.322833, 0.033957, 0.274341, -0.44326, 0.04273, -0.142217, -0.191804, 0.155339, 0.167379, -0.249024, -0.255501, 0.222625, -0.256414, 0.138775, 0.13375, 0.096337, 0.084567, 0.06725, 0.083578, 0.062315, 0.092227, 0.137236, 0.13394, 0.10548, 0.107905, 0.138951, 0.141112, 0.07662, 0.077752]"
CCNC(=O)CN(CC)c1nc2sccn2c1CN,"[-0.357932, 0.08714, -0.412472, 0.544754, -0.623237, -0.159099, -0.166892, 0.024225, -0.364337, 0.195944, -0.489346, 0.201527, 0.056519, -0.23387, -0.017254, -0.026038, -0.05136, 0.037568, -0.696879, 0.112634, 0.108408, 0.109597, 0.060033, 0.071367, 0.270134, 0.107276, 0.099486, 0.057939, 0.080166, 0.102635, 0.120187, 0.106593, 0.179808, 0.146562, 0.068337, 0.089267, 0.270226, 0.290382]"
O=C1O[C@@H]2[C@]3([C@@H](C(C)(C)CC2)[C@H](O)OC3)[C@@H]2C=C[C@H]3C(=C)[C@@H](O)[C@@]12C3,"[-0.524978, 0.577901, -0.31351, 0.155101, 0.009843, -0.158183, 0.206948, -0.393558, -0.387569, -0.170693, -0.18086, 0.406278, -0.610874, -0.3419, 0.015946, -0.043508, -0.13642, -0.12978, 0.004714, 0.059881, -0.389196, 0.182307, -0.536061, -0.078065, -0.196608, 0.044894, 0.091704, 0.116046, 0.113398, 0.103513, 0.110385, 0.112106, 0.093758, 0.081023, 0.078642, 0.090957, 0.095015, 0.017899, 0.388485, 0.08395, 0.062239, 0.066415, 0.103774, 0.108019, 0.082497, 0.143763, 0.143076, 0.07251, 0.367358, 0.106359, 0.095059]"
S=C(N1CCN(c2ncccc2)CC1)NN=C(c1ncccn1)C,"[-0.588089, 0.344048, -0.088092, -0.044353, -0.043274, -0.183501, 0.328788, -0.422128, 0.10584, -0.202859, -0.021352, -0.256197, -0.041392, -0.049781, -0.227457, -0.189358, 0.180271, 0.345601, -0.396081, 0.154083, -0.195023, 0.154203, -0.398065, -0.399112, 0.087178, 0.097291, 0.072525, 0.095461, 0.080731, 0.113901, 0.107568, 0.124797, 0.07514, 0.093928, 0.082223, 0.092584, 0.264423, 0.095296, 0.131758, 0.095154, 0.140696, 0.144702, 0.137923]"
CNCc1c(C)cc(C)nc1N(C)C(C)C(C)C,"[-0.18104, -0.383609, -0.002793, -0.134373, 0.17626, -0.37319, -0.310331, 0.323846, -0.401372, -0.439724, 0.283609, -0.2008, -0.212277, 0.129268, -0.39487, 0.069214, -0.356282, -0.363228, 0.091644, 0.070884, 0.09469, 0.232911, 0.055471, 0.059862, 0.120727, 0.120085, 0.114259, 0.121768, 0.122677, 0.122308, 0.12445, 0.079366, 0.101686, 0.102317, 0.046493, 0.105438, 0.110665, 0.111158, 0.049764, 0.104636, 0.099906, 0.103713, 0.101968, 0.100193, 0.102657]"
CCC1(c2ccccc2)NS(=O)(=O)N(C)C1=O,"[-0.32263, -0.147666, 0.133348, 0.051503, -0.133505, -0.086392, -0.102494, -0.09515, -0.132533, -0.598535, 1.266189, -0.549728, -0.573007, -0.274092, -0.180835, 0.46859, -0.477867, 0.101196, 0.109037, 0.111975, 0.092307, 0.090286, 0.110758, 0.10652, 0.10564, 0.107252, 0.1058, 0.337157, 0.118163, 0.13119, 0.127521]"
Cc1ccc(N2C(=O)C3C4CC5C(OC2(C)C35)C4O)cc1,"[-0.373238, 0.148358, -0.153382, -0.181997, 0.189658, -0.301404, 0.507762, -0.525479, -0.141968, -0.065676, -0.195647, -0.052569, 0.102492, -0.353118, 0.403058, -0.443252, -0.130998, 0.165305, -0.532613, -0.165665, -0.150918, 0.115847, 0.116288, 0.116733, 0.109417, 0.117849, 0.108907, 0.085955, 0.091506, 0.096185, 0.080929, 0.066761, 0.13936, 0.13539, 0.132021, 0.106525, 0.05386, 0.339307, 0.126786, 0.111665]"
NC1CC2(CCCC2)Oc2ccc3ccccc3c21,"[-0.70905, 0.204624, -0.28597, 0.316463, -0.207339, -0.115808, -0.111924, -0.2191, -0.291361, 0.231672, -0.203201, -0.128696, 0.047805, -0.139632, -0.120035, -0.093977, -0.157344, 0.047005, -0.166844, 0.273462, 0.286753, 0.044425, 0.101969, 0.104651, 0.084895, 0.092451, 0.064412, 0.067749, 0.068073, 0.068525, 0.08935, 0.091888, 0.130861, 0.11003, 0.107815, 0.104593, 0.104022, 0.106789]"
Oc1ccc(Oc2nnc(Br)s2)cc1,"[-0.505723, 0.32276, -0.194966, -0.167047, 0.193174, -0.185086, 0.309084, -0.276115, -0.196535, 0.11573, -0.013166, 0.010968, -0.161284, -0.230201, 0.412404, 0.141978, 0.143723, 0.144367, 0.135935]"
O=C(O)c1csc(-n2ncc(C(=O)O)c2C(F)(F)C(F)F)n1,"[-0.553333, 0.630663, -0.517032, 0.069095, -0.193087, 0.157601, 0.209006, 0.123705, -0.269765, 0.039624, -0.167365, 0.666306, -0.540972, -0.542891, 0.007962, 0.403719, -0.175962, -0.200321, 0.300214, -0.186402, -0.186432, -0.331254, 0.435775, 0.19092, 0.143976, 0.426882, 0.059368]"
Cc1cc(C)c(-n2cccn2)c(CN2CCOCC(CN(C)C)C2)c1,"[-0.369202, 0.171243, -0.228236, 0.113715, -0.373849, 0.001868, 0.123831, -0.070226, -0.244737, -0.012503, -0.319029, 0.044899, -0.073056, -0.170635, -0.075311, 0.040798, -0.27876, 0.040728, -0.056384, -0.068436, -0.140021, -0.226781, -0.221838, -0.055643, -0.209279, 0.117731, 0.117206, 0.119067, 0.114457, 0.117079, 0.126536, 0.12527, 0.130276, 0.144157, 0.11949, 0.063793, 0.088024, 0.068286, 0.052345, 0.060724, 0.050655, 0.053487, 0.046541, 0.058035, 0.071755, 0.049912, 0.089799, 0.100421, 0.071393, 0.099339, 0.072933, 0.095958, 0.06381, 0.054584, 0.113782]"
COCC(O)CN(C)C(=O)CC1(C)CCCCC1,"[-0.132484, -0.253612, -0.029024, 0.197201, -0.567265, -0.091619, -0.163736, -0.214009, 0.516928, -0.537104, -0.321517, 0.209884, -0.391753, -0.177486, -0.120099, -0.124141, -0.119451, -0.182513, 0.08205, 0.100885, 0.082136, 0.06913, 0.056742, 0.043958, 0.376012, 0.082251, 0.101397, 0.114364, 0.098451, 0.101616, 0.090649, 0.114666, 0.116081, 0.10427, 0.100415, 0.066082, 0.069601, 0.062263, 0.066458, 0.060114, 0.063724, 0.067144, 0.063598, 0.081765, 0.065977]"
COc1ccc(-n2nc(CO)c(C)c2C(C)C)cc1,"[-0.13086, -0.216185, 0.263048, -0.202106, -0.138326, 0.114378, 0.089382, -0.391792, 0.062876, 0.089826, -0.556093, -0.048436, -0.335098, 0.03381, 0.088303, -0.35322, -0.361681, -0.126521, -0.228706, 0.096374, 0.097455, 0.110764, 0.131216, 0.120758, 0.055422, 0.074587, 0.376068, 0.108066, 0.118395, 0.109712, 0.05489, 0.106307, 0.107402, 0.107225, 0.103129, 0.109433, 0.10942, 0.126656, 0.124123]"
CCC(C)n1c(C(C)C)ccc(CC(=O)O)c1=O,"[-0.325124, -0.136397, 0.171805, -0.395747, -0.1513, 0.179788, 0.069181, -0.364206, -0.364309, -0.278988, -0.066114, -0.054939, -0.296504, 0.711498, -0.566498, -0.556816, 0.438502, -0.555387, 0.101809, 0.105634, 0.094424, 0.077378, 0.090103, 0.045747, 0.118409, 0.11211, 0.126731, 0.069961, 0.11203, 0.106368, 0.116202, 0.112091, 0.110455, 0.114016, 0.120682, 0.121939, 0.139435, 0.128828, 0.417204]"
Brc1ccc(-c2cc3c(o2)CNCC3)cc1,"[-0.150565, 0.109705, -0.139302, -0.108494, 0.024173, 0.15699, -0.285941, -0.017696, 0.152305, -0.189178, -0.049991, -0.434132, 0.014951, -0.161629, -0.107934, -0.138923, 0.125207, 0.114539, 0.15129, 0.090383, 0.061282, 0.258504, 0.036256, 0.068801, 0.09197, 0.085843, 0.115418, 0.126168]"
Cn1nnnc1N1CC(C(=O)O)Oc2ccccc21,"[-0.242674, 0.099162, -0.168845, -0.07524, -0.345135, 0.310586, -0.189588, -0.084977, 0.060404, 0.641178, -0.521186, -0.551782, -0.240135, 0.187171, -0.200291, -0.096802, -0.111154, -0.175285, 0.064037, 0.131018, 0.145181, 0.137025, 0.103545, 0.123543, 0.090095, 0.436593, 0.139037, 0.107855, 0.111123, 0.11554]"
Cc1nc2cccc(S(C)(=O)=O)c2n1C(C)C,"[-0.42201, 0.38874, -0.50803, 0.147677, -0.121573, -0.113454, -0.097795, -0.192725, 1.145185, -0.528065, -0.594484, -0.60018, 0.088076, -0.134952, 0.210132, -0.397673, -0.388585, 0.136497, 0.154258, 0.143532, 0.127035, 0.115545, 0.123331, 0.176694, 0.188606, 0.184295, 0.051607, 0.11762, 0.123007, 0.11496, 0.125512, 0.1235, 0.113715]"
COC(=O)C(C)n1c(=O)c2c(nc3n(C)c(C)cn23)n(C)c1=O,"[-0.128486, -0.244146, 0.56377, -0.518582, 0.052058, -0.379683, -0.261814, 0.474658, -0.542338, -0.195739, 0.279708, -0.549705, 0.340411, -0.046648, -0.202568, 0.141707, -0.38563, -0.190509, 0.01441, -0.145594, -0.195112, 0.576344, -0.550109, 0.105271, 0.102619, 0.111116, 0.11104, 0.123609, 0.120039, 0.125793, 0.11796, 0.11825, 0.136783, 0.129169, 0.147889, 0.128843, 0.15423, 0.11516, 0.121486, 0.12434]"
COc1ccc(C(C)NCc2c[nH]nc2C)cc1OC,"[-0.132743, -0.189945, 0.137684, -0.225162, -0.14205, 0.044762, 0.170159, -0.394733, -0.469708, 0.01513, -0.104588, -0.082565, -0.104536, -0.362325, 0.193427, -0.37267, -0.247215, 0.149011, -0.205505, -0.124683, 0.09605, 0.108135, 0.096046, 0.118773, 0.104341, 0.042506, 0.114697, 0.106461, 0.113192, 0.235132, 0.058062, 0.054486, 0.12799, 0.304629, 0.122454, 0.120955, 0.129491, 0.122591, 0.090421, 0.089162, 0.092679]"
Cc1cc(C)c2c(NC(=O)CN3CCOCC3)csc2n1,"[-0.406737, 0.339776, -0.283534, 0.195815, -0.374017, -0.136141, 0.187148, -0.415213, 0.562196, -0.566556, -0.175771, -0.179697, -0.081248, 0.044015, -0.298554, 0.040885, -0.079444, -0.265617, 0.048335, 0.165406, -0.417215, 0.131054, 0.128322, 0.129153, 0.128565, 0.126354, 0.128557, 0.124487, 0.306181, 0.116301, 0.074154, 0.057154, 0.082074, 0.054208, 0.074445, 0.072773, 0.053406, 0.057189, 0.083238, 0.168551]"
CC(C)(C)NCC(O)COc1cccc2c1SCC(=O)N2,"[-0.407276, 0.377637, -0.399684, -0.420294, -0.463049, -0.076585, 0.20195, -0.572646, 0.018972, -0.233058, 0.247165, -0.266806, -0.056012, -0.237859, 0.214641, -0.164361, -0.022432, -0.296283, 0.594617, -0.567419, -0.411895, 0.115159, 0.110299, 0.109517, 0.115265, 0.109992, 0.118054, 0.109689, 0.116152, 0.110811, 0.251719, 0.066331, 0.080454, 0.036681, 0.347713, 0.068717, 0.084989, 0.123648, 0.10987, 0.124407, 0.165352, 0.144725, 0.321133]"
S1C2(SCC1)C1C3C(=O)C4C2C2C1C3C4C2,"[-0.15771, 0.067135, -0.124544, -0.131039, -0.125714, -0.079446, -0.158623, 0.460755, -0.480358, -0.156067, -0.074882, -0.030856, -0.060894, -0.04476, -0.01823, -0.192318, 0.099134, 0.123434, 0.116752, 0.0978, 0.087228, 0.10523, 0.104266, 0.085549, 0.071928, 0.078933, 0.080136, 0.075405, 0.090572, 0.091185]"
BrCC1SC(c2ccc(OCC)cc2)=NC1,"[-0.181254, -0.112194, 0.013739, -0.162163, 0.210107, -0.003901, -0.082349, -0.243259, 0.272459, -0.246385, 0.119476, -0.369603, -0.211894, -0.087436, -0.383844, 0.002436, 0.122819, 0.123185, 0.0914, 0.109172, 0.121774, 0.058654, 0.058397, 0.116013, 0.117671, 0.117551, 0.133028, 0.114621, 0.090117, 0.091663]"
Cc1ccccc1OCC1COCN(C(C)(C)C)CO1,"[-0.358301, 0.053257, -0.150511, -0.140275, -0.090252, -0.246609, 0.202344, -0.229597, -2.5e-05, 0.140279, -0.017894, -0.29547, 0.136685, -0.325933, 0.359406, -0.415606, -0.410763, -0.405773, 0.145099, -0.3234, 0.11631, 0.115921, 0.115567, 0.105781, 0.101213, 0.105233, 0.116192, 0.079692, 0.064103, 0.059078, 0.08912, 0.058161, 0.075645, 0.04233, 0.109619, 0.111119, 0.113161, 0.115864, 0.108532, 0.110838, 0.116215, 0.112818, 0.119616, 0.06075, 0.050464]"
NC(c1ccc(C(F)(F)F)c(F)c1)C(F)(F)F,"[-0.668395, -0.016331, 0.101182, -0.153092, -0.040594, -0.2574, 0.782158, -0.255371, -0.242838, -0.253382, 0.321056, -0.140328, -0.253621, 0.72124, -0.248163, -0.259727, -0.243206, 0.308005, 0.294114, 0.099373, 0.123859, 0.127691, 0.153773]"
C#CCn1c(=NC(=O)c2ccno2)sc2c(OC)ccc(OC)c12,"[-0.361458, 0.019136, 0.011165, -0.06184, 0.321109, -0.528667, 0.525187, -0.511817, 0.097784, -0.226911, 0.026823, -0.208596, -0.038789, 0.05142, -0.134869, 0.217108, -0.198194, -0.127191, -0.227913, -0.202722, 0.164159, -0.190684, -0.132974, 0.04721, 0.247836, 0.11752, 0.120222, 0.172823, 0.142519, 0.096161, 0.110012, 0.098927, 0.129501, 0.127458, 0.098691, 0.11169, 0.098165]"
CC(C)(C)OC(=O)Nc1ccc(Oc2ccnc(N)c2N)cc1F,"[-0.435858, 0.453706, -0.42332, -0.435349, -0.378685, 0.726934, -0.578837, -0.470023, 0.105171, -0.138435, -0.227479, 0.279348, -0.227127, 0.194102, -0.295291, 0.093203, -0.45884, 0.357683, -0.665221, 0.028188, -0.627025, -0.329382, 0.238438, -0.130763, 0.122251, 0.128855, 0.12587, 0.121458, 0.121491, 0.120987, 0.121469, 0.123556, 0.127956, 0.323851, 0.12743, 0.130692, 0.135265, 0.08411, 0.332184, 0.316636, 0.311847, 0.30134, 0.167607]"
S=C(N1CCCCCCCC1)NN=C(c1ncccc1)C,"[-0.519354, 0.336924, -0.129997, -0.034204, -0.123744, -0.134808, -0.130656, -0.127168, -0.127582, -0.155323, -0.020541, -0.234769, -0.213061, 0.19393, 0.180353, -0.36183, 0.086761, -0.154591, -0.034979, -0.162009, -0.402469, 0.087084, 0.072283, 0.074561, 0.084543, 0.071778, 0.071087, 0.069056, 0.066094, 0.067631, 0.071956, 0.064744, 0.06745, 0.077803, 0.078239, 0.075864, 0.075095, 0.269697, 0.084536, 0.115069, 0.111128, 0.114412, 0.133156, 0.134028, 0.131824]"
CC(C)C(O)(c1ccc(OC(F)(F)F)cc1)c1cncnc1,"[-0.366085, 0.036854, -0.361133, 0.242677, -0.568548, 0.024065, -0.089337, -0.195673, 0.265073, -0.408704, 0.964112, -0.254511, -0.265912, -0.263383, -0.188382, -0.10868, -0.07281, 0.102006, -0.371694, 0.248047, -0.370653, 0.115092, 0.100751, 0.108381, 0.121353, 0.067862, 0.106224, 0.115864, 0.10691, 0.378169, 0.118094, 0.140371, 0.140879, 0.108096, 0.088754, 0.083878, 0.101995]"
Cc1cc2ncn(C(=O)N3CCCCC3)c2cc1C,"[-0.360751, 0.089853, -0.223771, 0.135761, -0.419331, 0.158611, -0.183071, 0.587415, -0.532585, -0.245352, -0.008244, -0.14517, -0.120858, -0.144495, -0.019848, 0.110843, -0.240424, 0.104989, -0.365891, 0.113518, 0.117475, 0.11377, 0.126071, 0.114296, 0.076278, 0.067304, 0.087219, 0.075651, 0.069502, 0.068384, 0.08016, 0.085707, 0.079402, 0.066659, 0.127397, 0.11622, 0.120992, 0.116318]"
CCOC1CC(N(C)c2ccc(C(F)(F)F)nn2)C1(C)C,"[-0.361873, 0.106142, -0.291865, 0.148686, -0.267636, 0.068368, -0.097047, -0.215966, 0.295753, -0.190244, -0.0587, -0.073032, 0.752237, -0.260026, -0.25913, -0.248222, -0.148751, -0.25158, 0.131671, -0.37704, -0.392986, 0.114534, 0.112283, 0.109196, 0.043993, 0.043498, 0.044505, 0.115738, 0.096722, 0.053961, 0.10403, 0.104053, 0.119119, 0.127951, 0.131, 0.109345, 0.117876, 0.113042, 0.108373, 0.108005, 0.114017]"
CC(=O)NC(Nc1ncc(C)s1)(C(F)(F)F)C(F)(F)F,"[-0.480699, 0.645541, -0.523874, -0.488219, 0.0547, -0.427261, 0.305218, -0.408335, -0.045124, 0.054153, -0.353904, -0.020424, 0.698941, -0.220507, -0.227296, -0.221802, 0.691225, -0.224941, -0.208426, -0.216034, 0.158413, 0.155858, 0.155646, 0.319792, 0.320397, 0.121687, 0.13606, 0.125337, 0.123877]"
O=C1NCCC(=O)c2c1n(Cc1ccc(-c3cc(N)ccc3)cc1)cc2,"[-0.578682, 0.499473, -0.412969, 0.044052, -0.284292, 0.465107, -0.491111, -0.134522, -0.032767, 0.064361, -0.078158, 0.062792, -0.139326, -0.137745, 0.071239, 0.081798, -0.285345, 0.313758, -0.67939, -0.246754, -0.070004, -0.206957, -0.135628, -0.133144, -0.061252, -0.200547, 0.307178, 0.088086, 0.065763, 0.11378, 0.121461, 0.103315, 0.098079, 0.112583, 0.110676, 0.121993, 0.323081, 0.331112, 0.118009, 0.10354, 0.103491, 0.111009, 0.112532, 0.121319, 0.139006]"
C1COC2(C1)CC1(CCCO1)CC1(CCCO1)C2,"[-0.153141, 0.080998, -0.344366, 0.323936, -0.219767, -0.311049, 0.318938, -0.21047, -0.150416, 0.074713, -0.34196, -0.309733, 0.324076, -0.215246, -0.149724, 0.070011, -0.342437, -0.311965, 0.075218, 0.082834, 0.039843, 0.048122, 0.087423, 0.085034, 0.103974, 0.099041, 0.083397, 0.087429, 0.073523, 0.081409, 0.040967, 0.050916, 0.096383, 0.105837, 0.086386, 0.085523, 0.073446, 0.082401, 0.041803, 0.051872, 0.100916, 0.103904]"
NCCNC1(c2cc3ccccc3s2)CCCCC1,"[-0.719588, 0.056486, -0.027611, -0.497063, 0.236764, 0.014843, -0.208629, 0.061038, -0.14346, -0.118735, -0.107524, -0.145602, 0.007622, -0.031056, -0.189937, -0.117733, -0.120507, -0.11007, -0.20702, 0.294625, 0.286078, 0.061369, 0.058735, 0.056257, 0.041799, 0.24768, 0.135277, 0.118394, 0.109871, 0.111215, 0.124532, 0.080041, 0.08854, 0.060598, 0.068536, 0.051467, 0.066278, 0.069616, 0.068359, 0.075719, 0.092797]"
CN1CCN(NCCn2cnc3c(N)ncnc23)CC1,"[-0.230092, -0.187349, -0.03943, -0.064585, -0.118856, -0.362233, -0.037792, -0.038716, -0.052665, 0.119232, -0.415703, -0.056698, 0.438059, -0.634297, -0.516534, 0.26966, -0.481846, 0.25827, -0.075769, -0.052761, 0.073073, 0.095811, 0.100136, 0.070604, 0.052132, 0.070564, 0.061463, 0.232095, 0.079149, 0.060753, 0.090772, 0.097232, 0.12478, 0.353261, 0.346607, 0.076591, 0.067589, 0.089017, 0.058132, 0.080344]"
CCC(C)(C)OC(c1ccccc1Cl)C(C)N,"[-0.307832, -0.173375, 0.377143, -0.410807, -0.434118, -0.342757, 0.112718, -0.006682, -0.126431, -0.104953, -0.084307, -0.16673, 0.119027, -0.114238, 0.201476, -0.389744, -0.698255, 0.101702, 0.098715, 0.101599, 0.075217, 0.07757, 0.112938, 0.12262, 0.110738, 0.121503, 0.124414, 0.114515, 0.047792, 0.109812, 0.104712, 0.109579, 0.121204, 0.022977, 0.105129, 0.114244, 0.106406, 0.283816, 0.262661]"
O=c1c2ncn(C3CC(O)C(CO)O3)c2[nH]c2nccn12,"[-0.495829, 0.484556, -0.103262, -0.367782, 0.123562, -0.143273, 0.30944, -0.28521, 0.226405, -0.571907, 0.098614, 0.054479, -0.549474, -0.32817, 0.252843, -0.374653, 0.429024, -0.499604, -0.012614, -0.120192, -0.14514, 0.125898, 0.053301, 0.115487, 0.13429, 0.048317, 0.382482, 0.054315, 0.05534, 0.067715, 0.381348, 0.339561, 0.123242, 0.13689]"
CCOc1ccc(OCC)c(SC(C)(C)C(=O)O)c1,"[-0.36492, 0.118349, -0.255992, 0.236967, -0.177473, -0.196046, 0.206868, -0.252987, 0.116266, -0.374341, -0.007788, -0.149102, 0.102699, -0.378953, -0.371275, 0.640384, -0.543737, -0.535184, -0.256825, 0.114697, 0.113601, 0.115158, 0.059276, 0.058625, 0.133091, 0.122269, 0.051421, 0.071058, 0.120262, 0.119054, 0.107403, 0.118975, 0.125466, 0.120867, 0.116298, 0.114752, 0.123366, 0.421978, 0.115473]"
CNC(=O)c1nccc(OC(C)(C)C)c1OC1CC1,"[-0.170876, -0.360887, 0.524474, -0.580528, 0.035813, -0.371785, 0.109292, -0.277968, 0.237997, -0.267762, 0.437377, -0.425722, -0.436398, -0.432569, 0.069264, -0.252558, 0.162551, -0.259495, -0.27661, 0.099639, 0.095058, 0.113726, 0.312401, 0.089687, 0.132329, 0.127567, 0.122363, 0.125083, 0.133499, 0.12008, 0.133237, 0.128944, 0.132274, 0.11968, 0.067598, 0.114931, 0.128, 0.120296, 0.120001]"
O=C1O[C@H]2[C@]3(C)C(=O)C(/C=C/CCC)=C[C@@]3(O)[C@@H](C)CC[C@H]2C1=C,"[-0.530257, 0.565324, -0.289599, 0.14939, -0.036272, -0.36616, 0.405221, -0.429471, -0.004816, -0.162495, -0.051536, -0.135257, -0.070348, -0.328659, -0.19998, 0.261228, -0.551666, -0.003365, -0.355366, -0.148925, -0.139567, -0.060175, -0.028388, -0.277149, 0.05691, 0.127019, 0.119494, 0.117312, 0.107949, 0.094288, 0.084235, 0.083341, 0.063948, 0.063441, 0.098701, 0.097702, 0.099871, 0.13287, 0.377828, 0.055894, 0.107023, 0.10742, 0.109277, 0.068677, 0.077129, 0.080676, 0.073794, 0.087627, 0.149393, 0.146466]"
C=C(Br)C[N+]12CN3CN(CN(C3)C1)C2,"[-0.31549, 0.129041, -0.112907, -0.119646, 0.068938, 0.013466, -0.254069, 0.043354, -0.252522, 0.036835, -0.24765, 0.037478, 0.013035, 0.01789, 0.175793, 0.173866, 0.133556, 0.145399, 0.126495, 0.122194, 0.100245, 0.101876, 0.105889, 0.105558, 0.102037, 0.105842, 0.114452, 0.102955, 0.117654, 0.108437]"
Cc1coc(-c2c(Br)nc(C(=O)O)n2C)n1,"[-0.375105, 0.222003, -0.078072, -0.168836, 0.333887, -0.039465, 0.155977, -0.047201, -0.415473, 0.087953, 0.595023, -0.515385, -0.503369, 0.091589, -0.234738, -0.448469, 0.138176, 0.129254, 0.129247, 0.140038, 0.411681, 0.126671, 0.128188, 0.136425]"
CCCc1nnsc1-c1nc(CCN)cs1,"[-0.328979, -0.060541, -0.181616, 0.156134, -0.149972, -0.18059, 0.165599, -0.105686, 0.15986, -0.390979, 0.244183, -0.202412, 0.08819, -0.679288, -0.267416, 0.083777, 0.097152, 0.104665, 0.101003, 0.071583, 0.070832, 0.104536, 0.087379, 0.104334, 0.098936, 0.059006, 0.029506, 0.282198, 0.279704, 0.158903]"
Clc1cc(C)c(N2C(=S)N(C)OCC2=O)cc1,"[-0.136896, 0.169684, -0.216502, 0.121002, -0.366216, 0.109678, -0.209449, 0.274006, -0.408769, 0.029388, -0.24894, -0.178033, -0.115125, 0.521367, -0.478214, -0.121932, -0.156578, 0.136107, 0.12653, 0.12364, 0.130804, 0.116137, 0.120934, 0.134579, 0.144252, 0.115902, 0.131281, 0.131362]"
S1/C(=C\c2ccc(OC)cc2)C(=O)N=C1Nc1sccn1,"[-0.058719, -0.100938, -0.079093, 0.065711, -0.105364, -0.235485, 0.265667, -0.212841, -0.133949, -0.206556, -0.111421, 0.556779, -0.494063, -0.535533, 0.379534, -0.323874, 0.295658, 0.055213, -0.232944, 0.054076, -0.403816, 0.130556, 0.117748, 0.120284, 0.098204, 0.111808, 0.098122, 0.130283, 0.10854, 0.355514, 0.170566, 0.120334]"
COc1ccc(Cn2cccc2C2=NCCO2)cc1,"[-0.132404, -0.215836, 0.263005, -0.217898, -0.116108, 0.03705, -0.06885, 0.041254, -0.069007, -0.211054, -0.187943, -0.020454, 0.370004, -0.504631, -0.00612, 0.048906, -0.2809, -0.10809, -0.241313, 0.096612, 0.096593, 0.110447, 0.131694, 0.109619, 0.090309, 0.086217, 0.112134, 0.131157, 0.132851, 0.075703, 0.07633, 0.06737, 0.070926, 0.111158, 0.12127]"
O=S(=O)(NC(CC(F)(F)F)c1ccc(F)cc1)c1cccnc1,"[-0.555237, 1.171262, -0.570517, -0.576862, 0.177739, -0.412812, 0.793514, -0.254236, -0.246637, -0.262341, 0.010599, -0.1026, -0.22001, 0.306131, -0.165394, -0.22482, -0.094585, -0.159564, -0.030845, -0.131207, 0.114491, -0.319246, 0.107384, 0.314885, 0.057649, 0.142563, 0.147206, 0.119282, 0.141913, 0.14345, 0.116981, 0.130368, 0.132507, 0.09483, 0.104157]"
S(C(F)F)C[C@H]1O[C@H](N2C3=NCN=C(N)[C@@H]3N=C2)[C@H](O)[C@@H]1O,"[-0.169615, 0.403225, -0.206474, -0.204705, -0.194197, 0.1581, -0.323638, 0.23038, -0.235984, 0.313985, -0.468081, 0.174409, -0.536885, 0.430103, -0.669286, -0.023473, -0.409594, 0.201709, 0.106684, -0.529191, 0.122561, -0.544637, 0.072529, 0.12441, 0.125927, 0.066129, 0.069852, 0.070518, 0.071489, 0.339237, 0.335304, 0.119748, 0.11188, 0.078068, 0.360565, 0.04966, 0.379289]"
CC(C(C(=O)N1CCCCC1)N1CCCCC1)N1CCCCC1,"[-0.401815, 0.126095, -0.061353, 0.452874, -0.550621, -0.187791, -0.029235, -0.15498, -0.11782, -0.149286, -0.021881, -0.171305, -0.031365, -0.139954, -0.110368, -0.134427, -0.038122, -0.232382, -0.021686, -0.147966, -0.113918, -0.143612, -0.013877, 0.107414, 0.11156, 0.115446, 0.047901, 0.051681, 0.072204, 0.071407, 0.0755, 0.080673, 0.070707, 0.064783, 0.080296, 0.078869, 0.084959, 0.066461, 0.039654, 0.061025, 0.071077, 0.076217, 0.06081, 0.063601, 0.065866, 0.064866, 0.039494, 0.064522, 0.068802, 0.047067, 0.065523, 0.069145, 0.060782, 0.060535, 0.074658, 0.074942, 0.039403, 0.046944]"
[O-][n+]1cc2n(CCOc3ccc(Cc4ccccc4)cc3)cnc2cc1,"[-0.554822, 0.38564, -0.168168, 0.059705, -0.039048, -0.057786, 0.030718, -0.255108, 0.255377, -0.240704, -0.127902, 0.084632, -0.212948, 0.112136, -0.158067, -0.09286, -0.117628, -0.091952, -0.160348, -0.127285, -0.211411, 0.143565, -0.431909, 0.13603, -0.15552, -0.095543, 0.14261, 0.104433, 0.107952, 0.078208, 0.080925, 0.120389, 0.110586, 0.095725, 0.096231, 0.103861, 0.102465, 0.101676, 0.100517, 0.106025, 0.109373, 0.127938, 0.119246, 0.14645, 0.136599]"
NC[C@@H]1[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc23)[C@@H]1O,"[-0.659891, 0.045235, -0.129972, 0.164181, 0.042096, -0.539902, -0.33943, 0.256525, -0.150308, 0.142455, -0.413511, -0.057164, 0.437319, -0.625494, -0.518127, 0.266507, -0.463005, 0.271897, 0.159329, -0.558744, 0.291504, 0.289512, 0.043601, 0.07158, 0.084883, 0.058593, 0.056752, 0.054693, 0.375934, 0.072162, 0.118225, 0.346247, 0.343239, 0.076888, 0.044165, 0.342025]"
Brc1c(NC)c(Br)cc(C=O)c1,"[-0.095985, 0.018508, 0.16134, -0.32566, -0.163932, 0.022418, -0.083615, -0.125175, -0.010844, 0.311659, -0.42747, -0.142955, 0.263519, 0.082992, 0.10674, 0.104356, 0.128977, 0.048988, 0.126137]"
o1nc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nc1-c1ccc(OC)cc1,"[-0.091719, -0.26451, 0.297031, 0.07855, -0.306909, 0.094764, 0.065396, -0.536037, 0.113712, -0.584327, 0.118875, -0.55873, 0.143986, -0.552432, -0.4821, 0.368611, -0.049891, -0.065733, -0.235725, 0.279903, -0.202075, -0.13472, -0.213811, -0.06526, 0.084131, 0.060384, 0.066709, 0.063543, 0.396684, 0.04953, 0.369096, 0.054416, 0.384414, 0.057922, 0.382579, 0.116906, 0.126421, 0.11358, 0.100857, 0.10061, 0.138946, 0.116419]"
O=C(NN)C(C#N)(Cc1ccccc1)Cc1ccccc1,"[-0.531042, 0.477521, -0.251525, -0.503912, 0.014923, 0.273106, -0.431505, -0.207115, 0.106079, -0.145979, -0.088638, -0.103373, -0.081794, -0.14128, -0.203004, 0.098321, -0.137016, -0.09042, -0.107142, -0.09377, -0.147339, 0.286535, 0.282572, 0.28122, 0.112455, 0.10037, 0.102385, 0.099729, 0.101764, 0.102194, 0.103852, 0.108659, 0.110082, 0.100413, 0.098231, 0.099779, 0.101056, 0.103608]"
CC(C)C1CN(C(C)C)c2cc(C(O)CCN)ccc2O1,"[-0.361365, 0.069875, -0.365807, 0.152904, -0.106053, -0.209648, 0.215817, -0.393985, -0.389966, 0.077023, -0.244415, 0.034023, 0.221166, -0.571096, -0.232336, 0.085954, -0.700493, -0.145801, -0.210091, 0.167356, -0.275561, 0.10622, 0.107992, 0.103834, 0.057542, 0.104688, 0.103336, 0.109592, 0.04463, 0.087988, 0.076315, 0.043997, 0.117165, 0.112834, 0.110325, 0.114282, 0.118109, 0.110474, 0.104982, 0.03013, 0.372065, 0.088796, 0.079029, 0.030777, 0.054258, 0.278307, 0.283473, 0.104055, 0.127302]"
NCCN1C=C2Sc3ccccc3N=C2NC1=O,"[-0.723548, 0.054432, -0.046559, -0.119511, -0.006636, -0.13797, -0.015732, -0.026304, -0.139444, -0.108977, -0.109893, -0.171128, 0.197315, -0.511757, 0.408391, -0.425849, 0.633103, -0.59495, 0.274403, 0.288759, 0.052266, 0.059348, 0.09766, 0.106051, 0.142543, 0.12336, 0.114623, 0.113169, 0.121688, 0.351146]"
CNC1CCC(C)(CN2CCOCC2)OC1(C)C,"[-0.175147, -0.408078, 0.066155, -0.175607, -0.214975, 0.328753, -0.422668, -0.121701, -0.187581, -0.08022, 0.045973, -0.303239, 0.037961, -0.080866, -0.3542, 0.350324, -0.413992, -0.424414, 0.08811, 0.09514, 0.064993, 0.236843, 0.046193, 0.07775, 0.076199, 0.080286, 0.092428, 0.11663, 0.115525, 0.116241, 0.05474, 0.072413, 0.052225, 0.07682, 0.045234, 0.069598, 0.072395, 0.044831, 0.085588, 0.051489, 0.122033, 0.112386, 0.116462, 0.116904, 0.112602, 0.121466]"
CN1CCC(C(=O)Nc2ccccc2)=C1Nc1ccccc1,"[-0.215045, -0.147201, -0.0087, -0.134986, -0.324759, 0.526871, -0.577513, -0.421976, 0.248371, -0.216128, -0.083028, -0.136559, -0.084876, -0.19425, 0.323159, -0.394498, 0.233339, -0.189108, -0.080686, -0.128654, -0.080704, -0.195044, 0.090259, 0.108026, 0.10184, 0.067342, 0.072905, 0.076586, 0.075746, 0.288452, 0.117185, 0.099342, 0.101024, 0.103252, 0.125836, 0.302987, 0.115416, 0.105538, 0.103147, 0.102803, 0.12429]"
CCCc1cc(CN(C)C2CSCCSC2)[nH]n1,"[-0.326604, -0.062596, -0.181529, 0.211825, -0.351545, 0.168711, -0.092028, -0.18727, -0.228031, 0.132304, -0.191844, -0.172443, -0.131311, -0.129076, -0.139576, -0.18827, -0.157627, -0.363994, 0.098896, 0.096708, 0.094488, 0.061366, 0.065954, 0.087782, 0.090067, 0.147247, 0.069748, 0.093413, 0.080864, 0.101935, 0.104985, 0.039065, 0.103345, 0.10388, 0.090582, 0.118919, 0.09487, 0.117646, 0.125532, 0.097774, 0.30584]"
O=C1OC[C@H](C)/C=C\[C@@H](O)[C@@H](O)C/C=C\c2c1c(O)cc(OC)c2,"[-0.551304, 0.585686, -0.250118, 0.031193, 0.061202, -0.362656, -0.118164, -0.144986, 0.170026, -0.560583, 0.18297, -0.566183, -0.182393, -0.098019, -0.142969, 0.173081, -0.310335, 0.381893, -0.486033, -0.386538, 0.314128, -0.199116, -0.129686, -0.310727, 0.075596, 0.079965, 0.071456, 0.113022, 0.106188, 0.104971, 0.092108, 0.097771, 0.041715, 0.377975, 0.026543, 0.359164, 0.097969, 0.083026, 0.087126, 0.104963, 0.385023, 0.146279, 0.10128, 0.111385, 0.101466, 0.134644]"
Cc1nc2occc2c(CN2CCNCC2)c1F,"[-0.39087, 0.217353, -0.429019, 0.334329, -0.185618, 0.065317, -0.242132, -0.073689, -0.009598, -0.056319, -0.199095, -0.060788, -0.009442, -0.432465, -0.015742, -0.062373, 0.116261, -0.128477, 0.12908, 0.13738, 0.129484, 0.124036, 0.143188, 0.062048, 0.088966, 0.072474, 0.05378, 0.070436, 0.062865, 0.232181, 0.059377, 0.058842, 0.069943, 0.068287]"
COC(=O)C(O)C(O)(c1ccccc1)C(F)(F)F,"[-0.121984, -0.23624, 0.547697, -0.508951, 0.030999, -0.525334, 0.098367, -0.519937, 0.014439, -0.109851, -0.098597, -0.094937, -0.086483, -0.130051, 0.688071, -0.235866, -0.23909, -0.23142, 0.108926, 0.114262, 0.108155, 0.089249, 0.402268, 0.394826, 0.120626, 0.106316, 0.103892, 0.104891, 0.105756]"
COC(=O)C1N=c2ccccc2=C1NC(=O)C1CC1c1ccccc1,"[-0.130344, -0.212605, 0.593717, -0.529708, -0.066712, -0.472368, 0.257757, -0.184945, -0.051897, -0.129371, -0.088743, -0.098693, 0.200077, -0.401119, 0.573343, -0.505757, -0.188012, -0.236159, -0.048555, 0.091277, -0.151728, -0.095793, -0.10955, -0.096492, -0.153112, 0.107935, 0.108849, 0.117936, 0.147152, 0.122309, 0.107691, 0.107797, 0.115489, 0.302695, 0.12462, 0.124642, 0.12184, 0.099728, 0.110729, 0.103514, 0.100962, 0.102977, 0.108628]"
COc1cccc(C(=O)N=c2scc(C)n2CC(=O)NC2CC2)c1,"[-0.131218, -0.213323, 0.26556, -0.239872, -0.060727, -0.148319, -0.001288, 0.56277, -0.534137, -0.548496, 0.30571, 0.055005, -0.324983, 0.228247, -0.398113, -0.067085, -0.130379, 0.545124, -0.58626, -0.415553, 0.135448, -0.256278, -0.257965, -0.230688, 0.094246, 0.10937, 0.095968, 0.11943, 0.104837, 0.107596, 0.176783, 0.142719, 0.133476, 0.141226, 0.12245, 0.120599, 0.31506, 0.062039, 0.118598, 0.112483, 0.118096, 0.116583, 0.135258]"
CS(=O)(=O)c1ccc(Br)cc1OC(F)(F)F,"[-0.531178, 1.166744, -0.586781, -0.587203, -0.203185, -0.054043, -0.157287, 0.159157, -0.096419, -0.267006, 0.324841, -0.372469, 0.965799, -0.249349, -0.238079, -0.249196, 0.180591, 0.200095, 0.179945, 0.125202, 0.139423, 0.150398]"
CCC(CO)NC(C)C(=O)c1ccc(Cl)cc1Cl,"[-0.324836, -0.129122, 0.105239, 0.051183, -0.547332, -0.436447, 0.086551, -0.382418, 0.420835, -0.449416, -0.084705, -0.061858, -0.167961, 0.175766, -0.123196, -0.220075, 0.14452, -0.095005, 0.10016, 0.100071, 0.108093, 0.072556, 0.071694, 0.047538, 0.044436, 0.070869, 0.375796, 0.24791, 0.04674, 0.119544, 0.119854, 0.118242, 0.110242, 0.135561, 0.148969]"
O=C1N(c2[nH]nc(-c3ccccc3)c2)N(O)c2c(cccc2)N1,"[-0.55912, 0.61947, -0.190986, 0.250022, -0.168891, -0.302656, 0.156324, 0.047535, -0.135416, -0.100161, -0.106374, -0.095545, -0.126205, -0.384078, 0.097059, -0.475608, 0.02291, 0.18547, -0.192088, -0.072703, -0.109192, -0.132057, -0.430724, 0.319257, 0.109772, 0.10483, 0.102935, 0.105977, 0.105828, 0.155754, 0.370664, 0.128568, 0.111466, 0.109604, 0.126906, 0.351453]"
Cc1ccc(Br)c2c1C1(CC2)OCCO1,"[-0.378229, 0.153611, -0.160675, -0.13149, 0.04718, -0.138821, 0.047607, -0.124494, 0.443522, -0.248263, -0.146181, -0.344846, 0.040443, 0.039999, -0.344349, 0.122335, 0.122875, 0.119515, 0.115832, 0.119808, 0.103312, 0.103159, 0.089449, 0.0896, 0.066329, 0.063237, 0.063044, 0.06649]"
CC1(C)[C@@H]2CC[C@H](CN=C(N)CSS(=O)(=O)O)[C@H]1C2,"[-0.381793, 0.178269, -0.382304, -0.030614, -0.13647, -0.152901, 0.002222, -0.011448, -0.477694, 0.450426, -0.682055, -0.2331, -0.080036, 1.194011, -0.565819, -0.536201, -0.615651, -0.060198, -0.220079, 0.105602, 0.104283, 0.105361, 0.105309, 0.10691, 0.106377, 0.055053, 0.06399, 0.066151, 0.066929, 0.068019, 0.043682, 0.046817, 0.073031, 0.32611, 0.331767, 0.134977, 0.141214, 0.462738, 0.063287, 0.082462, 0.081365]"
CCS(=O)(=O)N1CCC(N(C)C(C)C)C1Cc1cnn(C)c1,"[-0.303574, -0.260949, 1.158519, -0.587727, -0.629079, -0.361028, 0.016449, -0.199492, 0.076352, -0.215418, -0.227592, 0.20516, -0.399325, -0.389502, 0.10526, -0.203603, 0.008819, -0.087975, -0.391009, 0.225631, -0.255572, -0.155923, 0.131258, 0.115457, 0.113376, 0.153033, 0.149449, 0.065964, 0.071608, 0.102002, 0.096517, 0.038192, 0.080134, 0.104899, 0.089159, 0.039238, 0.116434, 0.107421, 0.110672, 0.109326, 0.107725, 0.114136, 0.041163, 0.096381, 0.081997, 0.120064, 0.123658, 0.120409, 0.132786, 0.139118]"
C[C@@H]1CCCN1CCCOc1ccc(-n2ncccc2=O)cc1,"[-0.383211, 0.175878, -0.185454, -0.141162, -0.028566, -0.268819, -0.028517, -0.187119, 0.069515, -0.237399, 0.263416, -0.203126, -0.125031, 0.106439, 0.038069, -0.217905, 0.012038, -0.067095, -0.208307, 0.464549, -0.565723, -0.127567, -0.230508, 0.107324, 0.109249, 0.116125, 0.025881, 0.071262, 0.074143, 0.063699, 0.069035, 0.049145, 0.070466, 0.058059, 0.065803, 0.086779, 0.082727, 0.064633, 0.062237, 0.136149, 0.131929, 0.106063, 0.131272, 0.150106, 0.121599, 0.121921]"
Cn1c(=O)c2nc(N3CCNCC3)n(C)c2n(C)c1=O,"[-0.193106, -0.203727, 0.477741, -0.532456, -0.102779, -0.443423, 0.347853, -0.236945, -0.043315, -0.007699, -0.437335, -0.009392, -0.032798, -0.066216, -0.21066, 0.179356, -0.120829, -0.209329, 0.562656, -0.575735, 0.112313, 0.125089, 0.110649, 0.080268, 0.069833, 0.041227, 0.075333, 0.256018, 0.07748, 0.041795, 0.066598, 0.087234, 0.11869, 0.121681, 0.110878, 0.115282, 0.136037, 0.111733]"
CC(C)(C)OC(=O)N1CCCC(C(O)c2nccs2)C1,"[-0.432243, 0.451506, -0.42175, -0.434841, -0.3607, 0.671843, -0.598011, -0.237574, -0.017676, -0.145694, -0.158556, -0.047534, 0.180672, -0.543392, 0.115848, -0.362211, 0.031785, -0.229487, 0.065643, -0.042688, 0.122725, 0.126744, 0.121094, 0.119737, 0.119715, 0.12078, 0.127195, 0.119763, 0.121591, 0.059717, 0.081655, 0.082427, 0.080351, 0.078207, 0.079202, 0.07536, 0.062371, 0.382124, 0.114638, 0.163662, 0.090336, 0.065665]"
Cc1cc(F)cc2c(N(C)CCNS(C)(=O)=O)c(C#N)cnc12,"[-0.367923, 0.138235, -0.26963, 0.311194, -0.15842, -0.274651, -0.020545, 0.163263, -0.102221, -0.216691, -0.060675, 0.015252, -0.544143, 1.271562, -0.536017, -0.606868, -0.621364, -0.117176, 0.284193, -0.457, 0.092001, -0.352208, 0.134727, 0.125091, 0.124401, 0.121434, 0.148819, 0.136003, 0.103991, 0.109006, 0.123927, 0.091615, 0.076866, 0.084215, 0.0708, 0.313968, 0.18769, 0.185805, 0.192893, 0.09858]"
CCC(CC)O[C@@H]1C(F)=C(C(=O)O)C[C@@H](N)[C@H]1NC(C)=O,"[-0.322766, -0.137184, 0.196599, -0.150882, -0.322201, -0.331812, 0.057796, 0.239935, -0.132054, -0.201042, 0.678093, -0.557792, -0.547995, -0.182046, 0.158936, -0.696719, 0.037607, -0.451328, 0.634992, -0.483529, -0.590607, 0.100374, 0.102183, 0.0984, 0.080439, 0.08069, 0.037056, 0.087519, 0.079199, 0.102576, 0.103844, 0.095895, 0.069347, 0.418859, 0.096341, 0.109677, 0.063935, 0.277465, 0.289548, 0.081107, 0.285177, 0.142851, 0.151574, 0.14994]"
S(=O)(=O)(N)c1ccc(N2N=C(C(=O)C)SC2=C(C#N)C#N)cc1,"[1.228159, -0.579766, -0.581296, -0.823901, -0.097292, -0.052839, -0.130069, 0.146153, 0.08714, -0.186364, 0.014663, 0.515535, -0.437767, -0.463425, 0.119196, 0.104997, -0.139461, 0.277795, -0.42633, 0.283768, -0.42805, -0.135969, -0.053413, 0.363892, 0.36469, 0.135133, 0.141646, 0.159439, 0.158732, 0.156793, 0.143877, 0.134337]"
CSCC(=O)NCc1cccc(-c2csc(N=C(N)N)n2)n1,"[-0.35377, -0.069465, -0.286128, 0.575802, -0.600521, -0.404843, -0.038701, 0.247296, -0.207561, -0.031018, -0.184153, 0.21355, 0.141245, -0.265118, 0.021753, 0.366894, -0.628736, 0.690053, -0.70258, -0.677916, -0.461725, -0.379579, 0.137749, 0.149262, 0.130659, 0.138218, 0.13715, 0.285399, 0.085452, 0.073156, 0.123263, 0.113758, 0.121366, 0.162548, 0.351984, 0.349394, 0.328388, 0.347473]"
COc1ccc(Br)cc1C(C)(N)C(=O)O,"[-0.131822, -0.183616, 0.215364, -0.217193, -0.119985, 0.092893, -0.153118, -0.168193, -0.064726, 0.204191, -0.392168, -0.694123, 0.623867, -0.549327, -0.536279, 0.100818, 0.115608, 0.100051, 0.12696, 0.125174, 0.11839, 0.127341, 0.121939, 0.124577, 0.29448, 0.299096, 0.419804]"
CC(=O)c1ncc(C(F)(F)F)cc1Br,"[-0.462319, 0.502208, -0.453586, 0.08313, -0.280598, 0.094661, -0.136807, 0.760298, -0.238241, -0.248242, -0.246956, -0.075619, 0.068465, -0.063215, 0.156534, 0.142235, 0.1501, 0.10714, 0.140812]"
s1c(NC(=O)C(=C)C)nnc1-c1c(C)cccc1,"[0.012677, 0.298431, -0.401577, 0.540478, -0.495483, 0.075179, -0.358467, -0.360493, -0.30988, -0.212472, 0.129119, -0.026632, 0.143636, -0.379343, -0.163467, -0.082916, -0.108588, -0.118242, 0.33024, 0.15253, 0.147662, 0.127142, 0.129769, 0.12817, 0.122974, 0.124404, 0.120686, 0.110923, 0.106158, 0.108998, 0.108385]"
Brc1ccc(CCC2(Cn3cncc3)OCCO2)cc1,"[-0.148908, 0.10614, -0.139941, -0.136495, 0.108299, -0.163481, -0.246402, 0.429617, -0.165714, 0.02745, 0.085534, -0.421095, -0.054004, -0.136192, -0.330004, 0.044513, 0.047616, -0.343346, -0.134617, -0.138523, 0.12298, 0.116777, 0.090987, 0.082329, 0.101023, 0.102828, 0.104751, 0.116573, 0.118773, 0.116202, 0.135477, 0.066189, 0.066762, 0.075117, 0.053122, 0.117347, 0.122319]"
CC(=Cc1ccccc1)S(=O)(=O)c1ccccc1,"[-0.349633, -0.040313, -0.114152, 0.110425, -0.143091, -0.093347, -0.104666, -0.089366, -0.145598, 1.029666, -0.597801, -0.579934, -0.102098, -0.0814, -0.09295, -0.063467, -0.090272, -0.081276, 0.134635, 0.124263, 0.129756, 0.1277, 0.10735, 0.1066, 0.104454, 0.10384, 0.115082, 0.121969, 0.115761, 0.10746, 0.114797, 0.115608]"
C1=CC2CC1C1CN(CCCN3CCOCC3)CC21,"[-0.146796, -0.147374, -0.003115, -0.194063, -0.003114, -0.043793, -0.058905, -0.226057, -0.026802, -0.179149, -0.025479, -0.205895, -0.076424, 0.047625, -0.29286, 0.043814, -0.068342, -0.063503, -0.042027, 0.108447, 0.108139, 0.06514, 0.075265, 0.080273, 0.065366, 0.051643, 0.074393, 0.058595, 0.044432, 0.063795, 0.072725, 0.070528, 0.065153, 0.051931, 0.059144, 0.075275, 0.037734, 0.062097, 0.039429, 0.065888, 0.060553, 0.077259, 0.056332, 0.070399, 0.052322]"
COc1ccc([C@@H]2C[C@@H]3c4ccccc4[C@H]2C[C@@]32CCNC2)cc1,"[-0.13196, -0.223013, 0.251547, -0.21962, -0.134395, 0.041407, -0.019442, -0.182462, -0.061056, 0.03855, -0.147483, -0.110405, -0.109457, -0.145353, 0.042106, -0.035256, -0.202565, 0.110901, -0.203653, 0.018918, -0.449049, -0.046498, -0.108714, -0.241441, 0.093508, 0.093188, 0.108393, 0.122944, 0.102971, 0.05831, 0.076366, 0.079686, 0.069105, 0.1015, 0.096703, 0.099105, 0.105189, 0.068549, 0.074822, 0.077952, 0.07252, 0.07638, 0.06316, 0.049309, 0.233668, 0.073602, 0.061745, 0.092909, 0.11681]"
Clc1cccc2ncc(CN3CCNCC3)n12,"[-0.079, 0.227293, -0.23605, -0.054764, -0.198741, 0.299666, -0.460901, -0.050911, 0.070139, -0.090659, -0.19682, -0.059174, -0.012607, -0.446819, 0.011143, -0.047852, -0.068977, 0.14305, 0.117326, 0.141076, 0.125738, 0.074314, 0.073721, 0.074163, 0.051008, 0.054275, 0.073642, 0.241415, 0.050325, 0.057642, 0.049815, 0.067527]"
CCC(C)(C)N=CNc1ccc(-c2c[nH]cn2)cc1,"[-0.318293, -0.150192, 0.336641, -0.409505, -0.400704, -0.439808, 0.234341, -0.357742, 0.237586, -0.196194, -0.12737, 0.025123, 0.11075, -0.128076, -0.248168, 0.137703, -0.444949, -0.107282, -0.214446, 0.098542, 0.099261, 0.100448, 0.06782, 0.073632, 0.114522, 0.107188, 0.112283, 0.111003, 0.104966, 0.113531, 0.057111, 0.300034, 0.105567, 0.108747, 0.127558, 0.329332, 0.107613, 0.104606, 0.11682]"
COc1ccc(-c2cc(=O)on2-c2ccccc2)cc1,"[-0.134402, -0.206665, 0.277163, -0.205992, -0.090317, -0.00051, 0.172972, -0.404814, 0.578365, -0.536936, -0.223461, -0.001006, 0.148259, -0.180533, -0.070919, -0.114319, -0.077152, -0.168992, -0.081827, -0.238253, 0.100027, 0.114542, 0.099355, 0.1371, 0.11451, 0.190648, 0.108906, 0.106026, 0.105096, 0.111164, 0.126414, 0.118314, 0.127234]"
O=[N+]([O-])c1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1,"[-0.400535, 0.581574, -0.39942, 0.047029, -0.102643, -0.114373, 0.059223, 0.219214, -0.51054, -0.025542, -0.059233, -0.06193, -0.193507, -0.069296, 0.081569, -0.139594, -0.094172, -0.112083, -0.096071, -0.154817, -0.055477, -0.046822, -0.1152, -0.101766, 0.136403, 0.132782, 0.093823, 0.094778, 0.092996, 0.059921, 0.084173, 0.059352, 0.097927, 0.100984, 0.103358, 0.10373, 0.103451, 0.088882, 0.062523, 0.09163, 0.097949, 0.123704, 0.136047]"
CC(OC(=O)c1ccc(=O)n(C)c1)c1ccc(Cl)s1,"[-0.403913, 0.23334, -0.307447, 0.581046, -0.546408, -0.181039, -0.010416, -0.270162, 0.489134, -0.55859, -0.004912, -0.237762, 0.054516, -0.032992, -0.152655, -0.185406, 0.045337, -0.06852, 0.056374, 0.130506, 0.126583, 0.125899, 0.072006, 0.11544, 0.146801, 0.122131, 0.13454, 0.121977, 0.125017, 0.134428, 0.145146]"
O=C(O)C#CC1NCCc2c(O)c(Cl)cc(Cl)c21,"[-0.51633, 0.733446, -0.54266, -0.297191, 0.020106, 0.154751, -0.434137, 0.015973, -0.172043, 0.003563, 0.20144, -0.459899, 0.030374, -0.093327, -0.210742, 0.093522, -0.104612, -0.047168, 0.414261, 0.073811, 0.265637, 0.081823, 0.047469, 0.09962, 0.101676, 0.391586, 0.14905]"
Cn1[nH]c(-c2ccncc2)c(C(=O)c2cc3c(s2)CCC3)c1=O,"[-0.236656, -0.053451, -0.286667, 0.205361, 0.074312, -0.153085, 0.098228, -0.338779, 0.09535, -0.17043, -0.304208, 0.461235, -0.46606, -0.129926, -0.147369, 0.042461, 0.006573, 0.049954, -0.149169, -0.106645, -0.151528, 0.456611, -0.527549, 0.127797, 0.107132, 0.115087, 0.299018, 0.1316, 0.094499, 0.089724, 0.121915, 0.142179, 0.092374, 0.091256, 0.07482, 0.074363, 0.084573, 0.085099]"
Cc1ccc(S(=O)(=O)NN=C2C[C@H]3C[C@H]4CC[C@@H]2[C@H]4C3)cc1,"[-0.383312, 0.196782, -0.155408, -0.06066, -0.124618, 1.170953, -0.606566, -0.591151, -0.380297, -0.251233, 0.207314, -0.227301, 0.046552, -0.191448, 0.014513, -0.152115, -0.147082, -0.05693, -0.022312, -0.201191, -0.059762, -0.14742, 0.129354, 0.122278, 0.123562, 0.12009, 0.125187, 0.284845, 0.094363, 0.092158, 0.051248, 0.071686, 0.072522, 0.044013, 0.06455, 0.065871, 0.067469, 0.06729, 0.06681, 0.057086, 0.082905, 0.080849, 0.12169, 0.116866]"
CC1(CO)COCCN1Cc1coc(-c2cccc(Cl)c2)n1,"[-0.399325, 0.169825, 0.03752, -0.535655, -0.010904, -0.289418, 0.043809, -0.076495, -0.236479, -0.070131, 0.145138, -0.053159, -0.168545, 0.33967, 0.020301, -0.11774, -0.065347, -0.157966, 0.162331, -0.133216, -0.185152, -0.457148, 0.116897, 0.117874, 0.115151, 0.052185, 0.073771, 0.37279, 0.070018, 0.063919, 0.051418, 0.076657, 0.056683, 0.074965, 0.094323, 0.074115, 0.134289, 0.115513, 0.116245, 0.127987, 0.133285]"
COC(=O)C1=Nc2nnnn2C(c2cccs2)C1C(C)=O,"[-0.128985, -0.219129, 0.535457, -0.47951, 0.183933, -0.332979, 0.372946, -0.304775, -0.076485, -0.112634, 0.002166, 0.118954, -0.059192, -0.158863, -0.11723, -0.187796, 0.113932, -0.231407, 0.535323, -0.478025, -0.440641, 0.113315, 0.120945, 0.109603, 0.10095, 0.130093, 0.129079, 0.15656, 0.13238, 0.15417, 0.165688, 0.152155]"
CC(C)C(Oc1ccccc1C#N)C(=O)C(C#N)c1ccccn1,"[-0.36919, 0.079409, -0.363591, 0.046721, -0.233083, 0.252119, -0.234951, -0.034613, -0.133138, -0.08107, -0.062926, 0.301438, -0.451887, 0.428062, -0.377995, -0.189605, 0.319779, -0.43549, 0.233588, -0.174049, -0.023605, -0.145749, 0.100982, -0.36211, 0.121606, 0.097252, 0.107235, 0.066424, 0.105888, 0.120926, 0.120039, 0.078124, 0.128306, 0.115684, 0.117058, 0.123493, 0.139272, 0.131595, 0.121436, 0.123445, 0.093173]"
Br[C@H]1C2(OCCO2)[C@@H]2[C@@H](C(=O)[C@@H]3[C@@H](O)CCC[C@H]23)C1,"[-0.189082, -0.024318, 0.411026, -0.29949, 0.042136, 0.045065, -0.349807, -0.140515, -0.111596, 0.472594, -0.474279, -0.216896, 0.251546, -0.580161, -0.182558, -0.115673, -0.176665, 0.022739, -0.162346, 0.106673, 0.074901, 0.058341, 0.072735, 0.064551, 0.088847, 0.101606, 0.114979, 0.026982, 0.363322, 0.081221, 0.083498, 0.065459, 0.069852, 0.086824, 0.06183, 0.061415, 0.0907, 0.104547]"
S(=O)(=O)(C1CCN(C(=O)c2scc(C)c2)CC1)C,"[1.143899, -0.609918, -0.6116, -0.138276, -0.173187, -0.023567, -0.181429, 0.488963, -0.539778, -0.111116, 0.091153, -0.264199, 0.157884, -0.360223, -0.190437, -0.029836, -0.176941, -0.524104, 0.11761, 0.10527, 0.091559, 0.080061, 0.099156, 0.158925, 0.121091, 0.121139, 0.120089, 0.137522, 0.081339, 0.085291, 0.079694, 0.108714, 0.179887, 0.17296, 0.192403]"
COC(=O)CC(c1oc(C)cc(=O)c1O)c1ccnn1C,"[-0.124305, -0.258127, 0.626296, -0.525556, -0.314057, -0.046044, 0.120384, -0.167569, 0.369534, -0.426665, -0.3942, 0.384217, -0.524849, 0.055169, -0.443649, 0.080324, -0.297305, -0.015421, -0.350311, 0.181963, -0.257828, 0.104925, 0.102875, 0.111645, 0.125124, 0.141303, 0.101858, 0.145573, 0.146391, 0.146135, 0.170284, 0.391972, 0.143698, 0.118219, 0.136301, 0.123462, 0.118234]"
Brc1c([C@H]2N(CC#C)C=CC(=O)[C@H]2O)cccc1,"[-0.083046, 0.071366, 0.00972, 0.045494, -0.110436, -0.005111, -0.004038, -0.355678, 0.090743, -0.388411, 0.410214, -0.504828, 0.102192, -0.533211, -0.120772, -0.098216, -0.077664, -0.141268, 0.069374, 0.107976, 0.112957, 0.249872, 0.111618, 0.144968, 0.072286, 0.372002, 0.110278, 0.109137, 0.112606, 0.119874]"
O=C1N(CC2OCCC2)C(N)=NC1(c1ccccc1)C1CCCCC1,"[-0.490229, 0.461708, -0.240949, -0.079284, 0.187694, -0.332996, 0.073627, -0.153124, -0.192589, 0.526664, -0.669143, -0.595464, 0.095233, 0.060792, -0.122399, -0.105251, -0.110812, -0.098175, -0.141527, -0.004457, -0.167863, -0.11919, -0.124217, -0.123503, -0.147974, 0.101311, 0.087119, 0.037259, 0.043655, 0.054757, 0.079552, 0.08414, 0.084946, 0.09269, 0.354118, 0.336302, 0.104548, 0.102964, 0.100235, 0.101978, 0.108002, 0.059904, 0.07758, 0.073161, 0.064451, 0.064381, 0.059334, 0.067923, 0.064589, 0.065621, 0.0711, 0.071805]"
O=C(O)C1(C2NCCc3cccc(OC(F)F)c32)CCC1,"[-0.536039, 0.628687, -0.536438, -0.036736, 0.098205, -0.450482, 0.02009, -0.202903, 0.094036, -0.183656, -0.064364, -0.233277, 0.239691, -0.330838, 0.613777, -0.232972, -0.230976, -0.099411, -0.167427, -0.123818, -0.170658, 0.365024, 0.052995, 0.238484, 0.074499, 0.074922, 0.089338, 0.097272, 0.108823, 0.107974, 0.127195, 0.056285, 0.092916, 0.086674, 0.077198, 0.081041, 0.082251, 0.092617]"
Clc1cc2c(cc1)NC(=O)C1(C(=O)N)C2(CCCC)C1,"[-0.145179, 0.139064, -0.190465, -0.015896, 0.185686, -0.179814, -0.147796, -0.408226, 0.553291, -0.563731, -0.164876, 0.622656, -0.573759, -0.679791, 0.125639, -0.18535, -0.125041, -0.073274, -0.331074, -0.272451, 0.125611, 0.129621, 0.128914, 0.331536, 0.351195, 0.340886, 0.094192, 0.088501, 0.069612, 0.067081, 0.068656, 0.064582, 0.09808, 0.097783, 0.096886, 0.137553, 0.139699]"
COc1cc(C2(C)CCCNC2)cc(OC)c1OC,"[-0.128185, -0.193696, 0.183003, -0.329185, 0.103434, 0.136654, -0.379585, -0.164999, -0.153323, 0.017931, -0.441631, -0.020194, -0.315778, 0.175903, -0.192362, -0.125798, 0.011393, -0.219197, -0.130564, 0.107154, 0.096161, 0.099013, 0.104576, 0.109607, 0.107889, 0.110834, 0.07552, 0.072284, 0.072903, 0.075368, 0.042041, 0.060196, 0.240617, 0.060459, 0.045627, 0.1097, 0.09763, 0.095946, 0.106048, 0.08747, 0.102678, 0.086456]"
COC(=O)c1nc2n(c1Br)CCNC2,"[-0.118925, -0.267116, 0.573251, -0.519676, -0.05363, -0.426436, 0.28696, -0.059894, 0.079555, -0.042703, -0.043201, -0.011099, -0.427579, -0.06218, 0.101693, 0.107403, 0.101632, 0.089421, 0.090735, 0.091713, 0.056331, 0.269705, 0.078958, 0.105082]"
Cn1cc(I)c2c(N)ncnc12,"[-0.213784, 0.012368, -0.096622, -0.062258, -0.058083, -0.217596, 0.475175, -0.637783, -0.519351, 0.267099, -0.48158, 0.29111, 0.117054, 0.117247, 0.129163, 0.138224, 0.315246, 0.345805, 0.078566]"
Cc1nccn1CCc1nc2cc(NC(=O)CC(C)C)ccc2n1C,"[-0.416698, 0.334363, -0.479064, -0.051666, -0.148649, -0.050941, -0.002233, -0.237449, 0.314122, -0.494446, 0.155085, -0.245517, 0.208046, -0.462171, 0.591409, -0.594817, -0.305485, 0.14677, -0.365453, -0.366032, -0.176801, -0.168291, 0.065868, -0.045122, -0.213775, 0.130863, 0.135312, 0.149479, 0.113642, 0.128378, 0.086163, 0.093977, 0.114075, 0.115605, 0.142044, 0.319895, 0.097521, 0.12062, 0.048343, 0.10368, 0.103073, 0.103375, 0.10499, 0.106956, 0.102431, 0.112034, 0.117517, 0.129755, 0.116996, 0.112225]"
CC(C)C(C(N)c1ccccc1)N(C)C(C)C1CC1,"[-0.371566, 0.082048, -0.363009, 0.040438, 0.118002, -0.698866, 0.061384, -0.139068, -0.098074, -0.113943, -0.098656, -0.134507, -0.203768, -0.232482, 0.138552, -0.393761, -0.048058, -0.244093, -0.241128, 0.099485, 0.106259, 0.1036, 0.044553, 0.101226, 0.096175, 0.101828, 0.028383, 0.032376, 0.285612, 0.280982, 0.099612, 0.100294, 0.099074, 0.099388, 0.100397, 0.10835, 0.087106, 0.080063, 0.042097, 0.109598, 0.109886, 0.115842, 0.079295, 0.106982, 0.108564, 0.105636, 0.10789]"
COC(=O)C(C)(N)CCCCN1CCCC1(C)C,"[-0.133147, -0.235885, 0.55362, -0.526796, 0.222965, -0.414986, -0.731512, -0.196525, -0.115039, -0.147029, -0.0174, -0.261354, -0.017691, -0.134564, -0.193261, 0.299783, -0.412395, -0.409625, 0.103277, 0.111306, 0.10552, 0.120841, 0.1193, 0.120317, 0.289798, 0.301039, 0.076482, 0.080604, 0.070815, 0.069517, 0.070487, 0.074539, 0.041478, 0.063553, 0.047022, 0.043465, 0.073038, 0.068855, 0.083689, 0.080241, 0.113742, 0.112388, 0.106862, 0.111868, 0.103814, 0.106984]"
CN1CCC2(CC1)C(=O)N(NC(N)=O)C(=O)C2c1ccccc1,"[-0.232656, -0.193109, -0.018036, -0.183132, 0.031704, -0.191002, -0.021591, 0.460633, -0.473619, -0.113509, -0.381174, 0.720623, -0.738099, -0.592797, 0.498791, -0.478459, -0.203164, 0.099591, -0.143359, -0.089483, -0.106284, -0.083936, -0.142094, 0.076734, 0.094792, 0.101915, 0.059095, 0.054871, 0.094033, 0.090407, 0.091378, 0.096538, 0.079135, 0.054523, 0.309043, 0.355748, 0.36668, 0.1193, 0.10995, 0.106232, 0.105945, 0.105577, 0.102263]"
O=C(NCC1OCC(NC(=O)c2cccs2)C1O)c1ccncc1,"[-0.553528, 0.522392, -0.405212, -0.049071, 0.122409, -0.306016, 0.01613, 0.064953, -0.448859, 0.55712, -0.565221, -0.121869, -0.126945, -0.113845, -0.185871, 0.109721, 0.154879, -0.555504, 0.011974, -0.160854, 0.100653, -0.344337, 0.102223, -0.172307, 0.290846, 0.1014, 0.078042, 0.069776, 0.060561, 0.077358, 0.074054, 0.314646, 0.134606, 0.13138, 0.158063, 0.052916, 0.36881, 0.13144, 0.088634, 0.087946, 0.126509]"
s1c2c(=O)cc(N3CCOCC3)oc2c(-c2ccccc2)c1,"[0.136211, -0.225212, 0.467943, -0.539743, -0.463408, 0.391918, -0.183724, -0.071801, 0.03396, -0.290135, 0.0314, -0.05927, -0.188868, 0.198923, -0.035851, 0.083438, -0.137032, -0.094848, -0.102709, -0.09479, -0.138891, -0.21499, 0.16546, 0.080505, 0.087069, 0.084702, 0.05699, 0.084466, 0.058408, 0.096678, 0.077995, 0.111149, 0.106479, 0.105706, 0.107271, 0.110874, 0.163726]"
COc1ncnc(N(C)C)c1NC(=O)C(C)c1ccc(C)o1,"[-0.124839, -0.202025, 0.373858, -0.506945, 0.287599, -0.46969, 0.291393, -0.03759, -0.217495, -0.221313, -0.074701, -0.407641, 0.539603, -0.545032, -0.116143, -0.335797, 0.196773, -0.245086, -0.282299, 0.27574, -0.408212, -0.221049, 0.103515, 0.100967, 0.106611, 0.078382, 0.104632, 0.107317, 0.101094, 0.110578, 0.095296, 0.099376, 0.300375, 0.101954, 0.114107, 0.117771, 0.111059, 0.150937, 0.149207, 0.137943, 0.129483, 0.130288]"
Cc1cc(C)n(C2CN(Cc3ccc(CN4CCCC4)s3)C2)n1,"[-0.380454, 0.247978, -0.395302, 0.181712, -0.384765, 0.072698, 0.083814, -0.079642, -0.200374, -0.056688, 0.017553, -0.189262, -0.173023, 0.013985, -0.057016, -0.211719, -0.033184, -0.143581, -0.146515, -0.025688, -0.005966, -0.105485, -0.400121, 0.121963, 0.121334, 0.124909, 0.151661, 0.126411, 0.136782, 0.128541, 0.062985, 0.086839, 0.081941, 0.081693, 0.068711, 0.124644, 0.121324, 0.081271, 0.06417, 0.05366, 0.071211, 0.06664, 0.071656, 0.067842, 0.072472, 0.066925, 0.053765, 0.08046, 0.081235]"
CC1CC1C(=O)Nc1nc2ccccc2nc1N1CCCC1,"[-0.340368, 0.049735, -0.251142, -0.203149, 0.586484, -0.522365, -0.436187, 0.297097, -0.369237, 0.155414, -0.161009, -0.095893, -0.094694, -0.167719, 0.155818, -0.370257, 0.221972, -0.226358, -0.019567, -0.137708, -0.142018, -0.01635, 0.10477, 0.105789, 0.105982, 0.083814, 0.121172, 0.118577, 0.114641, 0.290265, 0.124987, 0.108057, 0.107229, 0.119954, 0.079228, 0.058777, 0.076903, 0.077384, 0.075384, 0.072686, 0.080196, 0.061705]"
Nc1c(Cl)cc(C(N)CO)cc1C(F)(F)F,"[-0.64796, 0.267042, 0.037152, -0.109151, -0.169274, 0.036592, 0.14313, -0.713978, 0.041119, -0.553762, -0.125678, -0.258742, 0.78103, -0.26017, -0.260842, -0.243727, 0.34367, 0.333693, 0.122379, 0.062864, 0.283265, 0.291485, 0.048293, 0.049949, 0.381432, 0.120191]"
CC12CN3CC(C)(CN(C1)C31CCSCC1)C2=O,"[-0.369622, 0.03944, -0.077992, -0.279094, -0.076405, 0.035269, -0.369416, -0.077013, -0.281238, -0.075484, 0.286622, -0.202516, -0.11336, -0.188526, -0.116561, -0.201569, 0.38474, -0.458461, 0.113732, 0.113299, 0.112147, 0.085556, 0.082945, 0.084445, 0.086019, 0.114462, 0.113961, 0.111815, 0.086926, 0.082927, 0.083942, 0.08549, 0.092225, 0.098159, 0.08724, 0.112681, 0.112162, 0.08931, 0.097405, 0.094338]"
COc1c(Cl)c(OC)c2c(c1OC)CNCC2(C)C,"[-0.131683, -0.220114, 0.091018, -0.065589, -0.073919, 0.141226, -0.188719, -0.13865, -0.075862, -0.04007, 0.083793, -0.214702, -0.136413, 0.000408, -0.422397, -0.040019, 0.201514, -0.396382, -0.381057, 0.095351, 0.090429, 0.109178, 0.102322, 0.096864, 0.086444, 0.094159, 0.08913, 0.103661, 0.076349, 0.050337, 0.255738, 0.07483, 0.042047, 0.104644, 0.107427, 0.11146, 0.111259, 0.107103, 0.098884]"
Cc1nn(Cc2ccc(F)cc2)c2oc(=O)cc(C(F)(F)F)c12,"[-0.395997, 0.246413, -0.360823, 0.064217, -0.071769, 0.040645, -0.10171, -0.224369, 0.302341, -0.166411, -0.22718, -0.102214, 0.295709, -0.240259, 0.60923, -0.50159, -0.300766, -0.007627, 0.760205, -0.236067, -0.240666, -0.236311, -0.214836, 0.13369, 0.141523, 0.135092, 0.116558, 0.102816, 0.109869, 0.145047, 0.143217, 0.113432, 0.168591]"
Cc1cc(=O)n2nc(CN3c4ccccc4CCC3C)sc2n1,"[-0.402835, 0.378853, -0.409413, 0.515182, -0.534017, -0.005807, -0.240336, 0.166834, -0.088577, -0.213327, 0.127208, -0.188266, -0.095107, -0.124039, -0.144608, 0.021802, -0.147972, -0.187744, 0.162567, -0.384962, 0.037634, 0.268101, -0.467351, 0.136452, 0.133526, 0.136192, 0.158524, 0.109167, 0.12115, 0.108591, 0.105088, 0.103454, 0.107551, 0.090419, 0.082771, 0.090397, 0.07904, 0.052032, 0.115748, 0.119107, 0.10697]"
COc1ccc(OC)c(CC(Cl)(C#N)C#N)c1,"[-0.127864, -0.217294, 0.243665, -0.213148, -0.200741, 0.177377, -0.225389, -0.131206, 0.006885, -0.217863, 0.185149, -0.076214, 0.246662, -0.352232, 0.248034, -0.358674, -0.239373, 0.108509, 0.092831, 0.094048, 0.1232, 0.127556, 0.109538, 0.096097, 0.093818, 0.136406, 0.136921, 0.133302]"
S(=O)(=O)(OC[C@]12OC(C)(C)O[C@H]1[C@@H]1O[C@@H]1CO2)N,"[1.370238, -0.570332, -0.559443, -0.36852, -0.032935, 0.354831, -0.393736, 0.561857, -0.471272, -0.464139, -0.352673, 0.057068, 0.040608, -0.295901, 0.053475, 0.021499, -0.318714, -0.8041, 0.103753, 0.101959, 0.139488, 0.136682, 0.126943, 0.133861, 0.134307, 0.139511, 0.083423, 0.095481, 0.092119, 0.072599, 0.098993, 0.374143, 0.338927]"
S=C1N(C2C(=O)NC(=S)CC2)C(=O)c2c1cccc2,"[-0.30744, 0.216115, -0.182081, 0.012702, 0.528181, -0.483858, -0.364249, 0.359477, -0.471914, -0.204338, -0.165134, 0.502583, -0.45791, -0.080476, 0.0043, -0.082381, -0.068227, -0.076318, -0.067358, 0.116661, 0.332717, 0.129676, 0.130823, 0.093118, 0.110209, 0.117451, 0.11789, 0.114373, 0.125409]"
Cc1cc(C(C)CC(=O)O)c(Br)s1,"[-0.359753, 0.110184, -0.243477, 0.022993, 0.077227, -0.358501, -0.314717, 0.709978, -0.565768, -0.564, -0.061538, -0.057659, 0.008149, 0.126617, 0.134543, 0.126476, 0.134296, 0.056276, 0.116398, 0.113385, 0.107815, 0.123292, 0.136137, 0.421649]"
O=C(OC)C1CC(C)(C)N(OC(=O)C)C(C)(C)C1,"[-0.526241, 0.595585, -0.266987, -0.122406, -0.107484, -0.210361, 0.280859, -0.413747, -0.410079, -0.125357, -0.225008, 0.664661, -0.534823, -0.503005, 0.28073, -0.41186, -0.413508, -0.216787, 0.100091, 0.108384, 0.100957, 0.087737, 0.098977, 0.09748, 0.116249, 0.115133, 0.123047, 0.117938, 0.109445, 0.121993, 0.16138, 0.148295, 0.161726, 0.108992, 0.12249, 0.11673, 0.113999, 0.116696, 0.122669, 0.10132, 0.094089]"
CC#CCN(C)CC(c1cccs1)N1CCOCC1,"[-0.281778, -0.058213, -0.178017, 0.012239, -0.158536, -0.221889, -0.089681, 0.071249, -0.000679, -0.179119, -0.116228, -0.20149, 0.063913, -0.23791, -0.070374, 0.051054, -0.311078, 0.040369, -0.071442, 0.131318, 0.12993, 0.129184, 0.084965, 0.090965, 0.102028, 0.098218, 0.075515, 0.054472, 0.081395, 0.046272, 0.126108, 0.118568, 0.148746, 0.065135, 0.060993, 0.071897, 0.049861, 0.067096, 0.047998, 0.087047, 0.069899]"
COC(=O)C1NCC(C)c2c(Cl)cc(Cl)cc21,"[-0.122434, -0.259397, 0.568937, -0.509318, -0.012875, -0.435417, -0.011087, 0.034122, -0.370576, -0.023243, 0.130513, -0.101779, -0.235069, 0.180565, -0.125936, -0.221758, 0.066512, 0.106652, 0.112939, 0.106979, 0.069166, 0.267743, 0.043583, 0.081994, 0.063748, 0.114419, 0.109908, 0.099375, 0.146509, 0.125224]"
Clc1ccc(C(=O)ON=C(N)COC(=O)C(C)(C)C)cc1,"[-0.126717, 0.174077, -0.16107, -0.060684, -0.077982, 0.540869, -0.513832, -0.139649, -0.368917, 0.388769, -0.653323, -0.023993, -0.272224, 0.56229, -0.499858, 0.146096, -0.375245, -0.381162, -0.37983, -0.067509, -0.157632, 0.136128, 0.121292, 0.343751, 0.318156, 0.110085, 0.107741, 0.11879, 0.114611, 0.121829, 0.116187, 0.115082, 0.113956, 0.124367, 0.114434, 0.112266, 0.125289, 0.133562]"
CC(C)(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)ncnc12,"[-0.393737, 0.247949, -0.384506, -0.387124, -0.077462, -0.087369, 0.226393, 0.153081, -0.199169, -0.120086, -0.118993, 1.329995, -0.803332, -0.668944, -0.676674, -0.135101, -0.431176, -0.049102, 0.440556, -0.6271, -0.533063, 0.270715, -0.483396, 0.271992, 0.101796, 0.106374, 0.120496, 0.115408, 0.104168, 0.107874, 0.116061, 0.112457, 0.11261, 0.100072, 0.090276, 0.170078, 0.169521, 0.451665, 0.457882, 0.36026, 0.356478, 0.082177]"
O=C(CNC1CCC1)n1c(=O)sc2ccccc12,"[-0.456759, 0.547795, -0.138214, -0.445617, 0.173267, -0.212282, -0.124078, -0.193906, -0.235904, 0.458873, -0.452933, -0.031724, -0.018764, -0.122829, -0.099741, -0.086544, -0.166701, 0.153852, 0.119126, 0.113297, 0.252125, 0.041804, 0.071063, 0.085103, 0.067704, 0.066384, 0.082859, 0.076027, 0.124127, 0.112514, 0.108743, 0.131331]"
CS(=O)(=O)N1CC2(C1)CN(S(C)(=O)=O)C2,"[-0.537343, 1.199405, -0.595856, -0.5953, -0.323441, -0.062551, 0.109796, -0.061463, -0.060196, -0.32466, 1.199259, -0.536179, -0.593494, -0.594315, -0.064167, 0.195412, 0.180574, 0.179147, 0.088672, 0.094866, 0.096434, 0.085588, 0.095234, 0.088098, 0.193573, 0.179389, 0.179613, 0.087026, 0.096878]"
COC(CO)C(NC(C)(C)C)c1ccc(C)cc1,"[-0.13151, -0.251108, 0.097747, 0.05686, -0.556576, 0.055375, -0.506042, 0.385083, -0.398318, -0.415971, -0.404363, 0.048671, -0.14854, -0.164508, 0.152527, -0.372063, -0.168381, -0.11356, 0.084761, 0.075112, 0.10334, 0.048865, 0.05644, 0.069206, 0.366406, 0.060678, 0.239989, 0.114589, 0.106646, 0.118403, 0.10749, 0.103335, 0.109194, 0.107362, 0.110937, 0.105218, 0.0991, 0.10487, 0.113801, 0.11385, 0.113951, 0.103124, 0.098014]"
O=C(N1CC(c2nccnc2N)OCC1)COc1cnccc1,"[-0.510132, 0.492471, -0.201381, -0.089986, 0.143995, 0.025757, -0.283148, -0.027383, 0.066467, -0.40714, 0.381729, -0.658709, -0.301535, 0.047209, -0.064257, -0.0816, -0.204466, 0.214172, -0.063673, -0.316961, 0.058538, -0.121676, -0.158431, 0.079627, 0.105676, 0.068154, 0.092376, 0.095365, 0.331154, 0.340387, 0.079987, 0.053328, 0.086114, 0.083936, 0.10096, 0.103973, 0.097444, 0.082432, 0.117182, 0.142044]"
COC1(OC)CC=C(c2ccccc2)C(O)(O)C1,"[-0.12104, -0.318488, 0.457977, -0.313349, -0.122472, -0.25288, -0.084996, -0.083101, 0.072976, -0.143425, -0.095252, -0.105706, -0.098629, -0.146782, 0.563695, -0.618963, -0.612537, -0.365914, 0.103455, 0.076169, 0.079834, 0.103092, 0.076621, 0.084889, 0.115048, 0.100916, 0.101812, 0.112203, 0.103363, 0.102106, 0.104379, 0.108993, 0.388384, 0.377104, 0.116786, 0.133733]"
Clc1ccccc1Cn1ccc(-n2cnnn2)n1,"[-0.099175, 0.100302, -0.152821, -0.075573, -0.098932, -0.132315, 0.014325, -0.085358, 0.181614, -0.061602, -0.284231, 0.222149, 0.097852, 0.095553, -0.277586, -0.083779, -0.13371, -0.384596, 0.128148, 0.114963, 0.110721, 0.116337, 0.117623, 0.105186, 0.144407, 0.16392, 0.156579]"
NC(=O)COC(=O)C1(Cc2nc3ccccc3s2)CCCC1,"[-0.724607, 0.618994, -0.571477, -0.076564, -0.252032, 0.564723, -0.519484, 0.046259, -0.238514, 0.246679, -0.381139, 0.181039, -0.1561, -0.09957, -0.100169, -0.129094, -0.014318, -0.04255, -0.177685, -0.114277, -0.116255, -0.172055, 0.350027, 0.360698, 0.108709, 0.10931, 0.113025, 0.128018, 0.125912, 0.107895, 0.110443, 0.119733, 0.074323, 0.084126, 0.064963, 0.069409, 0.063916, 0.069329, 0.083876, 0.084484]"
CC1(C)COCCN1C(=O)N(CC(=O)O)C1CC1,"[-0.413898, 0.289472, -0.418024, -0.016742, -0.285235, 0.040335, -0.051794, -0.299781, 0.591455, -0.555409, -0.227899, -0.166784, 0.673331, -0.54219, -0.555688, 0.093382, -0.257125, -0.242458, 0.115808, 0.115447, 0.130771, 0.107937, 0.11962, 0.124039, 0.086038, 0.056354, 0.05387, 0.074643, 0.072531, 0.083665, 0.11858, 0.130778, 0.422425, 0.05764, 0.128242, 0.114769, 0.113906, 0.117988]"
S1(=O)(=O)c2c(cc(C)c(C(=O)N=C(N)N)c2)C2(OCCO2)CC1,"[1.100071, -0.599175, -0.595982, -0.126699, -0.010507, -0.177355, 0.166423, -0.378996, -0.07025, 0.585641, -0.553201, -0.687679, 0.708379, -0.699455, -0.707535, -0.097211, 0.404148, -0.328853, 0.037662, 0.036055, -0.333484, -0.235444, -0.28262, 0.116208, 0.12902, 0.122252, 0.122787, 0.35997, 0.347837, 0.351798, 0.34855, 0.124642, 0.062237, 0.083307, 0.066775, 0.074384, 0.116801, 0.125053, 0.139706, 0.154741]"
Cc1nnc(CNC(CN2CCc3ccccc3C2)C(C)(C)C)o1,"[-0.443599, 0.456512, -0.366776, -0.339632, 0.373859, -0.090607, -0.433692, 0.078807, -0.078716, -0.195628, -0.021408, -0.189102, 0.063761, -0.162906, -0.117637, -0.118419, -0.161793, 0.035596, -0.068904, 0.213769, -0.382713, -0.383345, -0.386712, -0.240346, 0.161821, 0.163405, 0.164309, 0.082912, 0.113206, 0.239956, 0.057928, 0.051226, 0.064843, 0.048788, 0.071064, 0.092352, 0.08868, 0.108764, 0.106906, 0.107344, 0.113074, 0.056825, 0.080135, 0.116534, 0.110113, 0.109585, 0.108044, 0.109291, 0.106484, 0.105837, 0.109072, 0.11114]"
COC(=O)c1cnc(OC(C)C)nc1C(F)(F)F,"[-0.124379, -0.255509, 0.572429, -0.503974, -0.198311, 0.184412, -0.434792, 0.586637, -0.265929, 0.29298, -0.404906, -0.398186, -0.426334, 0.122806, 0.741644, -0.235094, -0.234728, -0.240153, 0.106405, 0.106183, 0.112218, 0.109132, 0.047911, 0.11517, 0.126446, 0.129754, 0.124207, 0.122067, 0.121893]"
F[C@@]1(c2ccccc2)CN2CCC[C@H]2c2ccccc21,"[-0.225659, 0.263974, 0.007151, -0.14031, -0.094671, -0.11419, -0.094352, -0.133478, -0.136455, -0.224816, -0.024074, -0.133201, -0.171744, 0.082854, 0.028354, -0.149545, -0.096135, -0.110438, -0.117076, -0.055376, 0.112512, 0.10833, 0.108412, 0.108571, 0.106325, 0.106508, 0.067356, 0.063179, 0.052387, 0.076334, 0.078426, 0.087328, 0.080144, 0.042441, 0.114619, 0.107797, 0.111424, 0.107093]"
COc1ccc(Cl)cc1C1(CN)OCCCO1,"[-0.140287, -0.190766, 0.228283, -0.219304, -0.139471, 0.124702, -0.165758, -0.169546, -0.125706, 0.404811, -0.048015, -0.685593, -0.354728, 0.085189, -0.214132, 0.084359, -0.352003, 0.113595, 0.102785, 0.102716, 0.133151, 0.131327, 0.12733, 0.081518, 0.078366, 0.287622, 0.286799, 0.047978, 0.069379, 0.103655, 0.086199, 0.075061, 0.050485]"
CCS(=O)(=O)N1CC2CCCC(O)(c3nccn3C)C2C1,"[-0.304582, -0.259233, 1.151141, -0.589455, -0.595566, -0.320895, -0.04642, 0.002394, -0.148213, -0.117001, -0.203184, 0.270327, -0.557339, 0.160536, -0.435124, -0.049676, -0.159087, 0.048193, -0.22434, -0.102965, -0.030315, 0.116063, 0.116734, 0.123102, 0.136853, 0.140197, 0.089621, 0.05978, 0.071269, 0.073528, 0.070856, 0.051359, 0.077318, 0.08623, 0.109679, 0.36849, 0.117129, 0.131451, 0.110191, 0.116317, 0.130811, 0.071252, 0.070985, 0.071588]"
Cc1cc(N2CC=C(c3ccc(F)cc3)CC2)n2nccc2n1,"[-0.401587, 0.369893, -0.4296, 0.286647, -0.108641, -0.001765, -0.191316, 0.052153, 0.038234, -0.109003, -0.227343, 0.29423, -0.16776, -0.230696, -0.107173, -0.180953, -0.021675, 0.044659, -0.316793, 0.0214, -0.351078, 0.293108, -0.48868, 0.128735, 0.128159, 0.12987, 0.139161, 0.079679, 0.079015, 0.116375, 0.112199, 0.140824, 0.141605, 0.105566, 0.097389, 0.100082, 0.087955, 0.069905, 0.119429, 0.15779]"
O=C1O[C@H]2[C@@H](C1=C)C[C@H]1O[C@@]1(CC[C@@H](O)C)[C@@H](C)C2,"[-0.530626, 0.567573, -0.308179, 0.185829, -0.06008, -0.029536, -0.273452, -0.1851, 0.075742, -0.324056, 0.192816, -0.200979, -0.203541, 0.30183, -0.587395, -0.393637, 0.011796, -0.351842, -0.224579, 0.052365, 0.086152, 0.149199, 0.149272, 0.09202, 0.095388, 0.073155, 0.079576, 0.083767, 0.077513, 0.084966, 0.011591, 0.369538, 0.111235, 0.115116, 0.117513, 0.063759, 0.111179, 0.113778, 0.107111, 0.093174, 0.10005]"
CC(C)Cc1nc2sc(C#N)c(N)n2c(=O)c1C#N,"[-0.365192, 0.139911, -0.365918, -0.249361, 0.329935, -0.434519, 0.300713, 0.120119, -0.241576, 0.302064, -0.440959, 0.413259, -0.613962, -0.182112, 0.523033, -0.494841, -0.252364, 0.311848, -0.440202, 0.110338, 0.107859, 0.102208, 0.045838, 0.108618, 0.109543, 0.107236, 0.113147, 0.114937, 0.360034, 0.360364]"
O=C1N(CC2CCCCC2)C2N=[N+](C)CC2C(=O)N1C,"[-0.491705, 0.580141, -0.273071, -0.050756, 0.003563, -0.155524, -0.113262, -0.123126, -0.118904, -0.15882, 0.146915, -0.047157, 0.36112, -0.306078, -0.105901, -0.189147, 0.521245, -0.479246, -0.207302, -0.204685, 0.094444, 0.086585, 0.055963, 0.081109, 0.076482, 0.065919, 0.069627, 0.066209, 0.065408, 0.06377, 0.07058, 0.079646, 0.047388, 0.109199, 0.183602, 0.182757, 0.173289, 0.156581, 0.15573, 0.142369, 0.126614, 0.133512, 0.124922]"
S(=O)(=O)(N1C(CC(=O)OC)OCC1CO)c1ccc(C)cc1,"[1.127172, -0.550188, -0.563105, -0.416289, 0.330629, -0.385913, 0.630082, -0.51914, -0.262415, -0.121126, -0.3145, 0.024045, 0.073818, 0.071331, -0.570702, -0.133823, -0.038426, -0.155423, 0.186229, -0.387557, -0.150783, -0.068409, 0.055197, 0.15043, 0.135985, 0.102742, 0.109504, 0.087768, 0.064651, 0.092011, 0.071138, 0.06494, 0.04486, 0.359258, 0.122081, 0.121136, 0.124734, 0.130911, 0.122825, 0.119105, 0.115221]"
Cc1ccc(Cl)c(Oc2ncccc2C(=O)O)c1,"[-0.376419, 0.175712, -0.163033, -0.136376, 0.037317, -0.091139, 0.201995, -0.224046, 0.408591, -0.417205, 0.1477, -0.185646, -0.004754, -0.21352, 0.66388, -0.542904, -0.557434, -0.241245, 0.12133, 0.119496, 0.12231, 0.116912, 0.128532, 0.095049, 0.126422, 0.121485, 0.421512, 0.145476]"
S1(=O)(=O)N=C(C)N(N2CCOCC2)c2c1cncc2,"[1.188981, -0.563071, -0.562228, -0.572515, 0.468944, -0.435914, -0.094329, -0.077454, -0.108287, 0.043974, -0.288049, 0.042916, -0.113517, 0.222309, -0.245644, 0.124152, -0.344268, 0.124737, -0.240547, 0.155118, 0.151762, 0.151575, 0.1002, 0.074004, 0.084412, 0.055659, 0.056509, 0.084787, 0.102561, 0.073741, 0.105177, 0.100919, 0.133387]"
CC(C)(C)OC(=O)N1CC2(CNC(=O)C2c2ccccc2)C1,"[-0.418701, 0.458061, -0.438239, -0.435246, -0.353039, 0.678688, -0.592083, -0.261792, -0.070213, 0.098027, -0.020674, -0.420787, 0.547118, -0.586435, -0.189534, 0.096032, -0.143622, -0.083585, -0.098796, -0.088483, -0.134254, -0.079684, 0.115932, 0.119794, 0.119704, 0.126534, 0.123171, 0.112109, 0.125308, 0.127498, 0.121044, 0.086017, 0.089784, 0.076495, 0.066506, 0.32808, 0.110825, 0.106194, 0.103919, 0.102002, 0.104459, 0.107391, 0.08402, 0.080455]"
O=C1/C(=C\[C@H]2[N+](C)(C)CCC2)c2c(cccc2)CC1,"[-0.470408, 0.476026, -0.042664, -0.146189, 0.082077, 0.203022, -0.277492, -0.273228, -0.061153, -0.146571, -0.171247, 0.008093, 0.069457, -0.145281, -0.075197, -0.09965, -0.129279, -0.154321, -0.258111, 0.113943, 0.091048, 0.145318, 0.146822, 0.133178, 0.152547, 0.14294, 0.146632, 0.116489, 0.107606, 0.091662, 0.111272, 0.103787, 0.105388, 0.113356, 0.109531, 0.113258, 0.104737, 0.10228, 0.095049, 0.131563, 0.133707]"
CCN(CC)C(=O)CSc1cc(C(C)C)nc(C(C)C)n1,"[-0.356642, 0.019611, -0.163048, 0.028977, -0.354471, 0.499158, -0.579484, -0.266134, -0.03824, 0.252891, -0.309367, 0.291374, 0.056409, -0.351565, -0.353319, -0.424749, 0.396087, 0.03661, -0.35167, -0.351675, -0.442356, 0.112809, 0.104813, 0.106399, 0.066676, 0.066564, 0.078032, 0.065809, 0.102846, 0.112487, 0.11245, 0.131853, 0.145795, 0.142778, 0.059527, 0.105399, 0.108997, 0.10777, 0.106635, 0.104885, 0.108146, 0.06558, 0.110133, 0.110506, 0.103617, 0.106229, 0.107607, 0.107258]"
CCOC(=O)C12CCNC1CCN2C(=O)OC(C)(C)C,"[-0.363031, 0.127426, -0.275047, 0.528199, -0.531743, 0.067571, -0.219765, 0.021584, -0.458351, 0.135396, -0.196924, -0.005892, -0.277101, 0.678287, -0.58339, -0.354514, 0.45295, -0.421695, -0.436794, -0.437472, 0.115039, 0.115303, 0.115513, 0.068484, 0.064656, 0.102399, 0.095973, 0.052903, 0.075799, 0.247772, 0.060998, 0.094152, 0.094774, 0.061939, 0.075554, 0.120965, 0.121522, 0.120251, 0.123313, 0.124409, 0.12818, 0.124863, 0.129047, 0.116497]"
Cc1nc(Cl)c2c(n1)N(CC(N)=O)C(=O)CO2,"[-0.428528, 0.489923, -0.462302, 0.237024, -0.083932, 0.016465, 0.285343, -0.459862, -0.163816, -0.163364, 0.623601, -0.692995, -0.572368, 0.508961, -0.496215, -0.073933, -0.179986, 0.137948, 0.141274, 0.141352, 0.124646, 0.129947, 0.342591, 0.353901, 0.131814, 0.11251]"
CCC(C)(C)C(=O)NC1COc2c(cccc2OC)C1,"[-0.320253, -0.122003, 0.113257, -0.377198, -0.372965, 0.511988, -0.572976, -0.445097, 0.122603, 0.00112, -0.22867, 0.092006, 0.006463, -0.178357, -0.100001, -0.245651, 0.16231, -0.196534, -0.128942, -0.217263, 0.103331, 0.10434, 0.102347, 0.067088, 0.079688, 0.119755, 0.119212, 0.108928, 0.108203, 0.110696, 0.114122, 0.29858, 0.063168, 0.086886, 0.076415, 0.110746, 0.10311, 0.119402, 0.108602, 0.096207, 0.09506, 0.099653, 0.100623]"
Cn1c(=O)[nH]c2c3c(sc2c1=O)CC(C)(C)OC3,"[-0.19864, -0.183954, 0.631492, -0.593011, -0.407184, 0.209617, -0.107446, 0.040311, 0.076471, -0.267005, 0.501578, -0.527766, -0.256695, 0.386903, -0.42375, -0.439836, -0.321127, 0.055927, 0.115209, 0.126991, 0.115915, 0.333324, 0.121374, 0.116845, 0.123639, 0.123955, 0.121856, 0.127162, 0.132904, 0.116252, 0.063762, 0.084928]"
O=c1c2c(nc3n1CCC3)sc1c(Br)c(O)ccc21,"[-0.54805, 0.492641, -0.205625, 0.19039, -0.465421, 0.387262, -0.146389, -0.012887, -0.131856, -0.21827, 0.024501, -0.022322, -0.056146, -0.071768, 0.29116, -0.479508, -0.240663, -0.090631, 0.043034, 0.089444, 0.087172, 0.089522, 0.091668, 0.120856, 0.11895, 0.405374, 0.134791, 0.12277]"
CC(C)CC(=O)OC(c1ccccc1)c1cc(=O)c(C(=O)O)c(O)[nH]1,"[-0.364324, 0.149279, -0.370753, -0.322446, 0.638877, -0.535633, -0.299148, 0.096632, 0.025053, -0.123485, -0.083455, -0.093527, -0.087095, -0.134252, 0.208631, -0.341301, 0.474317, -0.534739, -0.43671, 0.68529, -0.599562, -0.50134, 0.526641, -0.489273, -0.353297, 0.10835, 0.106102, 0.104492, 0.047441, 0.109807, 0.111634, 0.104574, 0.119196, 0.126726, 0.086894, 0.110394, 0.106908, 0.104427, 0.106299, 0.111088, 0.143987, 0.425856, 0.402724, 0.328724]"
BrC1=CN2C(=NC(=S)CCC2)S1,"[-0.025529, -0.042281, -0.085893, -0.023396, 0.299777, -0.453369, 0.354336, -0.46053, -0.212174, -0.133767, -0.023292, 0.056425, 0.150055, 0.103586, 0.111391, 0.102178, 0.098595, 0.087025, 0.096863]"
CCC1(C(=O)N(CCC(=O)O)C(C)(C)C)CCNC1,"[-0.330005, -0.113465, 0.009954, 0.460173, -0.527549, -0.237532, -0.017658, -0.316075, 0.707157, -0.550159, -0.558487, 0.368888, -0.42067, -0.419273, -0.412539, -0.199545, 0.025451, -0.4435, -0.034152, 0.102026, 0.102279, 0.105661, 0.078396, 0.075682, 0.068604, 0.082379, 0.123596, 0.138159, 0.418469, 0.116164, 0.125215, 0.110171, 0.113033, 0.125661, 0.112295, 0.118935, 0.128181, 0.112837, 0.08339, 0.078212, 0.050263, 0.06592, 0.233429, 0.064531, 0.075503]"
Cc1cc(C)c(C(O)C2CCCNC2)c(C)c1Br,"[-0.371079, 0.117977, -0.226224, 0.121295, -0.378288, -0.096806, 0.203428, -0.556788, -0.078888, -0.149558, -0.150079, 0.017561, -0.461101, -0.019307, 0.087027, -0.36886, -0.027568, -0.128305, 0.118471, 0.118065, 0.127339, 0.118705, 0.124761, 0.1226, 0.11979, 0.056234, 0.361019, 0.065363, 0.070537, 0.081174, 0.071168, 0.072754, 0.060363, 0.05858, 0.245396, 0.068757, 0.052983, 0.127091, 0.103916, 0.120498]"
CN1CC2CN(Cc3ccccc3)S(=O)(=O)C2C1,"[-0.227211, -0.165868, -0.060231, -0.002816, -0.051556, -0.309031, -0.047924, 0.083243, -0.152811, -0.094226, -0.106933, -0.096131, -0.137755, 1.137502, -0.589165, -0.601054, -0.165364, -0.038479, 0.1032, 0.103796, 0.073771, 0.055719, 0.076218, 0.081837, 0.084852, 0.066522, 0.096692, 0.073712, 0.107806, 0.103955, 0.103274, 0.105148, 0.110603, 0.130687, 0.080568, 0.06745]"
Cc1cc(I)cc(CC(=O)O)c1,"[-0.377694, 0.196407, -0.198503, 0.083913, -0.101892, -0.19485, 0.132053, -0.350706, 0.699208, -0.545119, -0.543637, -0.239353, 0.125603, 0.125064, 0.122555, 0.126169, 0.13005, 0.144859, 0.146929, 0.398784, 0.120159]"
CCN(CC)C(=O)[C@H]1C(=O)N(CCO)[C@@]2(C)C[C@@H]1c1ccccc1O2,"[-0.355931, 0.025398, -0.154284, 0.021973, -0.361975, 0.488499, -0.555151, -0.255875, 0.51494, -0.548707, -0.254569, -0.051863, 0.093609, -0.541216, 0.434007, -0.442063, -0.287843, 0.02342, -0.059617, -0.122545, -0.134542, -0.084493, -0.207239, 0.234147, -0.311434, 0.104978, 0.114248, 0.118614, 0.069107, 0.078014, 0.081214, 0.074407, 0.118103, 0.114797, 0.105125, 0.107312, 0.084657, 0.091064, 0.071566, 0.047953, 0.349498, 0.137825, 0.134399, 0.13439, 0.12123, 0.120562, 0.07414, 0.102736, 0.103051, 0.106157, 0.128207]"
CC1(C)CN(c2ccc3nnc(C(F)(F)F)n3n2)C1(C)C,"[-0.378506, 0.158286, -0.377975, -0.081502, -0.20136, 0.322184, -0.179757, -0.097999, 0.204581, -0.290822, -0.214031, -0.035347, 0.750306, -0.227743, -0.246836, -0.248046, 0.160048, -0.350674, 0.267812, -0.404427, -0.412442, 0.111601, 0.116689, 0.112448, 0.112299, 0.115674, 0.110727, 0.091244, 0.087769, 0.132555, 0.154497, 0.125714, 0.121101, 0.117529, 0.11585, 0.13295, 0.125604]"
CCOC(=O)CC1(NC(=O)C2CC(N)CN2)CCCCC1,"[-0.376939, 0.123642, -0.30358, 0.63961, -0.542977, -0.376657, 0.312355, -0.464613, 0.519883, -0.557162, 0.04903, -0.24835, 0.213451, -0.749151, -0.042209, -0.443468, -0.218301, -0.107293, -0.124055, -0.113843, -0.20584, 0.115799, 0.120943, 0.117227, 0.06338, 0.068599, 0.130325, 0.132063, 0.26464, 0.081835, 0.08739, 0.086245, 0.041237, 0.292513, 0.290926, 0.050898, 0.081269, 0.250966, 0.095957, 0.08102, 0.057891, 0.068577, 0.062107, 0.062749, 0.074829, 0.05744, 0.08858, 0.091063]"
O=C1N(CC)c2c(cccc2)C12C(C#N)=C(N)Oc1n[nH]c(C(C)C)c12,"[-0.504678, 0.45746, -0.179646, 0.043119, -0.356986, 0.137317, -0.047571, -0.096763, -0.124118, -0.07609, -0.195613, 0.040562, -0.274147, 0.302151, -0.480696, 0.46163, -0.65698, -0.210605, 0.295736, -0.367047, -0.141865, 0.142943, 0.078517, -0.359242, -0.36598, -0.225273, 0.077223, 0.088886, 0.120544, 0.115024, 0.108092, 0.111526, 0.102702, 0.105131, 0.119996, 0.354248, 0.365113, 0.310044, 0.058527, 0.106866, 0.108502, 0.114657, 0.114475, 0.110457, 0.111853]"
CCOC(=O)CN1Cc2c(ccc(Cl)c2Cl)N=C1N,"[-0.377166, 0.127656, -0.293608, 0.602479, -0.519628, -0.175848, -0.20148, -0.031236, -0.07234, 0.223204, -0.165519, -0.139539, 0.068257, -0.125159, 0.046433, -0.097895, -0.574886, 0.545361, -0.683717, 0.123783, 0.117549, 0.116959, 0.072762, 0.065762, 0.11883, 0.126299, 0.086958, 0.082459, 0.122412, 0.128722, 0.330402, 0.351733]"
Cn1nc(Br)c2c(=O)n(CC(=O)C(C)(C)C)cnc12,"[-0.241096, 0.164506, -0.340344, 0.182045, -0.053856, -0.28341, 0.513372, -0.524845, -0.108728, -0.167897, 0.437867, -0.439351, 0.157848, -0.378456, -0.378737, -0.378707, 0.228126, -0.438768, 0.260434, 0.134596, 0.129098, 0.127907, 0.116516, 0.128031, 0.114227, 0.124628, 0.116364, 0.113658, 0.109673, 0.111446, 0.116203, 0.124314, 0.117346, 0.105992]"
Cn1nc(C(F)(F)F)c(C(=O)NCc2ccccc2)c1Cl,"[-0.254054, 0.191307, -0.283786, -0.048438, 0.769274, -0.244996, -0.252448, -0.2305, -0.210283, 0.557745, -0.525117, -0.423474, -0.013866, 0.064029, -0.158833, -0.089767, -0.104122, -0.094005, -0.143248, 0.110733, -0.03174, 0.129916, 0.12876, 0.150658, 0.28821, 0.084975, 0.099573, 0.107899, 0.103217, 0.103231, 0.107077, 0.112075]"
S=C(Nc1scc(-c2oc(CNC(=O)C)cc2)n1)N,"[-0.504081, 0.483681, -0.355014, 0.315176, 0.061861, -0.297068, 0.146876, 0.164539, -0.18556, 0.186831, -0.041294, -0.432924, 0.630306, -0.622625, -0.472112, -0.244749, -0.224268, -0.447132, -0.614343, 0.338011, 0.167849, 0.085374, 0.096819, 0.311271, 0.152441, 0.146522, 0.14364, 0.153014, 0.146619, 0.347807, 0.362533]"
Cc1nc2ccc(S(=O)(=O)NCC3=CCCN(C)C3)cc2s1,"[-0.400993, 0.301313, -0.409362, 0.195046, -0.139614, -0.085102, -0.104631, 1.152919, -0.575773, -0.566, -0.539801, 0.003302, 0.02449, -0.161668, -0.136287, -0.031125, -0.170249, -0.232647, -0.065756, -0.111795, -0.007273, -0.031524, 0.149122, 0.151458, 0.148859, 0.13554, 0.123193, 0.305311, 0.086732, 0.074612, 0.1001, 0.080799, 0.0822, 0.041375, 0.069571, 0.073649, 0.096857, 0.10265, 0.082475, 0.054724, 0.133303]"
COC(=O)c1c(Br)ccc(OC)c1OC(C)=O,"[-0.119771, -0.25217, 0.600151, -0.505353, -0.178223, 0.082626, -0.111845, -0.119038, -0.190768, 0.168025, -0.184656, -0.129771, 0.156959, -0.287779, 0.696694, -0.500971, -0.518196, 0.113474, 0.107001, 0.102548, 0.130255, 0.134014, 0.097631, 0.114438, 0.103059, 0.159818, 0.159653, 0.172198]"
CCC1CN(C(=O)NCCC(=O)OC)c2ccccc2S1,"[-0.325342, -0.102776, 0.006311, -0.05268, -0.265874, 0.622832, -0.592076, -0.455959, 0.061334, -0.322976, 0.633594, -0.536518, -0.272103, -0.124562, 0.127398, -0.171815, -0.105471, -0.096501, -0.131984, -0.004479, -0.116687, 0.106383, 0.103334, 0.105632, 0.085056, 0.07404, 0.080825, 0.101935, 0.090545, 0.286932, 0.080529, 0.077598, 0.134269, 0.130172, 0.101266, 0.099827, 0.108818, 0.124071, 0.106262, 0.110849, 0.117991]"
Cn1nc(C(=O)O)cc1CCOc1cccc2cccnc12,"[-0.24616, 0.19167, -0.318826, 0.008301, 0.637635, -0.556479, -0.558291, -0.301103, 0.126035, -0.213003, 0.074032, -0.231815, 0.195476, -0.22027, -0.073048, -0.182461, 0.048123, -0.083135, -0.150706, 0.099612, -0.332047, 0.090815, 0.124406, 0.121286, 0.132968, 0.427501, 0.158955, 0.117552, 0.109343, 0.070164, 0.066193, 0.128483, 0.110526, 0.110825, 0.115541, 0.11808, 0.083821]"
CCNc1nc(NCC)nc(N(C)n2cnnc2)n1,"[-0.359322, 0.089839, -0.38839, 0.586709, -0.657998, 0.582438, -0.389547, 0.090662, -0.358548, -0.589629, 0.493165, -0.068467, -0.245509, 0.062135, 0.066494, -0.27712, -0.267727, 0.052759, -0.596198, 0.108443, 0.110813, 0.120292, 0.070718, 0.057215, 0.3033, 0.30287, 0.056415, 0.063932, 0.110229, 0.111532, 0.118458, 0.12474, 0.108757, 0.122618, 0.143616, 0.140306]"
S=C1NC(=O)C(CC(C)C)(CCC=C)C(=O)N1,"[-0.479458, 0.446599, -0.416665, 0.555148, -0.478631, -0.100733, -0.18485, 0.122056, -0.360301, -0.364084, -0.149882, -0.133483, -0.0171, -0.356127, 0.55886, -0.482242, -0.418371, 0.341701, 0.089695, 0.098859, 0.051281, 0.100793, 0.105253, 0.104907, 0.106334, 0.094929, 0.104581, 0.09272, 0.093851, 0.091215, 0.081845, 0.090102, 0.129533, 0.138365, 0.343299]"
CC(c1ccccc1)c1ncc(-c2cccnc2)o1,"[-0.344185, -0.054479, 0.081069, -0.140888, -0.090923, -0.108699, -0.092975, -0.155466, 0.381194, -0.415298, -0.088758, 0.139769, -0.01217, -0.078153, -0.142424, 0.085832, -0.341102, 0.064236, -0.215906, 0.117375, 0.114553, 0.115647, 0.097071, 0.10428, 0.105133, 0.10351, 0.101667, 0.107371, 0.14024, 0.121649, 0.123423, 0.085973, 0.091436]"
Fc1c(F)c(F)c2c(c1F)C(=O)C(F)=C(NC(C)(C)C)C2=O,"[-0.083645, 0.10662, 0.092629, -0.087078, 0.20451, -0.099324, -0.147467, -0.117298, 0.193542, -0.097266, 0.337419, -0.439984, 0.028922, -0.104761, 0.04177, -0.348038, 0.401225, -0.418765, -0.417511, -0.422438, 0.406023, -0.41248, 0.285931, 0.122968, 0.130499, 0.120065, 0.118228, 0.122222, 0.120733, 0.11764, 0.118289, 0.126819]"
Nc1ccccc1Cn1ccnc1Cc1ccc2ccccc2n1,"[-0.63944, 0.269488, -0.230014, -0.07851, -0.15887, -0.130015, -0.053293, -0.04536, -0.036685, -0.131914, -0.046541, -0.463824, 0.275514, -0.283553, 0.275107, -0.189472, -0.074275, 0.027336, -0.138676, -0.099357, -0.078487, -0.163307, 0.202011, -0.414493, 0.323475, 0.280968, 0.117381, 0.100456, 0.101229, 0.103869, 0.092092, 0.087968, 0.126909, 0.115717, 0.138386, 0.124255, 0.126876, 0.118924, 0.111366, 0.107975, 0.109038, 0.119746]"
N=C(N)Nc1ccc(C[C@@H](N)P(=O)(O)O)cc1,"[-0.815049, 0.650619, -0.751692, -0.456665, 0.243767, -0.175338, -0.136272, 0.076157, -0.188297, -0.049697, -0.656549, 1.286176, -0.800334, -0.693091, -0.681129, -0.127917, -0.207559, 0.317336, 0.341246, 0.329155, 0.29805, 0.116792, 0.110209, 0.096375, 0.093831, 0.091794, 0.295998, 0.290941, 0.44263, 0.443326, 0.101426, 0.113761]"
COC(=O)[C@@H]1C[C@@]23C=CCN4CC[C@@]5(c6ccccc6N[C@]15CC2)[C@H]34,"[-0.127274, -0.254273, 0.593846, -0.527334, -0.173452, -0.186526, 0.101257, -0.169041, -0.140258, -0.003099, -0.220272, -0.025237, -0.177855, 0.030472, -0.042188, -0.124629, -0.147557, -0.098904, -0.218771, 0.196019, -0.4483, 0.20409, -0.209551, -0.167244, 0.037256, 0.110224, 0.104097, 0.102797, 0.105334, 0.087179, 0.091385, 0.096927, 0.101488, 0.078432, 0.054682, 0.059819, 0.045749, 0.087985, 0.087122, 0.106396, 0.095032, 0.098578, 0.1158, 0.283976, 0.087066, 0.086825, 0.079514, 0.078747, 0.053671]"
COc1cccc(C(C(C)N)N(C)CC(N)=O)c1,"[-0.131809, -0.219677, 0.271226, -0.23478, -0.069662, -0.176735, 0.090039, 0.017293, 0.213176, -0.408936, -0.705079, -0.149906, -0.228648, -0.18289, 0.618062, -0.684776, -0.615302, -0.295981, 0.097639, 0.108786, 0.096076, 0.128951, 0.103794, 0.096388, 0.059373, 0.042614, 0.102778, 0.113364, 0.109553, 0.28335, 0.28102, 0.100219, 0.102428, 0.083294, 0.121008, 0.086664, 0.352985, 0.309337, 0.114762]"
Nc1ccncc1N1CCN(c2ccccc2)CC1,"[-0.645479, 0.271918, -0.282511, 0.099653, -0.394078, 0.035821, -0.006876, -0.208441, -0.050903, -0.043818, -0.200071, 0.180216, -0.19588, -0.084015, -0.139299, -0.07853, -0.205869, -0.043463, -0.052559, 0.31937, 0.336582, 0.131701, 0.081745, 0.08845, 0.083721, 0.048451, 0.08716, 0.060257, 0.112781, 0.103023, 0.102103, 0.100278, 0.110328, 0.085159, 0.060219, 0.047846, 0.085011]"
Cc1nn(CC(C)O)c(C(F)(F)F)c1C(=O)O,"[-0.389556, 0.268031, -0.359, 0.201262, -0.128267, 0.287498, -0.424891, -0.595491, -0.099013, 0.772207, -0.245759, -0.247023, -0.24319, -0.239078, 0.676622, -0.577738, -0.546316, 0.137624, 0.138683, 0.13971, 0.112094, 0.11879, 0.026334, 0.123042, 0.127487, 0.1229, 0.401021, 0.442017]"
Cc1noc(C)c1C(C)C(=O)NC1CN(c2ccc(F)cc2)C1=O,"[-0.379171, 0.238854, -0.313555, -0.09365, 0.246897, -0.401473, -0.176115, -0.039266, -0.348327, 0.534317, -0.538673, -0.429065, 0.044292, -0.104799, -0.158476, 0.178379, -0.168713, -0.21357, 0.280961, -0.169375, -0.211599, -0.153349, 0.442632, -0.492162, 0.135714, 0.126684, 0.137754, 0.136309, 0.150296, 0.138737, 0.094535, 0.109397, 0.112832, 0.123348, 0.303279, 0.111922, 0.100596, 0.102065, 0.122561, 0.144594, 0.145858, 0.128526]"
O=C(O)Cn1cnc2c(-c3ccccc3)noc2c1=O,"[-0.564495, 0.687091, -0.545247, -0.190594, -0.098938, 0.212174, -0.369276, 0.110615, 0.112954, 0.042212, -0.116414, -0.097235, -0.088459, -0.092677, -0.119151, -0.228507, -0.028396, 0.004007, 0.454477, -0.529221, 0.447244, 0.164595, 0.151501, 0.122185, 0.104144, 0.116896, 0.113757, 0.113788, 0.11097]"
CCC(Cc1ccccc1)NC(=O)Cn1ncc2ccsc2c1=O,"[-0.322645, -0.13075, 0.179354, -0.236504, 0.118282, -0.154144, -0.093351, -0.116863, -0.090529, -0.154702, -0.455457, 0.551743, -0.547376, -0.193763, 0.0558, -0.232697, -0.00898, 0.064528, -0.15117, -0.156301, 0.14529, -0.152786, 0.440113, -0.543029, 0.103611, 0.092912, 0.099716, 0.071375, 0.078209, 0.061672, 0.090299, 0.094511, 0.102518, 0.100427, 0.102113, 0.102541, 0.108806, 0.304649, 0.121581, 0.132498, 0.114, 0.142472, 0.162025]"
COC(=O)C(NCC1CCCO1)c1cnn(C)c1,"[-0.124648, -0.238098, 0.571614, -0.523214, 0.010563, -0.426907, -0.064317, 0.195588, -0.188411, -0.153592, 0.074658, -0.338605, -0.052046, -0.064243, -0.352504, 0.220303, -0.252815, -0.142535, 0.112811, 0.103091, 0.10633, 0.077771, 0.235048, 0.054773, 0.070674, 0.03948, 0.082345, 0.090037, 0.0755, 0.080161, 0.054277, 0.039074, 0.123726, 0.11624, 0.124704, 0.129115, 0.134051]"
COC(=O)[C@H]1C[C@@H]1[C@@](N)(CCc1cccc(OC)c1)C(=O)OC,"[-0.126384, -0.260763, 0.610483, -0.548041, -0.204006, -0.232478, -0.06022, 0.162302, -0.708414, -0.185958, -0.162452, 0.144706, -0.204085, -0.066904, -0.238155, 0.272143, -0.219259, -0.126213, -0.304366, 0.517205, -0.522714, -0.220232, -0.129805, 0.103093, 0.109105, 0.103455, 0.114692, 0.129318, 0.1285, 0.106176, 0.303794, 0.290817, 0.086688, 0.099152, 0.08281, 0.091222, 0.107051, 0.102593, 0.128479, 0.092111, 0.107914, 0.09312, 0.106471, 0.107866, 0.109089, 0.110095]"
Cc1cc(C)c(C(c2ccco2)N2CCNCC2)c(C)c1,"[-0.374476, 0.168813, -0.248941, 0.123822, -0.371749, -0.081737, 0.030151, 0.179458, -0.264229, -0.201664, -0.007092, -0.136161, -0.191874, -0.050616, -0.004283, -0.444995, -0.002316, -0.058361, 0.139411, -0.374854, -0.246491, 0.116024, 0.115484, 0.116115, 0.106308, 0.115236, 0.115982, 0.118515, 0.053844, 0.150317, 0.138606, 0.1179, 0.047507, 0.071961, 0.042826, 0.068899, 0.251188, 0.068633, 0.043128, 0.046371, 0.073431, 0.106674, 0.113085, 0.111208, 0.108943]"
Cc1cc(CN2CCCCC2)c(NC(=O)c2ccco2)s1,"[-0.352785, 0.08116, -0.239809, -0.046585, -0.049001, -0.202079, -0.03076, -0.146531, -0.121526, -0.143591, -0.026813, 0.107863, -0.376356, 0.48203, -0.504145, 0.057841, -0.187203, -0.196487, 0.052215, -0.118606, -0.009493, 0.129448, 0.11907, 0.120124, 0.129255, 0.084782, 0.04517, 0.065564, 0.038633, 0.072316, 0.073578, 0.067794, 0.064745, 0.076609, 0.073399, 0.066243, 0.032445, 0.287106, 0.147753, 0.147912, 0.128716]"
CC12CC(NC(=O)N1c1cc(F)ccc1F)c1ccccc1O2,"[-0.439219, 0.44785, -0.309464, 0.150986, -0.485027, 0.643948, -0.559864, -0.329384, 0.122545, -0.284388, 0.293093, -0.165795, -0.211775, -0.184641, 0.202342, -0.134577, -0.034905, -0.143001, -0.119949, -0.101411, -0.207049, 0.216342, -0.329936, 0.143147, 0.138573, 0.136135, 0.127222, 0.133457, 0.055284, 0.323877, 0.15567, 0.145081, 0.146651, 0.119375, 0.100803, 0.104798, 0.133205]"
CC(C)(C)OC(=O)C1c2ccccc2CC1(N)C(=O)O,"[-0.435342, 0.451378, -0.425662, -0.438512, -0.33683, 0.612405, -0.516128, -0.238146, 0.043483, -0.137644, -0.11181, -0.098427, -0.150633, 0.074698, -0.233611, 0.18231, -0.701266, 0.623628, -0.551236, -0.521501, 0.12674, 0.124007, 0.127539, 0.121455, 0.122861, 0.12351, 0.128743, 0.127957, 0.121483, 0.113904, 0.110238, 0.104844, 0.102013, 0.111947, 0.109831, 0.115037, 0.297199, 0.299322, 0.420215]"
Cc1cc(Cl)cc(N)c1I,"[-0.366859, 0.178841, -0.276304, 0.188077, -0.14138, -0.303855, 0.307677, -0.642003, -0.151965, -0.077211, 0.120975, 0.119949, 0.127132, 0.131288, 0.146876, 0.307149, 0.331613]"
O=C(O)C(NS(=O)(=O)c1cn[nH]c1)c1ccccc1,"[-0.541124, 0.633681, -0.533913, 0.003909, -0.564863, 1.19959, -0.582177, -0.576873, -0.247769, 0.019104, -0.257372, -0.080564, 0.028203, 0.063919, -0.13963, -0.085035, -0.100149, -0.089123, -0.144161, 0.426248, 0.098208, 0.315316, 0.14102, 0.322206, 0.138566, 0.116754, 0.108802, 0.106499, 0.107776, 0.112951]"
COc1ccc(N(C)C(CN)C2CCOCC2)cc1,"[-0.128232, -0.224707, 0.246397, -0.234311, -0.16836, 0.148615, -0.197396, -0.219389, 0.064571, 0.017584, -0.672782, -0.010902, -0.204729, 0.069883, -0.309619, 0.069569, -0.199161, -0.152547, -0.20935, 0.092856, 0.092797, 0.108173, 0.11719, 0.113854, 0.075246, 0.101281, 0.099475, 0.05068, 0.06453, 0.036047, 0.279808, 0.273059, 0.04318, 0.082461, 0.080317, 0.059044, 0.038598, 0.040636, 0.06088, 0.07577, 0.08485, 0.118242, 0.125894]"
CCOC(=O)c1c(CCCO)cnc2c(C(N)=O)cnn12,"[-0.365247, 0.119796, -0.272779, 0.560174, -0.481195, 0.008494, 0.004922, -0.155164, -0.182999, 0.127572, -0.557253, 0.088224, -0.343527, 0.253661, -0.26017, 0.626395, -0.701148, -0.598392, 0.050387, -0.304285, 0.127838, 0.121491, 0.118489, 0.122245, 0.077394, 0.072557, 0.089942, 0.09946, 0.085699, 0.081721, 0.062106, 0.038673, 0.369738, 0.105159, 0.315425, 0.357608, 0.136988]"
Cc1occc1-c1nnc(SCCc2nc3ccccc3n2C)o1,"[-0.416472, 0.303768, -0.161797, 0.018564, -0.216196, -0.170637, 0.368472, -0.298864, -0.30066, 0.289038, -0.051103, -0.115593, -0.192241, 0.312324, -0.493532, 0.144118, -0.159577, -0.118649, -0.106942, -0.18728, 0.07432, -0.05086, -0.213258, -0.215825, 0.142328, 0.141849, 0.148284, 0.124524, 0.15317, 0.113538, 0.116422, 0.115311, 0.108858, 0.121966, 0.100949, 0.102978, 0.11398, 0.113501, 0.129546, 0.111677]"
O=C(O)c1c(C(F)(F)F)cncc1C(F)(F)F,"[-0.506875, 0.623726, -0.515548, 0.016127, -0.16265, 0.76774, -0.23942, -0.245668, -0.23761, 0.120399, -0.284462, 0.119121, -0.160692, 0.760376, -0.240734, -0.239445, -0.2452, 0.442796, 0.113562, 0.114458]"
CCOC(=O)c1sc2c(c1NC(C)=O)CCCC2O,"[-0.365105, 0.127488, -0.284972, 0.590214, -0.537374, -0.264106, 0.093609, -0.055608, -0.029663, 0.185666, -0.42725, 0.643128, -0.482531, -0.586466, -0.148251, -0.114557, -0.202598, 0.240492, -0.571393, 0.115977, 0.115898, 0.116385, 0.064673, 0.067587, 0.320073, 0.162381, 0.156604, 0.140144, 0.095019, 0.083015, 0.07799, 0.081035, 0.087545, 0.091218, 0.034985, 0.378748]"
Fc1cc2c(OCC)cc(C(=O)NNC(=N)N)nc2cc1,"[-0.159615, 0.30795, -0.257958, -0.038821, 0.265236, -0.21489, 0.116013, -0.36474, -0.310583, 0.161368, 0.473511, -0.521105, -0.29177, -0.341545, 0.613766, -0.796847, -0.719573, -0.400203, 0.200346, -0.121212, -0.201669, 0.146419, 0.067347, 0.069842, 0.117619, 0.118121, 0.11803, 0.137686, 0.289039, 0.28132, 0.310212, 0.338101, 0.335966, 0.12742, 0.145219]"
COC(=O)c1scc(S(=O)(=O)C(C)C)c1Cl,"[-0.122747, -0.256722, 0.591709, -0.508587, -0.212637, 0.189189, -0.157172, -0.147817, 1.057512, -0.582842, -0.582738, -0.022681, -0.358495, -0.359408, 0.140481, -0.017681, 0.107512, 0.113167, 0.106651, 0.158346, 0.12218, 0.113374, 0.131491, 0.126025, 0.126776, 0.113863, 0.131249]"
CCC(C)N1C(=O)c2ccccc2C(C(=O)O)C12CCCCC2,"[-0.322386, -0.13221, 0.183306, -0.393489, -0.260966, 0.477656, -0.556552, -0.082553, -0.081126, -0.103939, -0.074508, -0.148477, 0.086416, -0.25125, 0.679007, -0.544864, -0.546471, 0.236004, -0.205855, -0.118119, -0.12127, -0.118363, -0.202656, 0.099021, 0.101112, 0.105374, 0.073745, 0.076786, 0.065641, 0.116056, 0.119282, 0.106939, 0.113778, 0.106382, 0.105016, 0.115102, 0.116092, 0.418698, 0.079233, 0.095225, 0.063095, 0.074083, 0.067174, 0.066564, 0.073665, 0.073465, 0.084835, 0.086303]"
S1(=O)(=O)C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1,"[1.124846, -0.596667, -0.576241, -0.331031, -0.018658, -0.121331, 0.098557, -0.145426, -0.093011, -0.105073, -0.089693, -0.139076, 0.408264, -0.445386, -0.020166, -0.119474, 0.099747, -0.14744, -0.089008, -0.10203, -0.089903, -0.141856, -0.330794, 0.157176, 0.163222, 0.122539, 0.113731, 0.107283, 0.106741, 0.109123, 0.107928, 0.121406, 0.114505, 0.103745, 0.105529, 0.109024, 0.109012, 0.162153, 0.157736]"
COc1ccc(C)c2c(C(=O)C3CCNCC3)c(C)[nH]c12,"[-0.126202, -0.208621, 0.165285, -0.263371, -0.164778, 0.094775, -0.361536, -0.058102, -0.245265, 0.460861, -0.478062, -0.099358, -0.159341, 0.02266, -0.446736, 0.021429, -0.169806, 0.256143, -0.397411, -0.317352, 0.054764, 0.095504, 0.106342, 0.095126, 0.115759, 0.105246, 0.120258, 0.109427, 0.117182, 0.071804, 0.085235, 0.077279, 0.03469, 0.0631, 0.248886, 0.031204, 0.062695, 0.080205, 0.080708, 0.13368, 0.138544, 0.129235, 0.317915]"
ClCC(=O)N(c1n(C)nc(C)c1)C(c1ccccc1)=C,"[-0.119096, -0.173325, 0.525632, -0.51736, -0.241816, 0.199272, 0.142224, -0.243073, -0.399923, 0.258841, -0.377755, -0.391254, 0.192381, 0.01768, -0.130072, -0.088551, -0.097163, -0.08371, -0.129669, -0.371818, 0.125356, 0.150434, 0.127435, 0.130054, 0.108158, 0.123156, 0.124322, 0.128254, 0.162263, 0.105127, 0.104672, 0.106359, 0.108084, 0.104211, 0.162855, 0.157815]"
Cn1cccc1C(=O)CSc1ncnc2sccc12,"[-0.223937, 0.070573, -0.052459, -0.207635, -0.189426, -0.038889, 0.430309, -0.46755, -0.262355, -0.027013, 0.204854, -0.397367, 0.262603, -0.403975, 0.182826, 0.064941, -0.151048, -0.137474, -0.061801, 0.119002, 0.119411, 0.118667, 0.125666, 0.132725, 0.135249, 0.137313, 0.137683, 0.085213, 0.159207, 0.134686]"
Cc1cc(C2(C(=O)O)CCCC2)c(Br)o1,"[-0.407652, 0.291825, -0.314465, -0.040937, 0.013726, 0.641504, -0.556141, -0.546279, -0.155455, -0.116631, -0.116297, -0.16087, 0.126193, -0.06468, -0.192779, 0.136573, 0.136426, 0.142067, 0.153335, 0.419935, 0.084351, 0.076162, 0.068411, 0.070601, 0.064014, 0.071793, 0.085803, 0.089467]"
[O-][N+](=O)c1c2c(cc(C)c1)Oc1c(cccn1)C(=O)N2C,"[-0.386743, 0.585013, -0.370013, -0.004075, 0.034045, 0.190422, -0.216078, 0.191476, -0.374552, -0.194624, -0.26411, 0.387746, -0.185205, -0.009506, -0.163153, 0.129397, -0.394882, 0.497799, -0.509616, -0.122365, -0.217482, 0.147395, 0.127849, 0.12685, 0.126263, 0.140939, 0.129976, 0.130432, 0.099344, 0.115095, 0.12693, 0.125435]"
S(=O)(=O)(OC[C@H]1OC(=O)[C@H](O)[C@@H]1O)c1ccc(N)cc1,"[1.191117, -0.575101, -0.585389, -0.379379, 0.034657, 0.129365, -0.299139, 0.546481, -0.502016, 0.046184, -0.520464, 0.133154, -0.556665, -0.181227, -0.048067, -0.228504, 0.34012, -0.66559, -0.229951, -0.046776, 0.089192, 0.070821, 0.092991, 0.105431, 0.387742, 0.056309, 0.392391, 0.123475, 0.128747, 0.346769, 0.347062, 0.132507, 0.123751]"
O=C1C2(C)C(OC1)C1C(c3c(cc(O)cc3)CC1)CC2,"[-0.485345, 0.456378, 0.012262, -0.369491, 0.128587, -0.316351, -0.080094, -0.060874, -0.021739, -0.020777, 0.086641, -0.303742, 0.321797, -0.530292, -0.274969, -0.1186, -0.160582, -0.153538, -0.158172, -0.151216, 0.122936, 0.118134, 0.115025, 0.04561, 0.102149, 0.109442, 0.074647, 0.059011, 0.132092, 0.419102, 0.132628, 0.11146, 0.087171, 0.086536, 0.079408, 0.07786, 0.080561, 0.078015, 0.080034, 0.088299]"
O=C1NC(=O)[C@H](c2c(F)cccc2F)N2CCC[C@@H]12,"[-0.531492, 0.552575, -0.463134, 0.551654, -0.505642, -0.017959, -0.184963, 0.278315, -0.149493, -0.255757, -0.025121, -0.254991, 0.293771, -0.139743, -0.242535, -0.031213, -0.143144, -0.166171, -0.00173, 0.35338, 0.087558, 0.143423, 0.117471, 0.147746, 0.073996, 0.077473, 0.07773, 0.083329, 0.094164, 0.085491, 0.095013]"
CS(=O)(=O)NC1c2ccccc2-c2ccccc21,"[-0.536424, 1.267181, -0.604999, -0.606342, -0.583888, 0.11526, 0.004562, -0.131756, -0.101292, -0.102745, -0.132706, 0.019234, 0.018044, -0.137743, -0.096648, -0.102918, -0.123505, -0.006277, 0.196093, 0.186231, 0.186102, 0.330511, 0.08633, 0.105868, 0.102793, 0.106627, 0.109487, 0.109963, 0.104016, 0.105504, 0.113436]"
Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1,"[-0.665094, 0.319392, -0.220941, -0.093708, -0.055918, -0.043319, -0.125877, 0.708847, -0.218617, -0.227068, -0.228783, 0.693954, -0.215676, -0.222682, -0.230023, -0.088518, -0.228632, 0.332109, 0.338203, 0.125391, 0.105871, 0.116367, 0.124723]"
CCCOc1nc(N(CC2CC2)C(C)C)ccc1N,"[-0.325798, -0.111716, 0.070598, -0.263164, 0.305905, -0.470589, 0.316502, -0.247963, -0.020072, -0.01736, -0.248226, -0.243827, 0.217222, -0.392682, -0.381871, -0.272487, -0.153192, 0.120683, -0.658629, 0.100651, 0.101937, 0.099921, 0.076306, 0.075405, 0.065188, 0.06424, 0.070498, 0.059991, 0.076537, 0.104568, 0.10797, 0.103206, 0.105534, 0.040458, 0.111026, 0.111959, 0.106457, 0.109441, 0.108205, 0.108534, 0.124656, 0.119664, 0.311423, 0.312892]"
Cc1cc(=O)nc2c3ccccc3n(C(C)C(=O)O)n12,"[-0.402463, 0.283322, -0.391086, 0.584669, -0.573832, -0.508789, 0.318247, -0.07639, -0.069524, -0.111984, -0.060031, -0.168398, 0.134097, -0.094296, -0.015485, -0.380408, 0.630951, -0.499521, -0.526037, -0.063371, 0.154451, 0.140995, 0.139827, 0.157896, 0.123378, 0.115046, 0.115418, 0.13355, 0.100204, 0.141117, 0.129627, 0.129305, 0.409515]"
Nc1cc(S(=O)(=O)O)cc2cccc(S(=O)(=O)O)c12,"[-0.650391, 0.274026, -0.217964, -0.082981, 1.273984, -0.604702, -0.578764, -0.62517, -0.170903, 0.091195, -0.094834, -0.086747, -0.073787, -0.139231, 1.268313, -0.582502, -0.600281, -0.612694, -0.013514, 0.322308, 0.324977, 0.134394, 0.468153, 0.129027, 0.125746, 0.123688, 0.12957, 0.469086]"
NCC1(c2cccc(Br)c2)CC12CCCC2,"[-0.681206, 0.031088, 0.000113, 0.090737, -0.142276, -0.071717, -0.157503, 0.121101, -0.146559, -0.195988, -0.329245, 0.124155, -0.162145, -0.11877, -0.115034, -0.169684, 0.281663, 0.274692, 0.061148, 0.06468, 0.1109, 0.109654, 0.123441, 0.121063, 0.118191, 0.116843, 0.070746, 0.064684, 0.066563, 0.064131, 0.064797, 0.065556, 0.070058, 0.07412]"
Cc1n[nH]c(C)c1C(C)n1cc(-c2cc(CC(C)C)[nH]n2)nn1,"[-0.381041, 0.208353, -0.361072, -0.161797, 0.209857, -0.390158, -0.22433, 0.166765, -0.389844, 0.09128, -0.145405, 0.082685, 0.137669, -0.350172, 0.203032, -0.226317, 0.136794, -0.368787, -0.36361, -0.156355, -0.309285, -0.25597, -0.150622, 0.135439, 0.122818, 0.125822, 0.308023, 0.126067, 0.125056, 0.135558, 0.080342, 0.134511, 0.117495, 0.124266, 0.147873, 0.149905, 0.093383, 0.102209, 0.040797, 0.105424, 0.100737, 0.10469, 0.10295, 0.097955, 0.105622, 0.311388]"
N=c1nc(N)n(-c2ccc(S(N)(=O)=O)cc2)c(N)n1,"[-0.792838, 0.63539, -0.638257, 0.582513, -0.673647, -0.277939, 0.184695, -0.15315, -0.056936, -0.10882, 1.225803, -0.805666, -0.592196, -0.592343, -0.061506, -0.158829, 0.577046, -0.67101, -0.614561, 0.307339, 0.362871, 0.338467, 0.148332, 0.132006, 0.362654, 0.363082, 0.133382, 0.145893, 0.335146, 0.363082]"
CCOC(=O)Cn1nc(C)c2c1NC(=O)CC2C1CCCCC1,"[-0.36721, 0.123851, -0.275658, 0.601856, -0.523337, -0.182914, 0.076448, -0.422587, 0.219116, -0.377283, -0.224461, 0.214044, -0.429104, 0.60776, -0.567851, -0.3088, 0.033153, 0.005402, -0.159131, -0.121381, -0.121923, -0.117655, -0.153853, 0.118505, 0.119656, 0.116857, 0.072708, 0.07075, 0.13587, 0.124992, 0.130099, 0.12291, 0.121353, 0.316043, 0.127271, 0.120811, 0.059113, 0.046797, 0.067286, 0.072889, 0.067926, 0.062638, 0.061176, 0.061472, 0.064503, 0.065307, 0.071307, 0.07328]"
Cc1cc(C)c2nonc2c1S(=O)(=O)NC1CCC(N)C1,"[-0.394713, 0.227669, -0.202889, 0.165706, -0.376144, 0.072761, -0.208777, 0.098121, -0.201842, 0.127395, -0.239291, 1.184, -0.5901, -0.565943, -0.588681, 0.200218, -0.171546, -0.186828, 0.23299, -0.736849, -0.232599, 0.133959, 0.12765, 0.149569, 0.131228, 0.132047, 0.13558, 0.135922, 0.315692, 0.044157, 0.072127, 0.076104, 0.071411, 0.073178, 0.036925, 0.282937, 0.282923, 0.090089, 0.095845]"
Cc1cc(F)cc2c(N3CCC(C(N)=O)C3)c(C#N)cnc12,"[-0.371119, 0.139529, -0.268238, 0.312308, -0.15842, -0.278052, -0.015448, 0.16028, -0.162725, -0.023164, -0.169231, -0.11767, 0.615884, -0.729419, -0.572825, -0.045675, -0.099447, 0.290839, -0.443012, 0.088596, -0.345366, 0.137624, 0.125363, 0.126073, 0.124119, 0.149773, 0.127971, 0.082982, 0.074554, 0.093271, 0.086354, 0.088311, 0.347203, 0.357303, 0.077675, 0.093207, 0.100591]"
CC1CCCCC1NC(=O)CS(=O)(=O)c1ncccc1Cl,"[-0.359606, 0.029577, -0.152341, -0.119456, -0.117094, -0.192074, 0.132554, -0.437224, 0.598125, -0.579023, -0.43903, 1.100113, -0.565312, -0.555771, -0.010852, -0.292332, 0.097552, -0.100321, -0.091359, 0.110675, -0.060009, 0.105323, 0.114721, 0.103342, 0.049197, 0.071139, 0.062008, 0.062709, 0.065856, 0.073282, 0.062615, 0.066073, 0.092386, 0.034313, 0.303795, 0.16921, 0.192036, 0.102464, 0.131392, 0.141346]"
COC(=O)C1CCc2c([nH]c(=O)n2C(C)(C)CO)C1,"[-0.125567, -0.263953, 0.591092, -0.534107, -0.108774, -0.130654, -0.157203, 0.03208, 0.090955, -0.429295, 0.597297, -0.63683, -0.236435, 0.298276, -0.413334, -0.415337, 0.046881, -0.53311, -0.185392, 0.102712, 0.103545, 0.110665, 0.093288, 0.087842, 0.086581, 0.080985, 0.092766, 0.337437, 0.112018, 0.121838, 0.12307, 0.120873, 0.117882, 0.122334, 0.082646, 0.062933, 0.359263, 0.10098, 0.093753]"
Brc1[nH]cnc1CCNC(=O)OC(C)(C)C,"[-0.07749, 0.05609, -0.287171, 0.15599, -0.434148, 0.125666, -0.200478, 0.050832, -0.483418, 0.727593, -0.593588, -0.38631, 0.453887, -0.423832, -0.437812, -0.438635, 0.328455, 0.109686, 0.110152, 0.090936, 0.087019, 0.057082, 0.307836, 0.120212, 0.121034, 0.119453, 0.124005, 0.121402, 0.125561, 0.120245, 0.126221, 0.123524]"
CC(c1cccc(-c2ncccc2C#N)c1)N(C)C,"[-0.380688, 0.121282, 0.065867, -0.121355, -0.082487, -0.137075, 0.02442, 0.207893, -0.350266, 0.122506, -0.14927, -0.041719, -0.03816, 0.280826, -0.437115, -0.173575, -0.159679, -0.231597, -0.227017, 0.118252, 0.116937, 0.110298, 0.032222, 0.101915, 0.107143, 0.111255, 0.093719, 0.131862, 0.127556, 0.109619, 0.099422, 0.076605, 0.095249, 0.075752, 0.101851, 0.097548]"
Cc1ccncc1NS(=O)(=O)c1cccc(Cl)c1C#N,"[-0.371499, 0.102374, -0.197338, 0.068294, -0.328249, -0.014939, 0.150831, -0.519916, 1.156968, -0.535653, -0.545002, -0.098717, -0.088604, -0.02222, -0.130867, 0.142875, -0.067831, -0.000228, 0.259222, -0.381803, 0.125282, 0.13647, 0.128307, 0.123784, 0.085464, 0.094236, 0.329277, 0.12522, 0.12688, 0.147383]"
Cc1ccc(C(=O)NCCNc2nccnc2N)cc1F,"[-0.360844, 0.049074, -0.12995, -0.146255, -0.019939, 0.530299, -0.559141, -0.413787, 0.001007, -0.008801, -0.390223, 0.246605, -0.366453, 0.002701, 0.005111, -0.392283, 0.316522, -0.664859, -0.242653, 0.239283, -0.151154, 0.122276, 0.123237, 0.124577, 0.115082, 0.112367, 0.296189, 0.088142, 0.076325, 0.068992, 0.078362, 0.275314, 0.091469, 0.092846, 0.327888, 0.316043, 0.14663]"
S(=O)(=O)(c1ccccc1)c1no[n+]([O-])c1-c1ccccc1,"[1.051513, -0.539584, -0.542738, -0.113893, -0.07431, -0.087064, -0.050982, -0.084309, -0.06861, -0.041543, -0.169025, -0.017015, 0.386057, -0.370341, 0.012203, 0.046751, -0.126951, -0.089176, -0.083142, -0.088099, -0.120467, 0.125741, 0.119259, 0.110679, 0.118308, 0.122512, 0.118979, 0.111682, 0.108752, 0.111577, 0.123236]"
O=c1cc(N2CCOCC2)c(-c2ccccc2)n[nH]1,"[-0.600213, 0.533288, -0.379257, 0.171252, -0.127242, -0.067647, 0.045638, -0.304519, 0.049369, -0.074317, 0.064202, 0.040729, -0.135486, -0.09108, -0.100353, -0.090317, -0.12636, -0.190939, -0.214561, 0.145553, 0.076777, 0.096794, 0.079158, 0.058117, 0.078008, 0.053441, 0.09441, 0.069146, 0.111262, 0.106883, 0.104253, 0.106287, 0.109303, 0.30842]"
CC(NC(=O)C1COCCO1)(c1ccccc1)c1ccccc1,"[-0.40952, 0.256839, -0.455293, 0.495749, -0.534633, 0.026111, 0.006553, -0.277021, 0.026359, 0.02494, -0.27947, 0.021411, -0.13172, -0.094121, -0.105171, -0.088831, -0.132513, 0.038965, -0.132703, -0.095044, -0.110341, -0.095675, -0.133427, 0.131046, 0.124142, 0.119531, 0.281462, 0.089881, 0.058417, 0.091491, 0.054145, 0.071007, 0.087698, 0.045597, 0.110799, 0.104802, 0.103715, 0.103242, 0.103497, 0.101922, 0.1037, 0.100869, 0.104181, 0.087412]"
Brc1c(C(=O)N2c3c(cccc3)CC2)c(N)c(OC)cc1,"[-0.119809, 0.084204, -0.206912, 0.50443, -0.548337, -0.184682, 0.13414, 0.030402, -0.142647, -0.127356, -0.088399, -0.182883, -0.175251, -0.0021, 0.211431, -0.630646, 0.140753, -0.196994, -0.134598, -0.197815, -0.171295, 0.113352, 0.101633, 0.106025, 0.109477, 0.098615, 0.100182, 0.08047, 0.082772, 0.325924, 0.325726, 0.096728, 0.110822, 0.099701, 0.127792, 0.125145]"
COC(=O)c1sccc1CNC(C)c1ccc(C)o1,"[-0.12749, -0.255446, 0.585086, -0.517386, -0.208249, 0.100112, -0.154627, -0.170042, 0.092309, -0.031143, -0.447399, 0.138799, -0.381125, 0.154265, -0.248978, -0.285972, 0.271841, -0.408721, -0.20929, 0.104083, 0.104647, 0.111216, 0.153548, 0.132667, 0.078876, 0.088663, 0.242549, 0.075538, 0.109459, 0.11499, 0.114522, 0.140719, 0.145725, 0.122938, 0.127119, 0.136199]"
Cc1ccc(Cl)cc1C1Cn2nc(N)nc2CC1C,"[-0.375098, 0.103418, -0.136304, -0.166845, 0.155152, -0.145811, -0.215069, 0.044872, -0.066626, -0.068307, 0.084554, -0.493127, 0.520881, -0.704762, -0.591605, 0.297589, -0.240652, 0.059656, -0.360997, 0.12146, 0.122242, 0.118702, 0.112944, 0.125766, 0.124549, 0.074846, 0.085378, 0.098102, 0.347291, 0.348223, 0.113041, 0.118143, 0.059357, 0.112721, 0.105956, 0.110364]"
CCNCc1ccc(C(C)(C)C)n(C(C)C)c1=O,"[-0.366008, 0.067469, -0.457932, -0.004104, -0.095143, -0.066458, -0.25524, 0.175426, 0.220134, -0.390055, -0.38613, -0.385232, -0.156549, 0.231534, -0.395899, -0.400835, 0.437962, -0.604404, 0.102494, 0.105854, 0.106724, 0.054065, 0.048957, 0.248892, 0.046033, 0.073892, 0.116937, 0.123991, 0.110213, 0.117546, 0.110935, 0.119544, 0.110827, 0.118121, 0.112662, 0.111895, 0.115597, 0.064174, 0.123496, 0.109683, 0.113905, 0.128184, 0.114086, 0.122757]"
CCOC(=O)CC(c1ccco1)c1c(O)[nH]c2ccccc2c1=O,"[-0.366295, 0.123457, -0.295437, 0.628331, -0.554924, -0.31928, 0.007182, 0.200477, -0.267351, -0.206229, 0.00446, -0.140428, -0.278063, 0.441431, -0.47613, -0.402359, 0.224123, -0.210175, -0.066668, -0.122854, -0.077132, -0.121264, 0.376183, -0.510693, 0.114359, 0.113551, 0.116623, 0.064994, 0.061787, 0.132008, 0.129777, 0.085688, 0.14362, 0.136994, 0.111638, 0.415592, 0.332846, 0.122802, 0.108017, 0.108244, 0.111098]"
CC(C)(CO)n1c(N2CCNCC2)nc2c1CCC(N)C2,"[-0.414263, 0.286616, -0.405274, 0.031334, -0.528156, -0.167417, 0.33788, -0.241002, -0.05321, -0.014477, -0.437076, -0.011, -0.054203, -0.516092, 0.114484, 0.034237, -0.164388, -0.194114, 0.219929, -0.729072, -0.218811, 0.111, 0.124603, 0.122687, 0.125967, 0.123657, 0.115483, 0.08234, 0.048188, 0.354963, 0.058794, 0.078118, 0.073066, 0.0695, 0.241358, 0.067178, 0.073887, 0.07527, 0.060092, 0.078964, 0.087691, 0.079056, 0.080504, 0.04084, 0.279605, 0.28498, 0.095552, 0.09073]"
CCN=C(N)N(C)Cc1ccc(Br)cc1,"[-0.349238, 0.094703, -0.545501, 0.50429, -0.704835, -0.208722, -0.211707, -0.065138, 0.081848, -0.112573, -0.137334, 0.112649, -0.149454, -0.140872, -0.130319, 0.097087, 0.1024, 0.104889, 0.038655, 0.04608, 0.323211, 0.331486, 0.110992, 0.081454, 0.101427, 0.09251, 0.064246, 0.104788, 0.125164, 0.124337, 0.113477]"
O=C(OCc1ccoc1)c1ccc(Cl)cc1F,"[-0.525285, 0.588813, -0.281643, 0.060806, -0.010469, -0.260845, 0.0238, -0.125279, -0.042305, -0.194923, -0.034275, -0.182833, 0.201444, -0.110906, -0.29222, 0.327806, -0.132807, 0.089713, 0.084737, 0.150987, 0.116941, 0.126628, 0.120637, 0.135296, 0.166182]"
CS(=O)(=O)Nc1c(OC2CC2)cncc1S(N)(=O)=O,"[-0.540829, 1.268789, -0.575481, -0.567582, -0.551797, 0.191599, 0.134471, -0.226783, 0.158044, -0.268474, -0.263548, -0.026822, -0.289874, 0.082742, -0.207131, 1.253837, -0.810484, -0.575638, -0.59294, 0.184838, 0.190416, 0.184756, 0.3323, 0.073116, 0.126744, 0.13234, 0.135461, 0.12352, 0.111365, 0.100589, 0.353137, 0.359321]"
Cc1ccc(=O)n(CC(=O)N2c3ccccc3C(C)CC2(C)C)n1,"[-0.4035, 0.256425, -0.107868, -0.19448, 0.459256, -0.566885, 0.065467, -0.196917, 0.523885, -0.514948, -0.259439, 0.141515, -0.159284, -0.103153, -0.118165, -0.1447, -0.005806, 0.053782, -0.357768, -0.234941, 0.325837, -0.415751, -0.423544, -0.282363, 0.130229, 0.131155, 0.133067, 0.130628, 0.146015, 0.118228, 0.127676, 0.118593, 0.105164, 0.100462, 0.105339, 0.064553, 0.110355, 0.108393, 0.107229, 0.096565, 0.09206, 0.12349, 0.115198, 0.124175, 0.12612, 0.12085, 0.127804]"
O=C(O)c1c(C(=O)O)c(-c2cccc(Cl)c2)n2c1CCC2,"[-0.566464, 0.669296, -0.551972, -0.227091, -0.187633, 0.682536, -0.560764, -0.544746, 0.076724, 0.071773, -0.140137, -0.063385, -0.160906, 0.1651, -0.137889, -0.195687, -0.029778, 0.158069, -0.177824, -0.128544, -0.018661, 0.415905, 0.416795, 0.112873, 0.112623, 0.128263, 0.1342, 0.102612, 0.103462, 0.087224, 0.08849, 0.084586, 0.080952]"
OCC(O)C1OC(Nc2ccc(Br)cc2)C(O)C1O,"[-0.560687, 0.07084, 0.143366, -0.564055, 0.064332, -0.357313, 0.252778, -0.455505, 0.250171, -0.190843, -0.126557, 0.082506, -0.164483, -0.125528, -0.192735, 0.103902, -0.537157, 0.124693, -0.550093, 0.379228, 0.070743, 0.069649, 0.035512, 0.374876, 0.076008, 0.06271, 0.273422, 0.123741, 0.122813, 0.123745, 0.119549, 0.084077, 0.369184, 0.061541, 0.38557]"
c1ccc(C(c2nc(C3CC3)n[nH]2)n2cnnn2)cc1,"[-0.09403, -0.080091, -0.132406, 0.040857, 0.001915, 0.279284, -0.494606, 0.32346, -0.078241, -0.215668, -0.219104, -0.326892, -0.163488, 0.088208, 0.087291, -0.271575, -0.077517, -0.134575, -0.135423, -0.082599, 0.108727, 0.110609, 0.112462, 0.114281, 0.105637, 0.11801, 0.110936, 0.11468, 0.114661, 0.29881, 0.154054, 0.113368, 0.108966]"
O=C(O)c1[nH]nc(C2CCCCC2)c1C(F)(F)F,"[-0.488321, 0.617694, -0.528702, 0.011946, -0.111876, -0.254205, 0.179504, -0.018852, -0.144443, -0.121255, -0.12288, -0.117414, -0.145351, -0.305476, 0.803088, -0.254092, -0.255687, -0.241074, 0.419273, 0.320606, 0.0692, 0.076641, 0.074824, 0.068327, 0.05851, 0.063354, 0.060744, 0.068037, 0.066778, 0.075279, 0.075823]"
CC(=O)Oc1cc(N2C(=O)C=CC2=O)ccc1C(=O)O,"[-0.500064, 0.713548, -0.539304, -0.314398, 0.297945, -0.286894, 0.264434, -0.29124, 0.543829, -0.445464, -0.170504, -0.164968, 0.540695, -0.441981, -0.203625, -0.041338, -0.189851, 0.654282, -0.546802, -0.53946, 0.154787, 0.17391, 0.159377, 0.155991, 0.169161, 0.167931, 0.13501, 0.120924, 0.424069]"
S=C1N(c2ccc(F)cc2)C(=O)C(=O)N1CC,"[-0.333029, 0.309142, -0.198142, 0.152462, -0.1256, -0.212917, 0.309633, -0.162563, -0.211115, -0.122483, 0.414006, -0.412695, 0.405649, -0.417913, -0.176069, 0.049186, -0.354154, 0.137838, 0.148648, 0.146653, 0.130331, 0.091862, 0.079412, 0.108485, 0.117665, 0.125707]"
CNCc1ccccc1Sc1ccccc1CO,"[-0.180856, -0.388704, -0.03542, 0.038984, -0.140455, -0.096895, -0.093807, -0.127713, 0.015113, -0.12478, 0.01719, -0.124027, -0.102255, -0.085747, -0.143695, 0.025742, 0.085992, -0.534022, 0.096155, 0.067645, 0.096974, 0.233583, 0.066386, 0.071094, 0.110122, 0.104513, 0.106229, 0.108093, 0.11038, 0.108311, 0.106208, 0.106402, 0.080688, 0.05234, 0.370234]"
CCOC(=O)C(CC)N1C(=O)COc2ccc(N)nc21,"[-0.366794, 0.122518, -0.275765, 0.563012, -0.519962, 0.003259, -0.108379, -0.333807, -0.213101, 0.503094, -0.500866, -0.077341, -0.225033, 0.080387, -0.121162, -0.287832, 0.448077, -0.684439, -0.473928, 0.239487, 0.114986, 0.117547, 0.117222, 0.067484, 0.066486, 0.097735, 0.088406, 0.093386, 0.101572, 0.105689, 0.098974, 0.122949, 0.100778, 0.134567, 0.13301, 0.335682, 0.332101]"
Clc1c(CN2C(=S)N(CCC)C(=O)CC2C)cccc1,"[-0.108561, 0.101252, 0.016458, -0.052094, -0.149877, 0.324529, -0.479923, -0.202019, -0.008271, -0.103288, -0.318555, 0.550138, -0.518963, -0.331748, 0.179637, -0.382303, -0.108555, -0.103698, -0.081612, -0.167343, 0.105159, 0.090158, 0.077952, 0.082308, 0.076024, 0.064739, 0.100809, 0.102724, 0.100115, 0.140039, 0.137928, 0.043312, 0.135412, 0.126994, 0.110252, 0.108325, 0.107924, 0.110954, 0.123669]"
O(C(C)(C)C)[C@@H]1[C@H]2[C@H]3[C@@H]4[C@@](O)(CC=C)C=CC[C@@H]([C@H]14)[C@@H]23,"[-0.339707, 0.423851, -0.433611, -0.417111, -0.431483, 0.170423, -0.166388, -0.105515, -0.07818, 0.343705, -0.590211, -0.236493, -0.008016, -0.350172, -0.208391, -0.072287, -0.140202, 0.010726, -0.116477, -0.113269, 0.120588, 0.121247, 0.112019, 0.11665, 0.11552, 0.112901, 0.115697, 0.119963, 0.122339, 0.037945, 0.10183, 0.102339, 0.074624, 0.358359, 0.095639, 0.09839, 0.084377, 0.131958, 0.136434, 0.100398, 0.081122, 0.075172, 0.078331, 0.05975, 0.084122, 0.101093]"
N#CCc1cnn(-c2ccc(F)cc2)c1C(F)(F)F,"[-0.464838, 0.346349, -0.181702, 0.022152, -0.061072, -0.262216, 0.12955, 0.110766, -0.114814, -0.207011, 0.306965, -0.159623, -0.206551, -0.11853, -0.171011, 0.765605, -0.240204, -0.235633, -0.251554, 0.145327, 0.149515, 0.138463, 0.133134, 0.149425, 0.149311, 0.128196]"
CN1C(=Cc2c(O)c(=O)c2=O)C(C)(C)c2ccccc21,"[-0.208729, -0.053344, 0.165807, -0.271557, -0.063845, 0.17409, -0.393701, 0.204609, -0.414558, 0.297737, -0.42616, 0.150687, -0.373798, -0.377752, -0.032845, -0.121038, -0.12905, -0.087388, -0.196966, 0.122192, 0.110346, 0.119236, 0.104981, 0.123763, 0.423775, 0.11797, 0.120674, 0.117442, 0.116709, 0.118058, 0.120479, 0.112743, 0.104502, 0.106558, 0.118374]"
Cc1nnc(Sc2c(F)cccc2C(=O)O)o1,"[-0.440376, 0.444203, -0.3171, -0.301023, 0.291624, 0.004443, -0.081487, 0.283181, -0.142614, -0.210292, -0.028784, -0.126439, -0.041935, 0.654466, -0.532265, -0.541433, -0.226444, 0.162196, 0.156585, 0.158253, 0.153272, 0.120997, 0.130003, 0.430968]"
Cn1c(=O)cc(NCCCn2ccnc2)n(Cc2ccccc2)c1=O,"[-0.203543, -0.191906, 0.542002, -0.564182, -0.510379, 0.38621, -0.392147, 0.030234, -0.192367, -0.027409, 0.021145, -0.138899, -0.044641, -0.416938, 0.078214, -0.225438, -0.062625, 0.064747, -0.130299, -0.076138, -0.084864, -0.089119, -0.159117, 0.582472, -0.569755, 0.115893, 0.122519, 0.111494, 0.163225, 0.268852, 0.082242, 0.080864, 0.081696, 0.071276, 0.091219, 0.086544, 0.13465, 0.113902, 0.109684, 0.124457, 0.091421, 0.107847, 0.101173, 0.102186, 0.105876, 0.107727]"
CCCn1c(=O)c(NC(=O)C2CCCC2)c2n(c1=O)CCCN2,"[-0.323536, -0.100541, -0.006897, -0.231632, 0.441721, -0.548853, -0.162985, -0.357223, 0.52539, -0.565359, -0.09508, -0.144693, -0.120164, -0.130835, -0.138409, 0.29688, -0.209864, 0.580623, -0.574754, 0.000142, -0.186428, 0.032789, -0.380187, 0.101807, 0.102845, 0.10177, 0.075205, 0.075417, 0.083548, 0.084081, 0.286163, 0.083082, 0.079418, 0.072799, 0.069827, 0.064871, 0.07501, 0.064664, 0.079565, 0.079604, 0.097292, 0.079804, 0.105634, 0.097069, 0.059047, 0.085273, 0.296101]"
CC(O)c1c(F)cccc1Oc1ccccc1C#N,"[-0.418382, 0.303144, -0.577902, -0.188421, 0.283696, -0.154539, -0.254113, -0.04392, -0.23326, 0.233075, -0.224384, 0.248717, -0.212915, -0.03947, -0.12003, -0.083864, -0.061508, 0.293731, -0.444295, 0.125881, 0.120204, 0.124787, 0.055828, 0.383777, 0.142198, 0.115664, 0.132847, 0.133219, 0.117662, 0.114511, 0.128062]"
CC1(Cn2cc(C(=O)N3CCCCC3)nn2)COC1,"[-0.392925, 0.123326, -0.116627, 0.155634, -0.111211, -0.002767, 0.467056, -0.558174, -0.179179, -0.023035, -0.147864, -0.122802, -0.15305, -0.027951, -0.220938, -0.151458, 0.000502, -0.316711, 0.006077, 0.122986, 0.113139, 0.116942, 0.109298, 0.107133, 0.158177, 0.085189, 0.069537, 0.081093, 0.07997, 0.071415, 0.064734, 0.073483, 0.08241, 0.078361, 0.069957, 0.075996, 0.071991, 0.076169, 0.064116]"
P(=O)(c1c(C)cccc1)(c1c(C)cccc1)CO,"[0.851889, -0.726642, -0.219085, 0.171451, -0.378716, -0.161538, -0.073088, -0.106338, -0.065636, -0.223671, 0.176462, -0.380676, -0.164039, -0.073557, -0.114303, -0.063284, -0.13022, -0.47865, 0.123342, 0.115095, 0.123362, 0.10743, 0.105776, 0.108504, 0.107476, 0.116613, 0.117415, 0.124331, 0.106335, 0.105142, 0.108481, 0.110702, 0.100397, 0.099852, 0.379389]"
COC(C#Cc1ccccc1)n1nnc2ccccc12,"[-0.13029, -0.271919, 0.30659, -0.196781, -0.062568, 0.120949, -0.12489, -0.09397, -0.089159, -0.089112, -0.122512, -0.004515, -0.073208, -0.263473, 0.107926, -0.128697, -0.108563, -0.081041, -0.165902, 0.082332, 0.088056, 0.113771, 0.085271, 0.069824, 0.113501, 0.110331, 0.105692, 0.109864, 0.118738, 0.128182, 0.11064, 0.112589, 0.122344]"
OC1OCC(COc2cc(Cl)c(Cl)cc2Cl)OC1O,"[-0.563667, 0.301075, -0.333403, -0.009534, 0.133126, 0.011653, -0.22023, 0.219912, -0.270328, 0.111521, -0.095568, 0.07644, -0.100394, -0.183751, 0.053886, -0.091504, -0.359903, 0.304297, -0.566324, 0.394118, 0.050299, 0.072273, 0.091359, 0.060831, 0.082737, 0.088246, 0.147134, 0.150576, 0.050455, 0.394664]"
Cc1nc(C2CCN2C2CCOCC2)cc(N(C)C)n1,"[-0.433571, 0.493246, -0.525668, 0.277874, 0.054566, -0.192142, -0.031642, -0.256036, 0.132128, -0.227079, 0.071055, -0.310564, 0.075029, -0.241051, -0.358094, 0.367444, -0.075609, -0.219429, -0.223476, -0.510372, 0.133469, 0.137425, 0.131332, 0.059025, 0.095801, 0.091719, 0.066095, 0.059779, 0.045409, 0.087821, 0.089648, 0.064426, 0.041378, 0.063619, 0.041021, 0.089115, 0.08797, 0.121232, 0.105485, 0.094343, 0.105169, 0.114146, 0.110872, 0.097089]"
N#CC(C(=O)C1COCCO1)c1cc(F)cc(F)c1,"[-0.439352, 0.313024, -0.15832, 0.421089, -0.398211, 0.045904, -0.001215, -0.270252, 0.024491, 0.020465, -0.28452, 0.147295, -0.295349, 0.348511, -0.153647, -0.36003, 0.343792, -0.155646, -0.30685, 0.142163, 0.097426, 0.065186, 0.097912, 0.070885, 0.06225, 0.096527, 0.049001, 0.149561, 0.175741, 0.15217]"
CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1,"[-0.364776, 0.125645, -0.282286, 0.584919, -0.552564, -0.185115, 0.278636, -0.402678, -0.425871, 0.378169, -0.433597, -0.207683, 0.596256, -0.534982, -0.291758, 0.122279, -0.36637, -0.131101, 0.115538, 0.115114, 0.114898, 0.063296, 0.063646, 0.123803, 0.133225, 0.125141, 0.1493, 0.134354, 0.139842, 0.123758, 0.06801, 0.069347, 0.116585, 0.117721, 0.117309, 0.104589, 0.0974]"
CC1(CC(=O)O)c2ccc(Cl)c(Cl)c2-c2[nH]c(=O)c(=O)[nH]c21,"[-0.386262, 0.139804, -0.336202, 0.712176, -0.546544, -0.554335, 0.01651, -0.114596, -0.149202, 0.090881, -0.104654, 0.044816, -0.070661, -0.04881, 0.07515, -0.336603, 0.438272, -0.514069, 0.437211, -0.507923, -0.320622, 0.064697, 0.122908, 0.119998, 0.130798, 0.139464, 0.136774, 0.422684, 0.126559, 0.132932, 0.314583, 0.324267]"
O=C(NCC=C)/C(=C(/c1cc(OC)c(OC)c(OC)c1)C)C,"[-0.568124, 0.542537, -0.424691, 0.034191, -0.055174, -0.346543, -0.070151, 0.068236, 0.101724, -0.283872, 0.183185, -0.193022, -0.127038, 0.006852, -0.206645, -0.138773, 0.17296, -0.225679, -0.135244, -0.280894, -0.366898, -0.346791, 0.292079, 0.073539, 0.094005, 0.094934, 0.132872, 0.135708, 0.130424, 0.095799, 0.090296, 0.099297, 0.089176, 0.095356, 0.105856, 0.104421, 0.091025, 0.091387, 0.133626, 0.111662, 0.123104, 0.119501, 0.117306, 0.1153, 0.123182]"
CCC(C)Nc1nc(OC)nc(Oc2ccc(=O)n(C)n2)n1,"[-0.324551, -0.135755, 0.215954, -0.394794, -0.411354, 0.595144, -0.600258, 0.621874, -0.213564, -0.124319, -0.627326, 0.631995, -0.27646, 0.336613, -0.143787, -0.181649, 0.441229, -0.564877, 0.128901, -0.251002, -0.296395, -0.619637, 0.100642, 0.102792, 0.104326, 0.075599, 0.07726, 0.056601, 0.116755, 0.114679, 0.115661, 0.309857, 0.104335, 0.112545, 0.105478, 0.156546, 0.153978, 0.135736, 0.125782, 0.125446]"
CC1(C)C=C(n2ccccc2=O)c2cc(C#N)ccc2O1,"[-0.431776, 0.401069, -0.423159, -0.228885, 0.14125, -0.115173, 0.043782, -0.206746, 0.001695, -0.270044, 0.505716, -0.578804, -0.086825, -0.122494, 0.018001, 0.275049, -0.46276, -0.078849, -0.209453, 0.271307, -0.267549, 0.131141, 0.130604, 0.136661, 0.12946, 0.126779, 0.133323, 0.151507, 0.113149, 0.128612, 0.114192, 0.140492, 0.121291, 0.123535, 0.143903]"
Cc1ccc(S(=O)(=O)N=c2sccn2C)cc1,"[-0.384189, 0.186079, -0.157381, -0.073452, -0.115573, 1.201398, -0.593114, -0.592962, -0.61413, 0.327912, 0.031758, -0.25148, -0.03614, -0.013218, -0.205979, -0.070615, -0.157405, 0.123232, 0.123409, 0.126664, 0.118563, 0.122809, 0.17161, 0.135145, 0.115268, 0.128066, 0.113575, 0.121869, 0.11828]"
CC(O)c1c(Cl)[nH]c2ccc(Br)cc12,"[-0.419032, 0.317746, -0.580631, -0.158471, 0.204208, -0.081265, -0.346183, 0.173323, -0.170871, -0.153826, 0.101046, -0.157913, -0.183501, -0.004936, 0.11548, 0.113613, 0.122247, 0.029782, 0.372593, 0.332958, 0.128206, 0.120387, 0.125042]"
CC(C)C1NC(c2nccs2)Cc2ccsc21,"[-0.361435, 0.088055, -0.360297, 0.106144, -0.483143, 0.110509, 0.150651, -0.36646, 0.033942, -0.231465, 0.051793, -0.207886, 0.05386, -0.170293, -0.198658, 0.050977, -0.091391, 0.095942, 0.102878, 0.113284, 0.055045, 0.108821, 0.104816, 0.09881, 0.058492, 0.241114, 0.089163, 0.11387, 0.163879, 0.105033, 0.09377, 0.130884, 0.149299]"
O=C1c2ccc(F)cc2CC1c1ccc(F)cc1F,"[-0.473673, 0.43016, -0.129454, -0.03484, -0.243365, 0.332722, -0.158547, -0.285673, 0.147307, -0.199564, -0.10565, -0.055747, -0.081369, -0.254088, 0.327928, -0.161422, -0.365606, 0.277443, -0.148094, 0.120743, 0.147984, 0.151471, 0.10794, 0.107189, 0.107934, 0.118086, 0.144991, 0.175193]"
CN1CCN(CP(=O)(N2CCOCC2)N2CCOCC2)CC1,"[-0.236591, -0.194854, -0.056967, -0.045193, -0.144769, -0.308198, 1.048853, -0.781831, -0.36521, -0.053176, 0.038402, -0.314325, 0.041107, -0.053927, -0.413573, -0.046516, 0.046474, -0.327467, 0.044315, -0.03742, -0.058159, -0.046521, 0.077636, 0.102207, 0.097133, 0.090213, 0.061277, 0.062124, 0.060558, 0.125431, 0.108662, 0.072936, 0.095129, 0.057879, 0.077757, 0.077004, 0.057378, 0.073029, 0.092306, 0.08433, 0.072116, 0.077253, 0.057854, 0.079239, 0.056236, 0.098174, 0.07285, 0.069605, 0.086629, 0.061537, 0.061064]"
CNCc1cccc(N2CC(C)CS2(=O)=O)c1,"[-0.183067, -0.386582, -0.036839, 0.09281, -0.167299, -0.072671, -0.181607, 0.201411, -0.337895, -0.05047, 0.085278, -0.363633, -0.342191, 1.186201, -0.595065, -0.591369, -0.23336, 0.093911, 0.062391, 0.096434, 0.239039, 0.079101, 0.067868, 0.110364, 0.10634, 0.123874, 0.076152, 0.092761, 0.06346, 0.117249, 0.113666, 0.112418, 0.160105, 0.151943, 0.109273]"
Cc1nc(CNC(=O)c2cc(F)c(F)cc2Cl)ccc1C(C)O,"[-0.402351, 0.272735, -0.419526, 0.211182, -0.044765, -0.405343, 0.542117, -0.571799, -0.079652, -0.196269, 0.179832, -0.131268, 0.203064, -0.126691, -0.25424, 0.142135, -0.075066, -0.19665, -0.076468, -0.079703, 0.277697, -0.41711, -0.568469, 0.122337, 0.130865, 0.128389, 0.085699, 0.101861, 0.315983, 0.158754, 0.161644, 0.125503, 0.102237, 0.053752, 0.122632, 0.117459, 0.11873, 0.370764]"
O=C1C(C)=C[C@@H](O)[C@]2([C@@H](C(C)C)C(=O)C[C@@H]2C)C1,"[-0.465189, 0.438884, 0.036586, -0.362504, -0.172425, 0.182362, -0.532315, 0.032033, -0.194279, 0.121944, -0.367998, -0.37172, 0.502875, -0.479236, -0.312945, 0.051393, -0.364686, -0.315857, 0.124487, 0.121292, 0.120459, 0.122443, 0.060174, 0.369876, 0.094082, 0.043899, 0.111336, 0.106421, 0.104348, 0.11507, 0.114084, 0.0997, 0.124316, 0.129279, 0.053549, 0.105327, 0.109315, 0.103671, 0.123107, 0.116842]"
CC1(C)CC(N(Cc2ccccc2)C(=O)c2cnccn2)C(C)(C)O1,"[-0.428675, 0.40345, -0.424544, -0.275683, 0.059079, -0.154592, -0.074831, 0.076913, -0.149971, -0.090101, -0.102379, -0.084838, -0.132516, 0.435715, -0.521484, 0.085744, 0.035116, -0.2741, 0.05029, 0.060173, -0.290527, 0.34128, -0.421045, -0.427388, -0.368648, 0.113269, 0.11912, 0.119914, 0.119128, 0.115786, 0.114558, 0.086073, 0.111042, 0.072852, 0.092387, 0.092516, 0.105328, 0.10491, 0.104069, 0.106963, 0.082517, 0.112023, 0.101251, 0.103197, 0.110106, 0.10647, 0.124936, 0.116777, 0.114407, 0.123959]"
O=C(Nc1nncs1)c1c[nH]c2c(Cl)cccc2c1=O,"[-0.532884, 0.56003, -0.390795, 0.302277, -0.306469, -0.18174, -0.048578, 0.042295, -0.277867, 0.14725, -0.243164, 0.145329, 0.056181, -0.093289, -0.122295, -0.083051, -0.083374, -0.090605, 0.404634, -0.492121, 0.323973, 0.150492, 0.125568, 0.307332, 0.134932, 0.123709, 0.12223]"
O=C(O)C(NC1CC1)c1ccc(Br)s1,"[-0.5341, 0.640662, -0.533033, -0.001917, -0.429414, 0.123626, -0.279418, -0.250043, -0.004326, -0.163692, -0.160288, 0.002554, -0.067722, 0.053408, 0.422093, 0.110827, 0.260536, 0.069846, 0.11135, 0.121362, 0.113277, 0.122373, 0.132382, 0.139658]"
Clc1ccc(C2=Nn3c(nnc3C3CC3)SC2)s1,"[-0.046012, 0.061251, -0.182736, -0.118387, -0.066667, 0.236801, -0.259408, 0.050067, 0.149034, -0.295069, -0.308327, 0.246535, -0.078883, -0.208956, -0.211507, 0.000239, -0.216104, 0.080991, 0.153458, 0.141138, 0.104059, 0.121491, 0.120012, 0.118329, 0.122458, 0.138204, 0.14799]"
COc1cc(CN(C)Cc2nnnn2C)ccc1SC,"[-0.133998, -0.187383, 0.225207, -0.291404, 0.110403, -0.078246, -0.134573, -0.232789, -0.119117, 0.223092, -0.315565, -0.096221, -0.174942, 0.123082, -0.246433, -0.168664, -0.113454, -0.05798, -0.08169, -0.347912, 0.099637, 0.098633, 0.110129, 0.12221, 0.077499, 0.061979, 0.104911, 0.082891, 0.103395, 0.11578, 0.096344, 0.147477, 0.125033, 0.132414, 0.106015, 0.11055, 0.138214, 0.141806, 0.123669]"
O=C(NC12CC3CC(C1)CC(C2)C3)/C=C/c1cc(OC)c(O)cc1,"[-0.569009, 0.563347, -0.47788, 0.296426, -0.245109, 0.050038, -0.195697, 0.052761, -0.240995, -0.195039, 0.048152, -0.241892, -0.194026, -0.285438, -0.045187, 0.086282, -0.274805, 0.152602, -0.187282, -0.13634, 0.222326, -0.479285, -0.24397, -0.141192, 0.296223, 0.095159, 0.079718, 0.047131, 0.070401, 0.069544, 0.045607, 0.083453, 0.082623, 0.069854, 0.070472, 0.046631, 0.079056, 0.094794, 0.075761, 0.068903, 0.123982, 0.110673, 0.126529, 0.098869, 0.098994, 0.110105, 0.399429, 0.129198, 0.108106]"
Cc1nc2c3cc(F)ccc3n(CCc3ccccc3)c2s1,"[-0.395722, 0.257326, -0.3665, 0.049741, -0.011176, -0.259612, 0.281805, -0.171348, -0.241432, -0.14882, 0.097326, -0.065057, -0.010242, -0.201891, 0.108014, -0.155634, -0.094862, -0.110199, -0.095334, -0.15869, 0.021498, -0.050592, 0.148921, 0.138543, 0.13841, 0.146463, 0.138578, 0.118808, 0.088934, 0.085752, 0.094205, 0.095677, 0.105875, 0.1044, 0.10399, 0.104601, 0.108242]"
CNCc1nc2c(C)c(Br)c(C)cc2o1,"[-0.181084, -0.379543, -0.094033, 0.401334, -0.444252, 0.064033, 0.079126, -0.357801, -0.034746, -0.111859, 0.134901, -0.372162, -0.257478, 0.184987, -0.228969, 0.070573, 0.095624, 0.096008, 0.256113, 0.11313, 0.079906, 0.123255, 0.123012, 0.12678, 0.120937, 0.121107, 0.125011, 0.146089]"
Cc1cn2nnc(C(=O)N3CCN(c4ccccc4)CC3)c2c(=O)[nH]1,"[-0.407368, 0.276521, -0.225617, 0.199164, -0.142149, -0.233648, 0.018349, 0.477994, -0.534293, -0.170544, -0.041878, -0.043028, -0.179365, 0.179721, -0.208718, -0.083048, -0.14551, -0.080344, -0.218457, -0.043137, -0.038621, -0.078095, 0.525551, -0.525886, -0.396731, 0.142251, 0.141749, 0.147407, 0.154714, 0.086207, 0.07959, 0.088978, 0.066243, 0.114879, 0.102736, 0.098968, 0.10274, 0.106104, 0.06972, 0.088922, 0.079961, 0.104641, 0.343326]"
O[C@@]12[C@@](C)([C@@H](C=NNC(=N)N)CC1)CCC(=NNC(=N)N)C2,"[-0.565196, 0.31952, 0.074165, -0.380554, -0.053256, 0.048349, -0.149464, -0.33654, 0.620746, -0.808135, -0.729938, -0.145365, -0.223957, -0.162532, -0.196788, 0.239022, -0.256564, -0.317136, 0.618451, -0.801574, -0.728947, -0.278719, 0.341852, 0.112548, 0.106047, 0.111403, 0.064072, 0.081476, 0.28749, 0.317792, 0.334494, 0.329013, 0.072149, 0.074867, 0.085818, 0.083723, 0.085275, 0.082529, 0.091144, 0.102791, 0.258966, 0.315924, 0.332033, 0.321764, 0.11857, 0.102672]"
CCOC(=O)c1sc2[nH]cc(C(=O)OCC)c(=O)c2c1C,"[-0.365807, 0.117679, -0.262631, 0.584202, -0.553786, -0.220861, 0.058162, 0.150487, -0.233171, 0.106531, -0.270952, 0.601833, -0.528411, -0.310322, 0.125568, -0.362793, 0.422449, -0.493642, -0.18651, 0.19229, -0.377379, 0.116911, 0.116494, 0.117313, 0.069354, 0.068992, 0.329673, 0.123845, 0.064365, 0.068216, 0.114045, 0.115736, 0.111911, 0.13406, 0.135693, 0.120456]"
Cc1cc(NCc2ccc(OC(F)F)c(Br)c2)nn1C,"[-0.385197, 0.188276, -0.435352, 0.315006, -0.407696, -0.010771, 0.088128, -0.129383, -0.170117, 0.207275, -0.345015, 0.592553, -0.218016, -0.231771, 0.014018, -0.086812, -0.169004, -0.474443, 0.153375, -0.235884, 0.123064, 0.139296, 0.124481, 0.150263, 0.273324, 0.060409, 0.083817, 0.11848, 0.142907, 0.040553, 0.131212, 0.112254, 0.131938, 0.108829]"
O=C(O[C@@H]1[C@@H]2O[C@@H](C=C2)CC/C=C\C1)/C=C/c1ncn(C)c1,"[-0.562058, 0.612244, -0.325152, 0.170151, 0.164786, -0.319628, 0.227134, -0.183814, -0.188706, -0.176758, -0.11172, -0.107734, -0.114656, -0.186671, -0.282484, -0.054876, 0.136388, -0.421514, 0.085435, 0.081861, -0.236223, -0.163781, 0.053707, 0.052769, 0.029079, 0.132283, 0.134176, 0.079141, 0.070325, 0.077967, 0.07463, 0.083984, 0.087143, 0.097415, 0.095018, 0.137436, 0.118331, 0.118958, 0.120693, 0.117541, 0.130887, 0.146291]"
CCc1cc(C(=O)O)c(NC(=O)CN2CC(C)CC(C)C2)s1,"[-0.317769, -0.102168, 0.046802, -0.198384, -0.187976, 0.663578, -0.562122, -0.550536, 0.177704, -0.414816, 0.57233, -0.554851, -0.184467, -0.176683, -0.057749, 0.070345, -0.365682, -0.192044, 0.066825, -0.363897, -0.065627, 0.022319, 0.104213, 0.105735, 0.10077, 0.095693, 0.084643, 0.139098, 0.421107, 0.318407, 0.113125, 0.095328, 0.052064, 0.044996, 0.053193, 0.104706, 0.106882, 0.101488, 0.070354, 0.076251, 0.049478, 0.103734, 0.100787, 0.104789, 0.052534, 0.075494]"
COC(=O)C1=C(C)C(c2ccccc2F)NC(=O)N1,"[-0.130309, -0.217763, 0.545226, -0.517953, 0.001976, 0.043505, -0.368743, 0.133248, -0.086003, -0.117605, -0.118916, -0.062673, -0.224996, 0.263209, -0.144387, -0.488983, 0.68797, -0.63427, -0.44562, 0.113167, 0.106771, 0.104334, 0.113615, 0.124433, 0.123826, 0.068535, 0.11204, 0.109564, 0.108838, 0.140866, 0.32678, 0.33032]"
C=CCn1nnc(S(=O)(=O)c2ccc(C)cc2)c1N,"[-0.315601, -0.052429, -0.027083, 0.023199, -0.134166, -0.19659, -0.23357, 1.068138, -0.600933, -0.581638, -0.115137, -0.065897, -0.156277, 0.189524, -0.383032, -0.15723, -0.075923, 0.330641, -0.636329, 0.13908, 0.143853, 0.102983, 0.095762, 0.097706, 0.119943, 0.120179, 0.122746, 0.127303, 0.122453, 0.11973, 0.117832, 0.339091, 0.351675]"
S(=O)(=O)(N)c1cc(F)c(SCC(C)C)c(C(=O)NCC)c1,"[1.230808, -0.584264, -0.580978, -0.823306, -0.07429, -0.20641, 0.283717, -0.146369, -0.065673, -0.088587, -0.174297, 0.12609, -0.365375, -0.365782, -0.034825, 0.521506, -0.533219, -0.422189, 0.090062, -0.365755, -0.120487, 0.364154, 0.364123, 0.159978, 0.114528, 0.104735, 0.038688, 0.106703, 0.111933, 0.104739, 0.106926, 0.107103, 0.101998, 0.299433, 0.080649, 0.060529, 0.108695, 0.111082, 0.119661, 0.133966]"
CC(=O)C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1,"[-0.471961, 0.528589, -0.498024, -0.170705, 0.052684, -0.132521, -0.205936, 0.177519, -0.100638, -0.222034, -0.226464, -0.208019, -0.115379, 0.058091, -0.140068, -0.205918, 0.17375, -0.100158, -0.221277, -0.226779, -0.204608, -0.117652, 0.144857, 0.138251, 0.153552, 0.094593, 0.109538, 0.105911, 0.08576, 0.101844, 0.108546, 0.108692, 0.103854, 0.087941, 0.11005, 0.098832, 0.110514, 0.106648, 0.088192, 0.099533, 0.106704, 0.101647, 0.10879, 0.088709, 0.109946, 0.104607]"
O=c1c2c(occ1C1C(C#N)=C(N)OC3=C1C(=O)CC(C)C3)cccc2,"[-0.485066, 0.39462, -0.131816, 0.243249, -0.153711, 0.093438, -0.143815, 0.042938, -0.268658, 0.30633, -0.488862, 0.443992, -0.653643, -0.223488, 0.277646, -0.231024, 0.464827, -0.47517, -0.293556, 0.105622, -0.366118, -0.25745, -0.207, -0.052582, -0.115975, -0.068406, 0.105993, 0.096108, 0.353989, 0.35721, 0.11525, 0.118648, 0.05278, 0.107885, 0.109919, 0.108004, 0.117513, 0.118019, 0.139747, 0.108726, 0.113794, 0.120093]"
NCc1nc2c(Cl)cc(Br)c(Cl)c2o1,"[-0.655326, -0.037233, 0.396894, -0.43889, 0.077585, 0.110896, -0.077134, -0.204419, 0.068577, -0.079204, 0.006151, -0.056205, 0.140015, -0.206349, 0.290524, 0.291033, 0.112359, 0.111959, 0.148769]"
Clc1ccc(C(C2CCC2)N2CCCNCC2)s1,"[-0.075326, 0.048141, -0.186056, -0.151305, -0.012849, 0.051333, -0.018992, -0.171749, -0.127869, -0.161412, -0.220283, -0.017209, -0.170959, 0.022261, -0.432237, -0.019587, -0.060044, 0.041169, 0.142489, 0.127376, 0.066675, 0.057931, 0.076108, 0.075306, 0.070972, 0.071437, 0.075206, 0.073953, 0.030676, 0.060159, 0.074708, 0.07911, 0.059656, 0.055838, 0.22453, 0.058162, 0.054537, 0.07273, 0.055414]"
CC(C)(C)OC(=O)N1CC(N)C1c1cnc2ccccn12,"[-0.433083, 0.448418, -0.435896, -0.423419, -0.353369, 0.677433, -0.576608, -0.280438, -0.075496, 0.174572, -0.698381, 0.037817, 0.001426, -0.050941, -0.474719, 0.286514, -0.199351, -0.071156, -0.17161, 0.005318, 0.014777, 0.125036, 0.121443, 0.122299, 0.126975, 0.126797, 0.123596, 0.120813, 0.121563, 0.122616, 0.093822, 0.087249, 0.03786, 0.287495, 0.29277, 0.077315, 0.119469, 0.139078, 0.109987, 0.125382, 0.116626]"
NCc1cscc1-c1cc(Br)cs1,"[-0.678503, 0.041057, 0.023232, -0.258219, 0.110629, -0.235744, 0.014018, 0.026625, -0.215302, 0.103807, -0.107366, -0.249786, 0.090486, 0.269659, 0.285526, 0.072589, 0.069935, 0.161851, 0.157101, 0.147, 0.171404]"
C#CC(=O)Nc1ccc(CN2CCNCC2)s1,"[-0.216051, -0.099138, 0.599507, -0.544676, -0.39118, 0.168378, -0.246736, -0.155781, 0.004006, -0.066126, -0.196968, -0.04177, 0.002746, -0.436721, 0.008108, -0.055076, -0.02287, 0.260524, 0.341385, 0.125558, 0.13056, 0.0783, 0.091978, 0.047025, 0.055128, 0.069897, 0.032117, 0.25017, 0.047991, 0.046639, 0.036068, 0.077007]"
CS(=O)(=O)c1cccc(CN2CCOCC2)c1F,"[-0.528243, 1.171569, -0.605411, -0.60997, -0.236502, -0.053994, -0.113129, -0.081091, -0.026367, -0.059086, -0.195876, -0.074958, 0.041379, -0.297302, 0.041686, -0.078942, 0.248503, -0.135976, 0.193897, 0.181506, 0.18204, 0.123626, 0.12014, 0.120315, 0.087757, 0.062376, 0.056949, 0.077769, 0.076126, 0.051119, 0.074504, 0.048766, 0.080021, 0.056801]"
O[C@](C=Cc1ccc(Cl)cc1)(Cn1cncn1)c1ccncc1,"[-0.54985, 0.29173, -0.203241, -0.112198, 0.090914, -0.117362, -0.157941, 0.157003, -0.142267, -0.157067, -0.11471, -0.12995, 0.147306, 0.084585, -0.431318, 0.143868, -0.333721, 0.042317, -0.172965, 0.103064, -0.35289, 0.097859, -0.187188, 0.379058, 0.121097, 0.10686, 0.119015, 0.129057, 0.129618, 0.113827, 0.109476, 0.12722, 0.129333, 0.121287, 0.122328, 0.090097, 0.086745, 0.119009]"
Fc1ccc(CCNC(=O)C2c3c(cccc3)C(=O)N(O)C2=O)cc1,"[-0.17024, 0.292106, -0.23026, -0.117888, 0.083951, -0.202001, 0.043521, -0.417799, 0.549121, -0.529648, -0.265797, 0.091239, -0.11082, -0.08364, -0.094362, -0.070036, -0.123604, 0.474089, -0.472378, -0.038339, -0.382105, 0.485482, -0.50415, -0.126239, -0.22855, 0.14023, 0.113773, 0.093825, 0.08939, 0.071914, 0.07707, 0.30419, 0.157097, 0.117984, 0.11069, 0.112648, 0.121471, 0.389389, 0.112454, 0.136226]"
[n+]1(C)c2n(cc1-c1ccc(C=NNC(=NC)N)cc1)cccc2,"[-0.00305, -0.220449, 0.233908, 0.077768, -0.174252, 0.116736, 0.012653, -0.119542, -0.134938, 0.0849, -0.056753, -0.095732, -0.263283, 0.513721, -0.463706, -0.148908, -0.739653, -0.115067, -0.116682, 0.027201, -0.135917, -0.018471, -0.196045, 0.132391, 0.134511, 0.137209, 0.180161, 0.117716, 0.119898, 0.098183, 0.28788, 0.08746, 0.0835, 0.084487, 0.331673, 0.324998, 0.111835, 0.117707, 0.139063, 0.14832, 0.138458, 0.160109]"
N#Cc1ccccc1-c1cccc(CO)c1Br,"[-0.439047, 0.275124, -0.000557, -0.097037, -0.087398, -0.061004, -0.130792, 0.047005, 0.015632, -0.124571, -0.084857, -0.128355, 0.023598, 0.081233, -0.528145, 0.014767, -0.102793, 0.124446, 0.113192, 0.114935, 0.123185, 0.116233, 0.11243, 0.111822, 0.083613, 0.054584, 0.372759]"
CCC(C)N(C)c1ncc(Br)cc1N,"[-0.320214, -0.133355, 0.172298, -0.39145, -0.232211, -0.213215, 0.206453, -0.324507, -0.02021, 0.075246, -0.132582, -0.227012, 0.208233, -0.630741, 0.098669, 0.098506, 0.09874, 0.065597, 0.07, 0.046935, 0.106886, 0.102993, 0.111765, 0.090073, 0.100774, 0.101072, 0.098797, 0.139538, 0.325953, 0.306966]"
COc1cn(CC(=O)NCC2CC3C=CC2C3)c(CO)cc1=O,"[-0.132736, -0.167389, 0.079607, -0.151772, -0.008983, -0.164544, 0.534993, -0.587362, -0.397763, -0.012569, -0.024093, -0.191164, 0.027591, -0.146353, -0.166084, -0.013571, -0.190326, 0.15515, 0.051882, -0.510509, -0.360889, 0.372345, -0.535274, 0.088509, 0.114671, 0.099871, 0.113813, 0.125808, 0.134546, 0.305253, 0.055438, 0.086827, 0.045008, 0.082628, 0.080609, 0.067728, 0.111991, 0.107787, 0.068119, 0.086597, 0.082945, 0.068732, 0.097333, 0.373692, 0.141908]"
CC(C)C(NC(=O)c1cnn2cc(CCO)cnc12)C(F)(F)F,"[-0.372878, 0.103295, -0.373414, -0.061861, -0.432487, 0.56454, -0.559504, -0.260069, 0.052857, -0.3261, 0.150866, -0.015256, 0.012399, -0.217265, 0.122278, -0.556277, 0.083398, -0.343547, 0.250915, 0.733047, -0.24495, -0.252843, -0.247198, 0.109175, 0.111516, 0.110906, 0.066845, 0.110607, 0.116475, 0.107009, 0.113102, 0.266357, 0.136082, 0.144826, 0.099344, 0.102255, 0.043604, 0.066525, 0.382232, 0.103192]"
C[C@]12CN3CCN(C[C@H](C3)[C@]13NC(=O)NC3=O)C2,"[-0.388593, 0.086919, -0.076447, -0.206175, -0.054796, -0.056482, -0.196606, -0.063422, -0.075776, -0.054133, 0.083703, -0.514507, 0.706081, -0.596374, -0.514715, 0.533321, -0.494604, -0.086569, 0.121916, 0.113917, 0.116642, 0.064539, 0.086673, 0.060805, 0.059596, 0.060308, 0.060108, 0.070411, 0.079411, 0.08153, 0.060548, 0.087606, 0.324889, 0.365657, 0.073162, 0.08146]"
O=C(OC(C)(C)C)N1C2=CC(=O)c3n[nH]c(C)c3C23C(C1)C3,"[-0.544152, 0.688691, -0.357295, 0.450495, -0.422386, -0.439737, -0.441613, -0.216893, 0.215655, -0.376573, 0.443933, -0.495128, 0.011716, -0.279582, -0.169414, 0.192676, -0.386383, -0.149398, 0.07004, -0.071635, -0.020179, -0.270083, 0.121524, 0.121474, 0.123682, 0.127578, 0.123485, 0.12858, 0.123829, 0.129594, 0.12768, 0.153642, 0.329701, 0.132868, 0.134227, 0.129001, 0.111148, 0.089153, 0.090155, 0.132439, 0.137487]"
COc1c(O)cc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1O,"[-0.123339, -0.195275, 0.002694, 0.241013, -0.471007, -0.273242, 0.042056, 0.274364, -0.383943, 0.469458, -0.514566, -0.270447, 0.255761, -0.429755, -0.034386, -0.20907, -0.135147, 0.281574, -0.469522, -0.404477, 0.286215, -0.180487, -0.309642, 0.239196, -0.480559, 0.097981, 0.098054, 0.098374, 0.39124, 0.141174, 0.157878, 0.386828, 0.095419, 0.10649, 0.092066, 0.418811, 0.160813, 0.13433, 0.413074]"
NCC#Cc1ccsc1CN1CCCC1CCCO,"[-0.683678, 0.118444, -0.142791, -0.149638, 0.07446, -0.154713, -0.198045, 0.07187, -0.020328, -0.06035, -0.211976, -0.022262, -0.133137, -0.171698, 0.135412, -0.186031, -0.175024, 0.129706, -0.567817, 0.287645, 0.285101, 0.081454, 0.085083, 0.130881, 0.154766, 0.085614, 0.066149, 0.051039, 0.049902, 0.070059, 0.077017, 0.073378, 0.08042, 0.027076, 0.072042, 0.071315, 0.067787, 0.073724, 0.03273, 0.058724, 0.365691]"
Cc1ccc(Br)nc1Br,"[-0.370594, 0.084448, -0.066648, -0.179189, 0.263623, -0.120923, -0.36431, 0.208831, -0.105456, 0.127379, 0.127196, 0.129592, 0.12578, 0.140269]"
O=C(O)C(O)CCCCCCC#C/C=C\C#Cc1ccco1,"[-0.564124, 0.619486, -0.551611, 0.12391, -0.545106, -0.199571, -0.117847, -0.121737, -0.130627, -0.118911, -0.086625, -0.058395, -0.145051, -0.037654, -0.076972, -0.027283, -0.184051, 0.246205, -0.215443, -0.202869, 0.048556, -0.159126, 0.43489, 0.084599, 0.384992, 0.088744, 0.090003, 0.0684, 0.071241, 0.066204, 0.068178, 0.069746, 0.066251, 0.076538, 0.072206, 0.101153, 0.099638, 0.116304, 0.125519, 0.153284, 0.147197, 0.119758]"
N#CC1(NCC(F)(F)F)CCN(Cc2ccccc2)C1,"[-0.446876, 0.23395, 0.222714, -0.41023, -0.204855, 0.766866, -0.25275, -0.249825, -0.265973, -0.230075, -0.025027, -0.194358, -0.077864, 0.083445, -0.153645, -0.094021, -0.107639, -0.095887, -0.136801, -0.107917, 0.271144, 0.125564, 0.134882, 0.108438, 0.107876, 0.068657, 0.088903, 0.056209, 0.082282, 0.102635, 0.102306, 0.101177, 0.102167, 0.102807, 0.09013, 0.101592]"
Fc1ccc(C(O)(Cc2nc(OC)nc(OC)c2)C)cc1,"[-0.170281, 0.295734, -0.233154, -0.096124, -0.026518, 0.372495, -0.561108, -0.27746, 0.373833, -0.541032, 0.581673, -0.230861, -0.124113, -0.560979, 0.474211, -0.217139, -0.122089, -0.410899, -0.446528, -0.102117, -0.235253, 0.140925, 0.114627, 0.379023, 0.109433, 0.115458, 0.10012, 0.109553, 0.101133, 0.107818, 0.100923, 0.100466, 0.152213, 0.125746, 0.125337, 0.122654, 0.112762, 0.139518]"
ClC1=CCN(S(=O)(=O)c2ccc(C)cc2)CC1,"[-0.161546, 0.148838, -0.211857, 0.022827, -0.306867, 1.08648, -0.558792, -0.559464, -0.122324, -0.081383, -0.155544, 0.180024, -0.381274, -0.155531, -0.079108, 0.002156, -0.200417, 0.142502, 0.062174, 0.09551, 0.119674, 0.119752, 0.12683, 0.122289, 0.122694, 0.119947, 0.11931, 0.06048, 0.09413, 0.11202, 0.116469]"
Nc1nc(C(F)(F)F)c(Br)nc1Br,"[-0.635259, 0.384892, -0.331534, -0.01753, 0.745653, -0.229207, -0.245559, -0.245494, 0.170149, -0.077226, -0.282839, 0.122639, -0.062896, 0.358937, 0.345272]"
O=C(OCN(C#N)c1nc(N(C)C)nc(N(C)C)n1)C,"[-0.527861, 0.696639, -0.32892, 0.155387, -0.177974, 0.397482, -0.497862, 0.524074, -0.575404, 0.523538, -0.084379, -0.216393, -0.212969, -0.583446, 0.525418, -0.077078, -0.217904, -0.215957, -0.582426, -0.505012, 0.103503, 0.098429, 0.10893, 0.110937, 0.100098, 0.109693, 0.102819, 0.108195, 0.101175, 0.109788, 0.111627, 0.109209, 0.115506, 0.100524, 0.159064, 0.160865, 0.170687]"
Cc1cccc(C(=O)N2CCC(C3=CCN(CC(N)=O)CC3)CC2)c1,"[-0.376435, 0.167638, -0.166554, -0.082127, -0.138367, -0.013688, 0.4695, -0.564054, -0.170014, -0.015854, -0.173076, 0.003783, 0.069778, -0.210761, -0.013278, -0.180057, -0.186102, 0.621591, -0.708244, -0.606677, -0.022506, -0.191966, -0.175034, -0.018063, -0.187431, 0.118619, 0.121317, 0.118649, 0.104786, 0.103081, 0.110527, 0.060752, 0.088584, 0.079941, 0.081174, 0.053525, 0.102119, 0.071754, 0.05334, 0.090452, 0.113854, 0.35812, 0.325903, 0.050635, 0.069921, 0.086759, 0.089348, 0.079414, 0.092793, 0.066104, 0.060282, 0.116243]"
CCN(CCC(=O)OC)C(=O)C#Cc1ccccc1,"[-0.357316, 0.020607, -0.166749, -0.002476, -0.317124, 0.635018, -0.537108, -0.26866, -0.126228, 0.540466, -0.564377, -0.224679, -0.03027, 0.114349, -0.124836, -0.094682, -0.088649, -0.091764, -0.125606, 0.112578, 0.115249, 0.111312, 0.077405, 0.073696, 0.090559, 0.080918, 0.129561, 0.137336, 0.101343, 0.109634, 0.103839, 0.11464, 0.112338, 0.107838, 0.111735, 0.120101]"
CC(=O)Nc1ccc2nc(C=Cc3ccc(N(C)C)cc3)c(=O)oc2c1,"[-0.480512, 0.646457, -0.587606, -0.426252, 0.263179, -0.212889, -0.116047, 0.085689, -0.321082, 0.121736, -0.195855, -0.063328, 0.046515, -0.09376, -0.210368, 0.19484, -0.07594, -0.225532, -0.224209, -0.211726, -0.108979, 0.530314, -0.497496, -0.229009, 0.223398, -0.30012, 0.159199, 0.16116, 0.148442, 0.314242, 0.129367, 0.126895, 0.111562, 0.100011, 0.110164, 0.113867, 0.114135, 0.094268, 0.10523, 0.104858, 0.09367, 0.112849, 0.113429, 0.111161, 0.144071]"
O=c1cc(CO)oc(C(Nc2ncccn2)c2ccc(F)cc2)c1O,"[-0.510751, 0.385271, -0.364074, 0.258759, 0.034443, -0.521099, -0.168065, 0.101469, 0.074048, -0.431774, 0.535025, -0.474373, 0.169219, -0.261029, 0.161105, -0.44324, 0.025496, -0.097179, -0.223694, 0.299819, -0.168232, -0.225412, -0.10462, 0.07134, -0.439454, 0.167284, 0.081182, 0.101844, 0.379389, 0.090728, 0.295404, 0.089927, 0.12835, 0.090915, 0.113434, 0.139387, 0.138453, 0.106808, 0.393899]"
Fc1c(F)c(F)c(C2CCCCN2)c(F)c1F,"[-0.09474, 0.099843, 0.061814, -0.099163, 0.161559, -0.109226, -0.160183, 0.170563, -0.177247, -0.114516, -0.15502, 0.014327, -0.454917, 0.150484, -0.115685, 0.062394, -0.100127, 0.043912, 0.089615, 0.08411, 0.065807, 0.069496, 0.072338, 0.067121, 0.067372, 0.055167, 0.2449]"
Cn1c(S(C)=O)nc2c(Cl)cc(Cl)cc2c1=O,"[-0.224534, -0.059304, 0.209506, 0.579385, -0.452831, -0.594582, -0.416558, 0.170422, 0.106326, -0.088111, -0.189782, 0.16679, -0.109492, -0.149436, -0.091389, 0.481868, -0.513154, 0.132765, 0.121922, 0.129064, 0.167504, 0.156604, 0.177363, 0.151008, 0.138645]"
Nc1nnnn1CC(=O)OCc1cccc(Br)c1,"[-0.648581, 0.459712, -0.419209, -0.064372, -0.185332, 0.000506, -0.188078, 0.597655, -0.50653, -0.283657, 0.027482, 0.085119, -0.145044, -0.061921, -0.141967, 0.12494, -0.137916, -0.18929, 0.366783, 0.346961, 0.140271, 0.154792, 0.089655, 0.091693, 0.117462, 0.112761, 0.126466, 0.129639]"
CCOc1cccc2cc(C(N)=O)c(=NCc3ccccc3)oc12,"[-0.375665, 0.114106, -0.237628, 0.16624, -0.209459, -0.101285, -0.153386, -0.012548, -0.068882, -0.170137, 0.623081, -0.692066, -0.564047, 0.380938, -0.406965, -0.015072, 0.089034, -0.162125, -0.099052, -0.122425, -0.097433, -0.147935, -0.206937, 0.137871, 0.108449, 0.122549, 0.121808, 0.055622, 0.073748, 0.126926, 0.113138, 0.115614, 0.136228, 0.344448, 0.353107, 0.086708, 0.06723, 0.107263, 0.099618, 0.099649, 0.100735, 0.098939]"
Cc1oc(-c2ccccc2)nc1CS(=O)(=O)c1ncccc1Cl,"[-0.403251, 0.232755, -0.216965, 0.342309, -0.005434, -0.120272, -0.094445, -0.089991, -0.097553, -0.105069, -0.455335, 0.097473, -0.332213, 1.068909, -0.553519, -0.581861, -0.009861, -0.275018, 0.09303, -0.09728, -0.097062, 0.1065, -0.068579, 0.145435, 0.131757, 0.143128, 0.113949, 0.108599, 0.104246, 0.110599, 0.113058, 0.171009, 0.143035, 0.102201, 0.134629, 0.141088]"
CC(C)(C)C(N)c1nc(-c2c(O)cccc2O)cs1,"[-0.397856, 0.232259, -0.381173, -0.380685, 0.096839, -0.67051, 0.14414, -0.370049, 0.232973, -0.199997, 0.317019, -0.481527, -0.307388, -0.029285, -0.306983, 0.314487, -0.485373, -0.268497, 0.022334, 0.104953, 0.114292, 0.107004, 0.108391, 0.105955, 0.112276, 0.104574, 0.098448, 0.107421, 0.0655, 0.280413, 0.28715, 0.401359, 0.126536, 0.104453, 0.126227, 0.399376, 0.164942]"
CC1(c2ccc3c(c2)CCCS3(=O)=O)CC(O)CCN1,"[-0.405205, 0.263801, 0.062811, -0.142191, -0.071331, -0.165061, 0.111642, -0.186191, -0.181094, -0.099299, -0.301287, 1.11503, -0.612596, -0.613679, -0.271687, 0.277868, -0.591311, -0.245122, 0.034549, -0.464537, 0.123112, 0.120776, 0.117198, 0.113968, 0.115683, 0.102928, 0.100573, 0.09699, 0.083604, 0.094095, 0.147456, 0.139935, 0.100313, 0.092979, 0.014611, 0.381589, 0.077582, 0.088091, 0.063047, 0.063102, 0.247263]"
S(=O)(=O)(CC(=O)OC)C[C@@]1(C)OO[C@@H]2[C@](O)(C)CC[C@H]1C2,"[1.156252, -0.571322, -0.573912, -0.47165, 0.64423, -0.509271, -0.259398, -0.124958, -0.405398, 0.320993, -0.44459, -0.191631, -0.153143, 0.103732, 0.336767, -0.583659, -0.4408, -0.234125, -0.131065, -0.055409, -0.218599, 0.187454, 0.18527, 0.113102, 0.106345, 0.107968, 0.139611, 0.159415, 0.135415, 0.128055, 0.131777, 0.057008, 0.386898, 0.118988, 0.119945, 0.126893, 0.081943, 0.090854, 0.077528, 0.075086, 0.074369, 0.113511, 0.089521]"
NC(C(=O)O)(c1cc(F)cc(F)c1)C(F)(F)F,"[-0.681751, -0.031481, 0.636901, -0.505161, -0.510096, 0.110945, -0.299417, 0.34313, -0.153195, -0.35542, 0.349162, -0.152329, -0.293851, 0.726021, -0.240497, -0.227596, -0.239701, 0.315787, 0.315083, 0.433818, 0.143545, 0.174397, 0.141706]"
O=C(N)c1c2c(n(C)c1)-c1nc(Nc3ccccc3)ncc1CC2(C)C,"[-0.591356, 0.636618, -0.704704, -0.188205, -0.039474, -0.021486, 0.093197, -0.224618, -0.10567, 0.212976, -0.492239, 0.519967, -0.401319, 0.248716, -0.216951, -0.084843, -0.139874, -0.077712, -0.204805, -0.43785, 0.080508, -0.051737, -0.208051, 0.218884, -0.388887, -0.381291, 0.346845, 0.34122, 0.109309, 0.120226, 0.114588, 0.130677, 0.310388, 0.117884, 0.104465, 0.101341, 0.104825, 0.106015, 0.094378, 0.088117, 0.094277, 0.103795, 0.113728, 0.116759, 0.106457, 0.115945, 0.108968]"
Cc1ccc(S(=O)(=O)c2cnn3c(=O)cc(C)[nH]c23)cc1,"[-0.382169, 0.187398, -0.152114, -0.074419, -0.122706, 1.083567, -0.606196, -0.571249, -0.346248, 0.052552, -0.271362, -0.002442, 0.524969, -0.515307, -0.427296, 0.363202, -0.413112, -0.342117, 0.30172, -0.075503, -0.152447, 0.123002, 0.124505, 0.12804, 0.120505, 0.121473, 0.138711, 0.168599, 0.149344, 0.145286, 0.14678, 0.339073, 0.115917, 0.120048]"
Cc1cc(C)c(-c2cc(CN)c(C)n2C2CC2)c(C)c1,"[-0.37118, 0.167211, -0.24876, 0.132697, -0.377333, -0.089133, 0.102484, -0.319487, -0.094742, 0.064204, -0.707837, 0.103008, -0.375363, -0.07205, 0.09731, -0.25652, -0.242554, 0.13627, -0.370907, -0.248649, 0.11484, 0.115425, 0.114838, 0.10835, 0.118842, 0.115064, 0.116604, 0.132309, 0.065826, 0.053708, 0.284766, 0.274534, 0.114377, 0.11359, 0.127676, 0.066595, 0.117099, 0.125544, 0.122164, 0.117741, 0.116796, 0.114199, 0.112783, 0.107663]"
O=C1OCC(Cc2[n+](C)cn(Cc3ccccc3)c2)N1CC,"[-0.545124, 0.656836, -0.311445, 0.012337, 0.100257, -0.246172, 0.131175, 0.061172, -0.241591, 0.039969, 0.074512, -0.08156, 0.060242, -0.150666, -0.082072, -0.085454, -0.081614, -0.14689, -0.141895, -0.260081, 0.048059, -0.358655, 0.072418, 0.091973, 0.071964, 0.130247, 0.117697, 0.144199, 0.152077, 0.140268, 0.168283, 0.118755, 0.122385, 0.111278, 0.11351, 0.113751, 0.113499, 0.111077, 0.165373, 0.067405, 0.079115, 0.114842, 0.120337, 0.108208]"
O=C(O)Cc1csc(-c2c(-c3ccco3)[nH]c3ccccc23)n1,"[-0.564059, 0.714178, -0.561922, -0.329593, 0.243766, -0.269382, 0.040561, 0.2062, -0.143294, 0.102235, 0.146692, -0.228264, -0.200414, 0.037502, -0.133004, -0.313478, 0.177361, -0.203494, -0.099751, -0.12596, -0.129951, -0.010392, -0.398199, 0.423168, 0.145814, 0.144427, 0.164054, 0.146879, 0.14491, 0.11813, 0.318953, 0.122745, 0.100173, 0.103941, 0.109466]"
O=C1C2(OC2)C2(C)C3(OC13)C(O)C1C2C(O)C(C)(C)C1,"[-0.419585, 0.406158, 0.082218, -0.264545, -0.079172, 0.031267, -0.376849, 0.136123, -0.278144, -0.045495, 0.192483, -0.562029, -0.078209, -0.098686, 0.178946, -0.550122, 0.171852, -0.392708, -0.384936, -0.21172, 0.11177, 0.11799, 0.123699, 0.118862, 0.121845, 0.132619, 0.056883, 0.377252, 0.071258, 0.092583, 0.029547, 0.371025, 0.107762, 0.106, 0.109699, 0.114609, 0.109192, 0.099259, 0.08821, 0.08309]"
C[C@]1(C(=O)O)C=C[C@@H](Cc2ccccc2)N1C(=O)c1ccccc1,"[-0.400141, 0.166922, 0.627393, -0.551789, -0.535042, -0.17078, -0.129529, 0.140469, -0.227631, 0.111491, -0.162849, -0.099585, -0.11755, -0.099121, -0.152778, -0.241428, 0.50094, -0.573344, -0.035697, -0.114835, -0.088391, -0.089748, -0.086296, -0.122342, 0.127829, 0.133182, 0.129539, 0.434518, 0.143749, 0.137788, 0.060132, 0.091682, 0.09867, 0.112286, 0.105799, 0.107955, 0.105689, 0.08155, 0.118052, 0.114863, 0.111238, 0.113823, 0.123316]"
CC(C)=CCN1CCn2c(=S)[nH]c3cc(Cl)c4c(c23)[C@H]1CC4,"[-0.374346, 0.196881, -0.381361, -0.243029, -0.027644, -0.239413, -0.045324, -0.028687, -0.085875, 0.355374, -0.603195, -0.328734, 0.166683, -0.256173, 0.100689, -0.127394, -0.005771, -0.04761, 0.046942, 0.100173, -0.170905, -0.148947, 0.117109, 0.118694, 0.108651, 0.113974, 0.113833, 0.114357, 0.092365, 0.070129, 0.074069, 0.089998, 0.067898, 0.089199, 0.08828, 0.343158, 0.147993, 0.035813, 0.093448, 0.087986, 0.092008, 0.088705]"
CCS(=O)(=O)N(CCNC)c1c(C)cccc1C,"[-0.307413, -0.251087, 1.16068, -0.575388, -0.593656, -0.336305, -0.027588, -0.02203, -0.39036, -0.177867, 0.044774, 0.102, -0.370963, -0.171091, -0.09121, -0.168104, 0.104706, -0.375033, 0.122604, 0.118055, 0.101546, 0.152517, 0.134987, 0.091131, 0.063891, 0.051966, 0.081327, 0.241128, 0.092159, 0.092298, 0.067062, 0.118766, 0.104847, 0.122886, 0.109572, 0.104934, 0.107623, 0.118378, 0.132042, 0.116216]"
Cc1cc(-c2nc3c(s2)C(O)CNC3)c(C)o1,"[-0.402727, 0.273408, -0.301114, -0.121837, 0.191484, -0.402418, 0.160204, -0.118858, 0.004742, 0.228613, -0.568487, -0.060904, -0.424836, -0.030319, 0.266989, -0.409808, -0.210236, 0.131944, 0.13212, 0.140469, 0.151934, 0.037875, 0.377808, 0.079319, 0.053251, 0.25691, 0.061657, 0.088332, 0.13417, 0.147347, 0.132968]"
Cn1c(CNc2ccccn2)c(C#N)c2ccccc12,"[-0.216097, -0.008712, 0.131385, -0.037812, -0.414508, 0.387245, -0.263186, -0.01696, -0.211736, 0.114925, -0.46523, -0.165732, 0.324984, -0.519636, -0.004687, -0.131939, -0.118416, -0.099868, -0.185158, 0.107821, 0.131415, 0.132163, 0.125672, 0.090849, 0.100017, 0.285537, 0.134212, 0.118452, 0.120072, 0.085777, 0.116415, 0.110187, 0.113096, 0.129453]"
O=C1C(C)=C(CO)[C@]2(C)[C@H]([C@@](CO)(C)CCC2)C1,"[-0.487914, 0.458897, -0.049852, -0.359826, -0.001527, 0.083824, -0.527037, 0.124474, -0.385359, -0.058761, 0.115223, 0.060135, -0.545263, -0.385922, -0.179566, -0.119072, -0.178065, -0.294966, 0.113725, 0.113638, 0.118237, 0.057726, 0.08518, 0.36646, 0.117588, 0.112475, 0.107717, 0.052366, 0.043579, 0.072404, 0.369422, 0.102663, 0.111055, 0.11253, 0.07414, 0.075152, 0.073681, 0.067791, 0.070532, 0.080937, 0.115779, 0.115801]"
CCn1nc2c3cc(-c4ccc(C(C)C)cc4)nn3ccn2c1=O,"[-0.350254, 0.028416, -0.018369, -0.355776, 0.216554, 0.055138, -0.285917, 0.160023, 0.02708, -0.112463, -0.157918, 0.083084, 0.084803, -0.358569, -0.359127, -0.144072, -0.123349, -0.340939, 0.19085, -0.107379, -0.026235, -0.126605, 0.516449, -0.565391, 0.113155, 0.111737, 0.115996, 0.080718, 0.090914, 0.160264, 0.105589, 0.107702, 0.051895, 0.105002, 0.103902, 0.103753, 0.103893, 0.104517, 0.105387, 0.106941, 0.10857, 0.150571, 0.139463]"
Clc1ccc(CN(C(=O)/C=C/C(Cl)C)CCOC)cc1,"[-0.150392, 0.148464, -0.147523, -0.124991, 0.069006, -0.070434, -0.166673, 0.52025, -0.552339, -0.208622, -0.105146, 0.188234, -0.208318, -0.385264, -0.066036, 0.036706, -0.247459, -0.13408, -0.120169, -0.157335, 0.123172, 0.11185, 0.099604, 0.072187, 0.13073, 0.110789, 0.074579, 0.120286, 0.124962, 0.124874, 0.090825, 0.087867, 0.059508, 0.056342, 0.09896, 0.079034, 0.077859, 0.109464, 0.129229]"
S1C(c2ccc(F)cc2)(c2c(=O)c(=O)c2OC)SCCC1,"[-0.125167, 0.099369, 0.021442, -0.089779, -0.224491, 0.306577, -0.170044, -0.223752, -0.092934, -0.128064, 0.31095, -0.40823, 0.259888, -0.368993, 0.154779, -0.103078, -0.139635, -0.125607, -0.134884, -0.119657, -0.137839, 0.095293, 0.139752, 0.139392, 0.097418, 0.116543, 0.117647, 0.117433, 0.094647, 0.124693, 0.083479, 0.090493, 0.125844, 0.096517]"
O=C(Nc1nccn1Cc1ccc(Br)cc1)c1ccoc1,"[-0.536368, 0.557351, -0.456507, 0.403654, -0.487368, -0.036915, -0.1459, -0.036618, -0.069205, 0.071912, -0.121427, -0.137118, 0.113446, -0.1484, -0.135892, -0.109583, -0.13942, -0.220202, 0.038547, -0.115561, 0.04862, 0.324252, 0.118099, 0.131434, 0.105144, 0.103919, 0.115823, 0.123694, 0.124313, 0.116403, 0.14895, 0.122412, 0.12851]"
CCc1nnsc1C(=O)N1CCC(C(N)=O)(c2ccccc2)CC1,"[-0.31721, -0.126439, 0.157547, -0.144227, -0.171123, 0.170172, -0.1683, 0.499425, -0.545066, -0.175577, -0.026171, -0.184846, -0.014429, 0.59042, -0.704857, -0.564651, 0.057412, -0.15058, -0.093214, -0.107282, -0.086988, -0.147637, -0.191885, -0.002698, 0.101876, 0.107939, 0.109821, 0.100632, 0.099374, 0.0728, 0.078185, 0.090207, 0.100796, 0.351336, 0.338963, 0.105971, 0.105067, 0.106594, 0.104781, 0.109359, 0.099977, 0.100979, 0.067469, 0.096082]"
CN1CCc2c(c(NCCc3ccccc3)nc3[nH]nc(N)c23)C1,"[-0.221938, -0.189522, -0.023847, -0.191264, 0.123448, -0.1586, 0.355089, -0.38968, 0.037624, -0.204181, 0.114437, -0.153458, -0.093344, -0.11719, -0.097314, -0.163273, -0.488686, 0.311901, -0.21322, -0.419168, 0.355049, -0.677472, -0.261629, -0.046749, 0.098605, 0.100839, 0.077237, 0.068018, 0.070171, 0.08992, 0.100847, 0.275688, 0.070112, 0.069645, 0.092951, 0.085268, 0.102115, 0.101929, 0.100558, 0.100803, 0.103949, 0.311062, 0.33646, 0.316258, 0.073869, 0.066684]"
COc1cc(N=C(O)P(=O)(O)O)cc(OC)c1OC,"[-0.129466, -0.197491, 0.192925, -0.354352, 0.268324, -0.422685, 0.218607, -0.442536, 1.298218, -0.779895, -0.657019, -0.675671, -0.363848, 0.195109, -0.1873, -0.131839, -0.011029, -0.212698, -0.142189, 0.099157, 0.09673, 0.102232, 0.148906, 0.423044, 0.439316, 0.468911, 0.143046, 0.104798, 0.114002, 0.104691, 0.106824, 0.090569, 0.092613]"
Cn1nc(C(F)(F)F)c(CO)c1Sc1ccc(F)cc1,"[-0.247603, 0.210781, -0.290263, -0.092664, 0.767093, -0.252076, -0.261015, -0.247117, -0.061402, 0.102683, -0.522804, -0.013719, -0.074895, 0.035595, -0.100805, -0.215724, 0.302505, -0.163418, -0.213468, -0.099467, 0.141725, 0.119091, 0.124479, 0.076332, 0.060445, 0.380982, 0.120034, 0.146767, 0.147945, 0.119982]"
CCN(c1ccc(NC(=O)CCN)cn1)C(C)(C)C,"[-0.351591, 0.038325, -0.319271, 0.32084, -0.190279, -0.148548, 0.193752, -0.435665, 0.585201, -0.526963, -0.324006, 0.096724, -0.694382, -0.007905, -0.358284, 0.352231, -0.411559, -0.406632, -0.405863, 0.103913, 0.102562, 0.105854, 0.065073, 0.043451, 0.125907, 0.120544, 0.313488, 0.11358, 0.113773, 0.061358, 0.061632, 0.278106, 0.278285, 0.101797, 0.109622, 0.110681, 0.113493, 0.107464, 0.109882, 0.11322, 0.111586, 0.117082, 0.11152]"
O=C(O)C(c1cccc(Br)n1)C1CC1,"[-0.558694, 0.682639, -0.540873, -0.199212, 0.270306, -0.180225, -0.008508, -0.192264, 0.270795, -0.146546, -0.392972, -0.012092, -0.235425, -0.230001, 0.420259, 0.122762, 0.124004, 0.117629, 0.138908, 0.084858, 0.113513, 0.117418, 0.113504, 0.120218]"
Cc1ccc2c(c1)sc(C)[n+]2CCCS(=O)(=O)O,"[-0.382812, 0.189101, -0.116606, -0.147987, 0.105805, -0.014809, -0.169439, 0.150383, 0.235978, -0.421897, 0.009534, -0.025628, -0.134893, -0.308519, 1.317479, -0.600478, -0.597638, -0.631655, 0.130881, 0.132906, 0.134948, 0.133123, 0.132397, 0.141245, 0.173916, 0.178644, 0.17589, 0.110687, 0.109388, 0.097224, 0.106753, 0.158192, 0.166575, 0.461315]"
Cc1ccn(C(=O)c2ccnn2C)c(=NC(=O)c2ccnn2C)c1,"[-0.385452, 0.245172, -0.240369, 0.061485, -0.172946, 0.532176, -0.394076, -0.056911, -0.229078, -0.013118, -0.303149, 0.220525, -0.250988, 0.417142, -0.589639, 0.540108, -0.541725, -0.035292, -0.231517, -0.028948, -0.322867, 0.219414, -0.253758, -0.294603, 0.132126, 0.134778, 0.134509, 0.139822, 0.119324, 0.155958, 0.12925, 0.138506, 0.123366, 0.114824, 0.143996, 0.122406, 0.122701, 0.127567, 0.121965, 0.147314]"
CC1CCCCC1NC(=O)c1snc(C#N)c1N,"[-0.35914, 0.023774, -0.153933, -0.123358, -0.113451, -0.180868, 0.144151, -0.448053, 0.549529, -0.553244, -0.291572, 0.239158, -0.333032, 0.107145, 0.274473, -0.397268, 0.255766, -0.596923, 0.106167, 0.105428, 0.106773, 0.051791, 0.063233, 0.073704, 0.063612, 0.06696, 0.062729, 0.069152, 0.081991, 0.0789, 0.062172, 0.287548, 0.339211, 0.337476]"
CC(C)C(C)NC1CCS(=O)(=O)c2ccc(F)cc21,"[-0.357535, 0.072084, -0.366613, 0.157795, -0.382406, -0.471899, 0.109237, -0.155905, -0.297525, 1.112242, -0.616398, -0.612647, -0.16853, -0.034108, -0.230227, 0.330841, -0.157009, -0.269752, 0.079743, 0.103928, 0.105424, 0.104806, 0.054623, 0.102125, 0.113193, 0.10816, 0.024976, 0.110203, 0.110771, 0.109017, 0.236818, 0.073997, 0.097155, 0.102405, 0.152636, 0.146643, 0.124473, 0.152498, 0.124759]"
N#CC(C(=O)c1nn(-c2ccccc2F)c2c1CCC2)c1ccccn1,"[-0.446851, 0.317421, -0.188655, 0.444575, -0.408572, -0.010668, -0.307086, 0.129269, 0.022012, -0.136518, -0.106122, -0.05797, -0.2155, 0.24269, -0.134114, 0.084379, -0.06828, -0.14389, -0.100299, -0.170195, 0.243759, -0.173564, -0.027327, -0.148304, 0.100523, -0.37429, 0.138701, 0.13151, 0.115794, 0.115956, 0.14867, 0.091942, 0.087601, 0.080705, 0.079069, 0.091148, 0.096346, 0.13312, 0.11428, 0.121411, 0.087324]"
CC1=c2ccccc2=NC1C(=O)CN1CCOCC1,"[-0.376154, 0.136595, -0.07276, -0.101971, -0.115062, -0.055578, -0.175743, 0.24568, -0.459633, -0.041595, 0.484103, -0.426235, -0.165563, -0.193798, -0.079502, 0.044065, -0.300875, 0.04371, -0.077942, 0.134937, 0.129419, 0.122423, 0.107674, 0.106947, 0.109318, 0.120863, 0.127394, 0.112585, 0.092526, 0.084204, 0.054089, 0.07492, 0.050271, 0.073122, 0.049902, 0.057208, 0.080459]"
OC1CC2CCN3Cc4cc5c(cc4C(C1O)C23)OCO5,"[-0.58279, 0.190237, -0.238234, 0.000621, -0.171289, -0.026651, -0.232045, -0.05356, 0.015737, -0.257221, 0.147854, 0.147606, -0.247127, 0.039606, -0.105684, 0.175389, -0.560015, 0.056465, -0.260345, 0.221738, -0.259155, 0.372604, 0.036731, 0.082794, 0.085518, 0.054802, 0.078115, 0.075913, 0.057933, 0.045657, 0.062954, 0.081472, 0.135037, 0.132692, 0.07644, 0.04159, 0.37618, 0.05597, 0.071633, 0.074829]"
O=C1O[C@@H]2C3=C(C)C(=O)C=C[C@]3(C)C[C@H](O)[C@H]2[C@@H]1C,"[-0.508031, 0.580282, -0.289084, 0.136326, -0.023936, -0.009145, -0.350416, 0.426667, -0.484873, -0.243698, -0.063831, 0.155532, -0.376093, -0.264184, 0.233625, -0.550595, -0.126301, -0.073019, -0.339941, 0.063437, 0.11041, 0.118444, 0.119545, 0.133018, 0.10727, 0.113739, 0.122632, 0.12256, 0.097169, 0.099523, 0.034901, 0.376312, 0.096366, 0.108417, 0.11405, 0.11949, 0.113432]"
CCCCCCCn1nnc(C2=CCCN(C)C2)n1,"[-0.32971, -0.07427, -0.132378, -0.12822, -0.123886, -0.152091, -0.065522, 0.262183, -0.14611, -0.290862, 0.24915, -0.029238, -0.093499, -0.155462, -0.029479, -0.186454, -0.223506, -0.054934, -0.354947, 0.095558, 0.099984, 0.097448, 0.0635, 0.062531, 0.063858, 0.070147, 0.06069, 0.068626, 0.071485, 0.071384, 0.083145, 0.087642, 0.110309, 0.102008, 0.100653, 0.085947, 0.093975, 0.066463, 0.068562, 0.101422, 0.097659, 0.073497, 0.076924, 0.085823]"
S(C(=NC)NC)[C@@H]1C(=O)N(c2ccccc2)C(=O)C1,"[-0.164426, 0.325813, -0.395511, -0.152831, -0.346927, -0.164042, -0.081115, 0.522186, -0.478573, -0.253479, 0.198562, -0.173956, -0.083685, -0.104749, -0.081803, -0.173975, 0.561217, -0.494464, -0.309402, 0.089354, 0.091191, 0.086274, 0.28304, 0.096708, 0.095187, 0.113155, 0.130016, 0.129451, 0.108511, 0.105078, 0.105334, 0.128603, 0.13999, 0.149271]"
COC(=O)c1c(C(F)(F)F)nc2sc(C)cn12,"[-0.128597, -0.243641, 0.548032, -0.502931, -0.071791, -0.029809, 0.768258, -0.250795, -0.250506, -0.236065, -0.391906, 0.225155, 0.050147, 0.071808, -0.356256, -0.108338, 0.012961, 0.112132, 0.107987, 0.108576, 0.134863, 0.134261, 0.144275, 0.15218]"
Clc1c(C(O)(c2ncccc2)c2cncnc2)cccc1,"[-0.093151, 0.111835, -0.038794, 0.238752, -0.545827, 0.158221, -0.323678, 0.089585, -0.153431, -0.039757, -0.16887, -0.084292, 0.111506, -0.373353, 0.249889, -0.375303, 0.110607, -0.106591, -0.101063, -0.078546, -0.161445, 0.386932, 0.089121, 0.120041, 0.114668, 0.123775, 0.096567, 0.080988, 0.092668, 0.122994, 0.105765, 0.111569, 0.128618]"
Cc1sc2c(C3CCN(C(=O)C4CC4C)CC3)nc(C)n2c1C,"[-0.342374, -0.016236, -0.020901, -0.03054, 0.087704, 0.004564, -0.182203, -0.021013, -0.199651, 0.506248, -0.567757, -0.183508, -0.261052, 0.045182, -0.340701, -0.026767, -0.186205, -0.503498, 0.332698, -0.412517, -0.099328, 0.152144, -0.375942, 0.130134, 0.127204, 0.126579, 0.071253, 0.091415, 0.079156, 0.085633, 0.069121, 0.107468, 0.1194, 0.116958, 0.082172, 0.103947, 0.105654, 0.105907, 0.077564, 0.073294, 0.091422, 0.073788, 0.129188, 0.145702, 0.129185, 0.13392, 0.13249, 0.133098]"
CCc1c(C)nc2ncnn2c1Sc1ccc(NC(C)=O)cc1,"[-0.324585, -0.101902, -0.064976, 0.323272, -0.408832, -0.433625, 0.416352, -0.494411, 0.186943, -0.327851, 0.073903, 0.104781, -0.084208, 0.044607, -0.103478, -0.180034, 0.246867, -0.446177, 0.644733, -0.478472, -0.593887, -0.183687, -0.091656, 0.105263, 0.106685, 0.111542, 0.072965, 0.087938, 0.138107, 0.142037, 0.135299, 0.125251, 0.113379, 0.120562, 0.323746, 0.15675, 0.141419, 0.158293, 0.128125, 0.108961]"
O=C1N(C(C(=O)NCc2ccccc2)C)C(=O)CC1C,"[-0.489934, 0.514274, -0.267635, 0.072606, 0.506441, -0.534578, -0.41773, -0.01179, 0.068673, -0.137283, -0.09236, -0.109035, -0.096982, -0.160077, -0.378411, 0.559421, -0.524483, -0.30148, -0.037723, -0.34375, 0.092765, 0.299946, 0.080041, 0.096677, 0.110126, 0.104759, 0.102905, 0.103476, 0.104509, 0.124327, 0.118829, 0.128691, 0.135591, 0.137264, 0.099739, 0.116258, 0.112982, 0.112948]"
Cc1ccc(C)c(C(=O)C(C)n2cc(Br)cn2)c1,"[-0.373834, 0.154174, -0.151521, -0.155213, 0.132308, -0.378841, -0.083017, 0.419669, -0.440463, 0.029023, -0.381022, 0.151854, -0.134788, -0.008393, -0.088937, -0.065174, -0.271837, -0.16304, 0.117628, 0.121015, 0.120624, 0.109096, 0.109818, 0.124932, 0.122195, 0.117651, 0.095259, 0.128592, 0.133632, 0.116775, 0.150983, 0.13695, 0.103902]"
CC1=CC(=O)N2C(=Cc3ccc(Br)cc3)C(=O)N=C2N1,"[-0.419079, 0.364629, -0.422063, 0.558185, -0.521639, -0.213072, 0.033916, -0.121384, 0.10321, -0.118538, -0.137576, 0.116503, -0.145548, -0.136306, -0.099351, 0.523619, -0.482935, -0.622481, 0.512882, -0.36618, 0.147474, 0.146837, 0.152369, 0.166463, 0.134762, 0.118291, 0.125752, 0.125877, 0.117996, 0.357387]"
O=C1c2c(c(C(C)C)cc(O)c2C=O)C(=O)C(C)=C1O,"[-0.391339, 0.372303, -0.055689, -0.142414, 0.122774, 0.064433, -0.360023, -0.351704, -0.284172, 0.320565, -0.474088, -0.119146, 0.372919, -0.413341, 0.401675, -0.435232, -0.098782, -0.343528, 0.164866, -0.426846, 0.074005, 0.112585, 0.099582, 0.105625, 0.104005, 0.110907, 0.104559, 0.135547, 0.408945, 0.043655, 0.117197, 0.133372, 0.129287, 0.397498]"
CN(C)c1ncc(OC2CC2)cc1S(N)(=O)=O,"[-0.216946, -0.170011, -0.214861, 0.302506, -0.333978, -0.019786, 0.21615, -0.238985, 0.156893, -0.26342, -0.272524, -0.137756, -0.190735, 1.242762, -0.784537, -0.598007, -0.593176, 0.082188, 0.105786, 0.106243, 0.07892, 0.106815, 0.104615, 0.102967, 0.072112, 0.121206, 0.134557, 0.125284, 0.131108, 0.134578, 0.358351, 0.351678]"
CC1COCC(C)N1C(=O)c1sccc1SC(F)F,"[-0.390088, 0.139796, 0.007078, -0.284274, 0.012232, 0.141422, -0.392792, -0.215869, 0.487677, -0.544892, -0.130426, 0.137251, -0.178167, -0.144992, 0.039716, -0.158845, 0.410067, -0.192063, -0.206328, 0.121123, 0.111108, 0.117956, 0.040488, 0.05673, 0.090094, 0.057736, 0.073007, 0.076746, 0.12082, 0.119176, 0.106126, 0.160833, 0.136692, 0.074859]"
Nc1nc2c(ncn2COCOC(CO)CO)c(=O)[nH]1,"[-0.679672, 0.616192, -0.571585, 0.282495, -0.117134, -0.373464, 0.113854, -0.103494, 0.151711, -0.319563, 0.221699, -0.31928, 0.113009, 0.053859, -0.566939, 0.067601, -0.5217, 0.533001, -0.567225, -0.472604, 0.356154, 0.348254, 0.12235, 0.091471, 0.079925, 0.055217, 0.050254, 0.053796, 0.045175, 0.063876, 0.353476, 0.058396, 0.051278, 0.384394, 0.345221]"
Clc1ccc(C2=CC(COC(=O)C(C)(C)C)COC2=O)cc1,"[-0.141057, 0.157775, -0.159335, -0.114094, 0.06979, -0.111565, -0.080782, -0.048039, 0.040324, -0.286832, 0.572258, -0.524278, 0.140605, -0.374364, -0.373453, -0.375514, 0.036383, -0.289212, 0.579578, -0.516991, -0.102252, -0.153986, 0.129118, 0.113769, 0.119754, 0.097152, 0.082287, 0.076306, 0.111862, 0.115993, 0.120026, 0.109468, 0.118956, 0.115111, 0.111927, 0.112078, 0.113795, 0.070771, 0.089169, 0.117953, 0.129544]"
CCN(CC)S(=O)(=O)NC(=O)Cc1c(F)cccc1F,"[-0.364454, 0.039879, -0.310753, 0.046258, -0.363014, 1.25534, -0.548012, -0.576379, -0.597275, 0.62344, -0.518884, -0.277178, -0.122666, 0.272902, -0.146277, -0.254892, -0.028993, -0.255313, 0.269467, -0.147156, 0.11635, 0.112097, 0.103468, 0.080328, 0.07732, 0.069549, 0.082703, 0.108433, 0.11521, 0.115086, 0.349331, 0.126151, 0.145989, 0.144363, 0.116155, 0.141431]"
ClCCN(P1(O)=NCC(OO)CO1)CCCl,"[-0.199624, -0.048521, -0.019933, -0.395246, 1.219569, -0.653212, -0.811588, 0.025236, 0.092713, -0.147029, -0.399936, 0.045299, -0.422683, 0.00328, -0.054911, -0.195158, 0.114907, 0.104105, 0.079457, 0.089126, 0.436086, 0.056636, 0.067464, 0.070005, 0.382963, 0.077169, 0.083941, 0.103237, 0.086102, 0.101749, 0.108796]"
Cc1nnc(N2CCC[C@@H](C)[C@H]2C)c(C(=N)N)c1C,"[-0.387428, 0.157827, -0.225164, -0.257798, 0.255537, -0.158524, -0.020683, -0.139716, -0.154717, 0.027356, -0.360414, 0.138524, -0.386204, -0.186223, 0.540078, -0.759424, -0.698166, 0.092035, -0.363115, 0.119595, 0.123045, 0.120089, 0.066895, 0.061823, 0.0704, 0.081495, 0.072325, 0.071056, 0.056879, 0.106907, 0.103423, 0.105852, 0.047859, 0.11292, 0.112652, 0.109217, 0.313994, 0.334394, 0.327032, 0.124767, 0.124144, 0.119457]"
Cc1cc(F)c(F)c(C(=O)N2CCN(C)CC2)c1Cl,"[-0.371564, 0.125391, -0.250202, 0.185903, -0.130808, 0.15762, -0.114584, -0.183281, 0.487783, -0.540209, -0.173581, -0.052493, -0.056331, -0.179073, -0.228868, -0.053613, -0.040574, 0.061112, -0.079975, 0.123237, 0.129588, 0.125003, 0.154294, 0.081496, 0.083491, 0.052956, 0.086082, 0.077721, 0.099343, 0.101504, 0.083008, 0.05736, 0.101236, 0.081031]"
Cc1ccc(C(=O)Nc2ncn(C3CC(O)C(CO)O3)c(=O)n2)cc1,"[-0.377839, 0.168804, -0.155836, -0.099421, -0.07547, 0.572884, -0.48089, -0.449498, 0.606307, -0.524646, 0.293573, -0.225538, 0.313885, -0.301687, 0.213609, -0.562817, 0.088673, 0.047739, -0.538001, -0.341578, 0.65447, -0.559589, -0.565174, -0.1109, -0.155669, 0.120387, 0.119898, 0.122747, 0.114152, 0.118148, 0.319789, 0.102102, 0.066384, 0.127373, 0.119389, 0.047525, 0.384291, 0.070677, 0.076357, 0.05775, 0.368777, 0.114296, 0.11457]"
CCC1Oc2ccc(N)cc2N=C1N1CCNCC1,"[-0.317645, -0.141058, 0.112631, -0.264444, 0.13077, -0.186985, -0.2424, 0.288008, -0.69684, -0.299714, 0.138241, -0.455741, 0.275245, -0.162482, -0.055317, -0.005132, -0.424336, -0.0158, -0.06815, 0.105208, 0.103672, 0.099091, 0.085602, 0.088566, 0.067014, 0.126018, 0.116403, 0.325068, 0.324835, 0.12849, 0.080204, 0.065429, 0.077369, 0.063217, 0.238808, 0.064132, 0.074827, 0.08058, 0.076614]"
NC1=NC(c2ccccn2)n2c(nc3ccccc23)N1,"[-0.700012, 0.59444, -0.588984, 0.229092, 0.173295, -0.182825, -0.031032, -0.151489, 0.102199, -0.336664, -0.21567, 0.468206, -0.54062, 0.163181, -0.168964, -0.119762, -0.110295, -0.182942, 0.101798, -0.468624, 0.339562, 0.34173, 0.066416, 0.124457, 0.113195, 0.118232, 0.085931, 0.120763, 0.100536, 0.100274, 0.113805, 0.340768]"
CS(=O)(=O)Nc1cccc(O)c1C(F)(F)F,"[-0.534695, 1.277948, -0.593823, -0.585317, -0.58547, 0.292524, -0.228945, -0.022281, -0.268467, 0.351889, -0.485306, -0.353115, 0.806685, -0.254977, -0.264214, -0.24948, 0.197032, 0.18647, 0.191495, 0.33364, 0.121177, 0.11379, 0.13584, 0.417601]"
CC(=CC(=O)O)c1cncc(-c2ccccc2F)c1,"[-0.380668, 0.218651, -0.36093, 0.694623, -0.572465, -0.561898, 0.011704, 0.050337, -0.323455, 0.0513, 0.041721, -0.06483, -0.111583, -0.119578, -0.062776, -0.224492, 0.255215, -0.156423, -0.128141, 0.137417, 0.117179, 0.141772, 0.140215, 0.420954, 0.090983, 0.094565, 0.115042, 0.1103, 0.108269, 0.142142, 0.12485]"
CCCS(=O)(=O)c1nnc(N)n1C(=O)OCC,"[-0.319534, -0.050744, -0.29979, 1.075486, -0.574399, -0.576491, 0.060383, -0.217297, -0.38207, 0.510277, -0.655689, -0.220714, 0.694898, -0.508901, -0.299015, 0.128265, -0.365459, 0.106865, 0.110385, 0.105158, 0.082857, 0.08207, 0.139717, 0.141489, 0.342544, 0.36448, 0.078932, 0.081109, 0.125154, 0.12171, 0.118324]"
CSc1nnc(-c2nn(C)c3c2CN(C(=O)C2CC2)CC3)n1C,"[-0.336986, -0.046143, 0.169096, -0.306057, -0.271283, 0.201197, 0.047397, -0.356658, 0.1792, -0.24618, 0.060942, -0.101381, -0.027262, -0.196993, 0.505944, -0.547181, -0.141366, -0.213957, -0.211729, -0.017536, -0.199111, -0.013754, -0.213592, 0.154294, 0.141626, 0.140367, 0.117972, 0.119679, 0.137455, 0.078564, 0.098581, 0.10616, 0.119212, 0.111855, 0.118694, 0.113887, 0.083981, 0.081464, 0.096087, 0.107637, 0.119745, 0.123698, 0.112439]"
s1c(C(O)C2C(=O)N=C3N(C=CC=C3)C2)ccc1,"[0.089233, -0.032266, 0.220679, -0.567705, -0.215143, 0.570537, -0.526919, -0.604262, 0.3819, -0.022508, 0.032092, -0.190789, -0.014073, -0.210198, -0.044116, -0.181015, -0.119505, -0.209977, 0.051098, 0.372238, 0.11546, 0.123032, 0.128512, 0.123801, 0.141025, 0.09403, 0.092986, 0.12755, 0.122631, 0.151674]"
COCC(=O)n1nc(-c2cccs2)nc1NCc1ccc(F)cc1,"[-0.137741, -0.228865, -0.0783, 0.52356, -0.471966, -0.079279, -0.376919, 0.323876, -0.059835, -0.123072, -0.120566, -0.180867, 0.093021, -0.544846, 0.463169, -0.389535, 0.00019, 0.047703, -0.113352, -0.226131, 0.30264, -0.166528, -0.227887, -0.107231, 0.085459, 0.085188, 0.10599, 0.099395, 0.101157, 0.131874, 0.130899, 0.15471, 0.303091, 0.085734, 0.076162, 0.116419, 0.139289, 0.143084, 0.120313]"
CCN(CC)C(=O)CSc1nc(N)c(C#N)c(CC(C)C)c1C#N,"[-0.35472, 0.011877, -0.15013, 0.029272, -0.360447, 0.502052, -0.614235, -0.265506, -0.012852, 0.217268, -0.43537, 0.468167, -0.603393, -0.196883, 0.311206, -0.473443, 0.170528, -0.225204, 0.142346, -0.370281, -0.366826, -0.158466, 0.302719, -0.476344, 0.112929, 0.100274, 0.117805, 0.080667, 0.069747, 0.076692, 0.075795, 0.109764, 0.117149, 0.110873, 0.156437, 0.141772, 0.368748, 0.357147, 0.112586, 0.108623, 0.045195, 0.108728, 0.094683, 0.115151, 0.110582, 0.11076, 0.106557]"
Cc1oc(C)c(C(=O)OC(C)c2nc3ccccc3c(=O)[nH]2)c1C,"[-0.391474, 0.188863, -0.209664, 0.319198, -0.416564, -0.296137, 0.607096, -0.537601, -0.287382, 0.156521, -0.39249, 0.36262, -0.437482, 0.230706, -0.166318, -0.057914, -0.109149, -0.076146, -0.140763, 0.549814, -0.564036, -0.4215, 0.002634, -0.336181, 0.14026, 0.127972, 0.126471, 0.136685, 0.137569, 0.137085, 0.074144, 0.12802, 0.131071, 0.130562, 0.124168, 0.107299, 0.113045, 0.115893, 0.33983, 0.118703, 0.120326, 0.114245]"
Cc1nc(-c2ccccc2)oc1CC(=O)NCCN1CCCCCC1,"[-0.365512, 0.149565, -0.470712, 0.345542, -0.007001, -0.119376, -0.094467, -0.086565, -0.097541, -0.10422, -0.206573, 0.13107, -0.312625, 0.5845, -0.609663, -0.417064, -0.006608, -0.072661, -0.197561, -0.024364, -0.133341, -0.120938, -0.118591, -0.141529, -0.019069, 0.129335, 0.130824, 0.120412, 0.117709, 0.109947, 0.101499, 0.109841, 0.109157, 0.140447, 0.144164, 0.314298, 0.058721, 0.061727, 0.070109, 0.074773, 0.067581, 0.029971, 0.065419, 0.064788, 0.062463, 0.059709, 0.062016, 0.062312, 0.079786, 0.069758, 0.044651, 0.053886]"
O=c1[nH]c2ccccc2c(=O)n1CC(c1ccco1)N1CCCCC1,"[-0.573694, 0.645321, -0.440302, 0.247264, -0.205044, -0.049875, -0.128808, -0.063781, -0.158654, 0.500464, -0.513297, -0.255479, -0.059559, 0.016377, 0.167249, -0.222916, -0.202059, 0.014071, -0.161046, -0.222451, -0.030262, -0.151441, -0.11538, -0.143096, -0.020043, 0.346823, 0.127464, 0.112047, 0.112428, 0.118324, 0.096018, 0.102711, 0.080741, 0.146664, 0.138953, 0.111618, 0.069207, 0.059354, 0.067729, 0.065693, 0.053092, 0.065022, 0.076023, 0.067193, 0.064291, 0.045045]"
COCCC1(O)CCN(Cc2cnc(-c3cccs3)nc2)CC1C,"[-0.140294, -0.236361, 0.067619, -0.272815, 0.325972, -0.581514, -0.243421, -0.014524, -0.222037, -0.071486, -0.008754, 0.081564, -0.384308, 0.366324, -0.082522, -0.121671, -0.11777, -0.17433, 0.084783, -0.392837, 0.110937, -0.056382, -0.031573, -0.347842, 0.085543, 0.085739, 0.104928, 0.052112, 0.056444, 0.098202, 0.100845, 0.342123, 0.100592, 0.090118, 0.043186, 0.057341, 0.08446, 0.054857, 0.097305, 0.128841, 0.125023, 0.15219, 0.100304, 0.074574, 0.066093, 0.054513, 0.101126, 0.107315, 0.099466]"
C=Cn1ccnc1C[C@](O)(c1ccccc1)c1ccc2c(c1)OCO2,"[-0.381136, 0.056423, -0.011541, -0.133102, -0.026884, -0.435483, 0.295771, -0.319526, 0.297844, -0.550983, 0.008169, -0.124484, -0.091737, -0.107248, -0.096623, -0.117438, 0.020894, -0.153884, -0.200809, 0.151303, 0.152603, -0.228048, -0.256691, 0.225692, -0.260405, 0.155416, 0.155426, 0.106991, 0.130381, 0.12114, 0.13446, 0.115821, 0.351363, 0.0861, 0.097047, 0.099755, 0.100251, 0.108127, 0.10322, 0.135028, 0.142952, 0.07281, 0.071034]"
O=c1oc2c(O)c3oc4c(c3cc2c(C)c1)CCCC4,"[-0.548629, 0.607536, -0.231969, 0.137535, 0.12625, -0.440069, 0.077997, -0.204636, 0.189783, -0.078227, -0.033356, -0.170628, -0.08347, 0.224067, -0.379014, -0.361437, -0.132151, -0.125617, -0.114715, -0.196741, 0.402538, 0.112206, 0.132076, 0.134282, 0.13384, 0.153032, 0.086503, 0.081652, 0.072952, 0.074237, 0.076925, 0.074742, 0.097961, 0.104545]"
CN1C(C)(C)CC(NC(=O)C2N=CN=C2C(=O)O)CC1(C)C,"[-0.217216, -0.273623, 0.311155, -0.412641, -0.409503, -0.260308, 0.185194, -0.416668, 0.534334, -0.549614, -0.038854, -0.378817, 0.247211, -0.357815, 0.145339, 0.637384, -0.527217, -0.511914, -0.263758, 0.30936, -0.409029, -0.414467, 0.100239, 0.101175, 0.075995, 0.116784, 0.109044, 0.114754, 0.115903, 0.111167, 0.110064, 0.092421, 0.095896, 0.059785, 0.297459, 0.153112, 0.117823, 0.429224, 0.098401, 0.09178, 0.116822, 0.109364, 0.111291, 0.119239, 0.108786, 0.114936]"
CCCCCC(CC)NC(=O)c1onc(C#N)c1N,"[-0.332731, -0.074236, -0.128553, -0.130896, -0.183108, 0.173045, -0.13725, -0.32296, -0.435355, 0.500442, -0.556301, -0.078852, -0.00963, -0.177363, 0.043752, 0.285352, -0.388307, 0.194211, -0.591627, 0.09494, 0.097484, 0.097382, 0.061839, 0.061869, 0.068392, 0.066586, 0.072237, 0.065718, 0.075614, 0.081286, 0.062838, 0.074739, 0.075243, 0.103671, 0.104269, 0.102814, 0.298888, 0.340484, 0.344073]"
COc1ccccc1C(C)=CC(=O)Nc1ncn(Cc2cccnc2)n1,"[-0.131402, -0.205218, 0.223742, -0.243697, -0.068761, -0.141408, -0.114925, -0.064526, 0.214474, -0.379605, -0.355915, 0.598553, -0.512381, -0.455671, 0.472895, -0.467409, 0.090978, 0.139189, -0.090238, 0.028997, -0.0821, -0.138758, 0.087365, -0.339393, 0.034632, -0.452129, 0.109176, 0.094951, 0.096572, 0.120093, 0.104017, 0.106696, 0.114616, 0.131554, 0.115909, 0.132708, 0.133187, 0.320226, 0.133453, 0.106022, 0.115646, 0.116066, 0.122694, 0.088534, 0.090594]"
O=C(O)CC1CSc2ccc(Br)cc2C1,"[-0.560065, 0.707628, -0.561707, -0.316907, 0.071587, -0.170044, -0.104091, 0.008938, -0.119971, -0.142497, 0.106881, -0.150319, -0.188877, 0.085169, -0.209007, 0.422653, 0.129746, 0.125086, 0.067434, 0.118074, 0.10437, 0.120713, 0.126749, 0.129751, 0.099692, 0.099012]"
OCC1c2ccccc2CCN1Cc1coc2ccccc12,"[-0.543763, 0.074303, 0.035079, -0.004121, -0.149188, -0.109384, -0.107692, -0.159772, 0.070414, -0.192608, -0.030609, -0.255275, -0.031332, -0.03796, 0.006327, -0.179179, 0.200793, -0.197466, -0.099122, -0.121919, -0.119116, -0.049848, 0.379412, 0.052518, 0.06896, 0.059475, 0.108458, 0.102015, 0.101181, 0.107282, 0.096551, 0.076016, 0.069762, 0.06155, 0.060156, 0.075655, 0.126006, 0.136005, 0.107226, 0.106169, 0.107039]"
CCC1CN(C(=O)C2(c3ccccc3OC)CC2)CC1N(C)C,"[-0.322764, -0.110466, -0.030872, -0.051358, -0.141166, 0.466235, -0.60807, 0.008622, -0.049486, -0.128283, -0.14372, -0.083177, -0.245429, 0.216453, -0.189549, -0.137212, -0.238282, -0.23099, -0.064125, 0.075124, -0.180328, -0.232075, -0.228044, 0.101348, 0.100429, 0.101069, 0.066606, 0.072055, 0.06982, 0.078629, 0.061447, 0.108886, 0.106398, 0.109214, 0.122045, 0.111489, 0.101239, 0.100996, 0.126688, 0.122255, 0.123362, 0.11518, 0.069459, 0.070755, 0.040309, 0.103399, 0.081153, 0.10348, 0.097902, 0.104429, 0.078923]"
CCCn1c(N)c(Br)c(=O)n(CC(=O)NC)c1=O,"[-0.321121, -0.109014, -0.017682, -0.221676, 0.41351, -0.625475, -0.30747, -0.063262, 0.486405, -0.535913, -0.211636, -0.141115, 0.539336, -0.572854, -0.376633, -0.154932, 0.587527, -0.545147, 0.107347, 0.098854, 0.107482, 0.072531, 0.087803, 0.079591, 0.10767, 0.341913, 0.341661, 0.126086, 0.115269, 0.295705, 0.090359, 0.108914, 0.095967]"
COC(=O)C(CN)c1cnnn1S(=O)(=O)c1ccc(C)cc1,"[-0.129267, -0.239865, 0.59141, -0.511961, -0.19409, 0.058995, -0.658374, 0.137876, -0.111745, -0.207324, -0.119363, -0.12471, 1.124618, -0.515738, -0.532543, -0.14218, -0.052382, -0.154917, 0.205506, -0.388195, -0.157638, -0.024914, 0.114487, 0.10692, 0.107686, 0.137922, 0.042433, 0.078588, 0.285918, 0.271053, 0.136829, 0.119485, 0.123548, 0.124822, 0.132132, 0.126866, 0.123007, 0.115106]"
CCc1c(C#N)nnn1-c1nc(-c2ccccc2)cs1,"[-0.311276, -0.138476, 0.154728, 0.001979, 0.285741, -0.414111, -0.188513, -0.094765, 0.052391, 0.222165, -0.3631, 0.188353, 0.038614, -0.135574, -0.092076, -0.098232, -0.094535, -0.121505, -0.261062, 0.102059, 0.107566, 0.117544, 0.108459, 0.109619, 0.107247, 0.110683, 0.10778, 0.104598, 0.108672, 0.11065, 0.174378]"
CC1Cc2nc(N)nn2CC1c1cccc(Cl)c1Cl,"[-0.358146, 0.049806, -0.23943, 0.29643, -0.592681, 0.518805, -0.68989, -0.494683, 0.096003, -0.074454, -0.057677, 0.046881, -0.140125, -0.07497, -0.150528, 0.095452, -0.111814, 0.033814, -0.066148, 0.1084, 0.113532, 0.105189, 0.053677, 0.120034, 0.109587, 0.341765, 0.336503, 0.099632, 0.080025, 0.077614, 0.113879, 0.116607, 0.136913]"
O=C(O)Cc1ccc(-n2nnc(Cl)c2CC(=O)O)cc1,"[-0.559448, 0.710653, -0.55261, -0.324049, 0.131804, -0.132031, -0.145745, 0.133154, 0.066032, -0.10912, -0.2534, 0.088394, -0.030108, 0.04373, -0.346598, 0.690683, -0.527535, -0.530188, -0.149779, -0.124201, 0.421042, 0.132891, 0.145244, 0.123199, 0.128456, 0.163433, 0.155197, 0.396411, 0.130361, 0.124125]"
O=c1cc(N2CCN(c3ccccc3)CC2)c(-c2ccccc2)n[nH]1,"[-0.599633, 0.529515, -0.381772, 0.171699, -0.136427, -0.041141, -0.043233, -0.183355, 0.185412, -0.20892, -0.080678, -0.150303, -0.072622, -0.218396, -0.041784, -0.047526, 0.065102, 0.040533, -0.134856, -0.091198, -0.101303, -0.087544, -0.130347, -0.191913, -0.209234, 0.149021, 0.093686, 0.076782, 0.087038, 0.0678, 0.114179, 0.103232, 0.102453, 0.099686, 0.103947, 0.066326, 0.092891, 0.067279, 0.090917, 0.111047, 0.106786, 0.105088, 0.103864, 0.11219, 0.30571]"
Cc1occc(=O)c1OC(=O)c1ccccc1Br,"[-0.415749, 0.269536, -0.141247, 0.126446, -0.313485, 0.398078, -0.502986, -0.024768, -0.238944, 0.592011, -0.492335, -0.102093, -0.073703, -0.092675, -0.057227, -0.136396, 0.099713, -0.103074, 0.151159, 0.150289, 0.147031, 0.117945, 0.16593, 0.120373, 0.116494, 0.113264, 0.126412]"
O=C(O)c1ccc(-c2nccn2-c2cnn3cccnc23)s1,"[-0.514656, 0.664648, -0.534945, -0.168107, -0.121678, -0.124402, -0.044431, 0.236548, -0.420162, -0.037602, -0.104537, -0.007431, -0.021362, -0.041415, -0.317745, 0.150536, 0.048155, -0.211679, 0.137949, -0.349523, 0.186281, 0.137482, 0.411753, 0.140876, 0.141025, 0.12301, 0.133351, 0.128978, 0.138748, 0.142918, 0.097416]"
Clc1ccc(C2=NN(C(=S)NC)C(c3[nH]ccc3)C2)cc1,"[-0.134825, 0.162859, -0.158586, -0.091245, 0.016332, 0.183274, -0.248036, 0.001421, 0.35436, -0.647616, -0.279053, -0.17061, 0.06989, 0.099223, -0.247919, -0.040205, -0.217391, -0.242486, -0.2476, -0.104278, -0.157464, 0.131961, 0.114019, 0.313007, 0.109312, 0.093144, 0.103367, 0.081367, 0.301733, 0.111815, 0.124271, 0.12715, 0.117814, 0.122166, 0.118023, 0.130809]"
COC(=O)c1cccc2nn(C)c(I)c12,"[-0.11984, -0.258057, 0.579996, -0.52737, -0.056276, -0.125991, -0.086444, -0.149348, 0.166719, -0.373681, 0.234647, -0.251115, -0.027574, 0.001125, -0.075416, 0.108169, 0.110253, 0.09812, 0.120195, 0.111615, 0.124344, 0.125796, 0.12505, 0.145083]"
CCN(CC)C(=O)C(C)NC(=O)c1cc(-c2cccn2C)on1,"[-0.355073, 0.02761, -0.158913, 0.006901, -0.355146, 0.434877, -0.552776, 0.099383, -0.377626, -0.409845, 0.517199, -0.529796, 0.07347, -0.295359, 0.1929, 0.014162, -0.203509, -0.208306, -0.086645, 0.081967, -0.233798, -0.048734, -0.246758, 0.111558, 0.113351, 0.103101, 0.071445, 0.069091, 0.069532, 0.077284, 0.107332, 0.109202, 0.115072, 0.075617, 0.121654, 0.122852, 0.120655, 0.304891, 0.168689, 0.137084, 0.133319, 0.125673, 0.114805, 0.123914, 0.117692]"
Cc1c(CNCS(=O)(=O)O)c(=O)n(C2=CC=CCC2)n1C,"[-0.39945, 0.233861, -0.232665, 0.033405, -0.377155, -0.174691, 1.277125, -0.605492, -0.596501, -0.645142, 0.439622, -0.539642, -0.146412, 0.187899, -0.234849, -0.115457, -0.12227, -0.101153, -0.180042, -0.041299, -0.241246, 0.146017, 0.14236, 0.139408, 0.079617, 0.0672, 0.263358, 0.144091, 0.14044, 0.451456, 0.113617, 0.102885, 0.08818, 0.083732, 0.072859, 0.099529, 0.093874, 0.122034, 0.115082, 0.115812]"
COC(=O)c1nnsc1COc1ccccc1,"[-0.127933, -0.241418, 0.565491, -0.508516, -0.052827, -0.086795, -0.172768, 0.192932, 0.015487, 0.037896, -0.248923, 0.267194, -0.247213, -0.063533, -0.139504, -0.070952, -0.211775, 0.110873, 0.112333, 0.11121, 0.09659, 0.098007, 0.121535, 0.104416, 0.104192, 0.104922, 0.129078]"
S1[C@@H](Oc2cc3oc(=O)cc(CC)c3cc2)[C@H](O)[C@@H](O)[C@H](O)C1,"[-0.153843, 0.124616, -0.245829, 0.306017, -0.356192, 0.294566, -0.254328, 0.607852, -0.546818, -0.369246, 0.176039, -0.122004, -0.320674, -0.114546, -0.076671, -0.231647, 0.154561, -0.551286, 0.08476, -0.563365, 0.194947, -0.56527, -0.211491, 0.099651, 0.155119, 0.153731, 0.09357, 0.088353, 0.109107, 0.104542, 0.110427, 0.110023, 0.139727, 0.065251, 0.381743, 0.048228, 0.385357, 0.067732, 0.376749, 0.115026, 0.135513]"
COCN1C(=O)CCC(C(=O)O)C1c1sccc1C,"[-0.134454, -0.259931, 0.141755, -0.24291, 0.529902, -0.574336, -0.260525, -0.120204, -0.165593, 0.668327, -0.553949, -0.522487, 0.098004, -0.120239, 0.066319, -0.195099, -0.174971, 0.103861, -0.353026, 0.086178, 0.082403, 0.101092, 0.082455, 0.056978, 0.118021, 0.127401, 0.09388, 0.079531, 0.122959, 0.422177, 0.061456, 0.151758, 0.125123, 0.115506, 0.118174, 0.124462]"
Brc1cc(N=N[C@]2(C(=O)C)N=C2C)ccc1,"[-0.131865, 0.129541, -0.200578, 0.17898, -0.167612, -0.113747, 0.02635, 0.495047, -0.48713, -0.463006, -0.322834, 0.353596, -0.39412, -0.150376, -0.063388, -0.134091, 0.129523, 0.151566, 0.144847, 0.146519, 0.173995, 0.164824, 0.166739, 0.122425, 0.11855, 0.126244]"
CC12c3ccccc3C(C3CCCC13)N1CCCCC21,"[-0.375084, 0.078925, 0.018465, -0.150812, -0.110594, -0.114062, -0.149068, 0.021194, 0.045538, -0.048748, -0.163072, -0.118584, -0.161721, -0.039342, -0.279915, -0.022488, -0.13943, -0.109846, -0.1788, 0.085371, 0.108452, 0.112131, 0.114485, 0.105553, 0.098693, 0.09938, 0.103504, 0.070349, 0.053961, 0.071003, 0.071908, 0.067428, 0.06695, 0.072925, 0.06992, 0.058282, 0.041587, 0.061178, 0.074116, 0.072771, 0.063711, 0.063641, 0.071064, 0.081575, 0.037505]"
CC1COc2c(cc(N3CCNCC3)cc2C(C)C)NC1=O,"[-0.338807, -0.083292, 0.028565, -0.215025, 0.074803, 0.140913, -0.326885, 0.190274, -0.172819, -0.049184, 0.005842, -0.443671, -0.014069, -0.044541, -0.279911, 0.01355, 0.109547, -0.364421, -0.363127, -0.399079, 0.549084, -0.596796, 0.115664, 0.112338, 0.117235, 0.099412, 0.071637, 0.079082, 0.119318, 0.082729, 0.056169, 0.05306, 0.059666, 0.246924, 0.080197, 0.064537, 0.069746, 0.054513, 0.109719, 0.052379, 0.108246, 0.100823, 0.09856, 0.104779, 0.099232, 0.102358, 0.320726]"
CC1=N[C@@H](c2ccc(F)c(C)c2)C(=N)N1CC(C)C,"[-0.431174, 0.415158, -0.545018, 0.027524, 0.057693, -0.120016, -0.226445, 0.221165, -0.159205, 0.053907, -0.362422, -0.199796, 0.389613, -0.725292, -0.200526, -0.044399, 0.103449, -0.365499, -0.370977, 0.153065, 0.156088, 0.144847, 0.107493, 0.107751, 0.146976, 0.128891, 0.123758, 0.121801, 0.122251, 0.317131, 0.086792, 0.074298, 0.0474, 0.107526, 0.104966, 0.109348, 0.109369, 0.098431, 0.114079]"
OC(C1CCNCC1)C(c1ccccc1)c1ccccc1,"[-0.552858, 0.204971, -0.038964, -0.186091, 0.020117, -0.453409, 0.02734, -0.184999, -0.135091, 0.087407, -0.147591, -0.084848, -0.110406, -0.087655, -0.161045, 0.091849, -0.151002, -0.091975, -0.110591, -0.085867, -0.142052, 0.351714, 0.049153, 0.042356, 0.068515, 0.073434, 0.047242, 0.058976, 0.235469, 0.057337, 0.057568, 0.079595, 0.065007, 0.077842, 0.111352, 0.102422, 0.104964, 0.104529, 0.097409, 0.106395, 0.102329, 0.10141, 0.099533, 0.098209]"
CC(O)C(=O)N(C)Cc1ccc(Oc2ccccc2)cc1,"[-0.406076, 0.184972, -0.554956, 0.420543, -0.559597, -0.123812, -0.214259, -0.077078, 0.047536, -0.113671, -0.203041, 0.265391, -0.253364, 0.262216, -0.207428, -0.07359, -0.127595, -0.073524, -0.212637, -0.220129, -0.11903, 0.12362, 0.114978, 0.12687, 0.063823, 0.373717, 0.120379, 0.098468, 0.110632, 0.085503, 0.089511, 0.101546, 0.132956, 0.132101, 0.106875, 0.105656, 0.108858, 0.131179, 0.121872, 0.110588]"
Nc1ncn(Cc2ccccc2)c2nc(SCC(=O)O)nc1-2,"[-0.615397, 0.427356, -0.47063, 0.195132, -0.03138, -0.070087, 0.068813, -0.131907, -0.088954, -0.099035, -0.092167, -0.154928, 0.254582, -0.525432, 0.313089, -0.030915, -0.321785, 0.704763, -0.529595, -0.547965, -0.480126, -0.051614, 0.349249, 0.358263, 0.102871, 0.102611, 0.113102, 0.107612, 0.108519, 0.104915, 0.106722, 0.105512, 0.155236, 0.138626, 0.424944]"
Clc1cc2c(cc1)OC1(C)N=C(NC#N)NC2C1,"[-0.150929, 0.130172, -0.189518, -0.079279, 0.234388, -0.183401, -0.137471, -0.296519, 0.487964, -0.434682, -0.58723, 0.538583, -0.405593, 0.45596, -0.522211, -0.479412, 0.169287, -0.312723, 0.129717, 0.136927, 0.127311, 0.136385, 0.131561, 0.131092, 0.341514, 0.301249, 0.075084, 0.124465, 0.127311]"
COc1cc(O)c(C(N)c2nnco2)c(OC)c1,"[-0.129607, -0.204722, 0.320112, -0.422645, 0.330182, -0.492908, -0.244279, 0.127002, -0.714356, 0.334812, -0.314647, -0.266915, 0.169896, -0.175372, 0.271257, -0.185931, -0.126882, -0.420407, 0.099133, 0.098477, 0.110325, 0.149686, 0.413899, 0.103012, 0.298936, 0.292727, 0.14482, 0.102135, 0.101268, 0.107995, 0.122995]"
S1(=O)(=O)N(COP(=O)(OCC)OCC)C(=O)c2c1cccc2,"[1.148787, -0.550128, -0.521968, -0.365763, 0.22726, -0.462629, 1.396452, -0.795252, -0.450275, 0.147157, -0.361458, -0.458774, 0.156647, -0.36379, 0.50585, -0.481432, -0.051967, -0.115667, -0.065436, -0.062879, -0.069283, -0.063188, 0.101484, 0.094944, 0.067846, 0.066781, 0.117524, 0.120755, 0.105949, 0.065987, 0.068699, 0.115498, 0.107985, 0.121046, 0.133228, 0.122452, 0.121594, 0.125963]"
O=C1N(c2ccccc2)N=C(OCC)/C1=C/N(C)C,"[-0.532838, 0.454482, -0.027489, 0.192878, -0.205363, -0.087191, -0.13853, -0.086907, -0.195832, -0.429583, 0.332458, -0.239077, 0.126516, -0.368072, -0.322488, 0.08249, 0.099558, -0.252087, -0.238438, 0.122201, 0.103193, 0.098744, 0.104555, 0.111928, 0.062951, 0.06287, 0.115794, 0.115132, 0.117176, 0.10568, 0.124155, 0.11386, 0.114401, 0.124137, 0.113502, 0.125233]"
CC(C)CC(C)Oc1cc(CNS(N)(=O)=O)ccn1,"[-0.36634, 0.127352, -0.362614, -0.234068, 0.257184, -0.402648, -0.286196, 0.438955, -0.318985, 0.139853, 0.000299, -0.552875, 1.361773, -0.836311, -0.591341, -0.607387, -0.259699, 0.115949, -0.442847, 0.103346, 0.102707, 0.102637, 0.043348, 0.100313, 0.098582, 0.102645, 0.085024, 0.089847, 0.033369, 0.119965, 0.111627, 0.122829, 0.134352, 0.087216, 0.107206, 0.319071, 0.373763, 0.373551, 0.121835, 0.086714]"
S1(=O)(=O)N(Cc2ccccc2)C(=O)N(CC#N)c2sccc21,"[1.173383, -0.542051, -0.545107, -0.352126, -0.032312, 0.069137, -0.140435, -0.099764, -0.103336, -0.096275, -0.138047, 0.60563, -0.524458, -0.180514, -0.050926, 0.294928, -0.424739, 0.130926, 0.106415, -0.183174, -0.084643, -0.245697, 0.102946, 0.109851, 0.110946, 0.105516, 0.103573, 0.105239, 0.10966, 0.135751, 0.162486, 0.171163, 0.146053]"
Nc1c(OC2CC2)ccnc1I,"[-0.618375, 0.128733, 0.201746, -0.225208, 0.164014, -0.270368, -0.266618, -0.279475, 0.098769, -0.354244, 0.094029, -0.109251, 0.31564, 0.309137, 0.073389, 0.124847, 0.132919, 0.122043, 0.13433, 0.135518, 0.088426]"
Fc1cnc(-c2cnn(CC3OCCO3)c2)nc1,"[-0.142261, 0.188578, 0.01469, -0.361095, 0.370903, -0.12971, -0.017288, -0.33111, 0.191785, -0.171399, 0.336363, -0.323268, 0.037616, 0.034825, -0.323526, -0.084465, -0.366109, 0.018433, 0.123145, 0.12379, 0.120592, 0.112094, 0.045326, 0.077064, 0.061661, 0.064704, 0.074924, 0.132301, 0.121438]"
Cn1c(=O)c2[nH]c(=O)cc(C(F)(F)F)c2n(C)c1=O,"[-0.204963, -0.163774, 0.450388, -0.500894, 0.023513, -0.314935, 0.552646, -0.57804, -0.197197, -0.125151, 0.770542, -0.231946, -0.247219, -0.243504, 0.104177, -0.164158, -0.214322, 0.575512, -0.547266, 0.128931, 0.121472, 0.128248, 0.339195, 0.166057, 0.131989, 0.114281, 0.126417]"
CSc1scnc1S(=O)(=O)c1ccc(C)cc1,"[-0.355118, 0.01754, -0.05999, 0.102907, 0.033464, -0.28273, -0.014347, 1.044848, -0.558334, -0.57951, -0.126733, -0.07211, -0.155256, 0.18788, -0.382157, -0.153185, -0.073287, 0.134412, 0.157111, 0.135633, 0.150124, 0.117933, 0.118933, 0.123825, 0.124564, 0.123373, 0.119611, 0.120598]"
CC1(C)NC(c2ccccc2Br)CNC1=O,"[-0.389767, 0.238343, -0.406206, -0.458116, 0.10201, 0.012032, -0.134174, -0.09743, -0.082182, -0.142391, 0.074782, -0.135865, -0.022517, -0.400584, 0.507799, -0.596551, 0.118544, 0.118762, 0.117588, 0.119696, 0.114902, 0.125019, 0.254467, 0.037821, 0.11316, 0.108983, 0.113749, 0.120041, 0.082685, 0.068096, 0.317301]"
Clc1ccc(CN2C3=NC(C)(C)CN3C(=O)c3nc[nH]c32)cc1,"[-0.136078, 0.156253, -0.15142, -0.135285, 0.06231, -0.058667, -0.155541, 0.41059, -0.570133, 0.353405, -0.409216, -0.405497, -0.086121, -0.216812, 0.487205, -0.524903, -0.097488, -0.371576, 0.154815, -0.31199, 0.235021, -0.105356, -0.148933, 0.129271, 0.111466, 0.11143, 0.093739, 0.118609, 0.117135, 0.120015, 0.116976, 0.118715, 0.118191, 0.093689, 0.094115, 0.115786, 0.320999, 0.110854, 0.134429]"
Cn1nncc1CNc1ccc(Sc2cccs2)cn1,"[-0.250918, 0.1588, -0.173745, -0.237813, -0.11925, 0.057115, -0.008165, -0.391319, 0.394613, -0.25634, -0.04012, -0.038026, -0.106011, -0.02591, -0.152889, -0.110437, -0.183852, 0.06886, 0.088333, -0.429108, 0.12729, 0.127567, 0.141818, 0.148399, 0.074672, 0.094147, 0.297302, 0.123477, 0.117128, 0.133085, 0.123657, 0.157271, 0.090369]"
Cc1oc(-c2ccccc2)nc1CNC(=O)c1ccccc1,"[-0.394922, 0.211144, -0.219614, 0.336175, -0.006974, -0.104768, -0.093442, -0.092804, -0.095062, -0.116111, -0.452113, 0.037012, -0.004915, -0.416606, 0.538761, -0.570761, -0.025182, -0.117564, -0.093568, -0.091989, -0.085762, -0.112362, 0.145301, 0.133444, 0.115183, 0.11057, 0.107538, 0.105476, 0.107192, 0.110143, 0.081852, 0.095268, 0.304165, 0.114049, 0.108771, 0.105503, 0.108876, 0.118095]"
CCN(C(C)C)C(C)C(=O)Nc1cccc(N)c1C,"[-0.361825, 0.024041, -0.250917, 0.199867, -0.386947, -0.3892, 0.017285, -0.371407, 0.516645, -0.51892, -0.418458, 0.201694, -0.265431, -0.082141, -0.262918, 0.249284, -0.680264, -0.074499, -0.353584, 0.100977, 0.101543, 0.101172, 0.058065, 0.056288, 0.018903, 0.111637, 0.10856, 0.106602, 0.120728, 0.104448, 0.115584, 0.072587, 0.120565, 0.122317, 0.122785, 0.296398, 0.11858, 0.108973, 0.119485, 0.326993, 0.32142, 0.123321, 0.128161, 0.121604]"
CC(N)(CCS(=O)(=O)CP(=O)(O)O)C(=O)O,"[-0.399633, 0.223863, -0.720037, -0.163343, -0.312916, 1.184766, -0.602951, -0.611027, -0.633745, 1.425717, -0.830174, -0.683923, -0.682535, 0.614598, -0.562953, -0.536004, 0.135314, 0.127001, 0.130497, 0.301921, 0.300629, 0.104519, 0.1017, 0.151354, 0.145287, 0.226852, 0.22836, 0.435422, 0.468031, 0.433411]"
Clc1ncc(CN2/C(=C/[N+]([O-])=O)NC3C(C2)CCC3)cc1,"[-0.13191, 0.297695, -0.365347, 0.057415, 0.018263, -0.068472, -0.174389, 0.364721, -0.402563, 0.638162, -0.493691, -0.485738, -0.386217, 0.150551, -0.040275, -0.053966, -0.158023, -0.113766, -0.183498, -0.054226, -0.184997, 0.099614, 0.099187, 0.098469, 0.142441, 0.308902, 0.052499, 0.080144, 0.065036, 0.0847, 0.079636, 0.081771, 0.071897, 0.072943, 0.089461, 0.085881, 0.113952, 0.143738]"
O=S(=O)(c1cc(Cl)sc1Cl)n1cccc1,"[-0.534634, 1.147798, -0.523093, -0.175779, -0.164976, 0.058958, -0.033582, 0.137821, 0.055816, 0.007758, -0.173071, -0.060772, -0.182836, -0.179127, -0.064803, 0.164785, 0.126003, 0.134677, 0.137222, 0.121835]"
O=C1N[C@@H](O)CNc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cnc21,"[-0.57856, 0.545193, -0.533737, 0.370784, -0.570575, -0.056501, -0.390795, 0.228714, -0.148583, 0.228636, -0.326934, 0.07714, 0.041635, -0.524072, 0.130124, -0.528416, 0.1022, -0.543722, 0.095014, -0.383798, -0.114071, 0.316163, 0.026872, 0.39276, 0.106034, 0.083239, 0.275831, 0.061792, 0.078297, 0.089635, 0.057029, 0.36391, 0.083367, 0.382742, 0.074491, 0.379142, 0.109019]"
COc1ccc(OC)c2c1c(CCC(C)N)c(C)n2C,"[-0.131431, -0.181043, 0.212661, -0.276064, -0.211737, 0.144301, -0.241627, -0.133244, 0.004973, -0.139758, -0.075841, -0.13346, -0.19913, 0.261086, -0.379032, -0.738561, 0.117585, -0.379204, -0.005851, -0.221176, 0.09244, 0.101452, 0.092586, 0.115102, 0.124136, 0.089425, 0.085231, 0.101809, 0.078121, 0.067115, 0.065629, 0.075375, 0.028922, 0.110082, 0.108002, 0.103367, 0.283235, 0.280111, 0.12227, 0.121018, 0.134823, 0.108299, 0.122804, 0.095198]"
COc1ccc(C23CCCN2c2ccccc2C(=O)N3)cc1,"[-0.131968, -0.217955, 0.259908, -0.241928, -0.102121, -0.041569, 0.328769, -0.215946, -0.125766, -0.003502, -0.204116, 0.195848, -0.216929, -0.055101, -0.151666, -0.066144, -0.16259, 0.55024, -0.594288, -0.490276, -0.10018, -0.216131, 0.110022, 0.096129, 0.094427, 0.120285, 0.108942, 0.098782, 0.098305, 0.079047, 0.089994, 0.066199, 0.063491, 0.113239, 0.105591, 0.107045, 0.112669, 0.309702, 0.101852, 0.127689]"
CC(C)(C)OC(=O)C(N)c1ccc(Br)cn1,"[-0.436563, 0.450386, -0.423295, -0.435555, -0.330796, 0.570557, -0.526897, -0.00032, -0.682113, 0.216964, -0.161442, -0.078301, 0.058994, -0.118763, 0.050117, -0.320693, 0.125941, 0.123028, 0.127709, 0.123288, 0.12195, 0.122016, 0.126671, 0.126472, 0.122505, 0.094382, 0.293034, 0.290972, 0.134739, 0.131076, 0.103935]"
CN(C)c1ncccc1NC(=O)CC1OCCc2ccsc21,"[-0.219089, -0.137849, -0.216827, 0.241609, -0.385784, 0.085352, -0.170224, -0.112971, 0.099138, -0.414592, 0.595672, -0.590437, -0.334036, 0.203888, -0.282498, 0.065909, -0.199876, 0.063193, -0.174536, -0.191805, 0.059625, -0.11632, 0.103428, 0.084776, 0.106962, 0.103453, 0.090426, 0.10386, 0.085755, 0.117706, 0.11728, 0.310604, 0.134774, 0.114871, 0.050413, 0.072443, 0.055895, 0.092938, 0.102237, 0.132022, 0.152613]"
Cn1nccc1[C@@]1(O)C[C@@H]2CC[C@H](C1)N2C(=O)c1ccncc1,"[-0.248386, 0.197053, -0.359877, -0.012542, -0.294256, 0.013126, 0.324767, -0.551908, -0.282688, 0.136083, -0.176391, -0.176685, 0.146992, -0.261272, -0.21826, 0.47518, -0.570332, 0.023218, -0.168633, 0.102941, -0.34895, 0.098003, -0.164078, 0.124401, 0.120605, 0.111165, 0.117843, 0.139019, 0.378681, 0.106675, 0.096024, 0.063479, 0.082425, 0.08485, 0.081391, 0.090766, 0.073151, 0.114436, 0.101659, 0.13087, 0.087338, 0.090978, 0.12114]"
O=C(NCC[N+](C)(C)C)c1cc(C=NO)[n+](Cc2ccccc2)cc1,"[-0.509626, 0.512417, -0.403601, 0.011242, -0.087814, 0.250428, -0.269611, -0.268868, -0.26613, 0.052672, -0.170387, 0.208188, -0.055846, -0.065806, -0.330803, 0.089189, -0.098094, 0.047273, -0.139217, -0.08043, -0.076864, -0.078653, -0.138362, 0.080021, -0.111873, 0.323803, 0.084528, 0.112568, 0.114199, 0.116303, 0.146312, 0.15223, 0.140432, 0.151625, 0.148125, 0.152023, 0.146831, 0.153446, 0.150099, 0.155932, 0.138954, 0.404736, 0.119742, 0.117958, 0.11385, 0.116648, 0.11689, 0.114554, 0.117501, 0.131928, 0.159337]"
CCOC(=O)c1c(Nc2ccccc2N)cc(C)nc1C,"[-0.364447, 0.120963, -0.259946, 0.593666, -0.555603, -0.320841, 0.304043, -0.37989, 0.090761, -0.157875, -0.152021, -0.085883, -0.229912, 0.228999, -0.650512, -0.336547, 0.35615, -0.403713, -0.478953, 0.351199, -0.409382, 0.116478, 0.117173, 0.116487, 0.065014, 0.063448, 0.284021, 0.120777, 0.101938, 0.104198, 0.119078, 0.308766, 0.329156, 0.130302, 0.131551, 0.124966, 0.130725, 0.128839, 0.117657, 0.129175]"
O=C(Oc1ccccn1)C(C(F)(F)F)C(F)(F)F,"[-0.454956, 0.660828, -0.303456, 0.420016, -0.237883, -0.013567, -0.164998, 0.120092, -0.401583, -0.526781, 0.804926, -0.233955, -0.238962, -0.238614, 0.805294, -0.241753, -0.234504, -0.229857, 0.153546, 0.119288, 0.12186, 0.093389, 0.22163]"
N#Cc1c(N2CCCC2c2nnc3n2CCCCC3)nc2ccccn12,"[-0.464205, 0.250216, -0.116297, 0.263658, -0.141206, -0.016004, -0.129655, -0.162388, 0.076533, 0.185513, -0.298434, -0.351554, 0.259758, -0.083593, -0.01676, -0.152684, -0.126206, -0.116901, -0.197854, -0.503173, 0.311406, -0.203776, -0.056705, -0.173209, 0.017476, 0.028571, 0.073452, 0.07456, 0.081298, 0.08509, 0.096525, 0.086369, 0.074818, 0.079393, 0.07899, 0.084927, 0.08345, 0.070489, 0.069409, 0.075429, 0.078177, 0.113619, 0.096906, 0.140448, 0.119592, 0.131062, 0.123471]"
COc1cc(N)cc(C2(C)COC(C)CN2)c1OC,"[-0.132432, -0.232069, 0.174276, -0.348543, 0.316772, -0.67409, -0.290745, -0.033059, 0.244283, -0.402137, 0.006447, -0.307329, 0.225376, -0.413001, -0.057669, -0.454751, 0.05087, -0.219289, -0.139067, 0.08942, 0.09184, 0.102139, 0.143494, 0.324345, 0.318835, 0.111321, 0.116446, 0.109251, 0.114621, 0.079762, 0.048647, 0.03311, 0.114914, 0.113458, 0.116937, 0.085098, 0.045118, 0.244332, 0.088089, 0.091006, 0.103975]"
Cc1nc(NC(=O)COC(=O)C2CC2C)c(Cl)cc1Cl,"[-0.408339, 0.274585, -0.411433, 0.325281, -0.464574, 0.544929, -0.495724, -0.07956, -0.274832, 0.615108, -0.540594, -0.208033, -0.243314, 0.048569, -0.341399, 0.035468, -0.067125, -0.155724, 0.048428, -0.09265, 0.132494, 0.13872, 0.133628, 0.323047, 0.111167, 0.119491, 0.124348, 0.125267, 0.125035, 0.083965, 0.109913, 0.107623, 0.105342, 0.150894]"
Cc1oc(COc2ccc(Cl)cc2)nc1CC#N,"[-0.399845, 0.215507, -0.212609, 0.359825, -0.034694, -0.236922, 0.257866, -0.224871, -0.128148, 0.123999, -0.151424, -0.13431, -0.187538, -0.463216, 0.076581, -0.183537, 0.337772, -0.473911, 0.149454, 0.139752, 0.140015, 0.106309, 0.102001, 0.128084, 0.128367, 0.127457, 0.135685, 0.157973, 0.144378]"
Cc1c(N)c(-c2ccc3c(c2)NC(=O)C(C)S3)nn1C,"[-0.364217, 0.02961, 0.075883, -0.653177, 0.01417, 0.085127, -0.157751, -0.114472, -0.046505, 0.199937, -0.224587, -0.426445, 0.547906, -0.538983, -0.061557, -0.339593, -0.093629, -0.384522, 0.166269, -0.239253, 0.133273, 0.118786, 0.124573, 0.31369, 0.309033, 0.112265, 0.11666, 0.12551, 0.332596, 0.111667, 0.125548, 0.12014, 0.121908, 0.134011, 0.112639, 0.113491]"
S(c1ncccc1)C1OC(COC(=O)C)C(OC(=O)C)C=C1,"[-0.136, 0.219804, -0.357034, 0.106821, -0.173712, -0.028551, -0.186219, 0.202013, -0.309454, 0.113156, 0.017638, -0.299013, 0.681816, -0.542732, -0.502984, 0.141767, -0.321097, 0.698057, -0.556314, -0.506017, -0.140375, -0.172706, 0.086112, 0.119209, 0.117029, 0.130769, 0.072134, 0.063866, 0.079009, 0.101401, 0.151621, 0.159781, 0.162617, 0.076778, 0.153717, 0.154272, 0.171599, 0.124256, 0.126964]"
Fc1nccc(I)c1Br,"[-0.146678, 0.417343, -0.394631, 0.137562, -0.181239, 0.075677, -0.023424, -0.086538, -0.041361, 0.103415, 0.139874]"
CCOC1(CCN(C)C)c2ccccc2C=Cc2ccccc21,"[-0.359819, 0.106252, -0.309872, 0.22905, -0.229098, -0.020895, -0.145781, -0.227262, -0.219234, -0.016109, -0.128828, -0.101394, -0.107152, -0.143533, 0.069949, -0.136274, -0.134918, 0.074874, -0.146571, -0.098036, -0.102575, -0.123166, -0.02004, 0.10973, 0.111626, 0.115772, 0.038608, 0.048534, 0.095378, 0.082926, 0.041981, 0.071362, 0.094902, 0.071937, 0.096922, 0.070743, 0.096287, 0.097472, 0.111334, 0.10514, 0.105389, 0.106479, 0.101923, 0.100519, 0.106075, 0.10223, 0.104011, 0.103154]"
Clc1c(CON=CCC(N(C)C)=C(C#N)C#N)cccc1,"[-0.112035, 0.103051, -0.003403, 0.007455, -0.17232, -0.169457, 0.094383, -0.241414, 0.224682, 0.011908, -0.237093, -0.232733, -0.207118, 0.290983, -0.469181, 0.287089, -0.466498, -0.119585, -0.101443, -0.068034, -0.147788, 0.076764, 0.094988, 0.100729, 0.1376, 0.141849, 0.127643, 0.129197, 0.114518, 0.100281, 0.131158, 0.11494, 0.11447, 0.108326, 0.113264, 0.122822]"
CC(=O)C(=N[O-])C(=O)NC1CCN(Cc2ccccc2)CC1,"[-0.441993, 0.502758, -0.563098, -0.235459, -0.083332, -0.447397, 0.52808, -0.573359, -0.476626, 0.206105, -0.209946, -0.011071, -0.217038, -0.075549, 0.091102, -0.159036, -0.100765, -0.119535, -0.099103, -0.134267, -0.034356, -0.205328, 0.125771, 0.108379, 0.129267, 0.2674, 0.040776, 0.103858, 0.082297, 0.046763, 0.04166, 0.073658, 0.048238, 0.10146, 0.098762, 0.098135, 0.099145, 0.102944, 0.069922, 0.062763, 0.093389, 0.064624]"
NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1cccnc1,"[-0.690943, 0.588723, -0.569658, 0.064844, -0.230089, 0.110334, -0.151275, -0.089778, -0.111131, -0.091129, -0.154434, -0.571258, 1.170975, -0.569291, -0.556863, -0.159652, -0.029957, -0.131207, 0.115011, -0.321251, 0.108942, 0.355657, 0.342045, 0.074074, 0.098336, 0.093594, 0.113087, 0.103775, 0.103236, 0.10249, 0.101766, 0.320575, 0.131731, 0.132207, 0.09429, 0.10222]"
Cc1cc(Oc2cncc(C(N)=O)c2)c(C#N)c(C)n1,"[-0.410896, 0.37904, -0.35084, 0.303749, -0.215821, 0.21382, -0.001247, -0.298768, 0.053265, -0.062556, 0.60655, -0.680664, -0.578847, -0.155412, -0.184706, 0.309405, -0.449552, 0.335668, -0.414669, -0.448675, 0.140573, 0.135398, 0.135521, 0.147323, 0.118636, 0.101576, 0.354388, 0.340555, 0.156411, 0.138986, 0.139073, 0.142717]"
N#Cc1sc2nc(N)c(C#N)c(C3CC3)c2c1N,"[-0.478353, 0.294482, -0.217518, 0.032517, 0.205739, -0.45092, 0.457826, -0.63237, -0.187242, 0.296169, -0.454251, 0.141659, -0.061269, -0.230638, -0.215975, -0.167107, 0.289124, -0.60852, 0.351627, 0.356386, 0.107422, 0.119055, 0.125103, 0.124298, 0.123045, 0.351112, 0.328599]"
Clc1c(=O)c2c3n(c4c(c3ccc2)cccc4)c1O,"[-0.073242, -0.216051, 0.389296, -0.50337, -0.090965, 0.105964, -0.124531, 0.153329, -0.023024, -0.0127, -0.093064, -0.110837, -0.078592, -0.11227, -0.113244, -0.083233, -0.177681, 0.392292, -0.441907, 0.116636, 0.109175, 0.119414, 0.116433, 0.105761, 0.110629, 0.126987, 0.408793]"
CCCc1oc(-c2ccc3c(c2)OCCO3)cc1CNC,"[-0.328327, -0.067712, -0.195557, 0.164767, -0.193019, 0.161827, 0.022899, -0.145948, -0.195347, 0.134403, 0.143663, -0.231275, -0.242922, 0.016043, 0.012215, -0.241396, -0.28818, -0.05742, 0.008555, -0.3867, -0.177351, 0.102772, 0.100955, 0.098564, 0.063193, 0.065307, 0.10358, 0.086072, 0.112059, 0.134836, 0.136629, 0.093829, 0.07665, 0.07646, 0.094982, 0.143993, 0.068574, 0.045106, 0.237904, 0.0646, 0.092286, 0.088432]"
O=C1CCCCC(C(F)(F)F)N1c1ccccc1,"[-0.552036, 0.539787, -0.25994, -0.103899, -0.125625, -0.173631, -0.053142, 0.730635, -0.23697, -0.251672, -0.239834, -0.24781, 0.170872, -0.160087, -0.08572, -0.096895, -0.082456, -0.154154, 0.110167, 0.116181, 0.079863, 0.080681, 0.08031, 0.076989, 0.093565, 0.093793, 0.095994, 0.11725, 0.106549, 0.102287, 0.103975, 0.124972]"
CC(C)CNC(=O)c1c(N)nc2c(c1C(C)C)c(=O)n(C)c(=O)n2C,"[-0.362893, 0.101894, -0.36741, 0.000179, -0.40471, 0.541914, -0.573161, -0.29633, 0.474562, -0.637277, -0.502094, 0.353853, -0.282847, 0.143598, 0.095255, -0.370745, -0.364166, 0.497669, -0.492431, -0.211031, -0.197882, 0.579868, -0.569721, -0.162822, -0.196756, 0.107089, 0.102121, 0.108571, 0.04835, 0.108928, 0.100926, 0.108299, 0.064264, 0.078746, 0.27996, 0.348944, 0.344111, 0.049667, 0.110806, 0.09055, 0.123454, 0.106188, 0.118791, 0.103731, 0.112251, 0.118988, 0.119768, 0.111165, 0.127094, 0.110723]"
P(=O)(N1CC1)(N1CC1)NC(=O)c1ccc(F)cc1,"[1.270223, -0.793918, -0.416921, -0.081075, -0.082156, -0.412925, -0.078232, -0.083159, -0.634028, 0.591607, -0.528021, -0.078931, -0.057862, -0.226482, 0.316425, -0.163443, -0.227994, -0.076286, 0.111667, 0.113854, 0.112146, 0.115584, 0.112423, 0.110608, 0.11578, 0.113324, 0.329107, 0.122487, 0.146644, 0.146235, 0.11332]"
COCc1nn(C(C)C2CC2)c2sc(C(=O)O)cc12,"[-0.137377, -0.22876, 0.021829, 0.129997, -0.322058, 0.098103, 0.142366, -0.38219, -0.065954, -0.225101, -0.230586, 0.019942, 0.069685, -0.182937, 0.639991, -0.537228, -0.528534, -0.102654, -0.087515, 0.082833, 0.101624, 0.081504, 0.073068, 0.066921, 0.068956, 0.12403, 0.119378, 0.124861, 0.082587, 0.112631, 0.108638, 0.112122, 0.113259, 0.40284, 0.133732]"
CC1CC(C)(CO)Oc2oc3ccccc3c(=O)c21,"[-0.366391, 0.120194, -0.267904, 0.306599, -0.426499, 0.02886, -0.531971, -0.293942, 0.420915, -0.220292, 0.247032, -0.205454, -0.060873, -0.118678, -0.073114, -0.141706, 0.406611, -0.508271, -0.302722, 0.106763, 0.102921, 0.113888, 0.065631, 0.096218, 0.110656, 0.12543, 0.137279, 0.125211, 0.061745, 0.083447, 0.379084, 0.140562, 0.110937, 0.111267, 0.116564]"
COc1ccc2nc(C)n(Cn3ccnc3)c(=O)c2c1,"[-0.13747, -0.207441, 0.254873, -0.195195, -0.132656, 0.207864, -0.486166, 0.429274, -0.438344, -0.217136, 0.069658, -0.010035, -0.12601, -0.04386, -0.40644, 0.07123, 0.49022, -0.529582, -0.107883, -0.202096, 0.113528, 0.098186, 0.098407, 0.12407, 0.124557, 0.142842, 0.136012, 0.154199, 0.099782, 0.111393, 0.139165, 0.121097, 0.116625, 0.137333]"
Cc1ccc(C(C)(C)C)cc1S(=O)CCCS(N)(=O)=O,"[-0.375942, 0.12996, -0.155197, -0.127938, 0.055936, 0.233013, -0.38361, -0.384919, -0.385076, -0.153992, -0.107099, 0.554028, -0.602263, -0.239298, -0.102724, -0.316274, 1.281769, -0.831263, -0.602982, -0.607721, 0.128097, 0.122361, 0.116223, 0.111492, 0.10628, 0.1089, 0.104373, 0.110949, 0.112862, 0.11204, 0.111323, 0.109988, 0.105444, 0.111985, 0.10956, 0.115544, 0.13824, 0.097255, 0.075211, 0.142452, 0.150199, 0.360741, 0.360076]"
COC(C)(C)c1noc(C2=CN3CCS(=O)(=O)N=C3C=C2)n1,"[-0.121924, -0.297366, 0.329022, -0.42791, -0.428744, 0.266688, -0.2603, -0.104036, 0.364438, -0.097981, 0.035156, -0.034441, -0.010307, -0.34637, 1.214879, -0.597171, -0.583524, -0.613001, 0.400338, -0.200476, -0.027699, -0.465951, 0.082688, 0.083224, 0.104362, 0.129184, 0.131868, 0.125466, 0.12479, 0.136419, 0.130572, 0.124035, 0.107015, 0.120673, 0.157386, 0.168041, 0.149878, 0.131077]"
CCOC(=O)c1sc2ccsc2c1CNC(=O)C(C)(C)C#N,"[-0.364338, 0.123773, -0.286488, 0.57872, -0.531206, -0.212348, 0.084151, 0.010131, -0.143902, -0.157617, 0.079852, -0.079483, 0.063499, -0.007384, -0.396694, 0.508545, -0.542866, 0.091997, -0.37463, -0.372627, 0.268079, -0.427694, 0.116209, 0.115636, 0.116437, 0.065947, 0.068035, 0.142249, 0.156799, 0.107505, 0.085484, 0.30939, 0.135333, 0.130161, 0.131181, 0.128896, 0.137499, 0.14177]"
s1c(-n2c(=O)n(CC)nc2)nc2c1C(C)Sc1sccc1-2,"[0.040022, 0.277296, -0.179699, 0.537944, -0.527077, -0.052517, 0.022884, -0.361317, -0.296529, 0.132363, -0.406418, 0.153371, -0.099814, 0.0772, -0.371318, -0.062692, -0.067908, 0.093373, -0.198898, -0.130129, -0.020031, 0.094004, 0.085957, 0.125216, 0.117076, 0.115956, 0.141296, 0.106327, 0.125352, 0.121598, 0.118682, 0.157407, 0.131021]"
O=C(OC1C2=C(C(CO)(C)CC2(C)C)C(CO)C(C)C1)C,"[-0.561412, 0.682743, -0.310357, 0.185184, -0.099594, -0.027367, 0.120956, 0.069456, -0.538405, -0.390711, -0.241033, 0.221253, -0.383704, -0.386757, -0.063068, 0.112759, -0.545807, 0.063031, -0.364644, -0.229971, -0.497847, 0.0512, 0.064782, 0.042301, 0.362167, 0.113284, 0.107497, 0.099133, 0.087115, 0.084469, 0.103725, 0.101176, 0.099718, 0.105255, 0.107282, 0.111852, 0.074849, 0.042244, 0.040132, 0.369216, 0.052321, 0.102022, 0.107864, 0.10702, 0.092028, 0.089878, 0.148545, 0.158009, 0.160213]"
CCOc1cc(=O)n2c(c1C(=O)OCc1c(C)noc1C)CCC2,"[-0.362651, 0.113572, -0.193969, 0.326953, -0.469822, 0.526872, -0.575562, -0.111683, 0.259786, -0.329972, 0.591096, -0.518343, -0.30504, 0.083525, -0.202506, 0.238213, -0.388495, -0.310039, -0.089725, 0.262591, -0.404815, -0.191873, -0.138375, -0.014519, 0.113798, 0.11879, 0.119481, 0.064856, 0.065695, 0.152582, 0.078602, 0.080974, 0.135541, 0.134608, 0.143902, 0.141973, 0.14936, 0.141468, 0.112645, 0.103638, 0.089244, 0.087999, 0.085018, 0.084606]"
CC(CNCc1ccco1)N1CCOCC1(C)C,"[-0.391192, 0.155314, -0.045333, -0.410151, -0.066374, 0.187309, -0.257164, -0.204448, 0.012744, -0.167792, -0.289452, -0.07306, 0.046197, -0.300483, -0.003694, 0.277225, -0.409483, -0.401853, 0.108279, 0.109985, 0.104892, 0.035166, 0.044731, 0.075581, 0.245592, 0.089389, 0.08887, 0.144392, 0.13938, 0.112839, 0.059091, 0.090384, 0.043859, 0.058394, 0.076555, 0.053533, 0.107455, 0.106604, 0.109638, 0.114172, 0.105331, 0.117579]"
O=C1C=C2C(C)(C(C(O)c3cc(CO)ccc3)CCC2)CC1,"[-0.523258, 0.508484, -0.335926, 0.147402, 0.11345, -0.382875, -0.069379, 0.187221, -0.551185, 0.032563, -0.206174, 0.080504, 0.081404, -0.546536, -0.152242, -0.089657, -0.15142, -0.165436, -0.114395, -0.17476, -0.162401, -0.255003, 0.126075, 0.116201, 0.116442, 0.10967, 0.071904, 0.034433, 0.365991, 0.109855, 0.054934, 0.055322, 0.382852, 0.110305, 0.105252, 0.106574, 0.077669, 0.074662, 0.073619, 0.075396, 0.094233, 0.088084, 0.081192, 0.087982, 0.104894, 0.106075]"
Cn1c(=O)c2c(N3CCCc4ccccc43)ccnc2n(C)c1=O,"[-0.197268, -0.204387, 0.502979, -0.516367, -0.29744, 0.253673, -0.139103, -0.017944, -0.153613, -0.154219, 0.028302, -0.148469, -0.116993, -0.096654, -0.176582, 0.125029, -0.28094, 0.140725, -0.429937, 0.3391, -0.1454, -0.201876, 0.576508, -0.570268, 0.121179, 0.1129, 0.121821, 0.083394, 0.088861, 0.081683, 0.088959, 0.088087, 0.085495, 0.110334, 0.101582, 0.107313, 0.119697, 0.129819, 0.091232, 0.111335, 0.11004, 0.127412]"
BrC1=NOC(CNC(=O)OC(C)(C)C)C1,"[-0.068748, 0.195318, -0.222642, -0.153209, 0.165624, -0.036298, -0.464592, 0.72582, -0.62533, -0.364793, 0.457873, -0.42297, -0.437167, -0.439427, -0.256632, 0.07369, 0.097364, 0.086078, 0.316473, 0.120147, 0.119721, 0.121803, 0.120252, 0.128536, 0.126366, 0.123385, 0.122089, 0.128806, 0.132278, 0.130184]"
C/C1=N/CC/N=C\CC(C)(C)NCCNC(C)(C)C1,"[-0.425271, 0.358008, -0.4172, -0.007964, 0.004121, -0.379994, 0.165357, -0.25242, 0.347459, -0.420929, -0.409848, -0.476409, -0.002366, -0.004494, -0.440936, 0.355042, -0.427959, -0.40187, -0.293396, 0.131623, 0.116328, 0.12404, 0.045189, 0.07579, 0.057638, 0.062252, 0.052789, 0.1029, 0.088283, 0.109227, 0.117125, 0.115458, 0.113044, 0.108977, 0.114637, 0.238606, 0.056864, 0.054122, 0.067127, 0.039291, 0.239105, 0.114091, 0.111574, 0.114013, 0.119983, 0.116945, 0.116438, 0.103927, 0.103683]"
CS(=O)(=O)Nc1cccc(OC2CC2)c1C(N)=O,"[-0.535823, 1.278568, -0.5685, -0.586875, -0.543904, 0.277027, -0.253723, -0.034992, -0.273766, 0.268102, -0.248055, 0.165851, -0.26935, -0.262774, -0.286155, 0.63647, -0.693439, -0.563109, 0.187327, 0.193151, 0.185877, 0.311712, 0.120562, 0.10843, 0.124971, 0.067486, 0.122429, 0.132547, 0.118109, 0.133612, 0.348297, 0.339937]"
O=C1NCC2CN(Cc3ccc(Oc4ccccc4)o3)CCN12,"[-0.612817, 0.618708, -0.483664, -0.014344, 0.091648, -0.100501, -0.176338, -0.106177, 0.183776, -0.237783, -0.330584, 0.378813, -0.244137, 0.268335, -0.216572, -0.067258, -0.132628, -0.070649, -0.21119, -0.222815, -0.059604, -0.028235, -0.264802, 0.325896, 0.078724, 0.068779, 0.06211, 0.087268, 0.057594, 0.097696, 0.078224, 0.152457, 0.165092, 0.120441, 0.103943, 0.104549, 0.103802, 0.132911, 0.056409, 0.076977, 0.073309, 0.092633]"
S=c1[nH]c(N)nc(C)c1CCCNc1ccccc1,"[-0.56351, 0.285168, -0.36664, 0.609538, -0.685602, -0.556505, 0.330819, -0.399685, -0.125452, -0.131581, -0.151566, 0.030808, -0.412344, 0.239937, -0.230589, -0.079103, -0.160704, -0.080042, -0.228083, 0.324905, 0.357583, 0.35435, 0.135395, 0.137882, 0.134243, 0.078457, 0.081122, 0.074024, 0.080364, 0.064174, 0.055051, 0.279102, 0.106958, 0.099424, 0.098447, 0.098493, 0.11516]"
O=C(NN=Cc1ccc(O)cc1)c1onc(-c2ccccc2)n1,"[-0.467646, 0.4576, -0.26971, -0.151532, 0.026878, 0.012738, -0.083019, -0.217312, 0.340572, -0.49326, -0.258214, -0.098773, 0.267801, -0.079229, -0.250999, 0.297564, 0.011518, -0.101999, -0.093665, -0.080664, -0.093907, -0.108713, -0.415476, 0.300075, 0.095382, 0.110546, 0.140558, 0.400735, 0.131936, 0.110738, 0.114119, 0.111667, 0.108104, 0.111879, 0.113709]"
CCC1CNC(C)CN1c1c(C)ccnc1Cl,"[-0.322426, -0.124428, 0.093944, -0.033987, -0.473397, 0.18837, -0.387673, -0.084802, -0.21473, 0.023043, 0.150584, -0.374871, -0.207559, 0.106119, -0.411046, 0.232166, -0.136364, 0.100673, 0.088092, 0.104351, 0.081341, 0.067462, 0.021968, 0.077821, 0.053224, 0.253404, 0.024159, 0.115945, 0.114548, 0.107833, 0.083384, 0.060675, 0.134821, 0.128087, 0.134935, 0.129332, 0.095003]"
Cn1cncc1-c1ncc2c(Br)ccn2n1,"[-0.231738, 0.066774, 0.078889, -0.406033, -0.034942, -0.028427, 0.303991, -0.368057, 0.111353, -0.011564, -0.005845, -0.083625, -0.202162, -0.085542, 0.218928, -0.327756, 0.114721, 0.122498, 0.115201, 0.122905, 0.121211, 0.109205, 0.155154, 0.144861]"
Clc1ccc(Cn2nc[n+](N[N+]([O-])=O)c2)cc1,"[-0.103008, 0.165, -0.141812, -0.115181, 0.030548, -0.088679, 0.196904, -0.229718, 0.117938, 0.123272, -0.294771, 0.674895, -0.339048, -0.312102, 0.060122, -0.117645, -0.147488, 0.137703, 0.127012, 0.136886, 0.134167, 0.198359, 0.337742, 0.183225, 0.125236, 0.140444]"
COc1ccc2c(c1)S(=O)(=O)N(C(C)(C)C)C2=O,"[-0.13581, -0.198236, 0.283069, -0.221855, -0.029037, -0.102826, -0.086907, -0.181068, 1.152927, -0.54506, -0.54428, -0.395878, 0.404937, -0.419767, -0.419214, -0.428302, 0.503453, -0.491845, 0.116988, 0.102522, 0.10233, 0.132731, 0.124092, 0.152407, 0.126513, 0.121848, 0.123392, 0.12188, 0.125811, 0.123453, 0.124619, 0.133151, 0.123963]"
CC(N)c1c(F)cccc1OC1CCCCC1C,"[-0.403539, 0.251977, -0.718882, -0.184116, 0.275501, -0.15099, -0.28036, -0.044075, -0.264023, 0.247235, -0.26529, 0.170844, -0.183537, -0.116362, -0.127112, -0.149451, 0.015541, -0.356019, 0.108776, 0.112456, 0.107374, 0.053297, 0.27666, 0.283349, 0.13532, 0.109416, 0.121729, 0.038945, 0.088041, 0.079672, 0.067283, 0.065072, 0.066668, 0.068491, 0.066139, 0.072722, 0.049177, 0.102068, 0.107937, 0.102064]"
Cc1nnc(N2CCc3ccccc32)c(C#N)c1C,"[-0.394838, 0.184357, -0.202232, -0.23045, 0.258494, -0.133112, -0.020312, -0.171353, 0.033543, -0.147305, -0.120214, -0.093763, -0.180525, 0.131353, -0.116455, 0.28816, -0.43709, 0.116747, -0.370673, 0.128682, 0.128299, 0.133579, 0.08098, 0.086659, 0.102017, 0.098722, 0.111141, 0.102603, 0.107467, 0.117443, 0.131405, 0.140636, 0.136037]"
NS(=O)(=O)c1cc(O)cc(S(N)(=O)=O)c1,"[-0.818638, 1.230836, -0.581411, -0.586643, -0.067961, -0.220537, 0.349642, -0.485998, -0.180359, -0.07547, 1.232186, -0.81239, -0.582863, -0.584309, -0.118046, 0.367382, 0.365456, 0.149915, 0.408163, 0.151828, 0.366837, 0.35813, 0.134252]"
Cn1c(O)c(-c2cc(O)on2)c(=O)c2ccccc12,"[-0.210556, -0.086714, 0.425508, -0.45538, -0.329067, 0.261054, -0.432105, 0.478383, -0.470897, -0.144832, -0.330299, 0.399925, -0.516927, -0.116103, -0.074178, -0.121139, -0.064291, -0.195845, 0.161737, 0.135273, 0.11811, 0.115949, 0.380928, 0.186654, 0.433221, 0.113522, 0.111268, 0.110371, 0.116428]"
CC(C)c1nc(C2CC(=O)Nc3c2c(C(C)(C)C)nn3C)co1,"[-0.3565, 0.031762, -0.354136, 0.371573, -0.493032, 0.129508, 0.024547, -0.294421, 0.59883, -0.563653, -0.436001, 0.193283, -0.215807, 0.108092, 0.232137, -0.379898, -0.375906, -0.376222, -0.391561, 0.118432, -0.236537, -0.073354, -0.175525, 0.114461, 0.113285, 0.111607, 0.084324, 0.111539, 0.113896, 0.11079, 0.087813, 0.131019, 0.134748, 0.335106, 0.112175, 0.11029, 0.107775, 0.108885, 0.109532, 0.100294, 0.103884, 0.106479, 0.10613, 0.112732, 0.138091, 0.115698, 0.133837]"
Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C#Cc2ccccc2)N3C)cc1,"[-0.373084, 0.153341, -0.165337, -0.125625, 0.066417, -0.01562, -0.210479, 0.117657, -0.186116, -0.189536, 0.090213, -0.005553, -0.086399, -0.173937, 0.145986, -0.140428, -0.092751, -0.106943, -0.095632, -0.135162, -0.218539, -0.224855, -0.151244, -0.168305, 0.115712, 0.11391, 0.113769, 0.104768, 0.096385, 0.058834, 0.084632, 0.079687, 0.054487, 0.080551, 0.074642, 0.079418, 0.079885, 0.062089, 0.080184, 0.111097, 0.10361, 0.104231, 0.106121, 0.108032, 0.099648, 0.097064, 0.078217, 0.101699, 0.103261]"
Cc1cccc2c1C(CN)N(C)CC2N1CCCNCC1,"[-0.371601, 0.116131, -0.175936, -0.101644, -0.137651, 0.015832, -0.05831, 0.046036, 0.018899, -0.686433, -0.203187, -0.224655, -0.097682, 0.047409, -0.199534, -0.026955, -0.183168, 0.031153, -0.445536, -0.012438, -0.061936, 0.115662, 0.120053, 0.117809, 0.105766, 0.099095, 0.098454, 0.045652, 0.066022, 0.068555, 0.282667, 0.272554, 0.098556, 0.081641, 0.107553, 0.072257, 0.076208, 0.051639, 0.067164, 0.044447, 0.077935, 0.072988, 0.044618, 0.066344, 0.232629, 0.052842, 0.05898, 0.042871, 0.070247]"
CN1CC(S(=O)(=O)Nc2ccc3oc(O)nc3c2)C=C1C(N)=O,"[-0.227564, -0.102612, -0.040678, -0.13008, 1.17154, -0.567482, -0.597759, -0.549593, 0.241829, -0.200133, -0.154541, 0.149476, -0.245008, 0.637644, -0.481965, -0.579726, 0.178198, -0.268578, -0.251853, 0.04259, 0.587672, -0.68564, -0.547733, 0.082136, 0.101633, 0.113701, 0.094488, 0.088627, 0.134324, 0.337091, 0.126418, 0.136879, 0.445363, 0.140846, 0.130603, 0.337659, 0.352229]"
Cc1sc2nc[nH]c(=O)c2c1S(=O)(=O)N1CCCCC1,"[-0.379024, 0.126373, 0.062435, 0.174218, -0.422803, 0.278883, -0.365128, 0.538484, -0.531356, -0.153635, -0.188528, 1.133075, -0.562769, -0.570918, -0.305138, -0.011106, -0.147544, -0.123856, -0.148169, -0.013041, 0.145028, 0.1377, 0.127665, 0.101091, 0.344439, 0.064132, 0.081207, 0.083829, 0.076593, 0.072061, 0.070012, 0.077154, 0.083556, 0.082392, 0.062685]"
COc1ccc(Cl)c2c1c(C(C)(C)CN)c(C)n2C,"[-0.138577, -0.154504, 0.221522, -0.269662, -0.155583, 0.042711, -0.136107, 0.0517, -0.133222, -0.135829, 0.205502, -0.380768, -0.380067, 0.013853, -0.672777, 0.142868, -0.379671, -0.012954, -0.218781, 0.108999, 0.096885, 0.096969, 0.118317, 0.121556, 0.10287, 0.095013, 0.094455, 0.101635, 0.110249, 0.11003, 0.061311, 0.018469, 0.270404, 0.275893, 0.125258, 0.130987, 0.122118, 0.117458, 0.103947, 0.107522]"
CCOC(=O)C1CCCN(c2ncnc(-n3ccnc3)c2N)C1,"[-0.364599, 0.120719, -0.294547, 0.58938, -0.532434, -0.13088, -0.131879, -0.143272, -0.021642, -0.210124, 0.2637, -0.425525, 0.241552, -0.423202, 0.238565, -0.019116, -0.127079, -0.036154, -0.396611, 0.116975, 0.071196, -0.60229, -0.032073, 0.11507, 0.116874, 0.11579, 0.065355, 0.066737, 0.10398, 0.078068, 0.083839, 0.076197, 0.079087, 0.05203, 0.08126, 0.082099, 0.136821, 0.121078, 0.117962, 0.309804, 0.311089, 0.070671, 0.065528]"
NCCn1nc(Br)c(Br)c1Br,"[-0.681653, 0.047029, -0.072121, 0.15119, -0.319426, 0.130912, -0.047615, -0.102805, -0.03521, 0.055364, -0.016916, 0.289196, 0.287011, 0.048479, 0.068603, 0.087743, 0.110221]"
O=C1C(Nc2ccccc2)=CC(=O)c2noc(N(CCO)CCO)c21,"[-0.464859, 0.398776, 0.179527, -0.326397, 0.224258, -0.181139, -0.077579, -0.113019, -0.078643, -0.190774, -0.366496, 0.425472, -0.467234, 0.092563, -0.197463, -0.105908, 0.352745, -0.10471, -0.079923, 0.108222, -0.571973, -0.084543, 0.102395, -0.561547, -0.307583, 0.302666, 0.127842, 0.111329, 0.108767, 0.109939, 0.126429, 0.144233, 0.099167, 0.103686, 0.066804, 0.043722, 0.358097, 0.10739, 0.101744, 0.052786, 0.076675, 0.354556]"
CCC(C(=O)Nc1nc(Cc2cccc(F)c2)n[nH]1)N1CCCC1=O,"[-0.321252, -0.120101, -0.002125, 0.528575, -0.516324, -0.442063, 0.478424, -0.559965, 0.35394, -0.243772, 0.153406, -0.178161, -0.057682, -0.244453, 0.308401, -0.170352, -0.295221, -0.354513, -0.205036, -0.208294, -0.025322, -0.123894, -0.258808, 0.522937, -0.567546, 0.10868, 0.098991, 0.109671, 0.078321, 0.095292, 0.107798, 0.324461, 0.120517, 0.121566, 0.108715, 0.109357, 0.136171, 0.14465, 0.326587, 0.072281, 0.06935, 0.087733, 0.084984, 0.122792, 0.121283]"
Nc1nc(-c2ccco2)nc(SCc2ccccc2)c1N,"[-0.632056, 0.416898, -0.516656, 0.348091, 0.113907, -0.191795, -0.205525, 0.044777, -0.137414, -0.441826, 0.151675, -0.102739, -0.171697, 0.106623, -0.145151, -0.093863, -0.103994, -0.09401, -0.149626, 0.013832, -0.651841, 0.344998, 0.322584, 0.148083, 0.144776, 0.116349, 0.114063, 0.112975, 0.109504, 0.105191, 0.103121, 0.105327, 0.112645, 0.298525, 0.304247]"
N=c1n(N)c2ccccc2n1CC(=O)c1cccs1,"[-0.754666, 0.463272, -0.053708, -0.549483, 0.056916, -0.176283, -0.117425, -0.106582, -0.179146, 0.114612, -0.168666, -0.137611, 0.434905, -0.437461, -0.135674, -0.089134, -0.118137, -0.15416, 0.099704, 0.322557, 0.283053, 0.290767, 0.120875, 0.102999, 0.105161, 0.120697, 0.113689, 0.119329, 0.137051, 0.135346, 0.157204]"
c1cncc(O[C@@H]2[C@H]3CC[C@@H]2N([C@@H]2CCOC2)C3)c1,"[-0.117379, 0.039338, -0.324761, -0.020065, 0.226643, -0.246653, 0.123734, -0.069928, -0.147226, -0.196046, 0.051925, -0.25661, 0.09877, -0.234427, 0.074871, -0.311292, 0.014392, -0.055351, -0.197063, 0.119476, 0.082653, 0.109663, 0.060157, 0.079552, 0.078608, 0.077592, 0.081475, 0.083558, 0.07009, 0.056422, 0.087645, 0.086872, 0.036716, 0.060089, 0.057363, 0.065933, 0.070705, 0.058378, 0.124182]"
C=C1c2c(O)c(C)c(O)c(C(C)=O)c2O[C@]12C=C(C(=O)O)C(=O)C2,"[-0.391924, 0.073497, -0.228146, 0.303168, -0.445221, -0.149133, -0.347867, 0.32216, -0.475295, -0.330424, 0.542137, -0.460487, -0.526311, 0.264592, -0.245451, 0.26668, -0.054539, -0.181941, 0.695631, -0.569133, -0.550556, 0.502559, -0.477683, -0.35386, 0.145636, 0.145457, 0.414661, 0.119573, 0.134416, 0.119777, 0.381763, 0.136354, 0.153501, 0.154027, 0.158454, 0.438361, 0.148837, 0.166732]"
Cn1c(=O)c2nc(Cl)n(CC(=O)c3ccccc3)c2n(C)c1=O,"[-0.204565, -0.192155, 0.475967, -0.510686, -0.089336, -0.395603, 0.287878, -0.044542, -0.089022, -0.148859, 0.458783, -0.424648, -0.052426, -0.109507, -0.084406, -0.084464, -0.082384, -0.121653, 0.203271, -0.125178, -0.217175, 0.567395, -0.560842, 0.124553, 0.114594, 0.120392, 0.120341, 0.125112, 0.117238, 0.114634, 0.112402, 0.110234, 0.116268, 0.114086, 0.135841, 0.118464]"
CC1CN2CC(O)CC2CN1Cc1cc2ccccc2nc1N(C)C,"[-0.38569, 0.143756, -0.065194, -0.216243, -0.110412, 0.262498, -0.593457, -0.265462, 0.100355, -0.076294, -0.22313, -0.063228, -0.025642, -0.123023, 0.023813, -0.135478, -0.108255, -0.086875, -0.175939, 0.206156, -0.432319, 0.291467, -0.156812, -0.211723, -0.216177, 0.108744, 0.115402, 0.11318, 0.020694, 0.059806, 0.06356, 0.071239, 0.058474, 0.046432, 0.377824, 0.099536, 0.097225, 0.025032, 0.056829, 0.065651, 0.051341, 0.087017, 0.111479, 0.108869, 0.105611, 0.105748, 0.119665, 0.100615, 0.095906, 0.091659, 0.100709, 0.078634, 0.106427]"
OC12CCCCC1C(Cc1ccc(Br)o1)NCC2,"[-0.605319, 0.333265, -0.224635, -0.109655, -0.119843, -0.147438, -0.106731, 0.145973, -0.250181, 0.244901, -0.248301, -0.232725, 0.17855, -0.081283, -0.186562, -0.472009, 0.042389, -0.258248, 0.376813, 0.084875, 0.079214, 0.068182, 0.060319, 0.066065, 0.055713, 0.071105, 0.062903, 0.075469, 0.051079, 0.105092, 0.112899, 0.155442, 0.158946, 0.239345, 0.051209, 0.04201, 0.092914, 0.088258]"
CC(C)(C(=O)O)c1nc(-c2ccc(N)cc2)cs1,"[-0.363801, 0.057707, -0.363276, 0.631336, -0.539735, -0.537698, 0.155777, -0.349641, 0.178401, -0.010735, -0.09937, -0.236269, 0.311949, -0.680472, -0.238014, -0.104166, -0.286669, 0.036209, 0.122696, 0.121763, 0.121344, 0.121897, 0.126309, 0.114645, 0.429999, 0.104922, 0.120909, 0.328556, 0.334995, 0.120233, 0.104406, 0.165793]"
Clc1ccc(Cn2cnc(Cl)n2)c(Cl)c1,"[-0.119366, 0.174047, -0.158046, -0.10145, -0.002277, -0.079301, 0.144214, 0.104631, -0.453483, 0.342092, -0.060832, -0.391452, 0.11981, -0.077255, -0.217162, 0.131276, 0.122432, 0.108163, 0.122596, 0.141258, 0.150105]"
O=c1nc[nH]cc1-c1nc(-c2cccc(F)c2)no1,"[-0.508948, 0.55005, -0.460609, 0.279894, -0.274279, 0.136496, -0.227457, 0.391433, -0.482462, 0.293511, 0.051068, -0.133219, -0.059226, -0.222843, 0.310773, -0.163182, -0.247291, -0.265714, -0.05591, 0.102093, 0.341759, 0.123896, 0.11258, 0.116151, 0.143646, 0.147791]"
O=C1O[C@@H](C)CCC[C@H]2O[C@@H]2C(=O)c2c(O)cc(O)cc2C1,"[-0.517368, 0.657996, -0.370047, 0.277201, -0.424935, -0.201716, -0.102179, -0.177406, 0.130438, -0.269058, -0.026145, 0.430929, -0.478772, -0.288928, 0.388715, -0.487722, -0.408369, 0.391456, -0.474454, -0.318533, 0.19301, -0.351329, 0.045633, 0.130993, 0.120753, 0.130337, 0.066438, 0.084078, 0.08039, 0.06831, 0.087369, 0.089095, 0.080923, 0.082323, 0.386148, 0.156641, 0.406153, 0.142936, 0.141528, 0.12717]"
CC1OCN=C1C(=O)NCCC1=c2ccccc2=NC1,"[-0.39657, 0.195819, -0.34401, 0.175521, -0.364006, 0.105002, 0.500672, -0.543183, -0.400604, 0.04127, -0.200955, 0.085107, -0.062069, -0.109837, -0.110808, -0.061463, -0.171864, 0.238811, -0.443655, -0.077904, 0.122063, 0.127105, 0.121292, 0.061291, 0.069825, 0.076094, 0.310715, 0.086491, 0.07395, 0.096802, 0.105233, 0.104715, 0.108124, 0.107092, 0.121123, 0.124738, 0.12807]"
CNS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)o2)s1,"[-0.153283, -0.490581, 1.178165, -0.586792, -0.572925, -0.206187, -0.090861, -0.161752, 0.018776, -0.00047, -0.409103, 0.492484, -0.571174, 0.071745, -0.149584, -0.248951, 0.260137, -0.061357, -0.169351, 0.123446, 0.10463, 0.112184, 0.090844, 0.319025, 0.133367, 0.14129, 0.090634, 0.089856, 0.310483, 0.163596, 0.171709]"
Cc1ccc2c(c1)-c1nc3nnnn3nc1C(C)(C)O2,"[-0.37208, 0.137754, -0.100716, -0.205026, 0.251296, -0.102939, -0.144093, 0.213065, -0.339845, 0.357034, -0.33564, -0.03747, -0.164646, 0.164597, -0.1745, 0.08222, 0.344791, -0.421492, -0.433059, -0.2733, 0.118359, 0.121793, 0.121289, 0.117431, 0.135916, 0.120786, 0.130149, 0.134723, 0.138246, 0.131091, 0.142478, 0.141786]"
CCC1C(=O)Nc2c1cc(C(C)O)c(Cl)c2C,"[-0.326732, -0.072401, -0.135119, 0.557496, -0.547938, -0.423001, 0.127872, -0.009292, -0.168103, -0.05598, 0.283961, -0.41881, -0.575995, 0.052869, -0.097751, 0.009976, -0.353935, 0.104439, 0.100635, 0.107213, 0.075144, 0.07552, 0.116907, 0.333388, 0.114528, 0.051232, 0.107481, 0.123282, 0.119612, 0.356586, 0.12215, 0.121996, 0.12277]"
COc1ccc(OC)c2c1C(O)c1c(OC)ccc(OC)c1C2O,"[-0.131241, -0.2056, 0.194137, -0.221329, -0.213044, 0.191397, -0.205314, -0.129332, -0.090785, -0.09651, 0.214358, -0.565777, -0.074289, 0.198928, -0.198227, -0.13338, -0.220871, -0.22376, 0.202399, -0.196366, -0.136323, -0.075238, 0.218475, -0.573809, 0.09651, 0.098733, 0.110424, 0.121947, 0.117392, 0.110455, 0.096866, 0.097651, 0.038153, 0.359414, 0.091755, 0.106915, 0.093826, 0.118475, 0.11932, 0.092497, 0.094143, 0.107722, 0.03785, 0.36145]"
COCC(=O)NC1CCN(Cc2ccncc2)CC1C(=O)N(C)C,"[-0.130291, -0.235508, -0.089201, 0.53431, -0.564071, -0.451901, 0.176736, -0.210447, -0.025697, -0.193478, -0.077233, 0.134993, -0.208867, 0.098973, -0.365505, 0.095723, -0.190385, -0.043023, -0.177159, 0.477228, -0.539711, -0.099894, -0.231036, -0.22505, 0.084967, 0.08644, 0.099168, 0.108036, 0.092652, 0.257425, 0.055585, 0.101413, 0.088706, 0.075395, 0.052005, 0.090424, 0.065388, 0.122066, 0.082322, 0.081914, 0.114419, 0.061868, 0.077162, 0.0894, 0.107948, 0.118754, 0.105152, 0.102106, 0.116095, 0.103681]"
CC(C)(C)OC(=O)N1CCC(=C2C(=O)OC(C)(C)OC2=O)CC1,"[-0.421098, 0.455881, -0.436988, -0.436345, -0.362362, 0.664417, -0.600297, -0.241505, -0.008103, -0.229645, 0.277582, -0.360179, 0.615101, -0.520172, -0.355681, 0.558687, -0.477551, -0.456495, -0.357156, 0.619301, -0.516238, -0.22788, -0.001032, 0.120353, 0.120135, 0.120772, 0.128807, 0.120848, 0.122893, 0.12792, 0.121987, 0.125583, 0.065051, 0.094827, 0.133403, 0.125868, 0.150035, 0.150086, 0.136192, 0.144474, 0.146408, 0.143637, 0.128984, 0.131978, 0.070695, 0.086825]"
Cc1[nH]cnc1-c1ncc2c(Br)ccn2n1,"[-0.395896, 0.221845, -0.304778, 0.145367, -0.422088, -0.022096, 0.316973, -0.370449, 0.106946, -0.011704, -0.007918, -0.090116, -0.209123, -0.083686, 0.214171, -0.324108, 0.126771, 0.132013, 0.132348, 0.331565, 0.110533, 0.106715, 0.153409, 0.143306]"
O=C1NC(CN2CCCCC2)=C(C(=O)O)C(c2ccccc2)N1,"[-0.623688, 0.689207, -0.428061, 0.265866, -0.116048, -0.203042, -0.030598, -0.149572, -0.113761, -0.146976, -0.014896, -0.305183, 0.650394, -0.581462, -0.538887, 0.149693, 0.033757, -0.136438, -0.092538, -0.107117, -0.094051, -0.138344, -0.469501, 0.310191, 0.105425, 0.087731, 0.07321, 0.060854, 0.07705, 0.070017, 0.065938, 0.062638, 0.080701, 0.073737, 0.052486, 0.052286, 0.414187, 0.066657, 0.104306, 0.104193, 0.102754, 0.104685, 0.109475, 0.322724]"
CCSc1sc(CC)c(C(=O)O)c1C(=O)O,"[-0.313854, -0.086947, -0.083996, -0.052915, 0.070696, 0.080424, -0.11325, -0.318212, -0.167122, 0.658405, -0.548451, -0.514073, -0.090243, 0.678556, -0.545266, -0.526747, 0.110431, 0.116023, 0.109962, 0.092549, 0.093284, 0.099414, 0.09124, 0.103404, 0.10839, 0.105904, 0.418862, 0.42353]"
CCC(C(=O)O)N(C)c1cccc(Cl)c1C(N)=O,"[-0.314438, -0.109832, -0.031692, 0.631199, -0.536451, -0.553904, -0.161865, -0.226176, 0.174377, -0.190609, -0.049309, -0.175031, 0.144411, -0.117496, -0.188341, 0.624659, -0.68917, -0.575175, 0.101502, 0.10448, 0.093639, 0.083579, 0.083776, 0.091237, 0.421477, 0.094823, 0.111527, 0.10495, 0.112032, 0.112341, 0.128101, 0.349491, 0.351887]"
O=S(O)c1ccc(S(=O)(=O)C2CCCC2)cc1,"[-0.586549, 0.753184, -0.616826, -0.057408, -0.081549, -0.069893, -0.084415, 1.036941, -0.598046, -0.586083, -0.127234, -0.151105, -0.112232, -0.112284, -0.132249, -0.076882, -0.08642, 0.438131, 0.129796, 0.130364, 0.106492, 0.080538, 0.088776, 0.075154, 0.068864, 0.072543, 0.070543, 0.086954, 0.086532, 0.129287, 0.125078]"
COC(=O)N[C@@]1(C(F)(F)F)C(=O)N=C(C)C1=C(O)OC,"[-0.1206, -0.297068, 0.706328, -0.576287, -0.462553, -0.000513, 0.733735, -0.232602, -0.253198, -0.23074, 0.525891, -0.458556, -0.537708, 0.421282, -0.408481, -0.374877, 0.519908, -0.459864, -0.196647, -0.155857, 0.101018, 0.104178, 0.108303, 0.321131, 0.146427, 0.142545, 0.13899, 0.426132, 0.11599, 0.114133, 0.139559]"
Cc1nc(SCc2nccn2C(C)C)[nH]c(=O)c1C,"[-0.394661, 0.305771, -0.47516, 0.355308, -0.06379, -0.209909, 0.262709, -0.458547, -0.044399, -0.130452, -0.046153, 0.201827, -0.389443, -0.385188, -0.399775, 0.524793, -0.564899, -0.13394, -0.332986, 0.134, 0.134614, 0.131868, 0.151337, 0.134469, 0.116568, 0.125888, 0.051152, 0.117901, 0.115579, 0.121985, 0.113956, 0.121346, 0.11655, 0.337575, 0.116271, 0.122297, 0.115535]"
CC(N)C(=O)c1nc2cc(Br)ccc2o1,"[-0.376409, 0.14581, -0.698576, 0.332854, -0.407822, 0.279364, -0.382199, 0.146459, -0.184803, 0.109348, -0.125217, -0.118239, -0.159894, 0.18474, -0.200888, 0.126161, 0.116832, 0.122321, 0.074494, 0.296193, 0.288956, 0.153351, 0.130116, 0.147049]"
[O-][N+](=O)c1ccc(-c2c(C)cc(OC)c(=O)c(O)c2)cc1,"[-0.395688, 0.587143, -0.395594, 0.046052, -0.103767, -0.128345, 0.102934, -0.00397, 0.135864, -0.37613, -0.249039, 0.167911, -0.1654, -0.140214, 0.242557, -0.485418, 0.22355, -0.471541, -0.211321, -0.128433, -0.104119, 0.133102, 0.127244, 0.122313, 0.122454, 0.124996, 0.116562, 0.102142, 0.102594, 0.11701, 0.39278, 0.132275, 0.127375, 0.132122]"
O=C(OCc1ccccc1)N1C2C=CC(C1)CC2C(=O)OC,"[-0.59762, 0.662068, -0.305008, 0.034883, 0.073729, -0.141967, -0.093759, -0.109026, -0.094131, -0.155521, -0.261596, 0.114597, -0.168328, -0.128631, 0.013522, -0.039362, -0.168061, -0.157862, 0.5888, -0.52188, -0.254122, -0.125573, 0.083373, 0.081587, 0.10601, 0.103817, 0.103754, 0.103875, 0.109352, 0.083397, 0.122258, 0.109828, 0.084055, 0.07417, 0.073356, 0.085006, 0.087315, 0.110843, 0.101558, 0.109093, 0.102196]"
FC(F)(F)C(Sc1nncn1C1CC1)c1ccccc1,"[-0.240755, 0.776613, -0.248343, -0.239202, -0.229001, -0.060642, 0.172048, -0.277079, -0.256203, 0.08683, -0.045473, 0.085184, -0.243557, -0.250438, 0.077482, -0.137538, -0.082363, -0.093678, -0.083161, -0.123558, 0.142068, 0.135695, 0.071007, 0.128077, 0.129112, 0.133243, 0.129129, 0.106617, 0.106078, 0.106854, 0.109576, 0.115379]"
CNC(=O)CN1CCC2=C(C1)c1c(O)cc(C(C)C)cc1OC2(C)C,"[-0.154054, -0.354992, 0.536542, -0.611204, -0.173891, -0.178965, -0.027671, -0.169425, -0.063568, 0.023283, -0.05611, -0.202073, 0.308172, -0.47255, -0.357057, 0.134695, 0.08853, -0.355652, -0.357633, -0.333225, 0.269039, -0.279852, 0.359295, -0.427649, -0.4184, 0.089434, 0.094655, 0.110592, 0.270292, 0.095103, 0.112271, 0.077973, 0.050991, 0.086534, 0.085936, 0.080684, 0.06257, 0.395139, 0.120346, 0.054268, 0.10316, 0.102967, 0.103772, 0.103291, 0.103399, 0.103932, 0.125905, 0.122534, 0.122604, 0.125638, 0.119617, 0.122341, 0.128471]"
CC(=O)NCCC(O)(P(=O)(O)O)P(=O)(O)O,"[-0.477347, 0.640007, -0.67204, -0.438882, 0.039019, -0.180272, -0.150245, -0.477775, 1.297962, -0.795169, -0.676836, -0.663062, 1.302007, -0.787636, -0.670617, -0.673033, 0.150014, 0.151686, 0.154429, 0.315102, 0.074105, 0.064567, 0.104546, 0.108998, 0.396826, 0.470057, 0.461803, 0.463439, 0.468346]"
CN1CCc2c(c(C3(c4ccccc4)CC3)nn2CC#N)C1,"[-0.232904, -0.17528, -0.019346, -0.199889, 0.08381, -0.126788, 0.111329, 0.072579, 0.063823, -0.140788, -0.097298, -0.109503, -0.099232, -0.137512, -0.238168, -0.244413, -0.383097, 0.092356, -0.077462, 0.307148, -0.437365, -0.029633, 0.103118, 0.077987, 0.098609, 0.049159, 0.078871, 0.098711, 0.101169, 0.104725, 0.103153, 0.10231, 0.103039, 0.109679, 0.114455, 0.120119, 0.116367, 0.119739, 0.134923, 0.15445, 0.074892, 0.052159]"
NCC1(c2cc3ccc(Br)cc3o2)CC1,"[-0.688587, 0.031741, 0.042138, 0.209229, -0.306775, 0.010421, -0.107351, -0.169933, 0.119382, -0.142186, -0.245503, 0.216961, -0.203237, -0.248293, -0.248309, 0.277156, 0.282435, 0.07169, 0.063414, 0.159981, 0.120206, 0.12378, 0.153422, 0.121619, 0.119988, 0.117417, 0.119193]"
O=C1N(C23CC4CC(C2)CC(C3)C4)C(=O)c2c1nccc2,"[-0.441208, 0.472564, -0.294907, 0.272545, -0.234439, 0.045131, -0.194243, 0.050298, -0.243386, -0.193887, 0.049642, -0.244148, -0.195096, 0.506932, -0.462636, -0.115646, 0.099554, -0.309773, 0.101733, -0.130517, -0.017962, 0.092806, 0.090759, 0.051653, 0.070735, 0.071683, 0.049356, 0.092574, 0.086334, 0.075547, 0.071906, 0.05022, 0.087607, 0.091587, 0.071958, 0.070814, 0.099678, 0.129696, 0.124535]"
CC(=O)N[C@@H](CC(C)C)[C@H]1N[C@@H](C(=O)O)C[C@H]1/C=C/Cl,"[-0.486064, 0.629143, -0.631656, -0.446357, 0.129656, -0.229863, 0.132658, -0.362731, -0.363807, 0.090021, -0.452348, 0.03727, 0.643009, -0.572311, -0.55492, -0.202096, -0.00908, -0.111328, -0.067919, -0.137688, 0.154605, 0.147356, 0.148811, 0.282334, 0.05488, 0.080241, 0.070667, 0.041678, 0.102899, 0.101924, 0.099838, 0.100471, 0.10373, 0.099662, 0.045114, 0.266034, 0.101517, 0.431534, 0.101929, 0.101445, 0.081017, 0.108673, 0.140051]"
NCCCCC1=C(c2ccccn2)N=C2C=CC=CC12,"[-0.70762, 0.078061, -0.150975, -0.120115, -0.154441, 0.033797, 0.062782, 0.211923, -0.171243, -0.038742, -0.156462, 0.093575, -0.357035, -0.417021, 0.250726, -0.187837, -0.058682, -0.134394, -0.083615, -0.092661, 0.279677, 0.281024, 0.05452, 0.027788, 0.072791, 0.067991, 0.068293, 0.072011, 0.083064, 0.083215, 0.120874, 0.110893, 0.115595, 0.082039, 0.12544, 0.108988, 0.11156, 0.104761, 0.129454]"
Cc1cc(C)n2c(SCS(=O)(=O)N3CCCCC3)nnc2n1,"[-0.414499, 0.384191, -0.336245, 0.327931, -0.416551, -0.13195, 0.178515, 0.008446, -0.336991, 1.149392, -0.575077, -0.57986, -0.304411, -0.005017, -0.148103, -0.122426, -0.1487, -0.011443, -0.255412, -0.334127, 0.399037, -0.438675, 0.143926, 0.143013, 0.129899, 0.148565, 0.146737, 0.147864, 0.15275, 0.167789, 0.165633, 0.083949, 0.063436, 0.08029, 0.083703, 0.067857, 0.073086, 0.079455, 0.084044, 0.064824, 0.085154]"
CC(C)(NCn1ncc2ccccc2c1=O)c1ccccc1,"[-0.401601, 0.31124, -0.420824, -0.466437, 0.104369, -0.01269, -0.220692, -0.0246, 0.057306, -0.131699, -0.073072, -0.090174, -0.085757, -0.068043, 0.432246, -0.543962, 0.03445, -0.14754, -0.10176, -0.110902, -0.096902, -0.132366, 0.115891, 0.121744, 0.108035, 0.116047, 0.114578, 0.11966, 0.263924, 0.080044, 0.076476, 0.104665, 0.117225, 0.111055, 0.113361, 0.118268, 0.105761, 0.102426, 0.100206, 0.100379, 0.099666]"
COc1cc(C)c(Cl)c(C)c1C(C)(CN)CO,"[-0.132868, -0.179354, 0.214581, -0.306945, 0.125659, -0.364358, -0.00272, -0.12737, 0.079527, -0.374124, -0.105501, 0.119397, -0.397143, 0.01523, -0.668206, 0.065749, -0.552794, 0.095181, 0.108652, 0.099017, 0.123371, 0.11842, 0.11599, 0.123128, 0.113389, 0.122731, 0.120939, 0.116651, 0.101282, 0.109567, 0.049269, 0.063713, 0.28972, 0.278266, 0.039572, 0.066791, 0.335591]"
FC(F)(F)C(F)(F)c1oc(=O)c2c(n1)cccc2,"[-0.208584, 0.639197, -0.205422, -0.206405, 0.280171, -0.157381, -0.158893, 0.317516, -0.261165, 0.591471, -0.477453, -0.145917, 0.242848, -0.403199, -0.151972, -0.046684, -0.084928, -0.062834, 0.137599, 0.119401, 0.117366, 0.125268]"
O=C(OC)N1[C@@H]2C[C@@](O)(C#Cc3cc(C)ccc3)[C@H](C1)CC2,"[-0.599779, 0.657707, -0.283525, -0.119023, -0.269042, 0.129371, -0.251228, 0.37076, -0.572727, -0.183835, -0.116088, 0.135994, -0.200746, 0.166086, -0.379247, -0.161376, -0.086124, -0.149783, -0.086672, -0.027164, -0.142477, -0.182157, 0.107317, 0.097651, 0.100638, 0.065661, 0.117648, 0.107542, 0.379713, 0.118711, 0.120601, 0.119787, 0.121647, 0.110175, 0.105646, 0.116346, 0.084722, 0.085187, 0.069534, 0.08022, 0.075985, 0.081038, 0.085307]"
COc1cc(C(C)(C)CN2CCNCC2)cc(OC)c1OC,"[-0.128539, -0.200473, 0.176676, -0.298909, 0.087778, 0.172219, -0.381872, -0.376198, -0.08466, -0.185912, -0.062894, -0.009594, -0.450158, 0.007849, -0.045829, -0.29921, 0.178255, -0.200366, -0.130793, -0.002697, -0.217825, -0.139156, 0.096509, 0.087076, 0.099278, 0.123208, 0.105864, 0.111252, 0.111489, 0.106776, 0.102225, 0.109814, 0.064086, 0.059614, 0.075047, 0.049446, 0.071433, 0.052812, 0.2409, 0.046165, 0.05618, 0.04998, 0.067731, 0.123944, 0.096446, 0.10016, 0.088553, 0.094382, 0.09572, 0.106221]"
CCOC(=O)c1c(C2CCC2)nn(-c2cccnc2)c1N,"[-0.365817, 0.121417, -0.271146, 0.598158, -0.572039, -0.382009, 0.198328, -0.011525, -0.153376, -0.132227, -0.158556, -0.364352, 0.018045, 0.122368, -0.117718, -0.123855, 0.07876, -0.323889, 0.006154, 0.36124, -0.641106, 0.115982, 0.115822, 0.113965, 0.059574, 0.064001, 0.070783, 0.073003, 0.078867, 0.071281, 0.072291, 0.075373, 0.07706, 0.13382, 0.125637, 0.088012, 0.100695, 0.333623, 0.343358]"
CN(C)CC[S+](O)C(c1ccccc1)c1ccccc1,"[-0.230891, -0.122324, -0.229811, -0.02273, -0.291611, 0.656225, -0.490284, -0.155043, 0.05569, -0.132921, -0.073216, -0.082578, -0.073545, -0.147273, 0.056752, -0.138895, -0.075198, -0.076074, -0.079087, -0.128799, 0.084798, 0.111253, 0.102609, 0.084345, 0.100022, 0.111212, 0.091869, 0.064005, 0.158038, 0.156007, 0.451274, 0.128695, 0.117738, 0.112381, 0.11653, 0.116478, 0.103376, 0.105553, 0.11744, 0.114006, 0.117936, 0.116052]"
NC(=O)c1cc(OC2CC2)cnc1S(N)(=O)=O,"[-0.695014, 0.601788, -0.567015, -0.035068, -0.16366, 0.242607, -0.224223, 0.153438, -0.270797, -0.25777, -0.023006, -0.271665, -0.012282, 1.224721, -0.815719, -0.596087, -0.581817, 0.342901, 0.359334, 0.155032, 0.074199, 0.128386, 0.131946, 0.122664, 0.13452, 0.11215, 0.361174, 0.369263]"
Cc1nn(C)c(-c2nc3c4cnn(C)c4ncn3n2)c1Cl,"[-0.375294, 0.176858, -0.360727, 0.214751, -0.247723, -0.037153, 0.308878, -0.470749, 0.300281, -0.173396, -0.004506, -0.294649, 0.1571, -0.245327, 0.221318, -0.397884, 0.195013, 0.084898, -0.365508, -0.046729, -0.062534, 0.128502, 0.128403, 0.136693, 0.120295, 0.133465, 0.120296, 0.137224, 0.128823, 0.128262, 0.135287, 0.12583]"
S=C(N1CCCC1)NC12CC3CC(C1)CC(C2)C3,"[-0.606152, 0.381127, -0.131572, -0.015259, -0.133162, -0.138176, -0.007668, -0.417399, 0.294428, -0.238913, 0.051246, -0.193578, 0.048705, -0.238748, -0.193069, 0.052546, -0.24167, -0.197715, 0.064972, 0.071412, 0.078536, 0.08245, 0.077501, 0.085662, 0.061371, 0.067203, 0.266852, 0.081532, 0.082965, 0.048777, 0.069086, 0.077913, 0.048207, 0.082251, 0.082037, 0.069716, 0.069793, 0.046548, 0.084884, 0.083884, 0.070733, 0.070747]"
FCC(c1ccc(O)cc1)C(C#N)c1ccc(O)cc1,"[-0.18953, 0.089663, -0.084534, 0.030718, -0.11197, -0.250251, 0.327561, -0.505056, -0.216874, -0.111026, -0.06222, 0.301151, -0.460264, 0.031948, -0.114744, -0.208375, 0.325458, -0.510654, -0.248226, -0.11471, 0.054387, 0.057869, 0.085382, 0.100744, 0.127686, 0.397558, 0.133354, 0.109748, 0.108032, 0.116181, 0.136495, 0.411341, 0.129987, 0.113171]"
COc1ccc2c(c1)CCCC2OC(=O)c1csnn1,"[-0.130817, -0.217374, 0.263449, -0.232796, -0.10316, -0.053598, 0.101226, -0.310717, -0.168769, -0.102625, -0.192773, 0.187639, -0.287328, 0.56761, -0.520813, 0.012249, -0.167722, 0.205549, -0.165128, -0.079861, 0.108879, 0.092983, 0.09548, 0.131133, 0.102259, 0.12036, 0.089522, 0.086361, 0.069333, 0.07177, 0.092546, 0.084178, 0.059016, 0.191939]"
Cn1c(=O)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccco3)nc12,"[-0.20648, -0.144268, 0.639958, -0.571264, -0.479883, 0.551539, -0.511093, -0.201227, -0.041207, 0.765285, -0.238588, -0.252127, -0.239007, -0.195174, 0.227588, 0.126441, -0.188753, -0.195282, 0.06319, -0.132006, -0.388931, 0.334882, 0.116474, 0.116598, 0.131413, 0.348808, 0.137118, 0.154333, 0.14923, 0.122434]"
COc1ccc2c(c1)C=C(C(C)(C)C)NS2(=O)=O,"[-0.132512, -0.206624, 0.290474, -0.246842, -0.037429, -0.211829, 0.168402, -0.275591, -0.356108, 0.229062, 0.207743, -0.383385, -0.37622, -0.384939, -0.496782, 1.215908, -0.604249, -0.599573, 0.099905, 0.113146, 0.099192, 0.12883, 0.124363, 0.145141, 0.122272, 0.116624, 0.110541, 0.117983, 0.116638, 0.112506, 0.112194, 0.120312, 0.120076, 0.108323, 0.33245]"
O=C(Cc1cc[nH]n1)NC12CC3CC(C1)CC(C(F)(F)F)(C3)C2,"[-0.591365, 0.599721, -0.307178, 0.218214, -0.295175, -0.026804, -0.101021, -0.351124, -0.481552, 0.287359, -0.248348, 0.05398, -0.196812, 0.05549, -0.248949, -0.209064, -0.015987, 0.721614, -0.251395, -0.252442, -0.251696, -0.20714, -0.246188, 0.138011, 0.113339, 0.148977, 0.121553, 0.303993, 0.304763, 0.094211, 0.088226, 0.06053, 0.079685, 0.080277, 0.061372, 0.095608, 0.087475, 0.091616, 0.091139, 0.090218, 0.091179, 0.100891, 0.102798]"
Cc1nn(-c2ccc(Br)cc2)c(N)c1C,"[-0.376979, 0.204919, -0.417673, 0.027042, 0.163092, -0.145958, -0.123551, 0.101487, -0.144276, -0.126265, -0.159615, 0.253966, -0.663046, -0.153656, -0.315286, 0.123199, 0.123584, 0.131646, 0.130482, 0.128752, 0.126528, 0.126131, 0.318057, 0.336185, 0.103691, 0.106406, 0.12114]"
O=c1c(O)c(O)cc(C)c2c1CC[C@H]([C@](O)(Cn1cncc1)C)C2,"[-0.493477, 0.339958, 0.047928, -0.451578, 0.2225, -0.470147, -0.283414, 0.134234, -0.373932, 0.024057, -0.059487, -0.137749, -0.153743, -0.06143, 0.335371, -0.57606, -0.117328, 0.04432, 0.085587, -0.427028, -0.056667, -0.149805, -0.442457, -0.18352, 0.394923, 0.405121, 0.122685, 0.123797, 0.124833, 0.118096, 0.092382, 0.091864, 0.079018, 0.081622, 0.067224, 0.388159, 0.099371, 0.100481, 0.116391, 0.115035, 0.131735, 0.126909, 0.123851, 0.124676, 0.091733, 0.08396]"
Nc1nnc2sc(SCC(=O)O)nn2c1=O,"[-0.629789, 0.276066, -0.282577, -0.265741, 0.186399, 0.076322, 0.099825, 0.051916, -0.322704, 0.68715, -0.511893, -0.551909, -0.226603, 0.029135, 0.389214, -0.484107, 0.363204, 0.353579, 0.174858, 0.161508, 0.426148]"
Brc1cc2c(cc1)OC(C1=NCCN1)C2,"[-0.155141, 0.086874, -0.174916, 0.023046, 0.213694, -0.19926, -0.130953, -0.267583, 0.130018, 0.326544, -0.483288, 0.008401, 0.002839, -0.4373, -0.207053, 0.134283, 0.138113, 0.124752, 0.0818, 0.07384, 0.073043, 0.061492, 0.067462, 0.288786, 0.109262, 0.111244]"
c1ccc2c(c1)CCC21CC1c1nc(-c2cnccn2)no1,"[-0.105478, -0.105599, -0.14672, 0.003038, 0.07374, -0.156206, -0.158596, -0.169725, 0.127537, -0.264578, -0.164731, 0.412777, -0.488823, 0.265036, 0.138564, 0.039704, -0.276031, 0.052311, 0.053222, -0.287271, -0.255227, -0.082199, 0.102834, 0.10146, 0.107841, 0.111087, 0.088693, 0.088666, 0.089134, 0.085414, 0.132222, 0.135302, 0.129404, 0.109977, 0.105531, 0.107691]"
O=c1oc2c(cc1)C(=N)c1c(occ1)C2(OC)OC,"[-0.523368, 0.601048, -0.205701, 0.190714, -0.143324, 0.029865, -0.29289, 0.32879, -0.611204, -0.098417, 0.068653, -0.120518, 0.042097, -0.215538, 0.308244, -0.267044, -0.125037, -0.288798, -0.115879, 0.117767, 0.159014, 0.302801, 0.125683, 0.151938, 0.111462, 0.087653, 0.092918, 0.095675, 0.084657, 0.108737]"
COc1cc(OC)c(-c2cc(C)c(CN)c(=O)[nH]2)c(OC)c1,"[-0.134237, -0.207708, 0.326961, -0.420077, 0.280579, -0.197759, -0.129077, -0.268875, 0.26914, -0.315588, 0.187406, -0.375664, -0.194976, 0.060688, -0.708907, 0.506751, -0.645765, -0.371396, 0.280869, -0.191149, -0.133472, -0.414059, 0.106283, 0.106474, 0.114742, 0.134305, 0.107614, 0.10756, 0.113081, 0.131548, 0.127559, 0.129764, 0.127153, 0.06809, 0.064723, 0.278415, 0.282738, 0.32795, 0.104057, 0.114549, 0.103804, 0.145907]"
NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O,"[-0.704376, 0.600657, -0.562628, -0.004544, -0.177589, -0.165751, 0.06123, -0.096445, -0.29322, 0.576364, -0.464556, -0.122215, -0.259236, 1.37361, -0.529957, -0.576703, -0.607176, 0.354714, 0.350012, 0.087059, 0.092641, 0.09777, 0.090226, 0.099065, 0.078754, 0.09859, 0.12423, 0.479475]"
CCOC(=O)Cc1csc2nc(C(C)CC)cn12,"[-0.365409, 0.12285, -0.300301, 0.635371, -0.527599, -0.317695, 0.188207, -0.299913, 0.06194, 0.208121, -0.474692, 0.157671, 0.032076, -0.353602, -0.097339, -0.328535, -0.224122, -0.019128, 0.116324, 0.116674, 0.117813, 0.067665, 0.067314, 0.149306, 0.142739, 0.180411, 0.061056, 0.102025, 0.102661, 0.109956, 0.07395, 0.062454, 0.098099, 0.096345, 0.100486, 0.136823]"
S(=O)(=O)(Cc1c(=O)[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2)c1)C,"[1.175392, -0.60895, -0.592059, -0.334472, -0.117777, 0.547824, -0.528223, -0.47699, 0.648067, -0.554304, -0.213371, 0.308603, -0.339769, 0.10907, 0.047904, -0.552134, 0.218505, -0.585335, -0.276959, 0.042755, -0.536314, 0.154799, 0.166358, 0.349765, 0.060891, 0.061499, 0.060452, 0.050561, 0.377, 0.046371, 0.38443, 0.123288, 0.121491, 0.120232, 0.177746, 0.194579, 0.169073]"
COc1ccc(OC)c(N2C(=O)C(C)CS2(=O)=O)c1,"[-0.129195, -0.216676, 0.244708, -0.209597, -0.202404, 0.168729, -0.193928, -0.128954, 0.117848, -0.351911, 0.513788, -0.51068, -0.017282, -0.345651, -0.33553, 1.191332, -0.564595, -0.567122, -0.257005, 0.093137, 0.109262, 0.093487, 0.124237, 0.1263, 0.109046, 0.098645, 0.094671, 0.105612, 0.123359, 0.1179, 0.118155, 0.165594, 0.164531, 0.15019]"
CC1(C)CC(=O)C2(OC(c3ccc(Cl)cc3)=NS2)C(=O)C1,"[-0.389705, 0.251394, -0.391838, -0.322313, 0.437117, -0.43726, 0.029155, -0.244606, 0.399131, -0.019318, -0.074103, -0.156985, 0.170942, -0.130419, -0.160527, -0.064958, -0.419038, 0.072229, 0.437332, -0.429553, -0.316429, 0.122917, 0.108246, 0.122106, 0.112487, 0.117115, 0.116578, 0.137234, 0.136956, 0.124762, 0.133534, 0.138067, 0.12316, 0.128135, 0.138456]"
COc1cccc(Cn2ncnc2C2(C)CCCO2)c1,"[-0.128976, -0.216267, 0.273753, -0.248236, -0.051355, -0.179887, 0.097821, -0.083946, 0.106207, -0.360736, 0.137331, -0.441782, 0.186084, 0.289648, -0.419658, -0.212709, -0.146531, 0.075843, -0.316364, -0.272265, 0.095757, 0.109842, 0.095448, 0.11952, 0.106558, 0.108037, 0.095898, 0.116784, 0.119834, 0.126914, 0.135676, 0.113697, 0.095622, 0.080565, 0.081268, 0.080592, 0.038578, 0.058894, 0.132542]"
CC1(C)CC1C(=O)N/C(=C\CCS(C)(=O)=O)C(=O)O,"[-0.389809, 0.248514, -0.384852, -0.285561, -0.234892, 0.57055, -0.535416, -0.388891, 0.073063, -0.212393, -0.066397, -0.308228, 1.198356, -0.539941, -0.653665, -0.631401, 0.665348, -0.590448, -0.558008, 0.114639, 0.112254, 0.119905, 0.113169, 0.117153, 0.112506, 0.124295, 0.12612, 0.133072, 0.310329, 0.1162, 0.104401, 0.098564, 0.14732, 0.151643, 0.198465, 0.189688, 0.191534, 0.442818]"
O=C(N1CCN(c2ncccn2)CC1)c1oc(C)nc1-c1ccccc1,"[-0.532335, 0.439887, -0.152794, -0.041146, -0.039078, -0.167603, 0.470762, -0.457952, 0.158192, -0.267243, 0.161601, -0.459694, -0.040594, -0.047352, 0.003086, -0.212587, 0.478231, -0.441973, -0.474959, 0.11671, 0.055179, -0.1264, -0.100199, -0.095182, -0.096479, -0.130206, 0.101926, 0.082523, 0.076933, 0.093329, 0.092251, 0.126588, 0.087754, 0.090028, 0.075116, 0.09429, 0.077048, 0.155548, 0.156631, 0.155929, 0.108589, 0.106216, 0.100024, 0.106155, 0.113253]"
COCC(=O)N1CCN(C(=O)NC(C)C)CC2(CC(=O)N(C)C2)C1,"[-0.140439, -0.217121, -0.078804, 0.470176, -0.546377, -0.159861, -0.056582, -0.048944, -0.242738, 0.605095, -0.578288, -0.490798, 0.268962, -0.393959, -0.394091, -0.07278, 0.110258, -0.333094, 0.522126, -0.571243, -0.136273, -0.207676, -0.104966, -0.083984, 0.090212, 0.097657, 0.082811, 0.089377, 0.094058, 0.095033, 0.075447, 0.081588, 0.095563, 0.284747, 0.056221, 0.11039, 0.11135, 0.117343, 0.114549, 0.113422, 0.108543, 0.081103, 0.088041, 0.135563, 0.127262, 0.104816, 0.111399, 0.09745, 0.072721, 0.076315, 0.085675, 0.082747]"
S(=O)(=O)(Oc1nc(S(=O)(=O)CC(C)C)sc1)C,"[1.321895, -0.570803, -0.570656, -0.371732, 0.418005, -0.355793, -0.038308, 1.085029, -0.594106, -0.556818, -0.340034, 0.157458, -0.360782, -0.3709, 0.203933, -0.354612, -0.544648, 0.142615, 0.146449, 0.055968, 0.106774, 0.115512, 0.107656, 0.108859, 0.110457, 0.110925, 0.196608, 0.210121, 0.211818, 0.21911]"
COC(=O)C1=C(C(=O)O)NC(=O)NC1c1c(O)ccc2ccccc12,"[-0.118542, -0.237965, 0.567874, -0.529873, -0.24505, 0.132664, 0.636191, -0.513524, -0.534424, -0.419063, 0.699079, -0.615679, -0.475719, 0.176098, -0.150634, 0.285616, -0.467576, -0.229233, -0.109539, 0.045823, -0.141282, -0.113339, -0.091115, -0.141687, 0.050094, 0.101609, 0.10594, 0.103911, 0.431026, 0.342801, 0.320385, 0.066871, 0.402516, 0.130254, 0.115155, 0.108131, 0.104917, 0.105243, 0.102048]"
s1c(C(O)C)[n+](Cc2c(N)nc(C)cc2)c(C)c1CCO,"[0.181792, 0.040494, 0.254536, -0.536158, -0.42515, 0.02863, -0.060389, -0.11771, 0.401445, -0.674936, -0.476269, 0.351483, -0.409864, -0.241029, -0.067645, 0.171587, -0.392272, -0.035191, -0.203731, 0.122331, -0.535545, 0.075415, 0.394656, 0.143854, 0.134143, 0.150536, 0.118817, 0.129203, 0.331261, 0.337493, 0.133066, 0.136688, 0.130894, 0.128661, 0.10739, 0.146899, 0.153063, 0.138061, 0.119796, 0.11608, 0.053334, 0.066252, 0.378031]"
N#C/C=C(\C(N)=C(C#N)C#N)c1ccc(-c2cccc(C(=O)O)c2)o1,"[-0.433079, 0.307682, -0.160934, -0.021191, 0.31507, -0.549089, -0.190136, 0.283326, -0.443928, 0.295939, -0.438212, 0.159426, -0.179918, -0.210415, 0.208066, 0.024927, -0.103001, -0.071453, -0.111168, -0.072216, 0.644346, -0.526069, -0.533295, -0.109, -0.172517, 0.162656, 0.359903, 0.356761, 0.162672, 0.160062, 0.119953, 0.11608, 0.117214, 0.409157, 0.122383]"
Cc1nn(C)c(C)c1C=c1sc2nc(=O)c(C)nn2c1=O,"[-0.383917, 0.208435, -0.395628, 0.166982, -0.245905, 0.140859, -0.382312, -0.166615, -0.012615, -0.134972, 0.047213, 0.289419, -0.465008, 0.500268, -0.47826, 0.179212, -0.400224, -0.19636, -0.032672, 0.483967, -0.453498, 0.125921, 0.121866, 0.136846, 0.120881, 0.138028, 0.119094, 0.140175, 0.134514, 0.133192, 0.124875, 0.140531, 0.148409, 0.147298]"
[O-][n+]1c2c(n(O)c(=N)c1C(=O)N)ccc(OC)c2,"[-0.410758, 0.34415, 0.040894, 0.073419, -0.000558, -0.397918, 0.334172, -0.670641, -0.139215, 0.611677, -0.564735, -0.686059, -0.140097, -0.195912, 0.259567, -0.205055, -0.135225, -0.236554, 0.3819, 0.316517, 0.364378, 0.339967, 0.126761, 0.126436, 0.098917, 0.098137, 0.113184, 0.152651]"
COc1cc(N)cc(Br)c1Br,"[-0.127034, -0.194232, 0.260541, -0.373883, 0.361136, -0.660153, -0.320085, 0.112223, -0.111661, -0.102653, -0.104381, 0.100224, 0.115672, 0.098389, 0.136081, 0.333647, 0.336141, 0.140029]"
N#CCC1CCCN1c1ncnc2sc3c(c12)CCCC3,"[-0.482378, 0.341585, -0.232364, 0.139104, -0.176037, -0.14049, -0.020679, -0.20776, 0.344303, -0.449972, 0.264111, -0.424603, 0.190081, -0.00906, -0.003511, 0.013774, -0.162348, -0.150586, -0.124281, -0.116049, -0.145587, 0.138543, 0.135619, 0.061941, 0.084375, 0.093128, 0.087289, 0.08376, 0.086337, 0.059979, 0.080999, 0.084327, 0.075695, 0.073593, 0.076083, 0.073694, 0.075747, 0.093104, 0.088534]"
COCC(NC(=O)c1ccc(Br)c(O)c1)C(C)C,"[-0.137876, -0.238394, 0.010912, 0.106214, -0.448609, 0.535625, -0.558837, -0.006828, -0.146934, -0.110944, -0.005243, -0.102097, 0.294316, -0.482714, -0.252769, 0.075103, -0.364681, -0.365953, 0.079322, 0.077789, 0.100365, 0.057621, 0.052109, 0.073232, 0.287142, 0.116353, 0.12532, 0.407546, 0.141305, 0.052328, 0.104759, 0.10647, 0.101035, 0.100828, 0.103041, 0.113144]"
O=C(OCC)C1=C(C)N=C(C)/C(=C(\OCC)O)C1c1c(C)onc1C,"[-0.543399, 0.574525, -0.278457, 0.119465, -0.365756, -0.241843, 0.296738, -0.398507, -0.458202, 0.357438, -0.420539, -0.265993, 0.455727, -0.300988, 0.120176, -0.362282, -0.490358, 0.058175, -0.183129, 0.25244, -0.39263, -0.097383, -0.317555, 0.234316, -0.386644, 0.062448, 0.064437, 0.115318, 0.114678, 0.11464, 0.124649, 0.127915, 0.118366, 0.126649, 0.137363, 0.124285, 0.061378, 0.056977, 0.120499, 0.119901, 0.120554, 0.416696, 0.080733, 0.138476, 0.146128, 0.135178, 0.141293, 0.130634, 0.135467]"
NCc1cnccc1Cc1cccc(Br)c1,"[-0.679324, 0.029506, -0.039335, 0.047144, -0.353337, 0.088573, -0.194619, 0.104381, -0.216046, 0.1366, -0.16186, -0.067632, -0.156645, 0.128155, -0.138971, -0.200497, 0.28102, 0.284433, 0.075923, 0.065955, 0.084456, 0.083853, 0.118652, 0.107893, 0.104402, 0.10987, 0.112775, 0.124816, 0.119858]"
COCc1cc(Cl)nc(C2CCCC(C)C2)n1,"[-0.136645, -0.232638, -0.01876, 0.306278, -0.304094, 0.351901, -0.113426, -0.441857, 0.416133, -0.064161, -0.144203, -0.124944, -0.157859, 0.084892, -0.365883, -0.179714, -0.468297, 0.102899, 0.083502, 0.083767, 0.08321, 0.082456, 0.151246, 0.07398, 0.075393, 0.076518, 0.067691, 0.068153, 0.067196, 0.072965, 0.044209, 0.103518, 0.100224, 0.099556, 0.078692, 0.0781]"
O=c1c(O)c(C2c3c(cccc3)OC(c3ccccc3)=C2)oc(CO)c1,"[-0.523065, 0.387084, 0.047512, -0.444737, 0.133141, -0.011964, -0.035734, 0.217203, -0.202029, -0.083151, -0.122549, -0.121094, -0.215275, 0.20443, 0.024077, -0.125939, -0.095606, -0.098749, -0.093174, -0.132762, -0.284851, -0.162393, 0.256047, 0.039001, -0.520036, -0.368736, 0.390148, 0.09805, 0.131308, 0.107847, 0.108483, 0.108925, 0.11129, 0.107306, 0.102586, 0.106411, 0.109024, 0.135437, 0.07914, 0.099804, 0.373212, 0.164377]"
COC(C)(CNS(=O)(=O)c1cnn(C)c1)c1ccccc1F,"[-0.123448, -0.28414, 0.287043, -0.42534, -0.043741, -0.530382, 1.197104, -0.604164, -0.600036, -0.248816, 0.01684, -0.32972, 0.226458, -0.261361, -0.021699, -0.124891, -0.107929, -0.123273, -0.066675, -0.23473, 0.268809, -0.151393, 0.090513, 0.087784, 0.083196, 0.128533, 0.128374, 0.124193, 0.084497, 0.095112, 0.325104, 0.136105, 0.126654, 0.136232, 0.131552, 0.140992, 0.112433, 0.107678, 0.107008, 0.139523]"
N#Cc1cccc2c1ncc1c(=O)nc3ccccn3c21,"[-0.431424, 0.282184, -0.008451, -0.07923, -0.081587, -0.091889, -0.039411, 0.190126, -0.348604, 0.143526, -0.164945, 0.547986, -0.5288, -0.534346, 0.378688, -0.203758, -0.018359, -0.168841, 0.022177, -0.041568, 0.164306, 0.135387, 0.125207, 0.108912, 0.110655, 0.150485, 0.127406, 0.138136, 0.116033]"
CCOC(=O)c1cnn2ccn(C3CCN(C)CC3)c12,"[-0.366736, 0.12435, -0.29247, 0.592344, -0.56495, -0.308627, 0.015703, -0.347759, 0.151093, -0.148285, -0.092071, -0.064972, 0.14887, -0.203529, -0.018756, -0.166691, -0.227499, -0.0265, -0.200532, 0.188662, 0.11578, 0.114529, 0.11352, 0.061339, 0.061091, 0.124819, 0.156656, 0.123988, 0.07413, 0.092747, 0.098573, 0.057948, 0.046959, 0.100017, 0.095515, 0.074602, 0.073014, 0.041251, 0.089657, 0.092221]"
O=C(O)[C@]1(O)C=C[C@@H](OCc2ccc([N+](=O)[O-])cc2)[C@H](O)C1,"[-0.51783, 0.595174, -0.5103, 0.235863, -0.549496, -0.172029, -0.119046, 0.122515, -0.288217, 0.013045, 0.110284, -0.139711, -0.103552, 0.039823, 0.582715, -0.400908, -0.399947, -0.106349, -0.123167, 0.217118, -0.608777, -0.28868, 0.43009, 0.383996, 0.129809, 0.120482, 0.05739, 0.072267, 0.075358, 0.124988, 0.126889, 0.131412, 0.122202, 0.053868, 0.35503, 0.116095, 0.111596]"
Fc1ccc(Cc2nnc3n2ccnc3NC)cc1,"[-0.16706, 0.294383, -0.218406, -0.113961, 0.085214, -0.241124, 0.239544, -0.29996, -0.267853, 0.128951, -0.003249, -0.121002, 0.046705, -0.456432, 0.320984, -0.304473, -0.169934, -0.122744, -0.226967, 0.139438, 0.119225, 0.13214, 0.116591, 0.111686, 0.105494, 0.309264, 0.114725, 0.096451, 0.096615, 0.114412, 0.141341]"
Fc1cc(Cn2c3c(nc2)C(=O)C=CC3=O)ccc1,"[-0.164779, 0.312436, -0.289664, 0.104347, -0.082216, 0.038146, -0.061999, 0.028873, -0.37524, 0.117596, 0.42384, -0.419391, -0.152985, -0.163243, 0.425203, -0.437927, -0.170877, -0.048411, -0.233116, 0.143736, 0.106473, 0.116085, 0.128156, 0.142681, 0.143493, 0.115495, 0.110471, 0.142818]"
O=c1[nH]cccc1NS(=O)(=O)c1ccccc1F,"[-0.589799, 0.464774, -0.315307, 0.065534, -0.204967, -0.104875, 0.080126, -0.529296, 1.175152, -0.545886, -0.558549, -0.240823, -0.045547, -0.113702, -0.034349, -0.219854, 0.306935, -0.14331, 0.335467, 0.107067, 0.131067, 0.137012, 0.336098, 0.124044, 0.11895, 0.116828, 0.14721]"
COc1cc(OC)c2c(c1)C(C1CCCCC1)CNC2=O,"[-0.132116, -0.204033, 0.301333, -0.369752, 0.294124, -0.245225, -0.126495, -0.240768, 0.111298, -0.296354, -0.070989, 0.009127, -0.164077, -0.122563, -0.121626, -0.123028, -0.160572, -0.002421, -0.428417, 0.550641, -0.577973, 0.100451, 0.097952, 0.111404, 0.145415, 0.103458, 0.076817, 0.096876, 0.129006, 0.076645, 0.052036, 0.071902, 0.0744, 0.066574, 0.064928, 0.065384, 0.062206, 0.06505, 0.067875, 0.0739, 0.07002, 0.079284, 0.063352, 0.304951]"
CCCn1nc(-c2ccco2)c2sc(N3CCCCC3)nc2c1=O,"[-0.320933, -0.096043, -0.050217, 0.054406, -0.267731, 0.095549, 0.154295, -0.220113, -0.19506, 0.028424, -0.145117, -0.095031, -0.007323, 0.260168, -0.080979, -0.026589, -0.145022, -0.121154, -0.150429, -0.012223, -0.435979, 0.083505, 0.395033, -0.549063, 0.102069, 0.103082, 0.099909, 0.073931, 0.080178, 0.088264, 0.088266, 0.148679, 0.145755, 0.115683, 0.072587, 0.081, 0.081883, 0.089006, 0.071509, 0.070446, 0.090318, 0.08061, 0.074856, 0.089592]"
Nc1cccc2c1CN(c1ccccc1)S(=O)(=O)C21CC1,"[-0.650651, 0.25962, -0.226979, -0.075419, -0.190463, 0.04422, -0.092231, -0.01281, -0.347706, 0.182955, -0.170846, -0.081037, -0.100082, -0.08417, -0.157263, 1.107627, -0.579861, -0.570939, -0.049479, -0.211633, -0.216836, 0.321515, 0.303277, 0.11811, 0.10732, 0.105762, 0.067546, 0.089245, 0.12686, 0.107857, 0.106468, 0.104648, 0.124553, 0.135196, 0.137458, 0.131737, 0.136431]"
COc1ncccc1N(C)C(=O)c1nn(CC(C)C)cc1C(F)F,"[-0.128125, -0.200986, 0.327828, -0.4202, 0.096367, -0.181872, -0.095609, 0.027541, -0.097015, -0.214282, 0.460919, -0.532564, 0.021858, -0.292008, 0.188277, -0.103838, 0.111673, -0.368046, -0.365229, -0.090662, -0.164657, 0.443646, -0.243203, -0.235276, 0.099409, 0.107309, 0.097225, 0.086202, 0.120478, 0.135594, 0.095528, 0.102194, 0.112899, 0.098297, 0.101594, 0.05423, 0.106317, 0.113162, 0.100423, 0.10616, 0.111206, 0.107581, 0.145058, 0.054595]"
Cn1nc2n(c1=O)CCN(CC(O)COCc1ccco1)C2,"[-0.22357, -0.011426, -0.399937, 0.272547, -0.187792, 0.524344, -0.569621, -0.022525, -0.06553, -0.18459, -0.110443, 0.199721, -0.56642, -0.027988, -0.260068, -0.022641, 0.15614, -0.240587, -0.197742, 0.030296, -0.160124, -0.101176, 0.121789, 0.109698, 0.121512, 0.093082, 0.080915, 0.063824, 0.095049, 0.078223, 0.081605, 0.054377, 0.345842, 0.072383, 0.060997, 0.082762, 0.095191, 0.15552, 0.145345, 0.118392, 0.082013, 0.110612]"
Cc1cc(C)cc(-n2c(C)cn3c4c(=O)[nH]c(=O)n(C)c4nc23)c1,"[-0.370531, 0.185001, -0.239161, 0.186402, -0.375899, -0.256334, 0.203254, -0.128933, 0.170007, -0.386174, -0.189803, 0.018633, -0.195556, 0.528847, -0.57197, -0.486473, 0.628945, -0.604293, -0.127876, -0.193028, 0.267723, -0.527084, 0.353979, -0.248862, 0.122225, 0.120505, 0.119566, 0.115022, 0.120847, 0.120685, 0.120553, 0.123038, 0.133566, 0.128521, 0.144348, 0.163052, 0.344978, 0.128505, 0.113581, 0.114392, 0.125804]"
CCc1cccc2c1N(S(=O)(=O)c1ncn(C)c1Cl)CCC2,"[-0.318088, -0.116822, 0.046273, -0.152225, -0.100296, -0.169073, 0.033165, 0.059936, -0.327015, 1.137822, -0.541261, -0.580143, -0.12053, -0.342648, 0.101457, 0.032551, -0.231352, 0.126455, -0.002751, -0.001579, -0.161114, -0.162506, 0.104246, 0.096745, 0.100448, 0.078005, 0.079069, 0.103282, 0.097291, 0.107567, 0.128638, 0.124977, 0.120082, 0.141232, 0.088197, 0.085183, 0.085142, 0.07792, 0.082906, 0.088811]"
NC(CC(=O)O)c1csc(Br)c1,"[-0.708838, 0.206703, -0.33677, 0.708508, -0.568862, -0.568831, 0.046336, -0.246444, 0.094144, 0.009572, -0.061219, -0.217755, 0.288949, 0.296262, 0.062706, 0.138439, 0.129058, 0.425916, 0.155548, 0.14658]"
Clc1cc(-c2nc(NN3CCCCC3)nc(N)n2)c(O)cc1,"[-0.151216, 0.125142, -0.155731, -0.092848, 0.460002, -0.523377, 0.549829, -0.353082, -0.09016, -0.055264, -0.143064, -0.118019, -0.145101, -0.038202, -0.623182, 0.643255, -0.675967, -0.576532, 0.301074, -0.477788, -0.22982, -0.123729, 0.135507, 0.281755, 0.074302, 0.081137, 0.069785, 0.076007, 0.065627, 0.063989, 0.083827, 0.071285, 0.065625, 0.055336, 0.355575, 0.354961, 0.39946, 0.133043, 0.12656]"
CC1CCCN(c2ncnc3c2c(N)nn3CCO)C1,"[-0.359028, 0.061905, -0.15893, -0.141754, -0.027453, -0.142544, 0.362877, -0.490587, 0.276211, -0.480822, 0.275913, -0.31019, 0.376453, -0.665633, -0.441091, 0.079793, -0.093649, 0.099503, -0.547191, -0.057712, 0.103569, 0.106082, 0.107218, 0.049978, 0.075158, 0.070343, 0.085024, 0.08294, 0.081173, 0.058365, 0.074245, 0.333002, 0.322817, 0.090012, 0.102557, 0.071567, 0.050246, 0.377723, 0.065379, 0.07653]"
COc1ncc(Cl)c(N2CCCC2c2nncn2CC(C)C)n1,"[-0.124493, -0.232054, 0.565154, -0.483235, 0.099331, -0.068584, -0.090284, 0.320985, -0.142777, -0.00594, -0.135354, -0.159309, 0.053536, 0.182216, -0.291805, -0.280401, 0.054344, -0.048996, -0.067209, 0.106019, -0.364239, -0.366881, -0.523235, 0.100537, 0.101595, 0.109025, 0.109125, 0.079295, 0.070125, 0.088563, 0.084384, 0.089336, 0.092405, 0.064027, 0.130915, 0.088676, 0.086255, 0.052893, 0.10962, 0.105844, 0.111493, 0.113824, 0.107901, 0.107374]"
Cc1cscc1C(=O)N1c2ccccc2CS1(=O)=O,"[-0.367503, 0.14108, -0.265057, 0.12532, -0.197489, -0.112825, 0.559148, -0.500237, -0.352763, 0.151862, -0.176051, -0.071624, -0.116773, -0.12385, 0.032138, -0.335701, 1.214185, -0.556425, -0.554136, 0.130539, 0.122358, 0.127576, 0.16365, 0.164568, 0.112247, 0.1103, 0.109653, 0.117766, 0.172504, 0.175537]"
NCCc1nc2ccccc2n1C1(c2ccccc2)CC1,"[-0.699558, 0.0973, -0.23915, 0.339156, -0.498985, 0.146354, -0.161016, -0.12214, -0.108908, -0.185048, 0.093178, -0.160763, 0.196731, 0.025142, -0.137246, -0.090674, -0.103894, -0.090514, -0.125893, -0.274818, -0.259452, 0.285893, 0.28345, 0.036332, 0.06479, 0.098694, 0.10803, 0.119792, 0.100063, 0.103069, 0.113349, 0.105435, 0.10159, 0.104497, 0.1041, 0.101913, 0.136595, 0.1304, 0.133213, 0.128994]"
O=C(NC1CC(CO)OC1=O)OCc1ccccc1,"[-0.605859, 0.718212, -0.475141, 0.072721, -0.252602, 0.169143, 0.046384, -0.545267, -0.31158, 0.560934, -0.515998, -0.320106, 0.039816, 0.067928, -0.155091, -0.092309, -0.106116, -0.09682, -0.139107, 0.320703, 0.112967, 0.111914, 0.114914, 0.063622, 0.083399, 0.060059, 0.374973, 0.083023, 0.079931, 0.109551, 0.103865, 0.104266, 0.105873, 0.111797]"
CN1CCc2[nH]c(=O)c(Br)c(C#N)c2C1,"[-0.228897, -0.168663, -0.025648, -0.225468, 0.238957, -0.345447, 0.514198, -0.563438, -0.08089, -0.037448, 0.037105, 0.281353, -0.395885, -0.089732, -0.050468, 0.082149, 0.105827, 0.102139, 0.083876, 0.055099, 0.113845, 0.113131, 0.33446, 0.064907, 0.08494]"
Cn1cc(C=c2sc(=CC(=O)c3ccco3)n(C)c2=O)cn1,"[-0.253212, 0.231839, -0.126358, -0.01345, -0.074467, -0.136779, 0.027747, 0.185966, -0.381091, 0.397387, -0.488524, 0.085409, -0.179341, -0.19886, 0.051991, -0.13704, -0.086239, -0.199483, 0.47491, -0.512285, -0.045888, -0.320341, 0.121687, 0.138167, 0.123242, 0.14514, 0.121618, 0.13356, 0.158653, 0.148322, 0.11909, 0.115765, 0.130572, 0.118727, 0.12357]"
S=C1N(/C=C(\C(=O)OCC)C(=O)C(=O)OCC)C(=O)CC(=O)N1,"[-0.422143, 0.395354, -0.211638, 0.109023, -0.206871, 0.592454, -0.510139, -0.260158, 0.125265, -0.36168, 0.364706, -0.376105, 0.496156, -0.47961, -0.26561, 0.123752, -0.371724, 0.599508, -0.481246, -0.419415, 0.633762, -0.515221, -0.414864, 0.123021, 0.075017, 0.067192, 0.120225, 0.118729, 0.117187, 0.077403, 0.06991, 0.11957, 0.119463, 0.124425, 0.183696, 0.197565, 0.34304]"
S(c1ccccc1)CC(=NN=C1S[C@H](C)C(=O)N1)C,"[-0.116241, 0.064894, -0.135481, -0.088973, -0.101494, -0.087844, -0.138201, -0.232533, 0.330879, -0.271146, -0.322112, 0.321816, -0.092198, -0.049548, -0.344364, 0.571383, -0.522366, -0.415712, -0.418881, 0.110296, 0.108437, 0.103124, 0.107542, 0.119419, 0.124875, 0.110163, 0.125489, 0.121758, 0.129346, 0.126417, 0.351473, 0.138702, 0.138106, 0.132977]"
Cc1cc(N2CCOCC2)nc(-c2ccccc2O)n1,"[-0.401102, 0.379083, -0.373165, 0.372614, -0.169801, -0.071864, 0.041824, -0.300092, 0.031538, -0.068919, -0.483414, 0.422053, -0.115553, -0.096033, -0.144749, -0.067503, -0.258295, 0.306703, -0.484619, -0.503862, 0.129269, 0.127348, 0.130862, 0.139581, 0.093022, 0.079386, 0.076825, 0.056344, 0.081244, 0.054426, 0.090516, 0.082648, 0.110775, 0.104793, 0.105116, 0.125438, 0.39756]"
s1c(Nc2c(OC)cccc2)nc(C2(C)OC(=O)CC2)c1,"[0.008848, 0.328906, -0.386584, 0.09896, 0.181998, -0.195923, -0.131801, -0.232363, -0.066749, -0.125749, -0.147897, -0.470575, 0.14286, 0.308767, -0.416903, -0.316373, 0.634288, -0.554976, -0.277494, -0.196678, -0.299889, 0.315007, 0.112885, 0.101189, 0.098553, 0.122882, 0.109256, 0.107106, 0.122578, 0.126198, 0.128795, 0.131323, 0.13549, 0.134828, 0.101201, 0.104243, 0.163791]"
CCN1CCC([C@@H](C)N[C@@H]2CN3CCC2CC3)CC1,"[-0.357989, 0.015316, -0.237134, -0.021646, -0.183231, -0.013646, 0.173968, -0.398511, -0.494091, 0.112126, -0.084464, -0.245789, -0.020534, -0.17654, -0.007336, -0.180852, -0.021575, -0.166556, -0.016234, 0.107236, 0.102899, 0.100546, 0.058097, 0.051191, 0.044402, 0.067682, 0.072117, 0.075272, 0.043117, 0.044982, 0.110539, 0.110615, 0.108614, 0.232733, 0.022237, 0.073671, 0.061401, 0.06306, 0.060934, 0.070083, 0.070765, 0.056349, 0.06925, 0.071545, 0.060576, 0.063405, 0.07734, 0.079, 0.049463, 0.045596]"
C=Cc1nc2c(C(=N)N)c(-c3ccc(F)cc3)cc(C)n2n1,"[-0.260144, -0.11907, 0.344254, -0.517228, 0.258145, -0.151745, 0.531764, -0.740384, -0.692032, 0.091778, 0.038364, -0.090594, -0.228768, 0.298658, -0.169656, -0.227636, -0.102801, -0.272255, 0.245101, -0.40033, 0.103031, -0.378449, 0.137544, 0.138237, 0.125377, 0.30618, 0.323935, 0.334632, 0.11545, 0.142712, 0.14112, 0.11288, 0.139166, 0.140126, 0.143272, 0.139365]"
O=C1c2cc3c(cc2[C@@H]2N[C@H]4CCC[C@]14O2)OCO3,"[-0.460223, 0.364236, -0.087484, -0.189434, 0.148014, 0.188603, -0.242981, 0.018305, 0.27724, -0.521162, 0.119192, -0.168255, -0.10981, -0.188665, 0.151371, -0.357045, -0.243421, 0.220859, -0.249217, 0.143679, 0.145605, 0.072309, 0.261372, 0.048983, 0.081023, 0.084186, 0.072509, 0.066387, 0.101378, 0.09136, 0.080208, 0.080878]"
Clc1nc2c(nc1Cl)=CC1OCCOC1C=2,"[-0.075748, 0.235562, -0.321001, 0.145875, 0.143287, -0.319358, 0.233544, -0.074999, -0.176453, 0.126022, -0.298031, 0.015266, 0.015854, -0.30052, 0.133373, -0.181081, 0.142225, 0.060002, 0.060692, 0.086376, 0.088538, 0.059237, 0.058055, 0.143283]"
O=C(c1cccc(-c2cc(O)cc(Cl)c2)c1)N1CCCC1,"[-0.562594, 0.476423, -0.017563, -0.121646, -0.084962, -0.139947, 0.070016, 0.110484, -0.27917, 0.35912, -0.493987, -0.335231, 0.19756, -0.135598, -0.257795, -0.162145, -0.177794, -0.006896, -0.136539, -0.136555, -0.019179, 0.114708, 0.110649, 0.11201, 0.139659, 0.403893, 0.151317, 0.126854, 0.117587, 0.062021, 0.077231, 0.078926, 0.073728, 0.075448, 0.080737, 0.069891, 0.059338]"
CC1CC(C)CN(C(=O)CSc2nnc(-c3ccccn3)n2N)C1,"[-0.363827, 0.068801, -0.19854, 0.06342, -0.361977, -0.054929, -0.187, 0.526568, -0.553473, -0.272236, -0.013943, 0.156383, -0.301088, -0.271093, 0.130164, 0.181427, -0.154253, -0.034779, -0.152954, 0.096185, -0.352865, 0.114569, -0.531234, -0.05711, 0.105198, 0.104803, 0.108016, 0.051214, 0.07761, 0.076836, 0.055182, 0.105928, 0.104573, 0.110222, 0.077116, 0.070308, 0.138836, 0.136308, 0.125767, 0.119166, 0.121076, 0.090241, 0.298392, 0.286574, 0.067913, 0.092503]"
CC(=O)OC12CC3(C)CC(C)(C1)CC(OC(C)=O)(C3)C2,"[-0.50215, 0.699315, -0.547033, -0.350843, 0.337518, -0.286051, 0.217416, -0.386626, -0.242555, 0.207035, -0.386621, -0.276074, -0.276365, 0.340158, -0.351476, 0.699107, -0.503739, -0.546097, -0.28762, -0.332074, 0.156705, 0.156882, 0.148036, 0.098921, 0.105803, 0.107922, 0.107334, 0.110774, 0.083836, 0.083549, 0.107745, 0.107647, 0.108412, 0.099278, 0.098308, 0.098214, 0.097576, 0.157089, 0.156944, 0.148396, 0.106764, 0.098542, 0.111898, 0.118201]"
OC1(CNCc2scnc2-c2ccccc2)CNCCOC1,"[-0.564291, 0.253564, -0.062854, -0.409801, -0.005976, -0.057534, 0.039907, 0.012919, -0.349909, 0.115283, 0.055645, -0.12949, -0.094396, -0.10311, -0.095039, -0.131464, -0.091222, -0.415495, -0.031627, 0.027092, -0.281928, -0.035033, 0.366144, 0.0554, 0.072098, 0.236826, 0.059453, 0.085116, 0.139309, 0.111837, 0.105545, 0.104072, 0.106692, 0.107815, 0.077943, 0.079185, 0.239875, 0.070424, 0.066628, 0.067788, 0.052192, 0.074616, 0.075799]"
CN(C)C1CCN(S(=O)(=O)c2n[nH]c3ncccc23)CC1,"[-0.22736, -0.175354, -0.229003, 0.12596, -0.1982, -0.002949, -0.304614, 1.108293, -0.563444, -0.563982, -0.06893, -0.187732, -0.158434, 0.296611, -0.398248, 0.121959, -0.168798, -0.046278, -0.062537, 0.005876, -0.19617, 0.098369, 0.098734, 0.073079, 0.094855, 0.103844, 0.074882, 0.024385, 0.078652, 0.092034, 0.086151, 0.062418, 0.331795, 0.093246, 0.126396, 0.131133, 0.076548, 0.058092, 0.09734, 0.091378]"
N#CC(Cc1cccs1)C(=O)NC1CCCCC1,"[-0.448141, 0.322073, -0.120245, -0.16675, 0.026069, -0.173599, -0.109242, -0.191662, 0.035747, 0.542494, -0.572356, -0.449331, 0.162802, -0.191604, -0.122347, -0.128927, -0.119443, -0.183589, 0.114644, 0.111791, 0.126429, 0.13543, 0.125461, 0.152601, 0.319682, 0.039615, 0.087816, 0.082833, 0.067533, 0.073303, 0.070165, 0.069567, 0.069375, 0.072695, 0.085912, 0.083195]"
NCC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2,"[-0.655793, 0.043685, -0.095815, 0.139043, -0.045354, -0.197875, 0.089734, 0.222676, -0.547811, 0.004104, -0.134508, -0.091327, -0.098881, -0.091107, -0.133017, 0.015139, -0.13658, -0.089704, -0.099132, -0.087837, -0.13233, -0.196555, -0.049109, -0.198185, -0.043676, 0.292674, 0.288951, 0.077055, 0.06511, 0.109987, 0.10497, 0.100432, 0.096623, 0.112221, 0.093888, 0.378455, 0.104361, 0.108405, 0.108863, 0.109204, 0.100777, 0.0956, 0.108116, 0.106718, 0.108481, 0.103843, 0.098853, 0.108133, 0.108116, 0.105211, 0.101547, 0.095668, 0.109475, 0.108478]"
CCCc1oc(-c2ccc(S(=O)(=O)CC)cc2)cc1C#N,"[-0.327247, -0.066491, -0.213802, 0.254581, -0.169836, 0.1658, 0.04526, -0.119322, -0.078978, -0.114477, 1.076426, -0.58907, -0.590023, -0.253158, -0.301635, -0.080591, -0.115761, -0.240815, -0.09456, 0.309196, -0.455648, 0.102324, 0.105395, 0.104055, 0.074051, 0.071579, 0.118014, 0.111375, 0.122174, 0.125324, 0.131259, 0.130755, 0.123669, 0.114022, 0.114409, 0.12575, 0.120312, 0.165686]"
Cc1ccsc1CNc1cc(C(N)=O)cc(F)c1C,"[-0.355588, 0.093371, -0.176749, -0.187897, 0.045475, -0.083898, -0.007502, -0.418253, 0.187363, -0.228463, -0.007998, 0.609759, -0.707689, -0.578762, -0.277246, 0.251363, -0.151252, -0.042071, -0.348726, 0.119398, 0.114967, 0.120081, 0.126109, 0.148576, 0.088009, 0.085977, 0.261189, 0.123604, 0.344507, 0.347563, 0.137856, 0.123634, 0.122428, 0.120862]"
FC(F)c1nc2oc(=O)cc(CCCC3(CO)CC3)c2c(=O)[nH]1,"[-0.199571, 0.364676, -0.200635, 0.33008, -0.481268, 0.462299, -0.254246, 0.61076, -0.505911, -0.363912, 0.231166, -0.184211, -0.121558, -0.17037, 0.102935, 0.078912, -0.543932, -0.276892, -0.260934, -0.298278, 0.564846, -0.530263, -0.382941, 0.07674, 0.15722, 0.112855, 0.1141, 0.076063, 0.071472, 0.084522, 0.077881, 0.040262, 0.065278, 0.370005, 0.101864, 0.118332, 0.108898, 0.113955, 0.339803]"
CCO/C=C\[C@@]12CCC[C@@H]1NC(c1ccccc1)(c1ccccc1)O2,"[-0.363756, 0.101504, -0.179143, 0.041024, -0.322843, 0.298964, -0.202538, -0.121004, -0.173759, 0.106194, -0.51201, 0.348748, 0.005493, -0.124791, -0.098982, -0.108557, -0.096707, -0.131382, 0.008333, -0.120756, -0.101015, -0.1096, -0.097742, -0.12355, -0.368279, 0.11662, 0.115954, 0.111897, 0.058595, 0.051614, 0.082501, 0.120796, 0.079774, 0.085461, 0.065889, 0.059388, 0.076873, 0.071463, 0.062365, 0.261241, 0.109082, 0.102915, 0.101186, 0.103919, 0.104922, 0.107918, 0.10085, 0.098895, 0.098925, 0.097112]"
Cc1nc(-c2nnn(Cc3cccc(F)c3)c2C)no1,"[-0.443304, 0.481093, -0.489588, 0.310681, -0.024946, -0.223614, -0.15411, 0.078846, -0.082311, 0.102862, -0.164633, -0.049874, -0.233867, 0.311394, -0.164772, -0.285959, 0.160122, -0.380024, -0.281033, -0.110582, 0.163201, 0.16411, 0.160646, 0.106718, 0.120403, 0.113552, 0.114721, 0.140382, 0.145136, 0.138382, 0.131297, 0.145068]"
Cc1ccccc1-n1nc(C#N)c(=N)c(C#N)c1N,"[-0.37335, 0.109859, -0.145898, -0.079039, -0.088945, -0.161956, 0.067894, 0.010079, -0.173042, 0.10186, 0.268188, -0.396065, 0.276211, -0.647637, -0.253733, 0.30583, -0.458173, 0.378312, -0.607412, 0.123986, 0.129054, 0.129837, 0.119116, 0.112431, 0.112296, 0.129645, 0.303641, 0.346796, 0.360214]"
Clc1ccc(-c2[n+](=O)c3c(n(O)c2)CCCCC3)cc1,"[-0.103933, 0.171553, -0.146767, -0.088469, 0.012582, 0.061543, 0.3113, -0.337761, 0.060486, 0.131829, 0.223368, -0.378435, -0.06171, -0.187667, -0.113578, -0.139635, -0.117792, -0.179042, -0.099776, -0.146736, 0.142064, 0.128069, 0.420906, 0.183784, 0.115164, 0.131039, 0.095716, 0.077615, 0.080495, 0.081538, 0.075992, 0.097068, 0.119964, 0.118693, 0.123103, 0.137431]"
O=C(O)C1CC(c2ccccc2)=NN1c1ccccc1,"[-0.541512, 0.648091, -0.533262, -0.029251, -0.234085, 0.193517, 0.025988, -0.131609, -0.096849, -0.093645, -0.093901, -0.116698, -0.275981, -0.03066, 0.156989, -0.203116, -0.077374, -0.132504, -0.079741, -0.187525, 0.426099, 0.100299, 0.117264, 0.120782, 0.109878, 0.107375, 0.104901, 0.108121, 0.108103, 0.107717, 0.102548, 0.101168, 0.105962, 0.11291]"
CC(C#N)CNC1CC(c2ccccc2Br)C1,"[-0.359313, 0.019983, 0.29634, -0.478471, -0.012892, -0.44489, 0.16844, -0.223842, 0.009629, 0.04089, -0.137417, -0.097186, -0.0949, -0.143544, 0.059143, -0.126273, -0.234077, 0.120634, 0.121641, 0.122418, 0.101659, 0.089328, 0.063755, 0.242045, 0.02063, 0.099399, 0.085511, 0.067476, 0.107321, 0.106152, 0.112389, 0.121587, 0.085142, 0.091294]"
CCC(=O)N1C(c2ccc(Cl)cc2)CSc2nnc(C)n21,"[-0.305499, -0.211129, 0.510074, -0.476964, -0.1569, 0.074062, 0.029546, -0.110679, -0.14618, 0.15592, -0.14039, -0.15063, -0.119656, -0.197875, -0.021895, 0.15897, -0.290702, -0.320513, 0.313201, -0.414122, -0.018057, 0.109374, 0.111747, 0.111292, 0.1183, 0.108026, 0.069666, 0.115711, 0.132435, 0.132935, 0.115679, 0.149697, 0.121443, 0.148585, 0.137454, 0.157073]"
Cc1cccn2c(=O)c(-c3ncc[nH]3)c(Cl)nc12,"[-0.362378, 0.075347, -0.100129, -0.14128, 0.028822, -0.079482, 0.479063, -0.527879, -0.271981, 0.318603, -0.426003, -0.052478, -0.061894, -0.276838, 0.322952, -0.079866, -0.469275, 0.300172, 0.130938, 0.123908, 0.130214, 0.127848, 0.132055, 0.1254, 0.118082, 0.12204, 0.314037]"
CCn1c(CC2CCN(C(=O)C(C)Cn3cccn3)CC2)n[nH]c1=O,"[-0.3585, 0.050636, -0.220933, 0.282023, -0.245458, 0.053816, -0.189706, -0.009052, -0.17647, 0.467265, -0.56051, -0.068192, -0.346853, -0.075085, 0.173671, -0.095782, -0.249285, -0.022456, -0.329793, -0.027126, -0.182996, -0.341011, -0.283687, 0.581872, -0.605705, 0.119374, 0.120783, 0.112024, 0.069375, 0.090501, 0.115945, 0.104303, 0.057881, 0.097656, 0.074784, 0.07443, 0.073263, 0.076237, 0.114938, 0.108709, 0.119188, 0.096967, 0.104424, 0.130747, 0.139805, 0.118526, 0.085268, 0.06602, 0.089541, 0.084827, 0.333805]"
CN(C)CCCn1nc2c3c(c(N)ccc13)Sc1c-2cccc1,"[-0.225861, -0.151764, -0.226374, -0.032755, -0.181905, -0.038482, 0.104328, -0.343063, 0.0936, -0.086952, -0.077507, 0.227966, -0.656975, -0.186909, -0.176537, 0.078202, -0.045388, 0.03245, 0.017622, -0.112883, -0.108522, -0.091663, -0.141174, 0.099774, 0.097301, 0.073277, 0.075314, 0.098469, 0.097812, 0.063218, 0.064665, 0.080287, 0.087466, 0.083202, 0.094737, 0.318255, 0.309556, 0.119962, 0.117623, 0.112513, 0.109333, 0.109723, 0.118057]"
O=C1N[C@@]2(O)C3=C1CC[C@H](C3(C)C)CCC(=C)C[C@H](O)/C=C(/C)C2,"[-0.572005, 0.538021, -0.56442, 0.456617, -0.542106, -0.089571, -0.074022, -0.127873, -0.156074, -0.023028, 0.191531, -0.387178, -0.385524, -0.143698, -0.171596, 0.175064, -0.42684, -0.247537, 0.274601, -0.574889, -0.28367, 0.186331, -0.377217, -0.273944, 0.337774, 0.381484, 0.09055, 0.091496, 0.07212, 0.076629, 0.0599, 0.11193, 0.110462, 0.116223, 0.110714, 0.111874, 0.101745, 0.059824, 0.077007, 0.075404, 0.081197, 0.134578, 0.134139, 0.099322, 0.087352, 0.040402, 0.371637, 0.106302, 0.115049, 0.107559, 0.114975, 0.117178, 0.104202]"
Cc1nc(C2CCCN(c3nc(Cc4ccc(F)cc4)no3)C2)no1,"[-0.446835, 0.487178, -0.521304, 0.325227, -0.052332, -0.144541, -0.145858, -0.006816, -0.173417, 0.474849, -0.581099, 0.368924, -0.239031, 0.096638, -0.12017, -0.225616, 0.294542, -0.171067, -0.228395, -0.114909, -0.337403, -0.129685, -0.04245, -0.290111, -0.108397, 0.161739, 0.162668, 0.162688, 0.098616, 0.085099, 0.085397, 0.087175, 0.09491, 0.091073, 0.073402, 0.1253, 0.120268, 0.113796, 0.140449, 0.140204, 0.112594, 0.082349, 0.094351]"
O=C1C=C2[C@](C)(C3(OCCO3)CC[C@@H]2C)C[C@H]1O,"[-0.48701, 0.422461, -0.31336, 0.119624, 0.035603, -0.365991, 0.409601, -0.32625, 0.0401, 0.04524, -0.334425, -0.250881, -0.148627, 0.036073, -0.356741, -0.230903, 0.133278, -0.556071, 0.135226, 0.108831, 0.112967, 0.119322, 0.06764, 0.064467, 0.063903, 0.067231, 0.09906, 0.102632, 0.082943, 0.076053, 0.064606, 0.106955, 0.108647, 0.110788, 0.095854, 0.099812, 0.074474, 0.366867]"
Cn1ccnc1-c1nc(CN)sc1C1CCCC1,"[-0.224128, 0.056477, -0.153935, -0.055696, -0.418818, 0.21177, 0.056097, -0.37238, 0.150725, 0.010947, -0.663692, 0.002792, -0.027709, 0.010332, -0.15162, -0.115159, -0.121173, -0.143434, 0.121315, 0.107197, 0.11749, 0.133506, 0.11548, 0.087467, 0.088712, 0.284024, 0.285725, 0.070252, 0.069836, 0.07645, 0.055174, 0.065896, 0.057507, 0.06704, 0.06997, 0.075564]"
COc1cc(C)c2c(c1)C(N1CCNCC1)C(=O)N2C,"[-0.129129, -0.219543, 0.248526, -0.283985, 0.105805, -0.360744, 0.034899, 0.000479, -0.270816, -0.035676, -0.191498, -0.055552, -0.000592, -0.441865, -0.001849, -0.066297, 0.463432, -0.523046, -0.109002, -0.206833, 0.094071, 0.095188, 0.107648, 0.132432, 0.115105, 0.118184, 0.121456, 0.116147, 0.079851, 0.048425, 0.063896, 0.068864, 0.062881, 0.240555, 0.055836, 0.070131, 0.040909, 0.080119, 0.105298, 0.107566, 0.118723]"
CCC(=O)c1ccc2c(c1)C(N)(C(=O)O)CS2,"[-0.304212, -0.205235, 0.456609, -0.492037, -0.06515, -0.092948, -0.143228, 0.044207, -0.013289, -0.093169, 0.169683, -0.698239, 0.632134, -0.547735, -0.510512, -0.217719, -0.065605, 0.11085, 0.099399, 0.108489, 0.105167, 0.089942, 0.11325, 0.122802, 0.111979, 0.310017, 0.303255, 0.424303, 0.120535, 0.126458]"
COC(=O)c1sc(Br)c(Br)c1O,"[-0.117149, -0.26272, 0.597307, -0.52183, -0.278492, 0.128454, -0.016248, 0.00142, -0.095342, -0.03193, 0.308338, -0.417611, 0.109668, 0.102356, 0.101009, 0.39277]"
O=c1nc[nH]c(O)c1C(c1ccc(O)cc1)c1c(O)[nH]cnc1=O,"[-0.469854, 0.47565, -0.471968, 0.290278, -0.36219, 0.527077, -0.54532, -0.313221, 0.024162, 0.029673, -0.114192, -0.220656, 0.322226, -0.516153, -0.257257, -0.096667, -0.310104, 0.527213, -0.56161, -0.369731, 0.28907, -0.470253, 0.478018, -0.461068, 0.099396, 0.335021, 0.368258, 0.090661, 0.104384, 0.132023, 0.405372, 0.125839, 0.099798, 0.369638, 0.345575, 0.100913]"
c1cnc2c(c1)CN=C(NCc1ccc3c(c1)OCO3)N2,"[-0.190722, 0.09978, -0.43261, 0.35153, -0.055742, -0.078649, 0.032308, -0.537528, 0.504717, -0.442873, -0.003909, 0.062636, -0.156925, -0.198691, 0.150696, 0.158066, -0.251865, -0.257456, 0.229308, -0.257883, -0.45699, 0.116463, 0.083396, 0.115583, 0.068663, 0.070132, 0.288173, 0.077948, 0.063361, 0.112164, 0.136449, 0.139941, 0.06953, 0.076159, 0.314842]"
S(C1NC(=O)n2c(C)nc(C)c2N1)Cc1ccc(C)cc1,"[-0.153791, 0.291093, -0.493842, 0.669498, -0.5677, -0.232292, 0.37516, -0.423823, -0.495784, 0.102481, -0.355768, 0.164549, -0.436662, -0.186529, 0.099712, -0.14198, -0.162355, 0.158434, -0.376677, -0.158131, -0.145098, 0.047713, 0.324802, 0.140232, 0.144356, 0.136227, 0.112863, 0.112386, 0.13115, 0.307018, 0.111512, 0.110664, 0.106196, 0.108761, 0.118872, 0.119364, 0.117749, 0.112218, 0.10742]"
COC(=O)c1cccn1-c1cccc(Cl)c1C#N,"[-0.124256, -0.24464, 0.533602, -0.522079, -0.05076, -0.164617, -0.187533, -0.031465, -0.01817, 0.169268, -0.138534, -0.031714, -0.158152, 0.142184, -0.085275, -0.086649, 0.281093, -0.418368, 0.111671, 0.102092, 0.101208, 0.144922, 0.141959, 0.128674, 0.140559, 0.12616, 0.138819]"
CNC(=O)CN1CCN(C(=O)C(C)=C(C)C)CC1,"[-0.168415, -0.373739, 0.550176, -0.610365, -0.15655, -0.179194, -0.058765, -0.05126, -0.17088, 0.476781, -0.578715, -0.095945, -0.347053, 0.163235, -0.364949, -0.381237, -0.039167, -0.052288, 0.108853, 0.092921, 0.086472, 0.309151, 0.078692, 0.099766, 0.08762, 0.07188, 0.078185, 0.069861, 0.114028, 0.119296, 0.118861, 0.1154, 0.115323, 0.115902, 0.114119, 0.115085, 0.120226, 0.097406, 0.068274, 0.080534, 0.060476]"
Cc1cc2c(CCO)noc2c(Br)c1C,"[-0.369334, 0.098845, -0.167723, -0.081053, 0.188903, -0.229148, 0.132093, -0.550133, -0.255523, -0.080291, 0.143397, -0.043948, -0.075501, 0.085689, -0.367233, 0.120735, 0.122707, 0.121481, 0.121317, 0.10906, 0.113435, 0.049085, 0.064128, 0.372876, 0.124453, 0.12482, 0.126863]"
O=C1N(OCc2ccccc2)C(=O)CC12CCCC2,"[-0.48064, 0.452904, -0.109536, -0.140476, -0.000576, 0.067073, -0.1534, -0.093951, -0.107283, -0.090097, -0.138358, 0.52132, -0.4832, -0.32847, 0.057536, -0.167449, -0.112688, -0.115336, -0.161769, 0.078178, 0.088984, 0.10897, 0.102632, 0.10299, 0.105199, 0.103361, 0.140286, 0.140995, 0.085556, 0.082927, 0.065927, 0.071133, 0.065865, 0.072362, 0.084535, 0.084499]"
s1c(C(=NO)C)c(NC(=O)Cc2ccccc2)cc1,"[0.090897, -0.155487, 0.259335, -0.211523, -0.374178, -0.400877, 0.188067, -0.433798, 0.598315, -0.572669, -0.308561, 0.121574, -0.149297, -0.081115, -0.106322, -0.093008, -0.149106, -0.196085, -0.167709, 0.382269, 0.139775, 0.136581, 0.122374, 0.294939, 0.121074, 0.131697, 0.109639, 0.101678, 0.100841, 0.101773, 0.102905, 0.142834, 0.153168]"
CCn1c2c(c3c(N)ccc(Br)c13)CCC2,"[-0.347806, 0.036674, -0.052784, 0.08884, -0.083686, -0.140844, 0.274046, -0.651854, -0.262596, -0.145148, -0.008856, -0.153015, 0.066531, -0.138266, -0.103711, -0.170881, 0.112396, 0.111201, 0.120625, 0.065822, 0.068134, 0.310005, 0.319888, 0.120687, 0.114671, 0.072155, 0.070264, 0.072408, 0.07178, 0.081885, 0.081434]"
C=CCn1cnnc1S[C@H](C)c1nc2sc(C)c(C)c2c(=O)[nH]1,"[-0.315244, -0.063278, -0.027116, -0.027511, 0.055323, -0.255875, -0.286361, 0.175545, -0.059368, -0.008129, -0.347675, 0.383163, -0.444642, 0.177116, -0.005276, 0.026262, -0.354579, 0.080857, -0.35458, -0.215947, 0.555164, -0.546534, -0.407874, 0.142667, 0.142869, 0.108093, 0.096894, 0.108624, 0.137307, 0.114809, 0.131489, 0.123102, 0.11995, 0.129578, 0.1295, 0.126419, 0.113873, 0.127258, 0.121167, 0.29296]"
Cc1nc2c(Br)nc(Br)cn2n1,"[-0.412365, 0.431764, -0.483241, 0.187861, 0.188907, -0.043176, -0.325484, 0.195259, -0.079531, -0.098914, 0.207876, -0.381675, 0.151619, 0.147861, 0.147573, 0.165667]"
Cc1cc(C)c(C)c(C(CC(=O)O)C(C)(C)C)c1C,"[-0.361262, 0.091567, -0.242061, 0.09314, -0.366328, 0.033459, -0.360569, -0.030544, -0.035789, -0.310742, 0.711666, -0.567066, -0.55995, 0.239388, -0.383448, -0.384134, -0.390183, 0.035172, -0.363411, 0.115355, 0.110643, 0.111515, 0.099847, 0.111885, 0.113867, 0.115069, 0.109215, 0.116481, 0.117498, 0.06374, 0.112592, 0.134734, 0.418423, 0.112969, 0.104504, 0.103652, 0.107013, 0.10642, 0.107011, 0.105096, 0.104739, 0.110213, 0.107395, 0.115541, 0.115677]"
Brc1ccc(C2=CC(C)OC2=O)cc1,"[-0.136587, 0.117562, -0.134815, -0.106241, 0.081642, -0.097284, -0.15242, 0.246286, -0.389811, -0.31887, 0.563816, -0.509149, -0.111129, -0.139109, 0.127673, 0.120528, 0.148989, 0.070303, 0.128503, 0.126772, 0.124377, 0.112624, 0.126341]"
Cn1cc(OCC(=O)Nc2cccc(Cl)c2)cn1,"[-0.258968, 0.241585, -0.239975, 0.147668, -0.218118, -0.083746, 0.561364, -0.528367, -0.417339, 0.27364, -0.218162, -0.054976, -0.200649, 0.17575, -0.150422, -0.277129, -0.173381, -0.3574, 0.140995, 0.125282, 0.124316, 0.164072, 0.114559, 0.113603, 0.322398, 0.128929, 0.120181, 0.13482, 0.150225, 0.139244]"
C=C[C@@H](C)N(C)CC(=O)Nc1cccc(NC(C)=O)c1,"[-0.318276, -0.078571, 0.147182, -0.385857, -0.170323, -0.239357, -0.178748, 0.579805, -0.564047, -0.444514, 0.250671, -0.205916, -0.055926, -0.210262, 0.253636, -0.449409, 0.64768, -0.482429, -0.592867, -0.294825, 0.128073, 0.133422, 0.097895, 0.055616, 0.110098, 0.114377, 0.11617, 0.111092, 0.075543, 0.107977, 0.073243, 0.105562, 0.323012, 0.102382, 0.11002, 0.11889, 0.315653, 0.155602, 0.158028, 0.142967, 0.136729]"
CC(=O)c1c(O)oc(C=Cc2ccccc2)cc1=O,"[-0.46329, 0.569983, -0.511552, -0.400728, 0.542829, -0.455323, -0.243107, 0.312815, -0.201385, -0.066904, 0.089278, -0.140337, -0.093089, -0.097391, -0.092064, -0.139442, -0.371378, 0.463414, -0.515587, 0.140704, 0.131465, 0.151467, 0.431402, 0.133449, 0.114578, 0.112739, 0.108034, 0.106406, 0.107528, 0.109324, 0.166162]"
CSc1nc(N)nc2sc(C(=O)OC(C)C)c(N)c12,"[-0.339224, -0.029352, 0.247549, -0.497145, 0.617089, -0.660425, -0.515697, 0.229027, 0.026781, -0.334602, 0.583679, -0.568607, -0.314392, 0.307402, -0.407659, -0.403025, 0.324749, -0.602151, -0.215965, 0.15634, 0.139903, 0.140037, 0.353744, 0.356214, 0.040533, 0.118204, 0.12002, 0.119561, 0.117553, 0.11938, 0.11771, 0.320703, 0.332065]"
O=c1[nH]nc2cc(-c3ccncc3)nc(-c3ccccc3F)n12,"[-0.562413, 0.595549, -0.256491, -0.330142, 0.307965, -0.263822, 0.228773, 0.077902, -0.167251, 0.09455, -0.347277, 0.09997, -0.182691, -0.423081, 0.399354, -0.138195, -0.074837, -0.124307, -0.044544, -0.225759, 0.29606, -0.143194, -0.236469, 0.342061, 0.159821, 0.123719, 0.091918, 0.086494, 0.124142, 0.117405, 0.11472, 0.11306, 0.14701]"
S=C1SCC(=O)N1c1c(=O)n(-c2ccccc2)n(C)c1C,"[-0.340593, 0.182282, 0.013298, -0.295401, 0.571803, -0.470729, -0.13334, -0.107438, 0.420581, -0.496531, -0.133839, 0.169486, -0.187943, -0.079475, -0.119064, -0.080506, -0.173865, -0.018552, -0.242185, 0.195171, -0.389752, 0.169293, 0.171855, 0.115217, 0.105155, 0.104685, 0.107935, 0.130888, 0.114051, 0.124098, 0.12642, 0.151883, 0.148812, 0.146298]"
CCOC(=O)c1c2n(c3cc(Cl)ccc3c1=O)CCC2=CN(C)C,"[-0.364732, 0.128839, -0.295656, 0.627107, -0.555712, -0.356764, 0.178665, -0.063574, 0.180058, -0.269742, 0.1845, -0.135951, -0.191269, -0.049468, -0.112682, 0.395514, -0.550754, -0.015632, -0.157813, -0.129863, 0.002341, 0.053079, -0.229961, -0.236095, 0.114328, 0.111829, 0.120784, 0.05217, 0.070188, 0.12911, 0.129982, 0.116803, 0.086946, 0.083732, 0.092862, 0.086212, 0.086733, 0.107518, 0.118395, 0.120979, 0.107937, 0.121456, 0.107604]"
COc1ccc2c(=O)n(CSc3nccn3C)cnc2c1,"[-0.130832, -0.201435, 0.290326, -0.243753, -0.040464, -0.169672, 0.484986, -0.537039, -0.139976, -0.035303, -0.099442, 0.192933, -0.426404, -0.047508, -0.153373, 0.053037, -0.227057, 0.220965, -0.436155, 0.25497, -0.294504, 0.100034, 0.11236, 0.096503, 0.126745, 0.11849, 0.125172, 0.13931, 0.120332, 0.132476, 0.115176, 0.13447, 0.117664, 0.099663, 0.147306]"
CN1C2C=C(C3c4ccccc4-c4ccccc43)CC1CC2,"[-0.227199, -0.236982, 0.128211, -0.235849, 0.092466, -0.093669, 0.0413, -0.137884, -0.105771, -0.107114, -0.137559, 0.012279, 0.012772, -0.134965, -0.108793, -0.103803, -0.139479, 0.046632, -0.217692, 0.124259, -0.185552, -0.177531, 0.077442, 0.096995, 0.096638, 0.059108, 0.104798, 0.095018, 0.107508, 0.101964, 0.101425, 0.109059, 0.106064, 0.102931, 0.102041, 0.109443, 0.082836, 0.085239, 0.054932, 0.075024, 0.079703, 0.066602, 0.077157]"
CCc1noc2ncnc(N3CCCC(C(=O)O)C3)c12,"[-0.321387, -0.132844, 0.215514, -0.26027, -0.093313, 0.390063, -0.476186, 0.291924, -0.464246, 0.357582, -0.115756, -0.030787, -0.138525, -0.144276, -0.131389, 0.678549, -0.556858, -0.551417, -0.037515, -0.279271, 0.111321, 0.104342, 0.115249, 0.104511, 0.090593, 0.086638, 0.069598, 0.078522, 0.092298, 0.087242, 0.087387, 0.083147, 0.099388, 0.422475, 0.087816, 0.07988]"
CCN(Cc1ccccc1)c1nc(N)nc(Cl)n1,"[-0.355745, 0.042457, -0.150667, -0.065651, 0.078405, -0.154304, -0.093358, -0.107496, -0.094531, -0.133164, 0.529983, -0.605722, 0.654683, -0.666677, -0.598508, 0.509353, -0.118756, -0.55286, 0.112222, 0.104191, 0.111966, 0.069298, 0.072365, 0.092872, 0.078858, 0.105581, 0.104437, 0.104015, 0.104467, 0.110816, 0.358559, 0.352912]"
CC(C(=O)c1ccc(O)cc1O)c1ccc(O)cc1,"[-0.343592, -0.090462, 0.452364, -0.477104, -0.194058, -0.039891, -0.300342, 0.374546, -0.497286, -0.391737, 0.337825, -0.468341, 0.054201, -0.102529, -0.226351, 0.320811, -0.519976, -0.263166, -0.125423, 0.109359, 0.114372, 0.102401, 0.093636, 0.116014, 0.130359, 0.413126, 0.155509, 0.403235, 0.103569, 0.127329, 0.405488, 0.121418, 0.104699]"
CCC1CN(C(=O)C(C)Cc2cccs2)CC1N1CCOCC1,"[-0.325782, -0.113735, -0.030964, -0.046728, -0.164141, 0.481612, -0.59868, -0.039923, -0.344585, -0.177489, 0.045499, -0.193488, -0.117467, -0.209211, 0.034396, -0.069209, 0.06809, -0.250944, -0.076279, 0.031965, -0.314108, 0.025648, -0.082302, 0.103462, 0.104363, 0.101584, 0.067374, 0.07517, 0.070285, 0.063777, 0.075712, 0.077, 0.108928, 0.114991, 0.103477, 0.095619, 0.107553, 0.125349, 0.127278, 0.157175, 0.083184, 0.077537, 0.038673, 0.07586, 0.086339, 0.078628, 0.053964, 0.081053, 0.051722, 0.08374, 0.078026]"
Cl[C@@]12C[C@H]3C[C@@H](C1)C[C@](c1nnc(-c4cccnc4)o1)(C3)C2,"[-0.249421, 0.26291, -0.238936, 0.052299, -0.19905, 0.053248, -0.240812, -0.211914, 0.079772, 0.330828, -0.29563, -0.294688, 0.323989, -0.049431, -0.059463, -0.140148, 0.101334, -0.331918, 0.090638, -0.218501, -0.209987, -0.249898, 0.098352, 0.096126, 0.063265, 0.080992, 0.080633, 0.064594, 0.097769, 0.0962, 0.090754, 0.09364, 0.124336, 0.127529, 0.089802, 0.097646, 0.090864, 0.091859, 0.107695, 0.102724]"
CN(Cc1ncon1)C(=O)c1ccn(-c2ccccc2)n1,"[-0.222196, -0.101524, -0.104924, 0.31977, -0.4395, 0.239265, -0.057174, -0.26006, 0.453682, -0.546982, 0.054868, -0.227454, -0.07398, 0.148671, 0.143375, -0.164736, -0.078333, -0.108975, -0.076374, -0.179771, -0.283828, 0.113683, 0.107038, 0.098368, 0.115052, 0.124637, 0.14036, 0.153334, 0.137089, 0.123472, 0.112974, 0.108072, 0.111054, 0.121047]"
O=C(O)Cn1cc(I)c(=O)[nH]c1=O,"[-0.534022, 0.678978, -0.539437, -0.177049, -0.119955, 0.074194, -0.201391, -0.035592, 0.568936, -0.526972, -0.467427, 0.645044, -0.574988, 0.433383, 0.141497, 0.149444, 0.134185, 0.351171]"
Oc1cc2c(n(C)c3c2C2c4c(cccc4)C2(O)CC3)cc1,"[-0.518496, 0.303736, -0.272817, -0.004945, 0.068436, -0.030122, -0.212134, 0.097835, -0.122015, -0.111609, 0.044861, -0.073297, -0.109348, -0.11847, -0.098305, -0.1382, 0.304811, -0.574831, -0.190652, -0.166005, -0.161192, -0.265629, 0.392527, 0.129532, 0.099529, 0.114286, 0.11783, 0.091691, 0.107921, 0.101413, 0.101267, 0.108602, 0.380458, 0.094542, 0.096255, 0.087843, 0.095648, 0.109946, 0.1191]"
CS(=O)(=O)c1n[nH]c2cc(Cl)ccc2c1=O,"[-0.528228, 1.145767, -0.584133, -0.583891, -0.100261, -0.125223, -0.139806, 0.207653, -0.254615, 0.191565, -0.108665, -0.166781, -0.040346, -0.106376, 0.379346, -0.466006, 0.19579, 0.174696, 0.17452, 0.313221, 0.151816, 0.14128, 0.128675]"
CC(=CC(=O)Nc1ccccc1)NCCN1CCOCC1,"[-0.397658, 0.322915, -0.508876, 0.605812, -0.551276, -0.427899, 0.253253, -0.217938, -0.085114, -0.13404, -0.079, -0.203756, -0.379255, -0.0078, -0.069847, -0.207593, -0.07811, 0.030206, -0.299649, 0.033805, -0.083482, 0.135046, 0.128353, 0.136347, 0.144311, 0.286554, 0.11718, 0.103657, 0.101286, 0.102674, 0.127209, 0.280074, 0.07407, 0.07436, 0.048361, 0.072063, 0.074567, 0.080457, 0.076784, 0.04622, 0.074488, 0.048778, 0.072147, 0.080317]"
Oc1ccc(C2Oc3cc(O)ccc3C(O)C2O)cc1,"[-0.516854, 0.32938, -0.227965, -0.108997, -0.001444, 0.131861, -0.255715, 0.255265, -0.349818, 0.351179, -0.501565, -0.299383, -0.073314, -0.154106, 0.160886, -0.55871, 0.111219, -0.535722, -0.105225, -0.265805, 0.406005, 0.131744, 0.112336, 0.06321, 0.158034, 0.40237, 0.127164, 0.111189, 0.066129, 0.375462, 0.051595, 0.375477, 0.108659, 0.12546]"
CC(C)(C)OC(=O)N1Cc2snnc2C(N)C1,"[-0.42266, 0.452696, -0.440819, -0.435967, -0.352226, 0.676766, -0.587632, -0.238991, -0.024617, -0.035121, 0.136224, -0.185775, -0.133417, 0.044998, 0.15025, -0.692218, -0.073222, 0.123126, 0.122092, 0.122213, 0.129544, 0.1235, 0.127889, 0.121465, 0.12585, 0.126764, 0.111398, 0.094005, 0.072185, 0.287268, 0.29355, 0.081461, 0.099421]"
CCOC(=O)n1c(=O)sc2cc(Br)ccc12,"[-0.363767, 0.120584, -0.286442, 0.702672, -0.535233, -0.250375, 0.468137, -0.438893, -0.021334, 0.002009, -0.170199, 0.114133, -0.128402, -0.132777, -0.148518, 0.151457, 0.118534, 0.120985, 0.122469, 0.07731, 0.07665, 0.145007, 0.12936, 0.126633]"
CC(Cn1cccn1)Nc1c(N)cccc1Cl,"[-0.39694, 0.173819, -0.112545, 0.182216, -0.095771, -0.254885, -0.011018, -0.335348, -0.403545, 0.076823, 0.198372, -0.664071, -0.219073, -0.101165, -0.189737, 0.058805, -0.099155, 0.114699, 0.113058, 0.117903, 0.044026, 0.099019, 0.097862, 0.132467, 0.143149, 0.118866, 0.246352, 0.314414, 0.30452, 0.117149, 0.10987, 0.119866]"
OC1(C(F)(F)F)CCN(c2ncncc2Br)C1,"[-0.537648, 0.16751, 0.681056, -0.241958, -0.236825, -0.24675, -0.232031, -0.009135, -0.174414, 0.32397, -0.405786, 0.26211, -0.380124, 0.102948, -0.0736, -0.078525, -0.08685, 0.389984, 0.119349, 0.11719, 0.058951, 0.086893, 0.086704, 0.110302, 0.109737, 0.086943]"
OC12C3(C4(C)C(C(CO)(C)CC(O)C4)CC1)CC(C(O)(C)CC3)C2,"[-0.555103, 0.318855, 0.027954, 0.140222, -0.382741, -0.07383, 0.143915, 0.060692, -0.540869, -0.382492, -0.232098, 0.267537, -0.587247, -0.268048, -0.158758, -0.225257, -0.203543, -0.056119, 0.361876, -0.598289, -0.435237, -0.19373, -0.158471, -0.26069, 0.36797, 0.10754, 0.104603, 0.099773, 0.051799, 0.041432, 0.045473, 0.37579, 0.110719, 0.103985, 0.101371, 0.083742, 0.087202, 0.017522, 0.36887, 0.084269, 0.084775, 0.077319, 0.070827, 0.083583, 0.086122, 0.079501, 0.082953, 0.058566, 0.375966, 0.11362, 0.119392, 0.118416, 0.084534, 0.084165, 0.082929, 0.0683, 0.082471, 0.085971]"
CCc1ccc(NC(=O)CCC2=C(C)NS(=O)(=O)N=C2C)cc1,"[-0.321766, -0.116296, 0.088009, -0.143682, -0.19571, 0.236615, -0.438549, 0.580165, -0.519191, -0.284738, -0.120027, -0.222951, 0.343019, -0.406924, -0.51476, 1.302803, -0.576448, -0.57261, -0.569835, 0.393371, -0.401826, -0.206819, -0.142723, 0.100067, 0.099925, 0.10092, 0.075858, 0.074451, 0.109337, 0.124531, 0.304503, 0.111587, 0.114162, 0.082452, 0.085349, 0.149469, 0.147586, 0.140108, 0.340281, 0.141036, 0.144886, 0.140553, 0.115973, 0.107842]"
NCC(CC(=O)O)c1csc(Br)c1,"[-0.691551, 0.044674, -0.004568, -0.317754, 0.707045, -0.559861, -0.561299, 0.083085, -0.247428, 0.093476, 0.009116, -0.060712, -0.216409, 0.285456, 0.279283, 0.03798, 0.062286, 0.077168, 0.134854, 0.123426, 0.418147, 0.15555, 0.148035]"
CCN(CC)S(=O)(=O)c1cc(C)c(C)c(N)c1OC,"[-0.356397, 0.043988, -0.305817, 0.033917, -0.353713, 1.136499, -0.575592, -0.585916, -0.188963, -0.186838, 0.103272, -0.362149, 0.014728, -0.353483, 0.139296, -0.64135, 0.136011, -0.23224, -0.134769, 0.109282, 0.108928, 0.109619, 0.058963, 0.080629, 0.060018, 0.084251, 0.110044, 0.103314, 0.113187, 0.096672, 0.117152, 0.116295, 0.120684, 0.122847, 0.11756, 0.118933, 0.311755, 0.316865, 0.107335, 0.100486, 0.084696]"
CS(=O)(=O)N1CC=C(c2ccccc2Cl)CC1,"[-0.531997, 1.191263, -0.594766, -0.595882, -0.307947, 0.005054, -0.180257, 0.056111, 0.008032, -0.12908, -0.101843, -0.082999, -0.159681, 0.107409, -0.125924, -0.178187, -0.006308, 0.192486, 0.180558, 0.178979, 0.061096, 0.095513, 0.121632, 0.112591, 0.10514, 0.111676, 0.126755, 0.102355, 0.09211, 0.090569, 0.055541]"
CCC1(N)CC(C)N(C(=O)OC(C)(C)C)C(C)C1,"[-0.317864, -0.145398, 0.312636, -0.733618, -0.27557, 0.19378, -0.389489, -0.276732, 0.665271, -0.614782, -0.352691, 0.453961, -0.439874, -0.436203, -0.423708, 0.184422, -0.396841, -0.248875, 0.099358, 0.098108, 0.094692, 0.074647, 0.07675, 0.285238, 0.28091, 0.087732, 0.082985, 0.058138, 0.114373, 0.113057, 0.107235, 0.123966, 0.127923, 0.1203, 0.127164, 0.121345, 0.121094, 0.120539, 0.120203, 0.121277, 0.042334, 0.111995, 0.110708, 0.11526, 0.09472, 0.089524]"
CC(=O)N1CC(CC(=O)O)c2cccc(Cl)c21,"[-0.486523, 0.58662, -0.558232, -0.18833, -0.054932, -8.6e-05, -0.311183, 0.704802, -0.556054, -0.562071, 0.016663, -0.142663, -0.086944, -0.159496, 0.068955, -0.099998, 0.065821, 0.136012, 0.157332, 0.155164, 0.096083, 0.088914, 0.085391, 0.135882, 0.133289, 0.424207, 0.11569, 0.109658, 0.12603]"
CC(C)N1CCN(Cc2c[nH]nc2C2CCCCC2)CC1CCO,"[-0.393102, 0.214129, -0.388538, -0.263452, -0.035177, -0.045727, -0.205819, -0.038281, -0.083901, -0.067119, -0.10404, -0.362141, 0.108633, -0.002135, -0.153221, -0.119724, -0.123675, -0.11815, -0.153489, -0.076664, 0.104679, -0.220761, 0.133327, -0.549816, 0.109882, 0.104454, 0.107396, 0.039267, 0.104996, 0.105041, 0.105709, 0.076598, 0.043828, 0.055297, 0.046877, 0.070977, 0.053432, 0.122107, 0.302211, 0.067213, 0.063155, 0.075309, 0.063239, 0.062528, 0.063564, 0.064056, 0.065156, 0.064649, 0.07138, 0.070274, 0.073978, 0.051403, 0.025611, 0.079764, 0.090774, 0.038212, 0.038553, 0.367273]"
Cn1cccc1C1C=C(c2ccc(C(C)(C)C)cc2)N=C2NC=NN12,"[-0.230687, 0.06605, -0.117154, -0.219727, -0.230251, 0.035888, 0.107629, -0.317803, 0.210866, 0.040843, -0.12451, -0.154156, 0.054121, 0.22979, -0.38387, -0.385138, -0.381205, -0.141572, -0.134218, -0.579413, 0.445726, -0.346818, 0.153495, -0.304897, -0.049336, 0.124901, 0.107812, 0.099664, 0.114756, 0.124379, 0.125358, 0.073576, 0.122057, 0.106316, 0.104905, 0.108071, 0.108487, 0.105419, 0.1078, 0.107056, 0.110602, 0.10843, 0.104879, 0.10692, 0.101891, 0.103477, 0.346866, 0.132726]"
CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]o2)CC1,"[-0.423117, 0.456945, -0.438202, -0.439405, -0.359796, 0.669253, -0.597424, -0.237308, -0.016983, -0.175472, -0.040607, 0.270973, -0.433089, 0.543188, -0.562277, -0.299475, -0.114988, -0.173542, -0.013842, 0.120801, 0.121305, 0.121373, 0.12448, 0.127563, 0.120862, 0.122364, 0.125464, 0.129113, 0.061563, 0.090318, 0.094981, 0.092725, 0.087286, 0.188895, 0.314186, 0.094452, 0.092683, 0.063112, 0.091642]"
c1ccc(-c2nc(C3NCCc4[nH]cnc43)cs2)cc1,"[-0.091769, -0.098982, -0.102891, 0.032197, 0.149227, -0.380096, 0.178417, 0.08, -0.45234, 0.033878, -0.201533, 0.112528, -0.292337, 0.128154, -0.444405, 0.050791, -0.250938, 0.046435, -0.126837, -0.094313, 0.104505, 0.109775, 0.106102, 0.051042, 0.253384, 0.03888, 0.071789, 0.094891, 0.090199, 0.319067, 0.103438, 0.166095, 0.106795, 0.10885]"
[S+](O)(c1nc([S+](O)C)c2c(n1)n(-c1ccccc1)c(C)c2C)C,"[0.735137, -0.509619, 0.209353, -0.367772, 0.092598, 0.739731, -0.506413, -0.475966, -0.100894, 0.324445, -0.352296, -0.104769, 0.150765, -0.164842, -0.065741, -0.075815, -0.069521, -0.164614, 0.255674, -0.410836, -0.001623, -0.357567, -0.460971, 0.464535, 0.470223, 0.214531, 0.196544, 0.20697, 0.134926, 0.121064, 0.117565, 0.121288, 0.134448, 0.165765, 0.166834, 0.151392, 0.135659, 0.131632, 0.123712, 0.204383, 0.213838, 0.206246]"
CC(=O)n1c(=O)c2cc3ccccc3cc2c(=O)n1C(C)=O,"[-0.479218, 0.591957, -0.496059, -0.170304, 0.480207, -0.471873, -0.068641, -0.101837, 0.072383, -0.131737, -0.077315, -0.076541, -0.130763, 0.077403, -0.098864, -0.071798, 0.502579, -0.442715, -0.19941, 0.60343, -0.482032, -0.508627, 0.162246, 0.163969, 0.151353, 0.128991, 0.11963, 0.111978, 0.114964, 0.118994, 0.127016, 0.17165, 0.160224, 0.148762]"
CN(C(=O)C1CC1(Cl)Cl)c1nccs1,"[-0.20347, -0.128115, 0.512346, -0.491271, -0.20383, -0.294863, 0.25617, -0.137541, -0.112286, 0.257731, -0.409805, 0.039943, -0.254147, 0.06432, 0.1145, 0.122637, 0.124476, 0.153753, 0.159056, 0.156979, 0.111521, 0.1619]"
O(c1c(N)nc(N)nc1)Cc1ccc(OCc2ccccc2)cc1,"[-0.261318, -0.004555, 0.403588, -0.635812, -0.583501, 0.598219, -0.691753, -0.521273, 0.052002, 0.015881, 0.015487, -0.10989, -0.243184, 0.265742, -0.237386, 0.029009, 0.068005, -0.156815, -0.091923, -0.107211, -0.094692, -0.142712, -0.203589, -0.108627, 0.343742, 0.314577, 0.34556, 0.345653, 0.105545, 0.067744, 0.079232, 0.111668, 0.119786, 0.074296, 0.074961, 0.109175, 0.101514, 0.103675, 0.105329, 0.110516, 0.130177, 0.103158]"
CC(C)c1c(C(=O)O)nnn1Cc1csc(Br)c1,"[-0.353655, 0.073171, -0.361051, 0.103076, -0.107074, 0.651698, -0.56105, -0.531328, -0.204999, -0.143951, 0.091245, -0.067052, 0.078679, -0.231941, 0.120422, 0.006541, -0.051992, -0.216911, 0.118535, 0.097369, 0.112909, 0.084273, 0.122037, 0.114738, 0.104017, 0.422673, 0.103444, 0.118239, 0.16103, 0.146906]"
Nc1ncc(OC2CC2)cc1I,"[-0.676346, 0.38419, -0.388065, 0.005069, 0.190243, -0.250818, 0.166139, -0.269583, -0.264752, -0.20403, -0.083316, -0.071757, 0.315819, 0.335151, 0.107904, 0.069515, 0.12285, 0.128172, 0.132727, 0.119323, 0.131561]"
CCOC(CCNC(=O)N1CCOCC1C1CC1)C(C)C,"[-0.360595, 0.11312, -0.296508, 0.160766, -0.232851, 0.055322, -0.47043, 0.610199, -0.612342, -0.257301, -0.052462, 0.046795, -0.296045, 0.019686, 0.081287, -0.055808, -0.242213, -0.240922, 0.064307, -0.353127, -0.359346, 0.106391, 0.112033, 0.110357, 0.038471, 0.038574, 0.030273, 0.089235, 0.085575, 0.070919, 0.055446, 0.285879, 0.083538, 0.065142, 0.053824, 0.074525, 0.073058, 0.057864, 0.064957, 0.088864, 0.108733, 0.109667, 0.110113, 0.111891, 0.046516, 0.095039, 0.105467, 0.102269, 0.105029, 0.102036, 0.096781]"
CCN1C(=O)N(CC)C23CCCCC12N(CC)C(=O)N3CC,"[-0.361531, 0.056295, -0.296258, 0.580739, -0.585197, -0.286207, 0.065786, -0.359938, 0.237167, -0.209617, -0.108899, -0.118842, -0.213171, 0.239163, -0.304889, 0.057797, -0.354057, 0.57942, -0.593734, -0.292767, 0.058848, -0.365843, 0.104582, 0.114557, 0.117534, 0.070988, 0.067095, 0.069578, 0.072945, 0.110154, 0.117013, 0.104072, 0.097675, 0.098465, 0.066807, 0.07507, 0.069089, 0.07854, 0.105099, 0.093079, 0.084008, 0.059369, 0.114044, 0.098406, 0.112286, 0.064787, 0.074752, 0.102587, 0.114051, 0.119103]"
CC(C)N[C@H]1C[C@@H]2CCCC[C@H]2C[C@]1(O)c1ccccc1,"[-0.38199, 0.24766, -0.398833, -0.47322, 0.093086, -0.215768, 0.011873, -0.159873, -0.121515, -0.121739, -0.154765, 0.010272, -0.250536, 0.261403, -0.555845, 0.006408, -0.128246, -0.094503, -0.107453, -0.090226, -0.136577, 0.104547, 0.102054, 0.109478, 0.034918, 0.096328, 0.102875, 0.104891, 0.238131, 0.046622, 0.078754, 0.079168, 0.048443, 0.06866, 0.066596, 0.063377, 0.062539, 0.062249, 0.062928, 0.069356, 0.065067, 0.044499, 0.09341, 0.081515, 0.375729, 0.099033, 0.100149, 0.099959, 0.100979, 0.098129]"
S1C2=NCN(c3ccccc3)CN2C(=O)C1CC,"[-0.085074, 0.301407, -0.452785, 0.135313, -0.243681, 0.18459, -0.208691, -0.074484, -0.130167, -0.081516, -0.196145, 0.107966, -0.217563, 0.517284, -0.505474, -0.106394, -0.08662, -0.327012, 0.081139, 0.062922, 0.113967, 0.102225, 0.102908, 0.105496, 0.120522, 0.093537, 0.065311, 0.125214, 0.089501, 0.081503, 0.112736, 0.104876, 0.107187]"
CC(OC(=O)c1c(-n2cccc2)sc2c1CCCC2)C(N)=O,"[-0.386729, 0.126003, -0.302627, 0.603887, -0.50642, -0.209281, 0.083652, 0.012779, -0.08175, -0.182632, -0.184591, -0.088964, 0.017235, -0.012082, 0.035783, -0.149742, -0.125508, -0.113313, -0.146817, 0.582141, -0.687343, -0.584763, 0.132231, 0.124449, 0.12865, 0.084367, 0.129894, 0.133106, 0.134449, 0.122145, 0.08918, 0.088787, 0.073686, 0.075723, 0.075193, 0.074802, 0.091866, 0.086902, 0.353638, 0.302017]"
Cc1csc(C2(O)C(=O)N(Cc3ccccc3)CC2C(=O)O)n1,"[-0.3855, 0.286835, -0.299057, 0.074269, 0.103355, 0.192668, -0.520252, 0.40687, -0.515846, -0.159299, -0.051478, 0.073695, -0.156132, -0.094033, -0.104253, -0.088094, -0.136862, -0.039432, -0.202966, 0.661731, -0.538346, -0.536222, -0.380977, 0.127575, 0.131256, 0.130688, 0.173001, 0.383983, 0.087699, 0.102082, 0.105807, 0.104488, 0.101908, 0.105703, 0.110573, 0.08804, 0.079087, 0.15188, 0.425559]"
O=C1NC(C)C(CC)C(Cc2cc(C)ccc2)=C1N(CCO)C,"[-0.571842, 0.513341, -0.460818, 0.191871, -0.38628, -0.075813, -0.098466, -0.327434, 0.065289, -0.209955, 0.129212, -0.220969, 0.16711, -0.37768, -0.177242, -0.081292, -0.16311, -0.06139, -0.140721, -0.084552, 0.105903, -0.557215, -0.228225, 0.30606, 0.029413, 0.117916, 0.119034, 0.122083, 0.075405, 0.064861, 0.071761, 0.095557, 0.095164, 0.101329, 0.102571, 0.088212, 0.106356, 0.116311, 0.118929, 0.117065, 0.105939, 0.099063, 0.101934, 0.073783, 0.066843, 0.038448, 0.064028, 0.367665, 0.095867, 0.091807, 0.096878]"
Cc1cc(C2COCCN2)c(Br)s1,"[-0.357553, 0.107232, -0.245526, 0.001242, 0.101621, 0.009693, -0.294391, 0.040402, -0.030999, -0.421145, -0.036966, -0.077589, 0.009625, 0.134472, 0.125763, 0.124517, 0.136822, 0.039985, 0.056361, 0.080935, 0.051, 0.0734, 0.077241, 0.044712, 0.249143]"
NS(=O)(=O)c1c(F)cc(F)c(F)c1Br,"[-0.786897, 1.252135, -0.576384, -0.59019, -0.271676, 0.343168, -0.121524, -0.327213, 0.25608, -0.112525, 0.115289, -0.109548, 0.035124, -0.026511, 0.356303, 0.370006, 0.194364]"
COc1ccc(C2=NC(C)(C)N(CC(=O)NC(C)C)C2=O)cc1,"[-0.132141, -0.205639, 0.27936, -0.221079, -0.092005, -0.000688, 0.125062, -0.406557, 0.410548, -0.424179, -0.419466, -0.21552, -0.135651, 0.53923, -0.574491, -0.446062, 0.264976, -0.392329, -0.391139, 0.426767, -0.516119, -0.061545, -0.245619, 0.09968, 0.108987, 0.0995, 0.134181, 0.116104, 0.137519, 0.131102, 0.131668, 0.135348, 0.128645, 0.133194, 0.110638, 0.116334, 0.283424, 0.054576, 0.116809, 0.114411, 0.112222, 0.112829, 0.110661, 0.113637, 0.10686, 0.12596]"
CN(C)C(C)(C)COC(=O)C(O)(c1ccccc1)c1ccccc1,"[-0.224144, -0.197396, -0.219695, 0.268072, -0.411739, -0.398076, -0.008052, -0.24476, 0.524471, -0.508375, 0.144236, -0.539375, 0.042096, -0.124271, -0.086556, -0.106606, -0.098304, -0.122613, 0.017667, -0.122975, -0.092144, -0.103076, -0.088363, -0.138541, 0.098066, 0.098653, 0.078497, 0.10297, 0.075368, 0.094935, 0.11419, 0.114624, 0.114799, 0.116126, 0.113675, 0.11899, 0.079304, 0.081589, 0.388832, 0.094698, 0.101125, 0.102039, 0.102797, 0.115537, 0.113174, 0.10712, 0.104981, 0.106623, 0.099805]"
CC1CN(S(=O)(=O)N2CCOCC2C2CC2)C(C)CO1,"[-0.410218, 0.227692, -0.085519, -0.326327, 1.175266, -0.574674, -0.563949, -0.337238, -0.041779, 0.049885, -0.293258, 0.014026, 0.082806, -0.049141, -0.244222, -0.23941, 0.154172, -0.406161, 0.017176, -0.312378, 0.121524, 0.115338, 0.119587, 0.040598, 0.110296, 0.072894, 0.084764, 0.07612, 0.054966, 0.079631, 0.076647, 0.062151, 0.076509, 0.0791, 0.111417, 0.112811, 0.113084, 0.11057, 0.043138, 0.119381, 0.123669, 0.117511, 0.086673, 0.054874]"
Cc1cc(Sc2nccn2C)ccc1NC(=O)COC1(C)CCC1,"[-0.36338, 0.078815, -0.198569, 0.059612, -0.093391, 0.188283, -0.42702, -0.041292, -0.132444, 0.052109, -0.221655, -0.135683, -0.172505, 0.17527, -0.405952, 0.52823, -0.541312, -0.080797, -0.316022, 0.358395, -0.439919, -0.230652, -0.116227, -0.242884, 0.118397, 0.131551, 0.120963, 0.116168, 0.119753, 0.131227, 0.115732, 0.109815, 0.128076, 0.118865, 0.131675, 0.281112, 0.108081, 0.096613, 0.118425, 0.131521, 0.122619, 0.096392, 0.087918, 0.072691, 0.074153, 0.096387, 0.090856]"
COc1cc2c(cc1OC)C1=NCN(Cc3ccco3)C(=O)C1=N2,"[-0.13507, -0.179531, 0.153555, -0.260914, 0.163405, -0.067701, -0.183877, 0.152337, -0.184523, -0.132304, 0.18954, -0.313323, 0.093214, -0.175699, -0.098242, 0.183879, -0.253442, -0.206223, 0.023395, -0.145762, 0.447163, -0.527573, 0.06014, -0.308108, 0.112563, 0.101663, 0.102424, 0.141995, 0.139428, 0.098509, 0.094179, 0.097066, 0.087377, 0.094753, 0.123517, 0.101304, 0.152707, 0.142484, 0.115697]"
Cc1cc(/C=C(\C#N)C(=O)O)c(C)n1CCC(C)C,"[-0.388799, 0.183812, -0.302565, -0.062952, -0.01223, -0.177924, 0.315929, -0.467235, 0.637585, -0.567763, -0.553219, 0.182423, -0.394624, -0.049139, -0.026645, -0.195513, 0.129826, -0.368019, -0.363459, 0.146816, 0.123317, 0.124219, 0.138852, 0.10782, 0.424509, 0.144321, 0.135228, 0.130718, 0.088246, 0.083027, 0.083383, 0.082692, 0.042561, 0.105779, 0.108132, 0.100167, 0.103123, 0.105247, 0.102354]"
COc1cncc(C#N)c1I,"[-0.129262, -0.187812, 0.194807, -0.014508, -0.287119, 0.05654, -0.002087, 0.275081, -0.416581, -0.047982, 0.007409, 0.11934, 0.10434, 0.104583, 0.112353, 0.110898]"
O=C1C=C2[C@](C)([C@H]3O[C@]13[C@]1(CO)OC1)[C@@H](C)[C@H](O)CC2,"[-0.458676, 0.409072, -0.31443, 0.15173, 0.080181, -0.384961, 0.074318, -0.244892, -0.004208, 0.156158, 0.033761, -0.52565, -0.284398, -0.08431, -0.0652, -0.349081, 0.223345, -0.572031, -0.201458, -0.170193, 0.144393, 0.127419, 0.117996, 0.11947, 0.078292, 0.093586, 0.060327, 0.362985, 0.115185, 0.115277, 0.066493, 0.107746, 0.10759, 0.105456, 0.047546, 0.379464, 0.090179, 0.092949, 0.100169, 0.098398]"
S=c1n(C=C(C#N)C#N)c2c([nH]1)ccc([N+]([O-])=O)c2,"[-0.393232, 0.318455, -0.044162, 0.068217, -0.032933, 0.283722, -0.394485, 0.277094, -0.378743, 0.093676, 0.189889, -0.319862, -0.156277, -0.102228, 0.049461, 0.581065, -0.389941, -0.390097, -0.185169, 0.139969, 0.352248, 0.145777, 0.13806, 0.149496]"
CC(=O)N1CC(c2nc(C)cc(NCC3(C)CCCO3)n2)C1,"[-0.477621, 0.581659, -0.580032, -0.219837, -0.040698, -0.093978, 0.418, -0.502465, 0.378595, -0.4041, -0.383789, 0.42784, -0.371208, -0.083105, 0.3149, -0.424981, -0.216223, -0.15235, 0.075386, -0.32804, -0.522055, -0.046208, 0.148011, 0.147931, 0.144955, 0.086977, 0.08185, 0.100543, 0.130033, 0.132473, 0.126815, 0.140652, 0.283333, 0.081392, 0.089984, 0.118721, 0.121003, 0.12131, 0.093996, 0.093333, 0.076024, 0.083054, 0.042944, 0.054421, 0.074771, 0.075781]"
O=C1c2c(cccc2OC)O[C@]12O[C@]2([C@@H]1OC(=O)C[C@H]1C)CC,"[-0.448974, 0.377324, -0.27804, 0.28629, -0.259301, 0.008236, -0.284526, 0.308075, -0.185031, -0.1418, -0.260343, 0.236594, -0.335466, 0.15295, 0.107224, -0.301662, 0.647889, -0.569694, -0.336139, 0.046521, -0.36702, -0.150464, -0.320292, 0.146101, 0.124874, 0.134567, 0.119833, 0.110855, 0.110724, 0.084627, 0.147145, 0.154052, 0.069515, 0.109069, 0.11601, 0.117519, 0.095223, 0.100103, 0.107472, 0.117876, 0.102083]"
N#Cc1ccc(S(=O)(=O)Nc2nccn3ccnc23)cc1,"[-0.419855, 0.273001, 0.075925, -0.091199, -0.06492, -0.099476, 1.189741, -0.542561, -0.543179, -0.537767, 0.347303, -0.399966, 0.027812, -0.113042, 0.098455, -0.146144, 0.007096, -0.427109, 0.141439, -0.060969, -0.097327, 0.13481, 0.138068, 0.330833, 0.108268, 0.131325, 0.142378, 0.122049, 0.134309, 0.140703]"
ClCCNC(=O)N1[C@H]2c3c(c(OC)c(OC)c(OC)c3)C(=O)[C@@H]12,"[-0.200171, -0.062774, 0.021257, -0.449143, 0.65681, -0.577619, -0.321365, 0.002233, 0.104317, -0.240247, 0.197514, -0.156543, -0.1324, 0.003654, -0.206251, -0.14097, 0.205618, -0.173285, -0.135093, -0.29981, 0.44885, -0.468456, -0.078129, 0.111567, 0.112656, 0.089748, 0.092379, 0.305088, 0.11459, 0.100701, 0.10256, 0.098067, 0.091363, 0.106495, 0.088978, 0.114705, 0.103368, 0.105618, 0.135199, 0.12892]"
C=CCN1C(=N)[C@H](c2cccnc2)N=C1C(C)(C)C,"[-0.331279, -0.04388, -0.012843, -0.186259, 0.381011, -0.701559, 0.021886, 0.035678, -0.079242, -0.136366, 0.08119, -0.340285, 0.031758, -0.475936, 0.305298, 0.198372, -0.380145, -0.378825, -0.371644, 0.134394, 0.138478, 0.101159, 0.08095, 0.093086, 0.309509, 0.103941, 0.11302, 0.11721, 0.088123, 0.088225, 0.109735, 0.117157, 0.122477, 0.11671, 0.119471, 0.099357, 0.111141, 0.108479, 0.110447]"
s1c2nc(C(=O)OCC)[nH]c(=O)c2c(C)c1N,"[0.006125, 0.153875, -0.392884, 0.243853, 0.509537, -0.516835, -0.256368, 0.119023, -0.36207, -0.378943, 0.551016, -0.553475, -0.181541, 0.00524, -0.345547, 0.167989, -0.623119, 0.069535, 0.072395, 0.11866, 0.117019, 0.117388, 0.329042, 0.132911, 0.109798, 0.113204, 0.339581, 0.33459]"
CCCNC(=O)CCC1NC(=O)N(C(C)c2ccccc2)C1=O,"[-0.327996, -0.106868, 0.028899, -0.438704, 0.571441, -0.566697, -0.260721, -0.153271, 0.059156, -0.49553, 0.639528, -0.580059, -0.290096, 0.171049, -0.389941, 0.038052, -0.145585, -0.097386, -0.102618, -0.097224, -0.132769, 0.491667, -0.491127, 0.093676, 0.104297, 0.09807, 0.076079, 0.072724, 0.06352, 0.075566, 0.293707, 0.110478, 0.107884, 0.096183, 0.097641, 0.087395, 0.334845, 0.07104, 0.123918, 0.120156, 0.122936, 0.107666, 0.104515, 0.099579, 0.10473, 0.110196]"
S(=O)(=O)(CS(=O)(=O)CC(=O)NN)CC(=O)NN,"[1.168, -0.561242, -0.553611, -0.503769, 1.170904, -0.580306, -0.532974, -0.444678, 0.562719, -0.553993, -0.259678, -0.536471, -0.451681, 0.563851, -0.5499, -0.267445, -0.514604, 0.202198, 0.200696, 0.183542, 0.178307, 0.295998, 0.279014, 0.288554, 0.184731, 0.180971, 0.286747, 0.286673, 0.277447]"
Nc1cc(C(=O)O)nc2c(Cl)ccc(C(F)(F)F)c12,"[-0.615457, 0.330269, -0.299881, 0.138505, 0.632865, -0.533672, -0.547623, -0.393436, 0.167781, 0.107079, -0.093481, -0.140794, -0.070337, -0.166437, 0.759941, -0.248463, -0.258294, -0.249425, -0.061657, 0.339043, 0.35686, 0.145362, 0.432523, 0.137517, 0.131212]"
COC(=O)c1ccc(CSc2ncc(C#N)cc2C#N)cc1,"[-0.126026, -0.250708, 0.567765, -0.528674, -0.074675, -0.080623, -0.145053, 0.127929, -0.189398, -0.020658, 0.184064, -0.312367, 0.114965, -0.005888, 0.273632, -0.42389, -0.049875, -0.023699, 0.277437, -0.404061, -0.144714, -0.074906, 0.103897, 0.104727, 0.110379, 0.11637, 0.120631, 0.123648, 0.123175, 0.115487, 0.150678, 0.121676, 0.118755]"
COCCOCCNC(=O)C1CCCC(N)C1C,"[-0.138545, -0.264683, 0.020471, 0.036793, -0.306564, 0.041232, 0.004333, -0.426721, 0.538858, -0.570445, -0.133802, -0.144248, -0.110737, -0.17222, 0.188701, -0.708731, 0.009258, -0.352124, 0.093548, 0.085352, 0.075061, 0.067755, 0.049909, 0.065374, 0.057735, 0.061261, 0.051644, 0.085492, 0.068879, 0.279171, 0.086406, 0.069737, 0.079565, 0.067358, 0.070368, 0.07288, 0.076962, 0.000423, 0.281566, 0.283624, 0.050577, 0.107608, 0.103885, 0.097035]"
O=C(O)CCC(NS(=O)(=O)C(F)(F)F)C(=O)O,"[-0.533979, 0.70139, -0.556284, -0.302805, -0.146676, 0.041229, -0.533361, 1.006106, -0.503188, -0.48683, 0.582502, -0.199096, -0.196107, -0.187005, 0.637285, -0.541082, -0.524047, 0.415571, 0.130003, 0.126345, 0.105247, 0.113745, 0.111869, 0.307908, 0.431261]"
CC(CN(C)C)N(C(=O)c1ccccc1)c1ccccc1,"[-0.387218, 0.158042, -0.091457, -0.123195, -0.231058, -0.233551, -0.255273, 0.48568, -0.548456, -0.030658, -0.108702, -0.095133, -0.101356, -0.087848, -0.11276, 0.176647, -0.162112, -0.076291, -0.104225, -0.085163, -0.153776, 0.116721, 0.11864, 0.108955, 0.066941, 0.05665, 0.07697, 0.097306, 0.075376, 0.096309, 0.104078, 0.07738, 0.096579, 0.108387, 0.10672, 0.104115, 0.105246, 0.110621, 0.113547, 0.102724, 0.104775, 0.103869, 0.115954]"
CNC[C@@H]1CC[C@@H](COCC=Cc2ccccc2)O1,"[-0.179483, -0.381707, -0.060392, 0.198677, -0.194763, -0.192693, 0.191181, -0.011216, -0.293966, 0.063859, -0.133168, -0.156975, 0.104952, -0.14559, -0.093672, -0.112255, -0.091926, -0.152954, -0.364939, 0.092419, 0.066767, 0.091281, 0.236526, 0.048834, 0.076743, 0.03098, 0.077041, 0.085625, 0.087564, 0.08434, 0.040018, 0.064699, 0.058907, 0.07476, 0.059273, 0.098221, 0.111778, 0.104645, 0.103871, 0.103286, 0.10072, 0.108732]"
CN(c1ccccc1Br)S(=O)(=O)CCN,"[-0.199728, -0.307625, 0.133533, -0.14788, -0.08686, -0.074461, -0.129519, 0.043511, -0.087778, 1.157807, -0.572421, -0.570462, -0.356805, 0.097281, -0.686847, 0.125626, 0.101952, 0.093911, 0.123039, 0.109809, 0.111017, 0.124263, 0.148299, 0.140707, 0.054553, 0.077799, 0.283575, 0.293705]"
Oc1ccc2ccccc2c1C=NC12CN3CCN(CN(C3)C1)C2,"[-0.485773, 0.285572, -0.238357, -0.105193, 0.040946, -0.14183, -0.114901, -0.091055, -0.143836, 0.056656, -0.127113, 0.139684, -0.356536, 0.173053, -0.103815, -0.219819, -0.057132, -0.054537, -0.22256, 0.053729, -0.260411, 0.055721, -0.093555, -0.09232, 0.399987, 0.1282, 0.113219, 0.107217, 0.103787, 0.103715, 0.100092, 0.06269, 0.066894, 0.08686, 0.060571, 0.062615, 0.062189, 0.059301, 0.075572, 0.060742, 0.059939, 0.073927, 0.081503, 0.08452, 0.066737, 0.083106]"
COC(=O)c1c(C)n(O)c2ccc(Cl)cc2c1=O,"[-0.126817, -0.247356, 0.621634, -0.53637, -0.333218, 0.253373, -0.402064, 0.08684, -0.390936, 0.12032, -0.15701, -0.119241, 0.143141, -0.130893, -0.142025, -0.083421, 0.408856, -0.505206, 0.112296, 0.107867, 0.101754, 0.149302, 0.15013, 0.138848, 0.381807, 0.125147, 0.133219, 0.140025]"
CC(C)(C)Cn1c(CC(=O)O)cc(=O)c2cccc(F)c12,"[-0.388711, 0.248259, -0.3858, -0.39009, -0.099906, -0.1196, 0.25627, -0.351959, 0.719295, -0.551726, -0.550928, -0.363936, 0.443793, -0.5179, -0.092953, -0.110536, -0.074273, -0.210353, 0.213453, -0.141814, 0.05542, 0.116601, 0.106278, 0.105736, 0.108825, 0.11537, 0.110764, 0.117919, 0.107953, 0.106805, 0.086224, 0.085373, 0.148214, 0.143447, 0.423672, 0.153447, 0.1182, 0.115119, 0.14405]"
Cn1c(C(=O)O)nc(Br)c1-c1cnoc1,"[-0.225321, 0.051837, 0.105009, 0.605785, -0.525374, -0.537065, -0.392738, 0.10921, -0.057388, 0.044148, -0.067687, -0.010849, -0.200207, -0.027054, 0.025259, 0.117432, 0.121068, 0.133299, 0.436793, 0.15053, 0.14331]"
COc1ccc(C(=O)Nc2cnc3c(c2)CNCC3(C)C)cc1Cl,"[-0.124991, -0.241963, 0.200277, -0.179915, -0.08613, -0.045249, 0.532779, -0.519389, -0.412208, 0.196756, -0.018051, -0.331098, 0.147215, 0.022531, -0.215544, -0.012482, -0.419288, -0.038698, 0.152891, -0.37931, -0.37041, -0.16932, 0.055416, -0.100801, 0.087492, 0.112188, 0.092076, 0.140377, 0.117464, 0.310354, 0.106944, 0.129097, 0.050165, 0.075457, 0.248191, 0.075664, 0.041597, 0.104402, 0.107631, 0.108222, 0.110796, 0.099243, 0.10684, 0.132786]"
CCOC(=O)C(O)(c1ccc(C(C)(C)N)cc1)C(F)(F)F,"[-0.369906, 0.125884, -0.277626, 0.541594, -0.499265, -0.000121, -0.510258, 0.002454, -0.118934, -0.131109, 0.023759, 0.350618, -0.402519, -0.401464, -0.721806, -0.125499, -0.126166, 0.7289, -0.239732, -0.23244, -0.23001, 0.118052, 0.12184, 0.123385, 0.072583, 0.0757, 0.393971, 0.112735, 0.110456, 0.113847, 0.115572, 0.117318, 0.112655, 0.118474, 0.118756, 0.279899, 0.2874, 0.104834, 0.116171]"
[O-][N+](=O)c1c(N2C(=O)c3c(ccc(O)c3)C2=O)ccc(OC)c1,"[-0.371149, 0.587597, -0.378123, 0.006517, 0.151665, -0.300365, 0.515336, -0.473601, -0.035599, -0.112412, -0.028917, -0.244359, 0.348689, -0.492185, -0.190805, 0.508631, -0.468981, -0.119629, -0.194003, 0.276761, -0.200668, -0.140173, -0.228145, 0.1281, 0.138324, 0.416506, 0.149017, 0.142638, 0.132284, 0.116415, 0.10071, 0.100885, 0.159039]"
Fc1ccc(C2=Nn3c(nnc3C(F)F)SC2)c(F)c1,"[-0.152269, 0.342717, -0.245972, -0.053935, -0.136472, 0.26246, -0.255696, 0.074151, 0.163193, -0.271068, -0.239336, 0.101767, 0.405345, -0.214785, -0.197694, 0.022057, -0.2332, 0.297389, -0.136987, -0.352945, 0.15106, 0.129174, 0.05345, 0.148247, 0.156296, 0.183052]"
Nc1ccc2c(ccc(=O)n2C(C(=O)O)c2ccccc2)c1,"[-0.672426, 0.280272, -0.177542, -0.177197, 0.136482, 0.028561, -0.055228, -0.243524, 0.496281, -0.541412, -0.157451, -0.043291, 0.65592, -0.567627, -0.525588, 0.065093, -0.117831, -0.097577, -0.1023, -0.098085, -0.146968, -0.262925, 0.315564, 0.321303, 0.125234, 0.117152, 0.118867, 0.144061, 0.109734, 0.423216, 0.113353, 0.105218, 0.102082, 0.103094, 0.098439, 0.127044]"
S=C1N(C=C(C(=O)N)C(=O)N)C(=O)CC(=O)N1,"[-0.454507, 0.405974, -0.208222, 0.088989, -0.224948, 0.622263, -0.57144, -0.66992, 0.622685, -0.5635, -0.671905, 0.602825, -0.484496, -0.420128, 0.633702, -0.514795, -0.416452, 0.110592, 0.343917, 0.356139, 0.334272, 0.355436, 0.199736, 0.181344, 0.342438]"
COC[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccccc1,"[-0.138822, -0.226084, 0.032949, -0.091431, 0.087397, -0.156084, -0.101813, -0.123878, -0.108389, -0.136568, 0.103442, -0.199603, -0.110035, -0.152457, -0.034435, -0.24991, -0.070515, 0.088346, -0.145544, -0.102947, -0.119618, -0.102777, -0.157147, 0.098273, 0.081574, 0.083783, 0.050908, 0.054494, 0.071401, 0.105862, 0.105278, 0.10527, 0.105965, 0.101895, 0.043327, 0.082617, 0.075853, 0.06637, 0.063628, 0.070597, 0.074265, 0.062633, 0.059024, 0.068934, 0.056358, 0.103284, 0.106952, 0.104282, 0.105995, 0.107099]"
CC1OC(P(=O)(O)O)C=CC1n1ccc(N)nc1=O,"[-0.394169, 0.2055, -0.291866, -0.077229, 1.325004, -0.823975, -0.68707, -0.6703, -0.125483, -0.15442, 0.057803, -0.16124, 0.108926, -0.362327, 0.530736, -0.637448, -0.652634, 0.642929, -0.64041, 0.126723, 0.126115, 0.125144, 0.051353, 0.107277, 0.467461, 0.440335, 0.132428, 0.131906, 0.101207, 0.116511, 0.160333, 0.366065, 0.354817]"
CC(NC(=O)OC(C)(C)C)c1noc(C2CCn3cncc3C2)n1,"[-0.377283, 0.162668, -0.50583, 0.734571, -0.596523, -0.375538, 0.455558, -0.437351, -0.436065, -0.425019, 0.289157, -0.282435, -0.092404, 0.38861, -0.053207, -0.176234, -0.022154, -0.02249, 0.06393, -0.416145, -0.120471, 0.093059, -0.19063, -0.491928, 0.12346, 0.129592, 0.125869, 0.093699, 0.315253, 0.123261, 0.124086, 0.127358, 0.123902, 0.122607, 0.127054, 0.120581, 0.122217, 0.121946, 0.105242, 0.097753, 0.106982, 0.079938, 0.092874, 0.111387, 0.123894, 0.112633, 0.102561]"
CN(C)CCSc1no[n+]([O-])c1-c1ccccc1,"[-0.229451, -0.142833, -0.22942, -0.027284, -0.16024, -0.017843, 0.079342, -0.244693, -0.037529, 0.396974, -0.3985, -0.030815, 0.056924, -0.125047, -0.087429, -0.085273, -0.086718, -0.126942, 0.101801, 0.076408, 0.102853, 0.099813, 0.101709, 0.07343, 0.082062, 0.075722, 0.114322, 0.106856, 0.110127, 0.11159, 0.108216, 0.111344, 0.120523]"
O=C(Cn1nnc2cc3c(cc12)CCCC3)n1ccnc1,"[-0.465415, 0.526393, -0.185157, 0.069818, -0.122968, -0.254972, 0.104929, -0.190356, 0.058942, 0.086297, -0.229579, 0.063472, -0.16267, -0.11889, -0.122413, -0.163204, -0.099195, -0.097405, -0.021081, -0.365866, 0.128877, 0.14108, 0.15088, 0.131397, 0.122515, 0.085399, 0.086774, 0.070987, 0.072294, 0.071736, 0.071793, 0.083047, 0.085957, 0.14494, 0.129758, 0.111889]"
[S+]1(O)CC(O)C(O)C(O)C(O)CC(O)CC(O)C(O)C(O)C1,"[0.7443, -0.513378, -0.315712, 0.191944, -0.541332, 0.101264, -0.530739, 0.088329, -0.535598, 0.221961, -0.575654, -0.275618, 0.280041, -0.543736, -0.277072, 0.19059, -0.555839, 0.097016, -0.551622, 0.207397, -0.567354, -0.372831, 0.435108, 0.171347, 0.164907, 0.047038, 0.403536, 0.059325, 0.386587, 0.042739, 0.381722, 0.040684, 0.380264, 0.101768, 0.099976, 0.039139, 0.392411, 0.085944, 0.120299, 0.059832, 0.393211, 0.064332, 0.386953, 0.0586, 0.414287, 0.149425, 0.154211]"
CCOc1cc2c(c(Br)c1O)C(C)NCC2,"[-0.363648, 0.110356, -0.250303, 0.145837, -0.256746, 0.076105, -0.034363, -0.066518, -0.091062, 0.163058, -0.455081, 0.179698, -0.395325, -0.464799, 0.020776, -0.177731, 0.113876, 0.110294, 0.111073, 0.058379, 0.051311, 0.134542, 0.380018, 0.043523, 0.104023, 0.112174, 0.113376, 0.250338, 0.035272, 0.067402, 0.085629, 0.088517]"
CC(Cn1cncn1)NC(=O)N1CCc2c1cccc2C(F)(F)F,"[-0.396756, 0.201965, -0.124897, 0.152398, 0.079191, -0.433191, 0.144176, -0.343577, -0.480328, 0.629128, -0.583064, -0.240075, 0.001611, -0.179314, 0.032814, 0.16254, -0.168275, -0.080714, -0.123685, -0.179814, 0.773644, -0.24884, -0.258599, -0.258986, 0.118107, 0.115571, 0.127556, 0.077747, 0.110088, 0.10316, 0.129867, 0.122676, 0.292668, 0.072852, 0.078726, 0.107348, 0.104599, 0.132555, 0.11406, 0.11507]"
CC(CCC1(C)C(C)CCC2(CO)C(CO)=CCCC12)CC(=O)O,"[-0.371495, 0.104857, -0.161007, -0.186011, 0.130102, -0.38503, 0.032011, -0.360392, -0.153075, -0.181822, 0.068455, 0.056382, -0.548879, -0.001884, 0.083054, -0.523964, -0.165829, -0.117641, -0.155821, -0.061849, -0.317634, 0.708509, -0.587917, -0.564379, 0.108795, 0.10935, 0.103895, 0.050011, 0.076279, 0.077742, 0.071562, 0.067023, 0.112287, 0.106253, 0.100521, 0.043894, 0.107471, 0.101518, 0.098174, 0.072405, 0.061875, 0.074912, 0.08103, 0.06167, 0.052663, 0.342209, 0.052109, 0.042304, 0.369593, 0.092762, 0.079986, 0.078282, 0.071483, 0.072934, 0.053307, 0.12121, 0.119919, 0.425829]"
C[C@@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]3(CC1=NO)C2,"[-0.37665, 0.139729, -0.167986, -0.153565, -0.068663, 0.135569, -0.386974, -0.179586, -0.11907, -0.171388, 0.03206, -0.370038, 0.647237, -0.560091, -0.541585, -0.048576, -0.157223, -0.177768, 0.128916, -0.25822, 0.186924, -0.242842, -0.375238, -0.244742, 0.106385, 0.103586, 0.107655, 0.078792, 0.081309, 0.07716, 0.072886, 0.050879, 0.1042, 0.114541, 0.106679, 0.076158, 0.067639, 0.073541, 0.06384, 0.078577, 0.081847, 0.115129, 0.116188, 0.117751, 0.416462, 0.059728, 0.079979, 0.078076, 0.07167, 0.075003, 0.107311, 0.097228, 0.369648, 0.089761, 0.090164]"
C1[C@H]2[C@@H]3C[C@@H]4[C@H]2[C@@H]2[C@H]1[C@H]3[C@@H](NC[C@]13[C@H]5[C@@H]6[C@@H]7[C@H]5[C@H]1[C@@H]7[C@H]36)[C@H]42,"[-0.200918, -0.032934, -0.018364, -0.197494, -0.025231, -0.068059, -0.056311, -0.029993, -0.084946, 0.111185, -0.444859, -0.033448, 0.081148, -0.093369, -0.064249, -0.062887, -0.062902, -0.100249, -0.060847, -0.101366, -0.089914, 0.079452, 0.077366, 0.057912, 0.055623, 0.069509, 0.078824, 0.053313, 0.05991, 0.061301, 0.057992, 0.061696, 0.028582, 0.234268, 0.067816, 0.041104, 0.071467, 0.066729, 0.066354, 0.06649, 0.071669, 0.064951, 0.073447, 0.070231]"
CC1(c2cccc(C(F)(F)F)c2)OC(C(=O)O)=CC1=O,"[-0.406381, 0.19666, 0.041149, -0.110821, -0.078619, -0.087215, -0.126177, 0.764894, -0.252976, -0.254831, -0.260301, -0.130594, -0.237593, 0.184381, 0.630567, -0.526821, -0.524739, -0.329743, 0.413025, -0.455955, 0.142097, 0.144353, 0.144902, 0.12282, 0.122438, 0.120684, 0.116196, 0.450911, 0.187688]"
Cc1ncc(CN2CC3CCCC(C2)C3(O)c2cccnc2)cn1,"[-0.43666, 0.46488, -0.425861, 0.083429, -0.01127, -0.070224, -0.174514, -0.044522, -0.057043, -0.146727, -0.117864, -0.141937, -0.07917, -0.04166, 0.257267, -0.565183, -0.03051, -0.090771, -0.143221, 0.081342, -0.346985, 0.066876, 0.108686, -0.425282, 0.137237, 0.13498, 0.142593, 0.097379, 0.087572, 0.059685, 0.052396, 0.066467, 0.07018, 0.066287, 0.07616, 0.065319, 0.05721, 0.065317, 0.075763, 0.064569, 0.04108, 0.061931, 0.372549, 0.111572, 0.118013, 0.086599, 0.085745, 0.090322]"
Cc1cc2c(c(C3(CC(=O)O)CC3)c1C)NC(=O)C2,"[-0.358576, 0.07503, -0.206339, 0.018802, 0.123407, -0.106419, 0.153186, -0.356238, 0.702094, -0.539291, -0.542994, -0.278091, -0.246954, 0.06248, -0.364469, -0.418757, 0.59775, -0.573391, -0.302736, 0.115013, 0.110811, 0.112141, 0.118002, 0.134971, 0.121344, 0.40539, 0.124273, 0.113431, 0.128167, 0.12067, 0.118609, 0.117324, 0.117386, 0.314066, 0.144919, 0.144988]"
O=S(=O)(O)c1ccc2c3c(cccc13)S(=O)(=O)O2,"[-0.588714, 1.267491, -0.596631, -0.63382, -0.200478, -0.020146, -0.201429, 0.279895, -0.062832, -0.134438, -0.042147, -0.06899, -0.089493, 0.110104, 1.198066, -0.515661, -0.516189, -0.320982, 0.463622, 0.135426, 0.155756, 0.133012, 0.12786, 0.120719]"
Cc1oncc1C(=O)N1CC2(CCN(C)C(C(=O)O)CO2)C1,"[-0.417773, 0.326033, -0.076972, -0.227434, 0.01811, -0.243804, 0.513943, -0.541708, -0.198373, -0.127015, 0.279723, -0.252334, -0.012528, -0.170546, -0.250689, -0.0876, 0.644296, -0.505386, -0.555839, 0.037121, -0.307811, -0.124338, 0.151719, 0.151853, 0.150596, 0.141508, 0.106527, 0.095172, 0.110406, 0.097691, 0.082012, 0.059154, 0.114513, 0.082557, 0.106822, 0.068506, 0.415572, 0.081626, 0.078769, 0.100788, 0.085136]"
O=C1/C(=C/c2ccccc2)SC(=S)N1CNc1nnn[nH]1,"[-0.454888, 0.498268, -0.115222, -0.061465, 0.090105, -0.134965, -0.089701, -0.091897, -0.090456, -0.136427, 0.042405, 0.173078, -0.338412, -0.137008, 0.139975, -0.425918, 0.454685, -0.397497, -0.076375, -0.133118, -0.24812, 0.137509, 0.110211, 0.112362, 0.108971, 0.111062, 0.115903, 0.103096, 0.079954, 0.3108, 0.343086]"
Clc1c(C2=NO[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)cccc1,"[-0.107242, 0.11858, -0.02236, 0.155452, -0.195525, -0.121374, 0.037664, 0.479578, -0.469408, -0.209673, -0.042671, 0.069475, -0.145869, -0.093581, -0.104472, -0.091493, -0.145634, 0.516179, -0.472515, -0.221433, -0.100806, -0.095348, -0.068004, -0.152042, 0.116202, 0.10199, 0.103403, 0.110771, 0.106925, 0.105048, 0.105785, 0.110568, 0.138351, 0.122299, 0.113983, 0.116336, 0.130861]"
O=C(N=C(NCCCc1n[nH]cn1)N)C[C@H](c1ccccc1)C,"[-0.565661, 0.627864, -0.674838, 0.639546, -0.443759, 0.033325, -0.141367, -0.195342, 0.335132, -0.356935, -0.147434, 0.15532, -0.477217, -0.69926, -0.301051, 0.054549, 0.079326, -0.151125, -0.096397, -0.120706, -0.096143, -0.161908, -0.357932, 0.305558, 0.059066, 0.076752, 0.081623, 0.083122, 0.106994, 0.105597, 0.331801, 0.121237, 0.339698, 0.340428, 0.116072, 0.105759, 0.055828, 0.104551, 0.100466, 0.101537, 0.100632, 0.10515, 0.107098, 0.104739, 0.108303]"
Clc1ccc([N+]2=NCC3=C2C2=[N+](C=CC2)C3)cc1,"[-0.024307, 0.18967, -0.122543, -0.108375, 0.096943, 0.238611, -0.068672, -0.13011, 0.145306, -0.032274, 0.2259, 0.08405, -0.032908, -0.051726, -0.234511, -0.109163, -0.086893, -0.109415, 0.156932, 0.126701, 0.214287, 0.210074, 0.171922, 0.166287, 0.192109, 0.199118, 0.198056, 0.195448, 0.14448, 0.155002]"
CCCn1c(=O)c2c(c3ccccc13)OC(C)C(=O)N2,"[-0.319761, -0.099472, -0.026948, -0.136895, 0.431009, -0.550557, -0.053991, 0.156039, -0.079911, -0.102137, -0.123275, -0.07329, -0.194806, 0.160701, -0.216059, 0.123155, -0.393092, 0.514192, -0.546526, -0.358924, 0.103612, 0.103514, 0.099469, 0.068932, 0.080927, 0.095599, 0.076125, 0.113275, 0.110244, 0.109515, 0.11497, 0.090688, 0.135732, 0.133506, 0.126249, 0.328195]"
COC(=O)N1CCC(c2cc(OC(C)C)ns2)CC1,"[-0.118869, -0.283577, 0.64963, -0.612508, -0.216819, -0.009029, -0.184694, 0.012519, 0.047915, -0.331664, 0.433231, -0.273279, 0.302339, -0.406236, -0.399846, -0.498336, 0.112249, -0.183117, -0.018275, 0.107204, 0.100773, 0.101887, 0.063539, 0.092236, 0.090056, 0.094778, 0.074841, 0.157861, 0.044288, 0.122905, 0.118676, 0.120416, 0.118312, 0.11855, 0.117755, 0.087422, 0.094267, 0.089787, 0.062812]"
Cc1cc(C)c(C(=O)N2CCn3cccc3C2c2cccnc2)c(=O)[nH]1,"[-0.419113, 0.344058, -0.3477, 0.245111, -0.380008, -0.305193, 0.514972, -0.530506, -0.202006, -0.042176, -0.046878, -0.006456, -0.116277, -0.207867, -0.253184, 0.067901, 0.056976, 0.005936, -0.088776, -0.147662, 0.080297, -0.349514, 0.061262, 0.525017, -0.590757, -0.37573, 0.138735, 0.141931, 0.142604, 0.134208, 0.131844, 0.140576, 0.125614, 0.086335, 0.091535, 0.107176, 0.076766, 0.118538, 0.125577, 0.13483, 0.086561, 0.105335, 0.115415, 0.083367, 0.094238, 0.327088]"
O=C1OC2(Cc3ccccc31)C(=O)c1ccccc1C2=O,"[-0.516405, 0.588996, -0.292189, 0.087403, -0.245422, 0.125862, -0.152436, -0.060212, -0.106562, -0.064381, -0.12643, 0.375518, -0.408627, -0.043125, -0.068109, -0.06583, -0.062727, -0.068821, -0.04178, 0.359677, -0.403762, 0.124576, 0.12509, 0.117822, 0.110166, 0.113456, 0.117473, 0.120955, 0.119635, 0.118932, 0.121257]"
CC(O)Cn1ccc(-c2cccc(S(C)(=O)=O)c2)c1,"[-0.421474, 0.287555, -0.575201, -0.120392, 0.04963, -0.097047, -0.258902, -0.025177, 0.091569, -0.120738, -0.08023, -0.103228, -0.105286, 1.143379, -0.523845, -0.604066, -0.602388, -0.130857, -0.150663, 0.116766, 0.121289, 0.123017, 0.044589, 0.375549, 0.09715, 0.094203, 0.121891, 0.134855, 0.111652, 0.11064, 0.116247, 0.184295, 0.175087, 0.174828, 0.118324, 0.126978]"
O=C(NN=C(c1c(C)oc(C)c1)C)c1cnccc1,"[-0.526291, 0.508071, -0.275204, -0.227899, 0.270443, -0.140155, 0.242799, -0.402186, -0.214051, 0.272848, -0.405869, -0.318362, -0.408105, -0.087095, 0.081938, -0.334722, 0.095501, -0.134338, -0.070702, 0.275651, 0.126214, 0.133332, 0.1428, 0.141174, 0.130122, 0.131707, 0.156344, 0.137272, 0.134365, 0.133637, 0.10212, 0.088089, 0.120245, 0.12031]"
C1=NCN(Cc2ccc(-c3cccc(-c4cc[nH]n4)c3)cc2)C1,"[0.123802, -0.376971, 0.094879, -0.229443, -0.073904, 0.081069, -0.151175, -0.136497, 0.054356, 0.066271, -0.149611, -0.086968, -0.132642, 0.054672, 0.139949, -0.286719, -0.025984, -0.097437, -0.314917, -0.180078, -0.137204, -0.132256, -0.082749, 0.099104, 0.073582, 0.065038, 0.079474, 0.05511, 0.10613, 0.107896, 0.105422, 0.106175, 0.104715, 0.144848, 0.127775, 0.310349, 0.10904, 0.108593, 0.106518, 0.088819, 0.080967]"
CCOC(=O)C(C)(C)c1ccc(OC)cc1OC,"[-0.361385, 0.120251, -0.282776, 0.559312, -0.526903, 0.095718, -0.378366, -0.379788, -0.07765, -0.098906, -0.277979, 0.282936, -0.212838, -0.134358, -0.368693, 0.244868, -0.177352, -0.135105, 0.113878, 0.114506, 0.115078, 0.060058, 0.065343, 0.114176, 0.111455, 0.110425, 0.11114, 0.110704, 0.117555, 0.103331, 0.116275, 0.108318, 0.096476, 0.096324, 0.137966, 0.098305, 0.109145, 0.09856]"
COCCN1C(C)CN(Cc2cnc(CC(C)C)s2)CC1C,"[-0.13389, -0.261089, 0.034433, -0.059976, -0.237292, 0.142071, -0.38805, -0.085589, -0.195033, -0.057848, -0.007923, -0.042547, -0.379565, 0.21233, -0.229834, 0.13938, -0.367036, -0.365477, -0.021049, -0.081443, 0.146257, -0.380604, 0.077409, 0.096098, 0.077735, 0.049848, 0.048354, 0.069419, 0.067738, 0.019641, 0.112384, 0.108655, 0.109239, 0.067616, 0.079888, 0.08538, 0.068341, 0.115791, 0.110529, 0.10107, 0.03879, 0.102166, 0.105361, 0.105686, 0.103826, 0.105717, 0.105501, 0.062139, 0.070704, 0.017101, 0.118635, 0.110962, 0.108053]"
COc1ccc2c3c(c(=O)oc2c1OC(C)C(=O)O)CCCC3,"[-0.130691, -0.180866, 0.191628, -0.21809, -0.105989, -0.094749, 0.111433, -0.138141, 0.553477, -0.532065, -0.229524, 0.158746, 0.017453, -0.225322, 0.10062, -0.387096, 0.633924, -0.533992, -0.545973, -0.133508, -0.12367, -0.119224, -0.164316, 0.104815, 0.093866, 0.098837, 0.132843, 0.108362, 0.08162, 0.130881, 0.128247, 0.132068, 0.422191, 0.087432, 0.084799, 0.074767, 0.073846, 0.073145, 0.074944, 0.095454, 0.097815]"
O=c1n(-c2ccccc2)nc2n1c1c(nc2NC(=O)CC)cccc1,"[-0.522214, 0.538169, -0.009387, 0.175758, -0.177759, -0.078313, -0.113251, -0.080524, -0.185649, -0.320062, 0.161804, -0.162949, 0.135564, 0.144117, -0.381456, 0.343027, -0.438769, 0.600618, -0.493318, -0.229797, -0.311114, -0.146511, -0.098777, -0.079461, -0.176726, 0.116639, 0.11033, 0.105798, 0.112138, 0.129512, 0.308905, 0.114816, 0.113554, 0.105291, 0.107299, 0.107423, 0.126475, 0.109439, 0.108755, 0.130605]"
CCc1cc(C(C)NCc2c[nH]nc2-c2ccc(F)cc2)on1,"[-0.319565, -0.122972, 0.224084, -0.361443, 0.205823, 0.133637, -0.376711, -0.44231, 0.000876, -0.077762, -0.07004, -0.089413, -0.332379, 0.090387, 0.03388, -0.088567, -0.230534, 0.302273, -0.170815, -0.230683, -0.095953, -0.065283, -0.305433, 0.10473, 0.107485, 0.108164, 0.094736, 0.094193, 0.168623, 0.047563, 0.12238, 0.120191, 0.11853, 0.236259, 0.04666, 0.073082, 0.132976, 0.306379, 0.113914, 0.143906, 0.141108, 0.10802]"
Nc1ccccc1Sc1cn[nH]c(=O)c1Cl,"[-0.647899, 0.293035, -0.225215, -0.056079, -0.149606, -0.098393, -0.092414, -0.023396, 0.005809, -0.012916, -0.162317, -0.19975, 0.468142, -0.553921, -0.041811, -0.044066, 0.315651, 0.337563, 0.123041, 0.108528, 0.107037, 0.112413, 0.109477, 0.327087]"
Cc1cccc(S(=O)(=O)NCC2CCCC2O)c1Br,"[-0.378802, 0.126535, -0.124074, -0.082034, -0.085255, -0.141159, 1.159422, -0.580969, -0.571, -0.533429, 0.006633, -0.053415, -0.154887, -0.103868, -0.20251, 0.248586, -0.597957, 0.045068, -0.076285, 0.128674, 0.125609, 0.123402, 0.120029, 0.115907, 0.128845, 0.318745, 0.077628, 0.079588, 0.074293, 0.064751, 0.070028, 0.063082, 0.064093, 0.079102, 0.071026, 0.018511, 0.376088]"
Cn1c(C(F)(F)F)nn(CCNC(=O)Cn2ncnn2)c1=O,"[-0.209824, -0.079702, 0.026429, 0.744079, -0.239889, -0.223629, -0.236399, -0.290304, 0.017212, -0.050462, 0.004698, -0.410253, 0.550815, -0.545138, -0.210814, 0.272902, -0.306152, 0.122294, -0.253071, -0.131103, 0.509289, -0.570249, 0.126187, 0.136648, 0.122029, 0.091372, 0.115339, 0.080311, 0.098865, 0.305755, 0.136873, 0.151568, 0.144323]"
CC1CN(S(=O)(=O)N(C)C)C(C(C)C)CN1,"[-0.383267, 0.188008, -0.075957, -0.322267, 1.170144, -0.591162, -0.581452, -0.227952, -0.212266, -0.209683, 0.081711, 0.076349, -0.359525, -0.362346, -0.029934, -0.45863, 0.112916, 0.117762, 0.118274, 0.035504, 0.072122, 0.074467, 0.105943, 0.097302, 0.119822, 0.117115, 0.117785, 0.096635, 0.070782, 0.050488, 0.103775, 0.091658, 0.108099, 0.103017, 0.107711, 0.106036, 0.05949, 0.065636, 0.24589]"
COc1ccc(-c2cc(C(=N)N)c(C(C)(C)C)o2)c(OC)c1,"[-0.131424, -0.210224, 0.288805, -0.281972, -0.077979, -0.121041, 0.184841, -0.285134, -0.149122, 0.541552, -0.745313, -0.700156, 0.169277, 0.216556, -0.379669, -0.378961, -0.380604, -0.175835, 0.253508, -0.187349, -0.131644, -0.368538, 0.096849, 0.097385, 0.109123, 0.120782, 0.11586, 0.148404, 0.294643, 0.331474, 0.322938, 0.104953, 0.108129, 0.109545, 0.105209, 0.106892, 0.103035, 0.108815, 0.109168, 0.109621, 0.109333, 0.099987, 0.100051, 0.138232]"
CCOc1ccccc1-n1nncc1SCC(=O)NC(C)C,"[-0.35765, 0.122675, -0.275284, 0.191108, -0.193941, -0.05924, -0.099205, -0.11898, 0.008818, 0.09381, -0.12974, -0.21787, -0.087851, 0.027874, -0.020098, -0.285955, 0.574741, -0.588678, -0.450793, 0.254994, -0.399104, -0.390328, 0.103387, 0.117911, 0.114849, 0.05559, 0.056401, 0.137531, 0.110278, 0.113012, 0.113387, 0.15096, 0.164025, 0.12838, 0.302624, 0.031105, 0.11729, 0.11808, 0.112701, 0.110265, 0.117755, 0.125166]"
Cc1ccc(-n2nc(C(=O)N3CCOCC3)c(=N)s2)cc1,"[-0.379883, 0.162222, -0.13985, -0.156042, 0.128213, -0.011724, -0.178805, 0.012321, 0.466198, -0.539879, -0.144177, -0.064044, 0.043457, -0.306426, 0.051025, -0.071832, 0.241285, -0.594788, -0.01635, -0.154555, -0.139807, 0.121162, 0.122593, 0.11951, 0.109666, 0.125358, 0.101089, 0.08751, 0.055472, 0.081722, 0.076548, 0.05515, 0.080999, 0.091249, 0.330215, 0.119381, 0.115817]"
COc1nc2ccccc2n2nc(C(=O)N(C)Cc3ccccn3)nc12,"[-0.130722, -0.181612, 0.34718, -0.442974, 0.169532, -0.149199, -0.090732, -0.085124, -0.150143, 0.070306, 0.142761, -0.318344, 0.217666, 0.443321, -0.526992, -0.108469, -0.224356, -0.093428, 0.241341, -0.180883, -0.033034, -0.157743, 0.094013, -0.391163, -0.424249, 0.15124, 0.108219, 0.107303, 0.115354, 0.126915, 0.112888, 0.116802, 0.128425, 0.127702, 0.11351, 0.10707, 0.095016, 0.109582, 0.123692, 0.114479, 0.118047, 0.086804]"
Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)NCC1CCCO1,"[-0.619119, 0.2574, 0.043273, -0.101151, -0.181332, 0.128421, -0.13412, -0.144867, -0.173003, 0.580144, -0.527165, -0.247691, -0.07021, 0.537259, -0.54979, -0.423949, -0.050181, 0.18231, -0.191521, -0.153474, 0.071967, -0.331374, 0.324087, 0.331087, 0.146368, 0.134007, 0.103523, 0.109662, 0.299957, 0.076952, 0.093731, 0.044331, 0.086793, 0.091039, 0.081358, 0.077832, 0.0406, 0.056849]"
O=C1C(O)=C2C3=C(C(C)(C)OC3=C1C)C(=O)C=C2C,"[-0.465986, 0.312744, 0.226611, -0.399029, -0.123689, -0.042132, -0.115395, 0.382302, -0.425833, -0.420236, -0.242929, 0.217183, -0.115756, -0.326455, 0.44031, -0.497421, -0.322789, 0.208314, -0.377045, 0.394392, 0.132984, 0.135025, 0.140336, 0.139503, 0.133112, 0.13157, 0.119582, 0.11931, 0.121811, 0.13544, 0.122482, 0.130151, 0.131536]"
O=C(OC)N1C(=O)C=CCC1/C=C/c1ccccc1,"[-0.553564, 0.683594, -0.271606, -0.117594, -0.304894, 0.560455, -0.509528, -0.280655, 0.017327, -0.195778, 0.137752, -0.158676, -0.137144, 0.102719, -0.140768, -0.093217, -0.106613, -0.097227, -0.148644, 0.105944, 0.105211, 0.110765, 0.146502, 0.110763, 0.11365, 0.110051, 0.075324, 0.104209, 0.102772, 0.108424, 0.104272, 0.103105, 0.104324, 0.108747]"
COC(=O)C1NCC(C)(C)c2c(Br)cccc21,"[-0.124526, -0.256802, 0.566055, -0.506611, -0.010014, -0.420403, -0.033986, 0.19462, -0.396319, -0.384741, -0.021861, 0.071031, -0.117002, -0.15123, -0.079911, -0.136141, 0.034972, 0.105108, 0.103316, 0.111093, 0.068823, 0.256372, 0.081914, 0.050787, 0.11168, 0.106044, 0.110917, 0.10287, 0.105733, 0.115263, 0.119016, 0.112183, 0.111751]"
O=C(Nc1ccc(F)c(Cl)c1)c1nccnc1CO,"[-0.498058, 0.49963, -0.396245, 0.25051, -0.167704, -0.195565, 0.223287, -0.14569, 0.043169, -0.094831, -0.237454, 0.026071, -0.277173, 0.042734, 0.074023, -0.311091, 0.18324, 0.050834, -0.532452, 0.296301, 0.135685, 0.150972, 0.146575, 0.108608, 0.105246, 0.09295, 0.07171, 0.354719]"
s1c(CC)[n+](Cc2c(N)nc(C)cc2)c(C)c1CCO,"[0.149965, 0.158769, -0.15142, -0.311119, 0.005479, -0.047001, -0.118358, 0.401635, -0.667087, -0.473652, 0.355119, -0.414779, -0.241405, -0.063653, 0.165698, -0.396775, -0.034867, -0.194927, 0.121015, -0.534087, 0.127552, 0.10021, 0.105266, 0.112503, 0.128185, 0.115724, 0.12209, 0.32383, 0.335754, 0.134168, 0.13261, 0.138128, 0.130257, 0.107528, 0.150419, 0.133898, 0.149896, 0.114961, 0.119032, 0.064522, 0.059121, 0.385794]"
C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN3CC3)[C@@H]2CC1,"[-0.37501, 0.128269, -0.205064, -0.095562, -0.197096, 0.280791, -0.41847, -0.324379, 0.006795, 0.144967, -0.31255, 0.596017, -0.525121, -0.166297, -0.020568, -0.210271, -0.147644, -0.139064, -0.04576, -0.140417, -0.170394, 0.110694, 0.111627, 0.111893, 0.086259, 0.080218, 0.072909, 0.097081, 0.072955, 0.125474, 0.125918, 0.127472, 0.089766, 0.059021, 0.107368, 0.077886, 0.080045, 0.095732, 0.10321, 0.105312, 0.103093, 0.083717, 0.072828, 0.076569, 0.081993, 0.077784]"
NCc1cnc(-c2cccc(Br)c2)nc1,"[-0.701954, 0.036121, 0.001098, 0.081758, -0.396134, 0.357881, 0.015016, -0.114956, -0.074414, -0.135706, 0.116724, -0.143586, -0.161406, -0.397962, 0.107866, 0.300689, 0.292338, 0.054459, 0.081254, 0.106331, 0.108681, 0.123763, 0.129832, 0.118683, 0.093624]"
Fc1ccc(C2(c3ccc(F)cc3)N=C(c3nnccc3)NC2)cc1,"[-0.170522, 0.293729, -0.225066, -0.117403, 0.020166, 0.181343, 0.024349, -0.116857, -0.228954, 0.294004, -0.169849, -0.23277, -0.094089, -0.477921, 0.33115, 0.127033, -0.196367, -0.182351, 0.051147, -0.079606, -0.084434, -0.397588, -0.040841, -0.091852, -0.232011, 0.137046, 0.10977, 0.10872, 0.140835, 0.139703, 0.110877, 0.10925, 0.133269, 0.131997, 0.288068, 0.079358, 0.075767, 0.110774, 0.140125]"
Cc1nc(C(=O)N2CCOCC2(C)C)nn1-c1ccccc1C(C)C,"[-0.418097, 0.350634, -0.494829, 0.19519, 0.460568, -0.514437, -0.204588, -0.068766, 0.0456, -0.290539, -0.015533, 0.290577, -0.418621, -0.418144, -0.340445, 0.044427, 0.085528, -0.147341, -0.094388, -0.087079, -0.133464, 0.018525, 0.088783, -0.361655, -0.35826, 0.149309, 0.141413, 0.154865, 0.079496, 0.098493, 0.070317, 0.05723, 0.087681, 0.056201, 0.129947, 0.123069, 0.114815, 0.131654, 0.116126, 0.119492, 0.126753, 0.112088, 0.110001, 0.107881, 0.049132, 0.112352, 0.107177, 0.103401, 0.107661, 0.11054, 0.109257]"
CC(C)(C)n1ncc(Br)c1CC(N)C(=O)O,"[-0.408885, 0.340739, -0.412286, -0.416944, 0.062987, -0.283519, -0.077853, -0.072199, -0.094911, 0.094148, -0.212921, 0.078371, -0.668831, 0.629569, -0.556983, -0.53956, 0.117471, 0.122035, 0.125388, 0.120317, 0.125959, 0.127657, 0.124238, 0.113124, 0.130929, 0.134392, 0.098722, 0.113857, 0.086469, 0.281687, 0.294192, 0.422644]"
CCNc1oc(C2CC2c2ccccc2)nc1C#N,"[-0.362164, 0.091232, -0.371177, 0.347304, -0.246081, 0.37392, -0.129056, -0.245747, -0.050788, 0.08847, -0.146748, -0.092755, -0.115169, -0.09389, -0.152481, -0.422218, -0.075512, 0.281063, -0.480287, 0.115738, 0.123807, 0.114786, 0.062841, 0.072223, 0.316531, 0.117267, 0.124328, 0.126512, 0.102564, 0.107504, 0.10303, 0.104619, 0.102271, 0.108062]"
Cc1cc(OS(C)(=O)=O)nc2c1cnn2C(C)C,"[-0.375072, 0.223758, -0.345658, 0.470333, -0.384676, 1.3086, -0.537992, -0.566558, -0.558697, -0.488141, 0.253654, -0.159782, -0.041735, -0.276939, 0.035151, 0.208274, -0.390809, -0.38967, 0.131757, 0.131292, 0.126841, 0.150492, 0.179986, 0.200502, 0.199633, 0.122138, 0.059289, 0.123058, 0.115828, 0.116323, 0.11726, 0.119358, 0.122201]"
COC(C)(C)C(=O)N1CCC2(O)CCN(Cc3ncc[nH]3)CC2C1,"[-0.123823, -0.283647, 0.277562, -0.425953, -0.430756, 0.421791, -0.532032, -0.176186, -0.027602, -0.260093, 0.328354, -0.5754, -0.251046, -0.017225, -0.192308, -0.125144, 0.311626, -0.450198, -0.05107, -0.084188, -0.288962, -0.051815, -0.089867, -0.045752, 0.079282, 0.077149, 0.102622, 0.132515, 0.123731, 0.124324, 0.123422, 0.120606, 0.134809, 0.074426, 0.076552, 0.094172, 0.095956, 0.38128, 0.088892, 0.099577, 0.065323, 0.038171, 0.069512, 0.104819, 0.115829, 0.119782, 0.315223, 0.078972, 0.054878, 0.082265, 0.092458, 0.077189]"
NC(=O)c1c(Br)cc(F)c(F)c1F,"[-0.678683, 0.621119, -0.560005, -0.208591, 0.12166, -0.081417, -0.264867, 0.232284, -0.117045, 0.060509, -0.096661, 0.204101, -0.103189, 0.344844, 0.358852, 0.167091]"
O=c1n(C)c(C(=O)c2cc(C#N)cc(C)c2)c(C(C)C)c(=O)[nH]1,"[-0.582468, 0.63437, -0.106503, -0.222767, 0.061254, 0.379217, -0.404913, -0.032867, -0.105431, 0.057377, 0.278912, -0.432366, -0.14042, 0.17913, -0.380578, -0.133876, -0.196008, 0.128976, -0.36467, -0.369454, 0.555115, -0.525042, -0.483787, 0.116155, 0.124927, 0.13881, 0.13746, 0.131564, 0.131914, 0.12798, 0.12908, 0.116754, 0.048587, 0.105669, 0.109577, 0.115842, 0.11726, 0.095813, 0.11239, 0.347017]"
[O-][N+](=O)c1c(/C=C2/C(=O)C(C)(C)OC2(C)C)cccc1,"[-0.359429, 0.576886, -0.388513, 0.000473, 0.091568, -0.066279, -0.138613, 0.379089, -0.442875, 0.27892, -0.409439, -0.411421, -0.355677, 0.359418, -0.418154, -0.422415, -0.124299, -0.051759, -0.086815, -0.108983, 0.126449, 0.127538, 0.121899, 0.123202, 0.129431, 0.123155, 0.125715, 0.128978, 0.111916, 0.120125, 0.12077, 0.111629, 0.127826, 0.123842, 0.119078, 0.122213, 0.134552]"
CSc1cc(NC(=O)NCC(C)c2nccs2)ccn1,"[-0.338682, -0.089046, 0.224367, -0.314686, 0.315243, -0.448301, 0.677824, -0.566589, -0.474887, 0.005995, -0.000847, -0.358579, 0.171919, -0.371934, 0.032567, -0.225663, 0.044811, -0.281611, 0.119026, -0.388442, 0.151668, 0.134133, 0.132581, 0.140522, 0.312053, 0.298244, 0.081392, 0.065646, 0.092654, 0.113827, 0.121615, 0.112675, 0.11602, 0.16387, 0.140515, 0.090096]"
CCc1c(C(=O)O)cnc2c1c(=O)n(C)c(=O)n2C,"[-0.306422, -0.155384, 0.201798, -0.208171, 0.658449, -0.540178, -0.560452, 0.146869, -0.388816, 0.343003, -0.249013, 0.503669, -0.488515, -0.19, -0.20557, 0.577696, -0.548326, -0.153966, -0.201126, 0.111353, 0.099785, 0.102059, 0.097654, 0.101505, 0.422892, 0.102389, 0.117682, 0.119236, 0.12877, 0.131421, 0.114448, 0.115261]"
COC(c1ccccc1)c1nnc2ccc(N)cn12,"[-0.129744, -0.272, 0.099613, 0.037538, -0.136577, -0.098161, -0.105906, -0.091585, -0.135273, 0.139401, -0.257541, -0.334518, 0.236822, -0.149089, -0.172643, 0.260525, -0.658487, -0.164394, -0.00366, 0.084283, 0.085666, 0.100935, 0.072457, 0.108971, 0.103876, 0.100549, 0.104438, 0.107933, 0.146265, 0.130216, 0.334693, 0.327785, 0.12761]"
CCOC(=O)C1CCN(Cc2c(C)cc(C)cc2O)CC1,"[-0.366414, 0.121843, -0.285904, 0.588517, -0.563565, -0.098406, -0.164347, -0.024704, -0.182336, -0.044287, -0.113002, 0.14725, -0.366466, -0.279048, 0.193527, -0.371462, -0.344338, 0.284811, -0.495079, -0.019297, -0.160596, 0.115654, 0.114916, 0.115428, 0.06564, 0.065007, 0.088196, 0.079581, 0.089428, 0.054754, 0.04735, 0.070859, 0.057765, 0.113103, 0.113521, 0.107492, 0.106175, 0.117166, 0.115119, 0.115761, 0.125035, 0.395073, 0.068129, 0.039373, 0.083726, 0.079053]"
N#CC1c2ccccc2C=CN1C(=O)C1CCCCC1,"[-0.434761, 0.274348, 0.061202, 0.004213, -0.134768, -0.094241, -0.093504, -0.138023, 0.082553, -0.230825, 0.005114, -0.1605, 0.498165, -0.513006, -0.088759, -0.143088, -0.1166, -0.127777, -0.117211, -0.140328, 0.127011, 0.119008, 0.109062, 0.109977, 0.114659, 0.130264, 0.107012, 0.081659, 0.075187, 0.07806, 0.06895, 0.066666, 0.067876, 0.065119, 0.068673, 0.065027, 0.084206, 0.069382]"
Cc1c(Sc2nnnn2C(C)(C)C)c(=O)[nH]c2ccccc12,"[-0.38821, 0.19618, -0.18302, 2.4e-05, 0.181969, -0.288552, -0.099869, -0.128318, 0.038439, 0.353319, -0.428038, -0.418669, -0.414983, 0.521918, -0.569441, -0.370921, 0.228305, -0.210366, -0.049912, -0.129351, -0.100006, -0.060474, 0.138959, 0.128009, 0.127062, 0.126961, 0.122903, 0.131488, 0.132787, 0.122083, 0.122899, 0.127489, 0.114875, 0.133991, 0.324901, 0.128817, 0.111635, 0.112451, 0.112667]"
Nc1ccc(S(=O)(=O)c2ccc(N)cc2O)cc1,"[-0.671957, 0.329687, -0.239875, -0.06056, -0.157791, 1.07244, -0.604509, -0.598127, -0.275462, -0.039885, -0.275607, 0.359479, -0.665478, -0.401621, 0.354206, -0.479717, -0.037418, -0.246901, 0.332399, 0.339653, 0.125771, 0.11773, 0.121467, 0.126337, 0.342934, 0.333322, 0.146467, 0.411652, 0.115399, 0.125964]"
O1c2c(cc3c4c2-c2c(cccc2)C[C@H]4[N@@+](O)(C)CC3)OC1,"[-0.228118, 0.116237, 0.171039, -0.251851, 0.061923, -0.080968, -0.059821, 0.022675, 0.071562, -0.151715, -0.082528, -0.098818, -0.123989, -0.230383, 0.062018, 0.324345, -0.408313, -0.305565, -0.089997, -0.185315, -0.237207, 0.217632, 0.147064, 0.116128, 0.107918, 0.11425, 0.11319, 0.110694, 0.111783, 0.1123, 0.408056, 0.16165, 0.167, 0.160001, 0.128813, 0.122291, 0.130102, 0.102102, 0.086453, 0.087363]"
CCCC(C)(N)C(=O)N1CCC(CC)(C(=O)O)CC1,"[-0.331844, -0.062836, -0.196232, 0.240259, -0.397455, -0.711924, 0.408173, -0.576377, -0.154371, -0.020885, -0.195622, 0.013602, -0.117931, -0.322547, 0.633696, -0.557492, -0.540757, -0.186901, -0.017679, 0.100018, 0.101957, 0.099811, 0.0658, 0.072296, 0.077856, 0.085575, 0.121763, 0.111576, 0.119287, 0.290823, 0.277644, 0.064379, 0.075853, 0.085296, 0.10328, 0.081585, 0.07903, 0.110444, 0.104767, 0.101985, 0.420337, 0.09191, 0.099167, 0.06058, 0.092105]"
COCCOC(=O)CN1CC(C)N(C)c2ccc(N)cc21,"[-0.132945, -0.262531, 0.044136, 0.045913, -0.285593, 0.605103, -0.53503, -0.170214, -0.123705, -0.079658, 0.143595, -0.389217, -0.189132, -0.216402, 0.062613, -0.181023, -0.262891, 0.292393, -0.677959, -0.341717, 0.118444, 0.078701, 0.078051, 0.100877, 0.060416, 0.053424, 0.085132, 0.077342, 0.111662, 0.106335, 0.062798, 0.080339, 0.054203, 0.11792, 0.112295, 0.111705, 0.10495, 0.083583, 0.100863, 0.108634, 0.113128, 0.306098, 0.316033, 0.111333]"
O=C(NN=C1[C@H](NNC(=O)N)[C@H](C)C[C@H](CC)C1)N,"[-0.59905, 0.720309, -0.32462, -0.228232, 0.177392, 0.027253, -0.278945, -0.397004, 0.713793, -0.595086, -0.773535, 0.03681, -0.356707, -0.190401, 0.042131, -0.108822, -0.328237, -0.235827, -0.767502, 0.27508, 0.076127, 0.231524, 0.293009, 0.348628, 0.350075, 0.058274, 0.097136, 0.106557, 0.097811, 0.07706, 0.073125, 0.053601, 0.062283, 0.06724, 0.099853, 0.098558, 0.100266, 0.101135, 0.098385, 0.357942, 0.342611]"
CC(C)c1sc(N)nc1-c1ccc2ncccc2c1,"[-0.364283, 0.119207, -0.3625, -0.098541, -0.058952, 0.386984, -0.65001, -0.499167, 0.11946, 0.064329, -0.105487, -0.160767, 0.200298, -0.382607, 0.110277, -0.157696, -0.081671, 0.027825, -0.1729, 0.104408, 0.106042, 0.108688, 0.060379, 0.104751, 0.106969, 0.109154, 0.3512, 0.349982, 0.114329, 0.120335, 0.082353, 0.119072, 0.116187, 0.112351]"
O=C(O)C1(S(=O)(=O)c2ccccc2Cl)CCOCC1,"[-0.518811, 0.638351, -0.538772, -0.11177, 1.038373, -0.547369, -0.557913, -0.167096, -0.064504, -0.095256, -0.041644, -0.154441, 0.154768, -0.077177, -0.213986, 0.071744, -0.297615, 0.064214, -0.20981, 0.429451, 0.13085, 0.118337, 0.119527, 0.13432, 0.099525, 0.103546, 0.052487, 0.080879, 0.08455, 0.052069, 0.111695, 0.111477]"
CCC(C#N)S(=O)(=O)N(C)c1ccc(C)c(N(C)C)c1,"[-0.327018, -0.081463, -0.17378, 0.315669, -0.423528, 1.113535, -0.546037, -0.541684, -0.292821, -0.202353, 0.185143, -0.183549, -0.137303, 0.077448, -0.362648, 0.128406, -0.148726, -0.222131, -0.217214, -0.248272, 0.109895, 0.12, 0.109124, 0.096156, 0.09687, 0.152258, 0.111148, 0.126046, 0.102676, 0.120498, 0.109129, 0.119886, 0.116403, 0.113825, 0.078725, 0.106781, 0.102839, 0.091604, 0.077215, 0.105818, 0.121424]"
Cc1cc(C(N)c2csc3ccccc23)c(C)o1,"[-0.404808, 0.267393, -0.325232, -0.11021, 0.189416, -0.684125, 0.004549, -0.208332, 0.013294, 0.012211, -0.135875, -0.103215, -0.109838, -0.134718, 0.015272, 0.215517, -0.395418, -0.219677, 0.128335, 0.129803, 0.13722, 0.145967, 0.032264, 0.278836, 0.287504, 0.152471, 0.118386, 0.106743, 0.105416, 0.1022, 0.138706, 0.125209, 0.124738]"
Clc1ccc(OC(C(=O)n2oc(C)cc2=O)(C)C)cc1,"[-0.155167, 0.124623, -0.136768, -0.220728, 0.277096, -0.286238, 0.291164, 0.444802, -0.434786, -0.106884, -0.14019, 0.368077, -0.41527, -0.44738, 0.520967, -0.497049, -0.43261, -0.432581, -0.190076, -0.138769, 0.127861, 0.130193, 0.156411, 0.155598, 0.153381, 0.202805, 0.133136, 0.135636, 0.132122, 0.132576, 0.143922, 0.133501, 0.142364, 0.128261]"
CNC(=O)NC(C)(C)C(=O)N(C)c1ccc(F)c(F)c1,"[-0.153179, -0.448076, 0.675493, -0.605429, -0.528818, 0.279446, -0.412999, -0.421897, 0.428913, -0.515979, -0.121284, -0.221906, 0.184989, -0.175208, -0.191355, 0.168296, -0.135965, 0.191418, -0.133517, -0.267523, 0.107992, 0.093409, 0.082211, 0.30582, 0.287646, 0.135128, 0.117839, 0.119411, 0.117085, 0.126876, 0.138927, 0.118793, 0.10458, 0.113238, 0.129548, 0.144986, 0.161089]"
CCS(=O)(=O)c1c(C(=O)O)cccc1C(=O)O,"[-0.305736, -0.257111, 1.083748, -0.590314, -0.570634, -0.131293, -0.020255, 0.65332, -0.53843, -0.532888, -0.091895, -0.048423, -0.089572, -0.031107, 0.653752, -0.543742, -0.536308, 0.110011, 0.121761, 0.121676, 0.153139, 0.146224, 0.429489, 0.126571, 0.12324, 0.125675, 0.439101]"
Cc1c(C2CCNCC2)ccnc1OC(C)c1ccccc1,"[-0.347855, -0.041117, 0.071892, 0.018053, -0.172495, 0.020003, -0.449507, 0.028118, -0.187875, -0.25507, 0.098642, -0.443034, 0.364262, -0.264069, 0.206488, -0.396557, 0.043208, -0.133623, -0.097882, -0.112028, -0.094657, -0.150916, 0.12164, 0.11931, 0.10204, 0.056908, 0.081481, 0.079609, 0.029666, 0.0603, 0.246104, 0.054326, 0.038477, 0.080255, 0.087267, 0.114404, 0.082056, 0.053134, 0.123693, 0.118658, 0.123, 0.106396, 0.103452, 0.101696, 0.102774, 0.109373]"
CC1CCCCC1(N)C(=O)OCc1cccs1,"[-0.356955, 0.003576, -0.152427, -0.124595, -0.122634, -0.183375, 0.148066, -0.709178, 0.551514, -0.534476, -0.263669, 0.036425, -0.003165, -0.162342, -0.120982, -0.186704, 0.059335, 0.099414, 0.109306, 0.09937, 0.057149, 0.068215, 0.072724, 0.067239, 0.066341, 0.065148, 0.071128, 0.084756, 0.082883, 0.292636, 0.293364, 0.090229, 0.095006, 0.128873, 0.126612, 0.151192]"
CCN(CC)C(=O)C1(O)C2C=CC=CC2=NC(=O)N1c1ccccc1,"[-0.350575, 0.025476, -0.125625, -0.006619, -0.357449, 0.351836, -0.521294, 0.326577, -0.545194, -0.142646, -0.066402, -0.116452, -0.015893, -0.180456, 0.337619, -0.505164, 0.664049, -0.553244, -0.34867, 0.187038, -0.175151, -0.088119, -0.099903, -0.072747, -0.145833, 0.106817, 0.113441, 0.104074, 0.071045, 0.080339, 0.070275, 0.086126, 0.105234, 0.116939, 0.104403, 0.375483, 0.146524, 0.107938, 0.116134, 0.115272, 0.130891, 0.125852, 0.107305, 0.10553, 0.105561, 0.129655]"
COC(=O)c1sc(I)cc1N,"[-0.123985, -0.253831, 0.575855, -0.551494, -0.322299, 0.069548, -0.005068, -0.005251, -0.258449, 0.344007, -0.606418, 0.101427, 0.109454, 0.100939, 0.157148, 0.330039, 0.338378]"
CCCC(=O)Nc1sc2c(c1C#N)CC(C)CC2,"[-0.327331, -0.054559, -0.274302, 0.59624, -0.553618, -0.383564, 0.156723, 0.026156, -0.029298, 0.023315, -0.152018, 0.302389, -0.463836, -0.184558, 0.085187, -0.369526, -0.151774, -0.146159, 0.106771, 0.106575, 0.098645, 0.08065, 0.059471, 0.127614, 0.104045, 0.321393, 0.093697, 0.092834, 0.051359, 0.106294, 0.103546, 0.107047, 0.081726, 0.080257, 0.086495, 0.092114]"
Cc1ccc(C23CCC(=O)N2C(C(=O)O)CS3)c(C)c1,"[-0.372761, 0.159588, -0.168444, -0.12593, -0.060487, 0.20528, -0.185405, -0.254189, 0.556201, -0.543597, -0.243791, 0.020968, 0.637757, -0.545572, -0.533494, -0.17224, -0.173508, 0.125358, -0.374032, -0.224371, 0.116075, 0.116195, 0.11555, 0.108727, 0.09807, 0.10307, 0.096599, 0.130473, 0.131159, 0.116377, 0.434569, 0.125212, 0.112146, 0.12268, 0.116322, 0.117867, 0.11158]"
Cn1c2c(c(=O)n3ncc(C(=O)NCc4ccccc4)c13)CNCC2,"[-0.221614, -0.026742, 0.190944, -0.225322, 0.46667, -0.50598, -0.000246, -0.287945, 0.012061, -0.268749, 0.553906, -0.554009, -0.418428, -0.008555, 0.074419, -0.140214, -0.098428, -0.110491, -0.094446, -0.158204, 0.20645, 0.024904, -0.432857, 0.024582, -0.218915, 0.134604, 0.114347, 0.121754, 0.131325, 0.291352, 0.088911, 0.081214, 0.107121, 0.103108, 0.10387, 0.103277, 0.106034, 0.05547, 0.079115, 0.254203, 0.076472, 0.0444, 0.110502, 0.110129]"
Cc1nc(-c2nc(CC3CNCCO3)n(C3CCCCC3)n2)cs1,"[-0.39603, 0.267488, -0.388159, 0.142417, 0.250248, -0.478813, 0.287241, -0.274135, 0.188659, -0.063185, -0.421514, -0.027842, 0.037176, -0.317044, 0.041632, 0.116107, -0.174976, -0.118982, -0.123904, -0.113792, -0.177985, -0.3292, -0.24348, 0.026512, 0.141393, 0.140976, 0.147454, 0.118398, 0.116957, 0.030279, 0.080329, 0.069377, 0.240867, 0.061876, 0.071927, 0.04259, 0.067466, 0.060295, 0.082483, 0.087167, 0.070412, 0.062962, 0.065838, 0.060862, 0.064218, 0.070636, 0.080099, 0.090031, 0.166669]"
O=C1OC(OC)c2c3c(ccc21)C(C)(C)C=CC3=O,"[-0.507956, 0.587542, -0.352991, 0.305473, -0.267377, -0.12835, 0.007222, -0.096083, 0.074693, -0.139363, -0.043638, -0.10948, 0.176348, -0.37675, -0.38337, -0.04477, -0.247322, 0.448971, -0.468687, 0.060421, 0.095255, 0.092243, 0.1057, 0.118152, 0.122722, 0.119667, 0.121597, 0.119094, 0.119102, 0.121279, 0.121528, 0.114487, 0.13464]"
CN(C)C(C)(C)c1nnnn1-c1cccc(C(F)(F)F)c1,"[-0.226825, -0.161526, -0.219663, 0.238333, -0.406686, -0.403968, 0.197361, -0.302224, -0.084171, -0.146673, 0.04777, 0.157915, -0.130032, -0.064057, -0.07971, -0.115982, 0.765141, -0.241869, -0.253929, -0.256365, -0.147129, 0.100959, 0.10321, 0.087878, 0.107917, 0.099411, 0.080992, 0.124377, 0.12996, 0.118581, 0.114004, 0.132307, 0.131801, 0.122758, 0.12113, 0.120729, 0.138274]"
NC(=O)c1cccc2cccc(I)c12,"[-0.686275, 0.594177, -0.591661, -0.07757, -0.0957, -0.089701, -0.13385, 0.078512, -0.136519, -0.080803, -0.117286, 0.010863, -0.084402, 0.015883, 0.353197, 0.338376, 0.123304, 0.115093, 0.115896, 0.115355, 0.113724, 0.119387]"
S(c1cc(C)cc(C)c1)c1c(N)c(=O)[nH]cc1C,"[-0.072935, 0.080477, -0.232476, 0.181683, -0.371818, -0.253667, 0.182831, -0.371404, -0.226887, -0.107344, 0.138846, -0.598508, 0.458661, -0.602431, -0.305913, -0.070847, 0.056847, -0.364666, 0.117752, 0.117559, 0.118053, 0.118607, 0.10909, 0.118651, 0.116587, 0.119299, 0.108331, 0.316587, 0.328898, 0.332762, 0.109546, 0.112648, 0.121772, 0.113408]"
N#CCc1nc(C(c2ccccc2)c2ccccc2)no1,"[-0.443695, 0.345136, -0.250181, 0.425925, -0.487658, 0.334401, -0.115312, 0.088085, -0.15271, -0.091474, -0.107671, -0.082941, -0.145632, 0.087902, -0.155582, -0.092063, -0.10561, -0.085527, -0.145822, -0.245232, -0.094591, 0.179785, 0.18197, 0.105748, 0.109447, 0.105566, 0.102851, 0.10611, 0.099526, 0.110189, 0.105375, 0.104433, 0.107666, 0.101585]"
CCCC(CC)NS(=O)(=O)c1ccnc(N)c1,"[-0.32718, -0.06727, -0.202613, 0.189747, -0.126524, -0.32691, -0.590426, 1.160299, -0.589002, -0.577622, -0.02705, -0.202686, 0.128258, -0.436345, 0.459215, -0.672058, -0.252275, 0.101314, 0.096444, 0.099403, 0.067088, 0.063347, 0.083416, 0.079045, 0.047172, 0.073435, 0.079439, 0.102466, 0.101769, 0.097749, 0.325944, 0.12782, 0.091464, 0.342852, 0.33676, 0.143513]"
O=C(O)c1c(C(F)(F)F)nc(-c2ccncc2)[nH]c1=O,"[-0.539013, 0.663773, -0.52148, -0.264893, 0.124671, 0.740736, -0.237745, -0.232173, -0.231434, -0.41442, 0.421618, 0.027663, -0.142477, 0.104155, -0.327094, 0.107318, -0.167952, -0.394761, 0.572806, -0.515684, 0.423888, 0.131104, 0.098087, 0.093217, 0.1315, 0.34859]"
CCNCc1ncncc1NC(=O)OC(C)(C)C,"[-0.354404, 0.063508, -0.422366, -0.059741, 0.172033, -0.382699, 0.223631, -0.36801, 0.038029, 0.121481, -0.447612, 0.737427, -0.554682, -0.372559, 0.455365, -0.426998, -0.440933, -0.439811, 0.104048, 0.107018, 0.099137, 0.065624, 0.034217, 0.237404, 0.084968, 0.0903, 0.079458, 0.110632, 0.310863, 0.124001, 0.123762, 0.124112, 0.127373, 0.124697, 0.129652, 0.129154, 0.124642, 0.12728]"
CCCc1cc(C(=O)NC(CC)c2nc(C)no2)n(C)n1,"[-0.329618, -0.063774, -0.178693, 0.194317, -0.305627, -0.044822, 0.516927, -0.541103, -0.437286, 0.084014, -0.123728, -0.322716, 0.361899, -0.49295, 0.406559, -0.412179, -0.306598, -0.096772, 0.224229, -0.248267, -0.371062, 0.09855, 0.09908, 0.101025, 0.065106, 0.06743, 0.09314, 0.089349, 0.150449, 0.297081, 0.107665, 0.084858, 0.094082, 0.107762, 0.107957, 0.100443, 0.150685, 0.148499, 0.151678, 0.121943, 0.127216, 0.123253]"
CC1(C)CC2CC(C)(CN2C(C(=O)O)c2ccccc2)C1,"[-0.391568, 0.246819, -0.390633, -0.230747, 0.12706, -0.248234, 0.189842, -0.38403, -0.096628, -0.220692, -0.066871, 0.667175, -0.53473, -0.559147, 0.061683, -0.149575, -0.097637, -0.10493, -0.091328, -0.118163, -0.235402, 0.102824, 0.100036, 0.103137, 0.105424, 0.104426, 0.100055, 0.075302, 0.080867, 0.047974, 0.086699, 0.096234, 0.106998, 0.104774, 0.108356, 0.068662, 0.069753, 0.07071, 0.421031, 0.107283, 0.103182, 0.100247, 0.10285, 0.107758, 0.07498, 0.078175]"
NCC(NO)c1c[nH]c2ccc(Br)cc12,"[-0.681764, 0.027078, 0.081487, -0.243786, -0.446522, -0.09266, -0.047359, -0.285724, 0.161437, -0.172981, -0.156368, 0.098312, -0.160818, -0.177447, -0.009815, 0.272325, 0.283939, 0.034089, 0.066519, 0.054784, 0.23424, 0.359119, 0.123892, 0.317123, 0.125667, 0.12012, 0.115116]"
NCC1(N(Cc2ccccc2)Cc2ccccc2)COC1,"[-0.653159, -0.006705, 0.131421, -0.216846, -0.070354, 0.086935, -0.137476, -0.094256, -0.113761, -0.092517, -0.147514, -0.067171, 0.084571, -0.147367, -0.096782, -0.108547, -0.088738, -0.12955, -0.019192, -0.306537, -0.019127, 0.279184, 0.271363, 0.045773, 0.069949, 0.083105, 0.066255, 0.09353, 0.097045, 0.09696, 0.09617, 0.0988, 0.047092, 0.078971, 0.097864, 0.097135, 0.0977, 0.097121, 0.098571, 0.075227, 0.072861, 0.077763, 0.074233]"
CCOC(=O)C1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC,"[-0.365004, 0.121699, -0.275692, 0.588077, -0.54557, -0.107796, -0.252353, 0.566945, -0.532267, -0.245563, -0.129751, 0.315896, -0.414039, -0.352327, 0.313382, -0.412442, -0.249642, 0.565203, -0.532731, -0.243294, -0.132395, 0.114244, 0.116085, 0.116904, 0.061749, 0.064549, 0.103464, 0.10542, 0.099618, 0.10011, 0.141334, 0.125372, 0.141171, 0.31561, 0.125237, 0.140696, 0.141394, 0.106135, 0.100434, 0.10014]"
Cn1cnc(C(=O)O)c(OCc2ccccc2)c1=O,"[-0.219284, -0.058651, 0.185395, -0.387434, 0.018103, 0.66407, -0.53257, -0.535077, 0.048266, -0.192523, 0.021272, 0.068791, -0.151384, -0.095019, -0.106071, -0.096706, -0.13791, 0.413161, -0.52567, 0.127579, 0.123917, 0.129076, 0.10614, 0.434694, 0.084561, 0.082364, 0.108538, 0.103603, 0.102951, 0.104034, 0.111784]"
O=c1[nH]cnc(Oc2ccc(NC(=O)C)cc2)c1/C=C/C(=O)C,"[-0.548063, 0.537496, -0.377984, 0.303139, -0.481308, 0.415678, -0.233288, 0.241331, -0.180407, -0.161145, 0.221406, -0.459995, 0.642937, -0.592945, -0.482379, -0.170665, -0.174858, -0.242567, -0.061775, -0.233732, 0.569962, -0.498047, -0.479094, 0.343387, 0.101548, 0.142384, 0.1248, 0.321554, 0.156799, 0.155854, 0.142824, 0.128709, 0.136728, 0.108907, 0.1435, 0.150845, 0.138766, 0.149698]"
Cn1c(Cl)cnc1COc1cccc2c1CCC2N,"[-0.21878, -0.011, 0.101812, -0.081581, -0.111421, -0.430572, 0.234649, -0.008819, -0.225658, 0.207743, -0.256104, -0.073356, -0.187493, -0.000116, -0.048311, -0.138805, -0.174515, 0.194188, -0.731394, 0.113192, 0.130015, 0.115729, 0.137185, 0.102553, 0.083844, 0.119348, 0.102343, 0.106327, 0.080403, 0.082899, 0.085649, 0.078883, 0.042725, 0.288143, 0.290296]"
Cc1ccc(NC(=O)NC2CCN3C(=O)C4CCCN4C(=O)C23)cc1,"[-0.374318, 0.13443, -0.147579, -0.203119, 0.244478, -0.467308, 0.677602, -0.571434, -0.503785, 0.152665, -0.20615, -0.008777, -0.189783, 0.459839, -0.547062, 0.020742, -0.16439, -0.135643, -0.015005, -0.19572, 0.466691, -0.548522, -0.048586, -0.209607, -0.155235, 0.114118, 0.113899, 0.115566, 0.110869, 0.128067, 0.321686, 0.2959, 0.073947, 0.095734, 0.098864, 0.069244, 0.09074, 0.085144, 0.088879, 0.096661, 0.084198, 0.08169, 0.070463, 0.089216, 0.091138, 0.11308, 0.106473]"
CC1(c2c(F)cccc2F)CC1NC(=O)c1cc(C#N)c[nH]1,"[-0.377226, 0.143073, -0.191296, 0.275583, -0.142404, -0.25712, -0.030709, -0.262525, 0.277656, -0.146123, -0.324119, 0.09156, -0.409539, 0.509161, -0.545188, 0.035411, -0.232772, -0.035919, 0.292385, -0.46965, -0.019282, -0.218282, 0.127365, 0.114354, 0.115128, 0.143074, 0.112161, 0.143668, 0.131053, 0.136715, 0.096584, 0.298522, 0.164694, 0.131576, 0.322432]"
O=C(O)Cc1c(F)cccc1NCC1CCCO1,"[-0.554219, 0.704983, -0.568105, -0.293906, -0.0943, 0.257208, -0.144783, -0.256775, -0.050584, -0.224825, 0.20075, -0.428719, -0.063427, 0.192018, -0.192591, -0.154116, 0.076155, -0.327933, 0.418942, 0.136356, 0.136474, 0.139496, 0.105772, 0.117934, 0.258343, 0.072856, 0.064316, 0.043471, 0.090008, 0.085103, 0.077941, 0.080279, 0.056155, 0.039722]"
COC(=O)NNC(c1ccc(Cl)cc1)c1ccc(Cl)cc1,"[-0.115257, -0.298921, 0.686819, -0.562711, -0.382961, -0.272634, 0.047161, 0.052291, -0.106124, -0.163486, 0.153053, -0.154269, -0.164344, -0.119156, 0.035022, -0.119068, -0.153922, 0.154671, -0.14806, -0.152352, -0.116434, 0.101391, 0.109808, 0.100154, 0.30483, 0.244944, 0.084748, 0.105006, 0.131394, 0.129554, 0.104862, 0.118159, 0.127204, 0.127308, 0.111321]"
CC(C)(C)C1CCC(n2cncn2)(n2cncn2)CC1,"[-0.385489, 0.233776, -0.384025, -0.386737, -0.030171, -0.140603, -0.225033, 0.276128, 0.037583, 0.121401, -0.426599, 0.155514, -0.317153, 0.042943, 0.118154, -0.423328, 0.148578, -0.312563, -0.221076, -0.142394, 0.105823, 0.108044, 0.101462, 0.109106, 0.113837, 0.103849, 0.1075, 0.10504, 0.10559, 0.05224, 0.075273, 0.086304, 0.102657, 0.102836, 0.12951, 0.12333, 0.127574, 0.123225, 0.110182, 0.101872, 0.076197, 0.089646]"
NCC(O)Cc1ncc(-c2cccc(C(F)(F)F)c2)o1,"[-0.68107, 0.003864, 0.227805, -0.562646, -0.321592, 0.424818, -0.427711, -0.080484, 0.134674, 0.041865, -0.107302, -0.077899, -0.094779, -0.12205, 0.762672, -0.254278, -0.254286, -0.248405, -0.119456, -0.205691, 0.2788, 0.285699, 0.066585, 0.072965, 0.024968, 0.351801, 0.135841, 0.1319, 0.140474, 0.115286, 0.117151, 0.12012, 0.120359]"
C=CCCCOc1cccc(NC(=O)c2cnn(C)c2)c1,"[-0.36323, -0.018133, -0.127454, -0.159509, 0.069933, -0.255174, 0.284163, -0.276222, -0.049175, -0.244275, 0.274257, -0.409186, 0.548066, -0.531498, -0.185191, -0.03345, -0.32812, 0.230387, -0.255693, -0.086482, -0.336919, 0.129724, 0.135544, 0.088513, 0.081537, 0.08281, 0.085368, 0.083305, 0.062107, 0.053652, 0.118735, 0.107987, 0.126911, 0.296356, 0.126845, 0.123078, 0.137096, 0.125426, 0.147424, 0.140488]"
CN1C2CCC1CC(NC1CCCCCC1)(C(N)=O)C2,"[-0.222211, -0.20578, 0.127891, -0.184853, -0.182613, 0.133233, -0.256974, 0.150217, -0.493698, 0.174407, -0.18862, -0.113754, -0.118323, -0.122537, -0.116979, -0.178839, 0.568466, -0.719611, -0.568892, -0.235937, 0.098821, 0.095082, 0.078846, 0.056396, 0.077333, 0.069557, 0.077189, 0.069258, 0.04845, 0.080995, 0.087538, 0.246505, 0.037815, 0.066316, 0.076402, 0.062145, 0.062306, 0.061732, 0.059168, 0.061636, 0.062994, 0.062376, 0.060651, 0.073758, 0.073191, 0.331871, 0.340898, 0.084654, 0.091527]"
Cc1nn(-c2c(F)c(F)nc(F)c2F)c(=O)n1C,"[-0.413923, 0.353553, -0.37159, -0.001181, 0.052481, 0.054426, -0.082476, 0.346563, -0.128655, -0.453968, 0.342586, -0.127309, 0.065499, -0.098952, 0.523696, -0.539417, -0.148187, -0.197989, 0.149814, 0.161053, 0.146343, 0.116631, 0.117197, 0.133806]"
N#CC(C(=O)O)C(c1c(Cl)cccc1Cl)C(C#N)C(=O)O,"[-0.410928, 0.304309, -0.168937, 0.660765, -0.516323, -0.524698, -0.011186, -0.074696, 0.114166, -0.055574, -0.157851, -0.040811, -0.160079, 0.12118, -0.084524, -0.18392, 0.313866, -0.413234, 0.662305, -0.519665, -0.510441, 0.162642, 0.439786, 0.090549, 0.135467, 0.120075, 0.132468, 0.135802, 0.439488]"
Cc1nc2scc(C)n2c1C(=O)c1ccc(N)cc1,"[-0.384456, 0.234119, -0.486321, 0.220305, 0.069561, -0.317933, 0.244107, -0.388527, -0.04929, -0.104889, 0.383308, -0.490474, -0.090674, -0.071593, -0.23884, 0.330361, -0.663628, -0.236507, -0.067698, 0.132659, 0.122153, 0.130641, 0.175354, 0.134193, 0.137515, 0.143715, 0.099916, 0.124123, 0.34174, 0.332917, 0.122111, 0.112032]"
O=C(Nc1ncnc2n(C[C@H](O)CN=[N+]=[N-])cnc12)c1ccccc1,"[-0.494257, 0.557077, -0.417206, 0.383363, -0.433746, 0.260305, -0.454105, 0.262739, -0.069118, -0.075451, 0.207231, -0.556615, -0.088286, -0.286412, 0.392729, -0.252689, 0.148482, -0.410135, -0.040217, -0.052488, -0.120018, -0.090719, -0.091516, -0.090145, -0.110511, 0.307103, 0.083915, 0.106931, 0.105697, 0.05016, 0.378305, 0.099234, 0.098523, 0.129677, 0.114727, 0.11022, 0.107801, 0.109793, 0.11962]"
COC(=O)c1cc(COc2cc(C)c(C)nn2)c(C)s1,"[-0.122992, -0.25573, 0.580415, -0.535598, -0.161632, -0.138731, -0.014797, 0.047437, -0.241547, 0.369887, -0.263988, 0.130811, -0.365285, 0.194643, -0.389635, -0.22693, -0.311044, 0.077834, -0.359265, 0.055118, 0.110285, 0.10375, 0.104376, 0.143671, 0.076089, 0.087229, 0.146554, 0.128373, 0.127699, 0.12413, 0.130104, 0.125181, 0.124102, 0.135839, 0.131035, 0.13261]"
COc1ccc(Cn2nccc2I)cc1,"[-0.130818, -0.216791, 0.261502, -0.241285, -0.115146, 0.032257, -0.084072, 0.142308, -0.321758, 0.00113, -0.267993, 0.041461, -0.030122, -0.107971, -0.208957, 0.095644, 0.109733, 0.095844, 0.120777, 0.101812, 0.092455, 0.113449, 0.122791, 0.155441, 0.110109, 0.128197]"
COc1cc(C2OCC(CO)O2)cc(OC)c1OC,"[-0.12824, -0.192455, 0.178344, -0.257501, 0.017862, 0.332138, -0.324751, 0.001661, 0.156846, 0.054498, -0.554976, -0.35418, -0.270351, 0.172221, -0.230683, -0.129483, 0.015151, -0.20606, -0.137709, 0.092899, 0.09923, 0.093487, 0.127797, 0.047117, 0.067162, 0.080192, 0.065746, 0.045252, 0.059245, 0.374733, 0.13248, 0.090803, 0.103129, 0.090739, 0.095931, 0.104895, 0.086829]"
CC(C)(CO)CS(=O)(=O)Nc1ccccc1C(C)(C)C,"[-0.394348, 0.235482, -0.392907, 0.066337, -0.529117, -0.380122, 1.230663, -0.569669, -0.586663, -0.557976, 0.219101, -0.218204, -0.08369, -0.135943, -0.133305, -0.04667, 0.241993, -0.383201, -0.383474, -0.384951, 0.117052, 0.119318, 0.110894, 0.117366, 0.116002, 0.110105, 0.051178, 0.046747, 0.372881, 0.146575, 0.137603, 0.304785, 0.120656, 0.105046, 0.102593, 0.105032, 0.111224, 0.112985, 0.108855, 0.118235, 0.106832, 0.117256, 0.10299, 0.112325, 0.112128]"
Clc1ccc([C@@H]2OCCc3c(C=NO)onc32)cc1,"[-0.148157, 0.153866, -0.162237, -0.111242, 0.034899, 0.133399, -0.28215, 0.060485, -0.178847, -0.066648, 0.130176, -0.022056, -0.105743, -0.379542, -0.06427, -0.237627, 0.094753, -0.112078, -0.157383, 0.130925, 0.112914, 0.067471, 0.057582, 0.081632, 0.104568, 0.106159, 0.121913, 0.392054, 0.113443, 0.131738]"
Cc1nn2c(c1Br)NCCC2C(F)(F)F,"[-0.37726, 0.226832, -0.38605, 0.052032, 0.225829, -0.212425, -0.073552, -0.398334, 0.033797, -0.191282, -0.071707, 0.736984, -0.246427, -0.23827, -0.249296, 0.126814, 0.126539, 0.13773, 0.289359, 0.064917, 0.090284, 0.106623, 0.116434, 0.110429]"
O=C(NN=Cc1c(C)n(C)nc1)C1(O)c2c(cccc2)-c2c1cccc2,"[-0.513218, 0.471196, -0.261247, -0.162495, 0.042765, -0.129698, 0.131995, -0.382235, 0.160551, -0.24205, -0.337709, -0.037211, 0.167638, -0.552032, -0.029142, 0.026217, -0.132786, -0.094209, -0.100211, -0.112081, 0.027173, -0.032497, -0.114046, -0.102115, -0.091752, -0.131885, 0.282225, 0.084107, 0.136719, 0.131309, 0.131889, 0.115836, 0.11624, 0.136752, 0.126796, 0.394498, 0.112716, 0.105256, 0.105483, 0.117591, 0.10864, 0.106728, 0.105796, 0.112502]"
CCN1c2cccc(N3CCNCC3)c2OCS1(=O)=O,"[-0.359959, 0.055164, -0.291656, 0.127791, -0.239752, -0.074024, -0.234371, 0.108831, -0.154244, -0.048864, 0.004326, -0.441744, -0.011118, -0.04731, 0.026629, -0.191608, -0.133724, 1.131764, -0.576518, -0.553475, 0.117657, 0.117954, 0.110131, 0.082108, 0.082397, 0.116317, 0.106065, 0.114166, 0.078264, 0.066346, 0.053701, 0.051972, 0.240854, 0.079873, 0.064367, 0.056611, 0.074026, 0.133577, 0.157476]"
O=CC(n1nnc2c1ncnc2N)CC(C=O)CO,"[-0.384442, 0.340316, 0.013464, 0.014544, -0.10504, -0.218936, -0.091607, 0.256483, -0.45835, 0.293055, -0.499486, 0.455629, -0.628741, -0.187883, -0.102947, 0.365676, -0.417234, 0.101574, -0.553736, 0.055551, 0.114463, 0.084886, 0.361112, 0.353343, 0.10447, 0.094344, 0.104143, 0.046091, 0.058507, 0.052279, 0.378474]"
CCOc1nc(N)nc2c1ncn2CC1(OCP(=O)(O)O)CC1,"[-0.367088, 0.122739, -0.237199, 0.411952, -0.599514, 0.614105, -0.687621, -0.588702, 0.28022, -0.090738, -0.435871, 0.120564, -0.050241, -0.115976, 0.267688, -0.262839, -0.250032, 1.372347, -0.82275, -0.692801, -0.705515, -0.294442, -0.281438, 0.115605, 0.119626, 0.116507, 0.066923, 0.068119, 0.354989, 0.366128, 0.126982, 0.11234, 0.116158, 0.145303, 0.13115, 0.462298, 0.460084, 0.13169, 0.137414, 0.123958, 0.13788]"
FC(F)(F)C(=O)c1[nH]c(C(=O)N2c3c(cccc3)CC2)cc1,"[-0.238953, 0.695102, -0.230501, -0.237423, 0.211922, -0.385278, 0.062637, -0.246546, 0.087137, 0.428331, -0.523712, -0.143524, 0.140597, 0.031517, -0.145698, -0.115183, -0.092008, -0.184923, -0.17367, -0.012452, -0.195557, -0.167338, 0.338514, 0.112285, 0.10246, 0.105851, 0.129204, 0.101289, 0.101402, 0.080714, 0.076737, 0.138618, 0.148447]"
O=c1n(-c2ccc(O)cc2)cnc2c1c(CC)cc(O)c2,"[-0.521953, 0.488932, -0.151721, 0.128902, -0.143899, -0.247509, 0.329119, -0.509798, -0.210992, -0.12368, 0.215468, -0.445563, 0.26981, -0.227463, 0.155375, -0.120168, -0.322843, -0.291225, 0.366339, -0.488089, -0.35537, 0.124938, 0.131258, 0.40942, 0.137211, 0.131349, 0.095604, 0.094581, 0.093829, 0.104667, 0.0994, 0.098993, 0.13342, 0.404256, 0.147401]"
O=C(O)C(Cc1ccccc1F)S(=O)(=O)c1ccccc1,"[-0.548246, 0.672638, -0.514925, -0.271876, -0.155963, -0.014295, -0.123621, -0.121142, -0.071672, -0.229503, 0.243623, -0.148885, 1.061676, -0.562438, -0.557583, -0.110537, -0.083901, -0.092273, -0.06547, -0.088266, -0.068588, 0.427916, 0.139703, 0.110577, 0.11353, 0.116864, 0.10631, 0.111264, 0.13976, 0.121877, 0.115553, 0.111571, 0.117606, 0.118716]"
CC(=O)N[C@@H](COP(=O)(O)O)c1ccccc1,"[-0.47701, 0.649394, -0.647664, -0.460946, 0.095239, 0.047245, -0.461148, 1.544593, -0.856864, -0.688194, -0.698982, 0.030923, -0.141801, -0.093387, -0.109456, -0.094334, -0.152209, 0.147621, 0.158449, 0.154069, 0.312538, 0.078005, 0.091926, 0.092025, 0.47112, 0.448789, 0.113472, 0.110422, 0.110166, 0.111313, 0.114686]"
O=C1n2c3c(nc2C2(C)OC(C)(C)C1CC2)cccc3,"[-0.489151, 0.534381, -0.189636, 0.109754, 0.142691, -0.428311, 0.256291, 0.273412, -0.408209, -0.342047, 0.374331, -0.425315, -0.43477, -0.206026, -0.130343, -0.222103, -0.156953, -0.107167, -0.098625, -0.168691, 0.12763, 0.129284, 0.12361, 0.121269, 0.128355, 0.124983, 0.126771, 0.131348, 0.123082, 0.118641, 0.090328, 0.095413, 0.100492, 0.108652, 0.124532, 0.107443, 0.107592, 0.127061]"
CN(C)CCC1=C(C(C)(C)c2ccccn2)c2ccccc2C1,"[-0.225416, -0.138715, -0.231289, -0.026497, -0.192622, 0.071707, -0.07752, 0.1512, -0.372377, -0.373794, 0.211144, -0.184788, -0.033374, -0.163937, 0.084001, -0.359018, 0.010266, -0.143799, -0.109977, -0.119745, -0.157159, 0.067559, -0.23137, 0.074094, 0.097954, 0.098835, 0.097397, 0.074306, 0.096409, 0.070939, 0.0452, 0.081024, 0.086782, 0.108463, 0.106758, 0.11024, 0.120162, 0.106459, 0.110488, 0.117044, 0.10914, 0.116251, 0.083948, 0.100153, 0.100923, 0.097819, 0.107486, 0.114125, 0.113117]"
S=C(NN=C(CC(C1CCCCC1)(C)C)C)N,"[-0.566149, 0.467194, -0.267588, -0.299702, 0.362196, -0.272295, 0.210721, -0.023454, -0.15585, -0.117058, -0.120727, -0.119913, -0.150906, -0.385145, -0.387083, -0.424351, -0.659996, 0.304493, 0.092797, 0.094765, 0.043925, 0.071766, 0.070528, 0.062588, 0.06209, 0.060273, 0.058408, 0.062765, 0.063537, 0.06326, 0.067193, 0.105767, 0.107552, 0.110716, 0.107789, 0.09617, 0.103374, 0.135261, 0.138474, 0.128077, 0.340935, 0.357602]"
S1C(C(=O)NN=Cc2c(O)cccc2)SCCC1,"[-0.130486, -0.142758, 0.53977, -0.509283, -0.275599, -0.141846, 0.036362, -0.061661, 0.288246, -0.506201, -0.261376, -0.055775, -0.139867, -0.095467, -0.132011, -0.133414, -0.11721, -0.134041, 0.125623, 0.270047, 0.100365, 0.414192, 0.128365, 0.105951, 0.109786, 0.108458, 0.120173, 0.100634, 0.079037, 0.08986, 0.120617, 0.099509]"
COc1ccc(C(=O)N(C)C(c2ccccc2)C(F)(F)F)nn1,"[-0.136547, -0.198856, 0.367255, -0.2181, -0.057065, 0.050479, 0.457126, -0.534763, -0.130665, -0.21997, -0.11972, 0.070415, -0.145027, -0.08794, -0.097172, -0.08882, -0.127701, 0.734514, -0.23913, -0.246395, -0.247119, -0.140055, -0.266075, 0.107158, 0.121043, 0.106028, 0.143601, 0.143368, 0.101843, 0.112713, 0.113645, 0.125406, 0.108063, 0.108552, 0.107345, 0.107677, 0.114888]"
ClCC(=O)[C@@H](NC(=O)Cc1ccccc1)Cc1ccccc1,"[-0.113993, -0.169661, 0.415143, -0.433616, 0.056884, -0.444054, 0.585877, -0.580372, -0.308921, 0.111173, -0.152564, -0.090055, -0.110006, -0.084297, -0.14226, -0.212731, 0.096471, -0.130082, -0.093124, -0.107255, -0.09458, -0.154094, 0.122212, 0.142439, 0.083135, 0.294395, 0.120368, 0.134847, 0.115142, 0.104897, 0.104525, 0.10576, 0.113157, 0.107203, 0.094465, 0.104524, 0.103611, 0.102179, 0.103072, 0.100183]"
COc1ccc(N2CCN(C(=O)C(C)(C)CN)CC2)cc1,"[-0.129249, -0.225152, 0.242522, -0.204747, -0.166049, 0.146765, -0.203932, -0.04833, -0.040444, -0.186586, 0.455754, -0.564409, 0.096644, -0.378968, -0.375334, 0.028816, -0.669235, -0.035562, -0.045591, -0.178934, -0.235854, 0.092609, 0.092368, 0.107418, 0.126231, 0.117909, 0.066447, 0.08826, 0.086261, 0.066639, 0.115132, 0.109297, 0.119513, 0.112514, 0.106986, 0.114874, 0.072729, 0.030758, 0.268991, 0.281424, 0.074335, 0.094909, 0.081174, 0.061813, 0.110734, 0.118551]"
O=c1c2c(nc3n1CCCS3)OC(c1ccccc1)CC2,"[-0.55181, 0.480149, -0.263792, 0.409457, -0.51229, 0.308873, -0.151998, -0.01633, -0.147082, -0.139858, -0.062351, -0.250997, 0.166522, 0.040139, -0.134588, -0.095575, -0.107768, -0.0936, -0.152644, -0.20144, -0.112661, 0.101371, 0.084119, 0.1072, 0.097025, 0.102429, 0.118589, 0.062956, 0.11148, 0.105314, 0.103573, 0.103265, 0.10906, 0.099628, 0.106193, 0.094183, 0.083259]"
N#CC1(c2ccc(C(=O)NC(CO)c3ccccc3)cc2)CC1,"[-0.464855, 0.276015, 0.074118, 0.05656, -0.128285, -0.109679, -0.03687, 0.540702, -0.538404, -0.438746, 0.093116, 0.073852, -0.573909, 0.046175, -0.14385, -0.0851, -0.108502, -0.088143, -0.146606, -0.10027, -0.126701, -0.229773, -0.229856, 0.118821, 0.116151, 0.290888, 0.072967, 0.047351, 0.068198, 0.354866, 0.112591, 0.106297, 0.107026, 0.10659, 0.105223, 0.1189, 0.121044, 0.135863, 0.135903, 0.134643, 0.135693]"
O=c1n2c(c(O)c3c1coc3)-c1nc3c(cc1C2)cccc3,"[-0.571432, 0.48656, -0.139299, -0.026263, 0.213747, -0.465803, -0.104697, -0.148671, 0.049552, -0.095188, -0.019464, 0.180273, -0.375517, 0.189408, 0.036489, -0.141679, 0.012913, -0.044654, -0.143785, -0.097898, -0.085449, -0.163571, 0.408649, 0.132847, 0.126724, 0.126771, 0.105767, 0.105886, 0.112578, 0.105909, 0.109454, 0.119842]"
COCC(NCc1c(C)cc(C)c(CO)c1C)c1ccnn1C,"[-0.135122, -0.248998, 0.003681, 0.078264, -0.426317, -0.004832, -0.05847, 0.114944, -0.366639, -0.243247, 0.120637, -0.372821, -0.103112, 0.100159, -0.551949, 0.091479, -0.377876, 0.065941, -0.299058, -0.019577, -0.364352, 0.17635, -0.244841, 0.100873, 0.082118, 0.08264, 0.050201, 0.059253, 0.080738, 0.242755, 0.054333, 0.065479, 0.117115, 0.109254, 0.119325, 0.104578, 0.116687, 0.116441, 0.118103, 0.049806, 0.065438, 0.372249, 0.109668, 0.11681, 0.117447, 0.141968, 0.116423, 0.129369, 0.114916, 0.11177]"
CC(C)(C)NC(C#N)c1ccccc1C(F)(F)F,"[-0.426591, 0.380364, -0.403686, -0.403055, -0.464893, 0.085088, 0.277029, -0.434493, 0.058121, -0.11188, -0.072091, -0.08364, -0.085854, -0.179052, 0.763687, -0.255825, -0.245456, -0.243306, 0.118738, 0.114746, 0.122777, 0.119744, 0.116189, 0.114635, 0.115978, 0.123454, 0.109685, 0.258664, 0.075985, 0.109165, 0.113147, 0.113244, 0.119383]"
Cn1ncc(N2CCC(CNC(=O)CCc3cc(=O)[nH]o3)C2)cc1=O,"[-0.245766, 0.101369, -0.215998, -0.094902, 0.196567, -0.085001, -0.015779, -0.175772, -0.003716, -0.006448, -0.422213, 0.569314, -0.578733, -0.253238, -0.188241, 0.312897, -0.439605, 0.542966, -0.558029, -0.299053, -0.132453, -0.059194, -0.404515, 0.458929, -0.599257, 0.126165, 0.117115, 0.119118, 0.106676, 0.070533, 0.077416, 0.08404, 0.089489, 0.069617, 0.069684, 0.088978, 0.29861, 0.10885, 0.122212, 0.112127, 0.125806, 0.196452, 0.316649, 0.072173, 0.08107, 0.143091]"
Cc1nc(C2C(N)CCCN2Cc2ccccc2)co1,"[-0.438756, 0.451402, -0.465536, 0.11712, 0.018899, 0.175905, -0.718556, -0.192215, -0.14923, -0.02304, -0.218359, -0.075039, 0.08982, -0.159057, -0.099687, -0.112405, -0.098681, -0.13528, -0.072108, -0.194139, 0.153007, 0.146546, 0.150117, 0.067157, 0.039026, 0.270062, 0.283081, 0.072012, 0.070606, 0.066455, 0.077002, 0.065321, 0.06152, 0.051711, 0.080554, 0.105218, 0.101516, 0.100397, 0.101966, 0.099533, 0.136135]"
O[C@@](CCN1CCCCC1)(c1ccccc1)[C@H]1C[C@@H]2C=C[C@H]1C2,"[-0.556708, 0.278552, -0.234349, -0.0282, -0.234305, -0.022743, -0.149592, -0.113564, -0.143983, -0.014758, 0.021818, -0.140632, -0.095061, -0.111781, -0.096801, -0.128726, -0.082073, -0.187516, 0.03122, -0.158829, -0.152677, 0.00154, -0.191274, 0.367934, 0.074959, 0.088641, 0.060907, 0.068084, 0.047336, 0.071796, 0.072006, 0.064938, 0.063143, 0.06069, 0.073315, 0.074738, 0.052567, 0.041801, 0.099365, 0.103267, 0.101718, 0.102416, 0.098604, 0.052859, 0.077406, 0.083187, 0.064687, 0.109386, 0.111169, 0.066052, 0.076082, 0.081389]"
Clc1c(C(=O)OC(C)C)ccc(NCC2=CC(=O)C=CC2=O)c1,"[-0.106475, 0.17509, -0.170868, 0.586368, -0.540005, -0.317257, 0.30184, -0.400879, -0.407232, -0.057192, -0.228475, 0.275869, -0.373718, -0.002232, 0.015353, -0.21725, 0.46922, -0.431427, -0.149779, -0.15815, 0.426678, -0.417838, -0.294352, 0.042755, 0.117671, 0.119634, 0.117113, 0.120861, 0.121921, 0.118192, 0.116292, 0.125674, 0.288524, 0.102796, 0.076956, 0.140495, 0.13997, 0.143838, 0.130018]"
Nc1cc(-n2cnc3ccccc23)nn1-c1ccccc1Cl,"[-0.662166, 0.356488, -0.457916, 0.28736, -0.073465, 0.162756, -0.436621, 0.142482, -0.152718, -0.118031, -0.095948, -0.176738, 0.094722, -0.420839, 0.029233, 0.095227, -0.131129, -0.088163, -0.077232, -0.146475, 0.075162, -0.103467, 0.344372, 0.323233, 0.168818, 0.12043, 0.123921, 0.106569, 0.103255, 0.114349, 0.131253, 0.115466, 0.116918, 0.128896]"
COC(c1ccc(Cl)cc1)C(C)NC(=O)N1CCNC(=O)C1,"[-0.128277, -0.264039, 0.093649, 0.025697, -0.11409, -0.160149, 0.154251, -0.144104, -0.158185, -0.112542, 0.162865, -0.395186, -0.499664, 0.632882, -0.579751, -0.253683, -0.046496, 0.008257, -0.422843, 0.557242, -0.596081, -0.146243, 0.095187, 0.090462, 0.083257, 0.063963, 0.119174, 0.130313, 0.128387, 0.119639, 0.062351, 0.111569, 0.11346, 0.123129, 0.285535, 0.096402, 0.074846, 0.062999, 0.081849, 0.318178, 0.120619, 0.105169]"
O=C1c2c(O)c(COC)c(O)cc2C(=O)c2c(O)cccc21,"[-0.469666, 0.407028, -0.229127, 0.326383, -0.461046, -0.161433, 0.062368, -0.257247, -0.134014, 0.326754, -0.469529, -0.270049, 0.015432, 0.414764, -0.458068, -0.210168, 0.350577, -0.477186, -0.204158, -0.036397, -0.126289, -0.010854, 0.383678, 0.061882, 0.056919, 0.078593, 0.100027, 0.080543, 0.416887, 0.136458, 0.384376, 0.142004, 0.113045, 0.117513]"
CN(CC(=O)O)C(=O)Nc1ccc(Br)s1,"[-0.220002, -0.174457, -0.178139, 0.680839, -0.572659, -0.563063, 0.639866, -0.604159, -0.425136, 0.179533, -0.233719, -0.146004, -0.014231, -0.073887, 0.019065, 0.109108, 0.113662, 0.111423, 0.14262, 0.13116, 0.445459, 0.338841, 0.144152, 0.149728]"
COCO[C@@H]1C(=O)[C@]2(C=COc3ccc(OC)cc3)CC[C@H]1C2(C)C,"[-0.130476, -0.270951, 0.208362, -0.308906, 0.049993, 0.40211, -0.432908, -0.010811, -0.231072, 0.069192, -0.214274, 0.218094, -0.180896, -0.19408, 0.241543, -0.221416, -0.126699, -0.221549, -0.188161, -0.164036, -0.155133, -0.117283, 0.173338, -0.390199, -0.373583, 0.079131, 0.083393, 0.105715, 0.044802, 0.066759, 0.062489, 0.125002, 0.091027, 0.135306, 0.132412, 0.092848, 0.093295, 0.108768, 0.121295, 0.124331, 0.088181, 0.092597, 0.08074, 0.081101, 0.077732, 0.112304, 0.11866, 0.118487, 0.111233, 0.115383, 0.10681]"
ClC1=C(C(=O)c2c([N+]([O-])=O)cccc2)C(=O)CCC1,"[-0.07837, 0.213526, -0.25904, 0.45162, -0.418204, -0.047474, 0.019572, 0.573701, -0.379777, -0.364867, -0.106192, -0.078638, -0.049895, -0.103466, 0.49878, -0.463977, -0.26245, -0.095121, -0.201403, 0.136294, 0.121938, 0.120048, 0.125955, 0.112402, 0.120176, 0.092127, 0.084028, 0.122403, 0.116304]"
COc1cc(C)ccc1OCCC1(C)OCCO1,"[-0.13038, -0.197208, 0.163859, -0.299004, 0.154067, -0.366665, -0.184817, -0.22821, 0.141106, -0.233844, 0.085522, -0.296004, 0.502365, -0.467498, -0.351422, 0.040039, 0.04295, -0.34696, 0.095183, 0.095175, 0.108399, 0.116582, 0.113707, 0.111596, 0.113868, 0.108252, 0.116644, 0.0592, 0.065065, 0.112329, 0.109777, 0.132824, 0.133221, 0.126686, 0.069833, 0.057083, 0.069891, 0.056789]"
O=C1N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CCCCCN1,"[-0.613463, 0.627157, -0.314526, 0.228527, -0.317855, 0.087652, 0.060956, -0.54133, 0.149703, -0.567208, 0.101653, -0.573779, 0.008776, -0.150117, -0.126756, -0.1538, 0.045194, -0.446075, 0.050684, 0.056878, 0.044378, 0.075017, 0.366995, 0.046756, 0.382129, 0.056546, 0.380226, 0.074022, 0.069455, 0.073953, 0.073232, 0.068518, 0.06843, 0.07243, 0.070275, 0.072079, 0.075018, 0.318269]"
Cc1c(Br)cc2c(c1C)OCC(C)C(=O)N2,"[-0.361837, 0.054554, 0.054031, -0.127658, -0.240515, 0.141006, 0.096066, 0.034115, -0.355327, -0.26437, 0.051352, -0.091903, -0.342596, 0.559307, -0.551685, -0.424178, 0.120306, 0.12012, 0.123879, 0.14267, 0.123006, 0.121746, 0.121194, 0.081444, 0.062162, 0.089268, 0.112461, 0.113821, 0.117883, 0.319677]"
OCCC1CCCCN1C(CN1CCNCC1)c1cccs1,"[-0.558338, 0.13381, -0.239946, 0.120904, -0.17753, -0.115982, -0.137554, -0.017801, -0.261989, 0.066149, -0.086294, -0.177914, -0.049074, -0.002494, -0.437277, -0.004125, -0.052526, -0.000616, -0.184676, -0.11203, -0.197944, 0.079586, 0.332306, 0.059477, 0.032801, 0.074591, 0.088585, 0.031712, 0.078265, 0.072874, 0.06663, 0.064061, 0.073191, 0.076096, 0.061907, 0.045814, 0.044631, 0.053109, 0.079337, 0.058402, 0.038602, 0.062066, 0.066518, 0.235688, 0.065692, 0.05608, 0.065864, 0.037701, 0.124571, 0.118191, 0.148896]"
CC(C)c1csc(NS(=O)(=O)C2CCNCC2)n1,"[-0.357675, 0.07731, -0.356593, 0.215764, -0.314495, 0.028071, 0.343856, -0.535228, 1.17615, -0.562479, -0.566137, -0.125721, -0.183906, 0.015376, -0.44862, 0.015244, -0.186389, -0.483405, 0.107118, 0.104725, 0.105144, 0.066216, 0.10564, 0.105944, 0.105202, 0.160747, 0.357574, 0.11417, 0.097857, 0.095631, 0.067978, 0.078583, 0.245845, 0.07823, 0.070481, 0.095221, 0.086569]"
Cc1cnn(C2CCCN(C(=O)c3sccc3-n3cnnn3)C2)c1,"[-0.346133, 0.05662, -0.088941, -0.336237, 0.142008, 0.073503, -0.184988, -0.140177, -0.038635, -0.166713, 0.476519, -0.51789, -0.197677, 0.16745, -0.160277, -0.168264, 0.112926, 0.099272, 0.090941, -0.270947, -0.080358, -0.132084, -0.089996, -0.179694, 0.113433, 0.116827, 0.116569, 0.12433, 0.08543, 0.085499, 0.097458, 0.095673, 0.079177, 0.078975, 0.084734, 0.166633, 0.149289, 0.155644, 0.108741, 0.088656, 0.132703]"
CCC(=O)N(c1ccccn1)C(C)CN1CCCC(C)(C)C1,"[-0.306317, -0.214425, 0.54745, -0.560796, -0.27353, 0.346351, -0.205976, -0.036783, -0.172785, 0.086353, -0.361794, 0.161825, -0.392875, -0.104005, -0.177325, -0.027526, -0.141795, -0.173274, 0.204779, -0.390549, -0.387427, -0.085632, 0.106744, 0.102525, 0.111484, 0.108215, 0.085515, 0.138122, 0.113198, 0.117816, 0.084171, 0.056404, 0.113201, 0.113745, 0.116108, 0.074866, 0.059172, 0.068506, 0.045663, 0.065421, 0.073819, 0.070803, 0.07577, 0.101819, 0.104875, 0.107677, 0.103928, 0.104168, 0.105531, 0.061527, 0.07526]"
CN1C(=O)NC(NC(=O)c2ccncc2)(C(F)(F)F)C1=O,"[-0.191982, -0.182974, 0.643286, -0.543342, -0.507277, 0.132318, -0.452683, 0.528327, -0.49929, 0.005737, -0.164178, 0.097946, -0.332622, 0.098258, -0.141763, 0.701632, -0.242432, -0.21839, -0.219755, 0.43611, -0.440093, 0.130892, 0.124345, 0.120203, 0.355322, 0.313757, 0.124611, 0.094977, 0.095344, 0.133717]"
O=S(=O)(O)c1ccc2cccnc2c1S(=O)(=O)O,"[-0.557332, 1.261966, -0.56935, -0.626256, -0.060868, -0.08556, -0.082745, 0.047997, -0.070046, -0.129366, 0.133403, -0.349586, 0.198354, -0.16077, 1.257421, -0.575668, -0.548858, -0.594426, 0.459624, 0.135664, 0.127097, 0.124847, 0.130592, 0.1009, 0.432964]"
Cc1cccc(OCCc2cc(C)[nH]c(=O)c2C#N)c1,"[-0.373595, 0.184539, -0.208214, -0.063662, -0.265947, 0.272735, -0.252942, 0.083968, -0.213228, 0.192709, -0.342193, 0.363893, -0.425276, -0.380547, 0.53587, -0.567724, -0.205201, 0.306164, -0.455115, -0.29054, 0.118529, 0.117328, 0.118334, 0.107522, 0.105195, 0.117937, 0.060721, 0.072431, 0.111234, 0.117738, 0.145276, 0.146959, 0.145882, 0.149145, 0.34142, 0.128654]"
COC(OC)c1ccnn1-c1cccc(Cl)c1,"[-0.126264, -0.279812, 0.290671, -0.280217, -0.131444, 0.033735, -0.252163, 0.002355, -0.313015, 0.095901, 0.171315, -0.178794, -0.051803, -0.16481, 0.174969, -0.125635, -0.223058, 0.085977, 0.103364, 0.087837, 0.019099, 0.085278, 0.081155, 0.109259, 0.155256, 0.12271, 0.112978, 0.11822, 0.129405, 0.147533]"
CCC1CN(C)C(c2ccc(Br)o2)CN1,"[-0.32577, -0.130838, 0.134612, -0.079457, -0.188337, -0.228746, 0.020127, 0.184791, -0.245748, -0.233396, 0.18147, -0.077716, -0.174323, -0.033827, -0.453498, 0.095358, 0.09843, 0.098023, 0.068192, 0.070085, 0.030482, 0.059719, 0.084312, 0.097675, 0.095181, 0.079021, 0.062224, 0.155555, 0.160089, 0.071466, 0.082967, 0.241878]"
[O-][N+](=O)c1ccc(NCc2[n+](-c3ccc(OC)cc3)[nH]oc2=O)cc1,"[-0.401356, 0.578017, -0.387347, 0.024947, -0.087351, -0.1847, 0.237401, -0.347914, -0.03695, 0.057, 0.155722, 0.062657, -0.097647, -0.201315, 0.300373, -0.168737, -0.14173, -0.168942, -0.129786, -0.084675, -0.131864, 0.487867, -0.392568, -0.186421, -0.084126, 0.138454, 0.134686, 0.298845, 0.138363, 0.11817, 0.133145, 0.147611, 0.110565, 0.111377, 0.125456, 0.150944, 0.140766, 0.318801, 0.130863, 0.131398]"
CN1CCC[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12,"[-0.231645, -0.19537, -0.015172, -0.141938, -0.164967, 0.124613, -0.207991, 0.344897, -0.468224, -0.438973, 0.376933, -0.457729, -0.28196, 0.471114, -0.520898, -0.376215, 0.272347, 0.013172, -0.119799, -0.089535, -0.090888, -0.090783, -0.110505, -0.175102, 0.244377, 0.06802, 0.095631, 0.092909, 0.05792, 0.03881, 0.057504, 0.069411, 0.078829, 0.073129, 0.04072, 0.402435, 0.14806, 0.405247, 0.160601, 0.113996, 0.105936, 0.1066, 0.110061, 0.104419]"
O=C(O)c1cc(C(=O)O)c(C(F)(F)F)nc1Cl,"[-0.53507, 0.667988, -0.542181, -0.132778, -0.001293, -0.098895, 0.638689, -0.522549, -0.527524, 0.086976, 0.739035, -0.233004, -0.235031, -0.239198, -0.32919, 0.308171, -0.059078, 0.443434, 0.139747, 0.431751]"
O=C1Nc2ccccc2C12Nc1ccccc1CO2,"[-0.498277, 0.497528, -0.419405, 0.209031, -0.206732, -0.074485, -0.13098, -0.08729, -0.115823, 0.276871, -0.47236, 0.204609, -0.192883, -0.090422, -0.130522, -0.131381, -0.0442, 0.048268, -0.319796, 0.348799, 0.126764, 0.104207, 0.107171, 0.105403, 0.291477, 0.120451, 0.103887, 0.104196, 0.111844, 0.096227, 0.057824]"
Cc1cc(C(C#N)N2CCCNCC2)c(C)s1,"[-0.355432, 0.101433, -0.234166, -0.041853, 0.060085, 0.283387, -0.453358, -0.21219, -0.021671, -0.174884, 0.010409, -0.442254, 0.01029, -0.068402, 0.053263, -0.360683, -0.024155, 0.122043, 0.123893, 0.133951, 0.134122, 0.080981, 0.053538, 0.071942, 0.075714, 0.079449, 0.051759, 0.060436, 0.22922, 0.080604, 0.057007, 0.073651, 0.05378, 0.134899, 0.128385, 0.124806]"
Cc1cccc(-c2ncc(CN(C)CC3(CO)CC3)cn2)c1,"[-0.375961, 0.161395, -0.155194, -0.09224, -0.126657, 0.002145, 0.359292, -0.383833, 0.096212, -0.019671, -0.082864, -0.148126, -0.228176, -0.082635, 0.091307, 0.084479, -0.544703, -0.267621, -0.263873, 0.093048, -0.385128, -0.171584, 0.120535, 0.121219, 0.116032, 0.106916, 0.106358, 0.10204, 0.094299, 0.08452, 0.083838, 0.104479, 0.08074, 0.102342, 0.058596, 0.069196, 0.0681, 0.030918, 0.333329, 0.114389, 0.11355, 0.113941, 0.11427, 0.097475, 0.103308]"
CCC(C)C1(CC)C(=O)N=C(NCc2ccccc2)N=C1O,"[-0.323113, -0.119749, 0.069781, -0.368019, -0.134633, -0.104488, -0.325562, 0.550265, -0.521875, -0.629773, 0.586926, -0.356352, -0.015165, 0.068217, -0.137189, -0.094159, -0.105949, -0.095236, -0.155328, -0.623019, 0.539203, -0.449618, 0.0942, 0.101317, 0.101941, 0.081591, 0.072602, 0.05659, 0.103534, 0.10816, 0.108683, 0.078586, 0.09024, 0.110483, 0.109986, 0.098819, 0.303939, 0.083023, 0.098709, 0.110067, 0.106369, 0.102616, 0.103246, 0.103586, 0.416549]"
COC(=O)CN1CCC(NC2(c3noc(C)n3)CCC2)CC1,"[-0.128299, -0.247816, 0.605716, -0.547491, -0.18574, -0.181965, -0.021824, -0.203314, 0.176457, -0.499966, 0.208083, 0.280352, -0.273943, -0.119829, 0.482537, -0.445053, -0.505862, -0.217037, -0.120078, -0.194571, -0.205328, -0.017593, 0.104073, 0.105364, 0.10981, 0.109095, 0.081654, 0.048308, 0.054308, 0.080973, 0.08928, 0.048132, 0.252613, 0.162017, 0.158887, 0.16016, 0.08742, 0.094014, 0.073518, 0.076755, 0.095776, 0.093285, 0.082131, 0.078431, 0.043109, 0.073452]"
Cc1nc(C)n(CCc2ccc(C(=O)O)cc2)c1C,"[-0.364795, 0.143622, -0.538801, 0.321465, -0.414554, -0.097628, -0.012017, -0.207315, 0.126904, -0.142313, -0.103961, -0.094376, 0.647369, -0.524667, -0.550742, -0.083049, -0.148519, 0.052583, -0.366561, 0.126153, 0.111385, 0.111293, 0.125989, 0.129702, 0.146895, 0.081991, 0.084115, 0.099566, 0.097876, 0.11388, 0.11056, 0.413883, 0.119999, 0.11767, 0.114283, 0.11641, 0.135705]"
O=C(O)C12C3C4C1C1C2C3C41I,"[-0.539187, 0.640854, -0.548148, -0.079979, -0.07128, -0.07844, -0.044291, -0.075681, -0.045658, -0.06984, 0.07168, -0.164297, 0.411882, 0.090352, 0.100676, 0.098651, 0.102126, 0.09897, 0.10161]"
CN(C)CCC#CC(O)(c1ccccc1)c1ccccc1,"[-0.229402, -0.141072, -0.231505, -0.032515, -0.11443, -0.044348, -0.239899, 0.331011, -0.547996, 0.007262, -0.130958, -0.093062, -0.106685, -0.0956, -0.128567, 0.034232, -0.132278, -0.094879, -0.107775, -0.096806, -0.124245, 0.102041, 0.099306, 0.074198, 0.100191, 0.074628, 0.102083, 0.069776, 0.069091, 0.103343, 0.100697, 0.382336, 0.099309, 0.104228, 0.102924, 0.104994, 0.110094, 0.102782, 0.102542, 0.10175, 0.101294, 0.111907]"
S(C#N)c1c(-c2ccccc2)nn2c(=O)ccn(CC)c12,"[0.099844, 0.211756, -0.406433, -0.235739, 0.162295, 0.038425, -0.114303, -0.091765, -0.087033, -0.092212, -0.130247, -0.301996, 0.006936, 0.512955, -0.501349, -0.352586, 0.0703, -0.028777, 0.023025, -0.357777, 0.203636, 0.114201, 0.10961, 0.10342, 0.106759, 0.108582, 0.161466, 0.128742, 0.082537, 0.076846, 0.118851, 0.137687, 0.122344]"
Cc1nsc2c1C(N1CCCCC1)CC(N)C2,"[-0.391092, 0.304328, -0.435387, 0.098754, 0.016914, -0.128055, 0.111244, -0.224829, -0.021297, -0.139862, -0.119095, -0.151104, -0.023993, -0.251445, 0.23281, -0.7275, -0.226902, 0.127288, 0.133172, 0.123029, 0.054022, 0.05387, 0.04408, 0.072356, 0.075093, 0.064202, 0.065078, 0.075284, 0.067987, 0.050794, 0.064948, 0.085972, 0.09063, 0.047139, 0.287391, 0.290615, 0.101846, 0.101715]"
NCCCc1c(F)ccc(Br)c1F,"[-0.705138, 0.074389, -0.167522, -0.136638, -0.113787, 0.260885, -0.144867, -0.228197, -0.091633, -0.031578, -0.099668, 0.215163, -0.128146, 0.282809, 0.284279, 0.058245, 0.058195, 0.078146, 0.076845, 0.092296, 0.090566, 0.144631, 0.130729]"
Cc1cccc(C(=O)OCC(N)=O)c1I,"[-0.375449, 0.141838, -0.145911, -0.07967, -0.107804, -0.070581, 0.586716, -0.506685, -0.27432, -0.07902, 0.609435, -0.714093, -0.552113, -0.025577, -0.067014, 0.12207, 0.126416, 0.121382, 0.115382, 0.113756, 0.125616, 0.120703, 0.110109, 0.352681, 0.352133]"
Cc1nc(C)c2c(c1C(=O)O)-c1ccc(Cl)cc1C2=O,"[-0.418005, 0.3525, -0.434522, 0.358956, -0.411337, -0.209612, 0.098167, -0.214028, 0.67554, -0.540332, -0.54032, 0.02196, -0.087495, -0.135114, 0.158627, -0.12192, -0.140314, -0.050747, 0.423733, -0.429191, 0.141698, 0.133212, 0.136862, 0.141283, 0.140396, 0.131559, 0.424491, 0.122664, 0.133267, 0.138022]"
CC(C)(C)n1c(N2CCNCC2)nc2cccnc12,"[-0.409079, 0.380296, -0.418498, -0.412058, -0.195975, 0.39903, -0.244852, -0.043386, -0.012684, -0.441849, 0.008725, -0.036258, -0.510509, 0.112326, -0.107088, -0.179874, 0.076442, -0.366564, 0.236639, 0.119702, 0.114882, 0.119776, 0.121412, 0.109203, 0.121043, 0.123594, 0.114829, 0.121918, 0.05766, 0.081545, 0.062974, 0.078783, 0.240825, 0.05267, 0.059702, 0.065381, 0.077887, 0.125373, 0.117528, 0.07853]"
O=C(O)c1scc2c1CN(Cc1ccccc1)C2,"[-0.519486, 0.666273, -0.531197, -0.228266, 0.108789, -0.219691, 0.04603, 0.025732, -0.073531, -0.193966, -0.078852, 0.080411, -0.157327, -0.091452, -0.112176, -0.095011, -0.138142, -0.058923, 0.402595, 0.167374, 0.076651, 0.097408, 0.083676, 0.060417, 0.105675, 0.100382, 0.102864, 0.103811, 0.102574, 0.089296, 0.078063]"
O=C1O[C@H]2[C@](O)(C=C3[C@@](C)(C2)CCC[C@@H]3C)[C@@H]1C,"[-0.54105, 0.602146, -0.310172, 0.132266, 0.290023, -0.58177, -0.282536, 0.055916, 0.159632, -0.384405, -0.24456, -0.177211, -0.117881, -0.164174, 0.050581, -0.36231, -0.160592, -0.325127, 0.079056, 0.37852, 0.113131, 0.109492, 0.10766, 0.116481, 0.100707, 0.089863, 0.079671, 0.077076, 0.069719, 0.067386, 0.075945, 0.073132, 0.05104, 0.105519, 0.102952, 0.10542, 0.117981, 0.117667, 0.108053, 0.114753]"
Cc1cccnc1NC(P(C)(=O)O)P(=O)(O)O,"[-0.362873, 0.018224, -0.095587, -0.201722, 0.086556, -0.436447, 0.324544, -0.353618, -0.390707, 1.201326, -0.623917, -0.80032, -0.641788, 1.352437, -0.80269, -0.679336, -0.678678, 0.124109, 0.13126, 0.121068, 0.121276, 0.11997, 0.092188, 0.290377, 0.160642, 0.2005, 0.185577, 0.193461, 0.413584, 0.465397, 0.465187]"
c1csc(-c2n[nH]c(CN3CCOCC34CCCC4)n2)c1,"[-0.119635, -0.184735, 0.083208, -0.055851, 0.292721, -0.329602, -0.17633, 0.328014, -0.116859, -0.233767, -0.077879, 0.052438, -0.298156, -0.005593, 0.187618, -0.201948, -0.113527, -0.117866, -0.196935, -0.479162, -0.13118, 0.128787, 0.152787, 0.322572, 0.105356, 0.075992, 0.052903, 0.08259, 0.05108, 0.070416, 0.048772, 0.079488, 0.080015, 0.080425, 0.062458, 0.06658, 0.062065, 0.070701, 0.08108, 0.090621, 0.130338]"
CC(=O)Nc1sc2c(c1-c1nsc(=O)o1)CCCC2,"[-0.482799, 0.650139, -0.556285, -0.384927, 0.179427, 0.003471, -0.033635, 0.037919, -0.216415, 0.435872, -0.449934, 0.116873, 0.496845, -0.449596, -0.237649, -0.15043, -0.122821, -0.117732, -0.138862, 0.152341, 0.157435, 0.163801, 0.30056, 0.090137, 0.087433, 0.074997, 0.072047, 0.074701, 0.074809, 0.082759, 0.089518]"
O=C(O)c1c2ccccc2nc2cc(O)cc(O)c12,"[-0.51931, 0.657822, -0.539366, -0.080169, 0.006585, -0.128419, -0.093615, -0.071354, -0.16791, 0.225597, -0.414043, 0.268856, -0.39867, 0.37983, -0.488418, -0.377925, 0.315646, -0.465627, -0.114993, 0.418712, 0.111901, 0.110659, 0.108597, 0.119809, 0.143799, 0.416517, 0.162506, 0.412985]"
C=CCN1C(=O)c2ccccc2N[C@@]1(C)C(C)(C)C,"[-0.337229, -0.036892, -0.007046, -0.239348, 0.487054, -0.562048, -0.162963, -0.068598, -0.156632, -0.058584, -0.228659, 0.249478, -0.446396, 0.336606, -0.434973, 0.169021, -0.381933, -0.377761, -0.383341, 0.134647, 0.13149, 0.100258, 0.086202, 0.087441, 0.112391, 0.1045, 0.104207, 0.120852, 0.288487, 0.127218, 0.135629, 0.133921, 0.097632, 0.107509, 0.112793, 0.106873, 0.114698, 0.103674, 0.117002, 0.105553, 0.107265]"
CN1CCc2oc(N)c(C(=O)C3CCCCC3)c2C1,"[-0.230745, -0.177027, -0.019385, -0.215605, 0.146326, -0.237383, 0.468306, -0.650436, -0.336257, 0.435725, -0.526995, -0.080721, -0.143123, -0.122788, -0.12409, -0.122681, -0.141922, -0.074007, -0.036192, 0.100832, 0.099169, 0.077203, 0.07649, 0.046177, 0.107318, 0.093007, 0.357726, 0.346482, 0.068616, 0.071854, 0.07192, 0.064286, 0.065095, 0.062135, 0.06799, 0.066724, 0.065608, 0.065865, 0.079845, 0.075206, 0.059453]"
CCN(C)C(=O)C1(c2ccccc2)CCN(S(=O)(=O)CC)CC1,"[-0.353796, 0.030326, -0.134642, -0.221471, 0.446246, -0.559953, 0.000931, 0.061562, -0.146165, -0.094873, -0.107208, -0.090823, -0.136966, -0.186738, -0.002836, -0.326893, 1.150231, -0.595329, -0.595675, -0.256693, -0.303639, -0.005795, -0.185797, 0.104448, 0.113489, 0.11339, 0.07595, 0.065678, 0.095066, 0.111122, 0.100664, 0.106764, 0.10507, 0.103676, 0.10493, 0.108347, 0.097737, 0.0896, 0.088312, 0.058155, 0.139905, 0.138477, 0.116375, 0.116044, 0.124991, 0.061741, 0.086755, 0.092631, 0.096679]"
O=c1on2c(n1)nc(N1CC=CCC1)cc2NC(=O)OC,"[-0.51902, 0.68767, -0.207329, -0.01779, 0.493529, -0.599431, -0.49407, 0.392114, -0.105094, -0.022519, -0.146866, -0.114568, -0.143919, -0.034623, -0.441721, 0.389252, -0.475887, 0.720875, -0.542828, -0.285933, -0.119597, 0.101907, 0.082397, 0.111589, 0.099875, 0.097133, 0.088605, 0.087767, 0.086679, 0.157668, 0.345565, 0.113848, 0.108748, 0.105973]"
S(c1ccccc1)CC(O)C1OC(O)=C(OC)C1=O,"[-0.098114, 0.060064, -0.1488, -0.083466, -0.120557, -0.082575, -0.153333, -0.222733, 0.21615, -0.555908, 0.039655, -0.289282, 0.419819, -0.44415, -0.134214, -0.17666, -0.135103, 0.313691, -0.470039, 0.116005, 0.108718, 0.105733, 0.108568, 0.112227, 0.120896, 0.125908, 0.05204, 0.37394, 0.11423, 0.434488, 0.09823, 0.106697, 0.087875]"
COC1=CC23CCCN2CCc2cc4c(cc2C3C1O)OCO4,"[-0.131209, -0.185681, 0.183049, -0.379871, 0.231029, -0.200193, -0.139346, -0.027045, -0.259451, -0.008704, -0.180772, 0.057951, -0.265954, 0.156711, 0.149088, -0.26186, 0.020568, -0.13516, 0.158971, -0.548679, -0.260896, 0.228276, -0.25982, 0.095529, 0.095829, 0.107813, 0.133293, 0.0791, 0.085686, 0.070872, 0.068919, 0.068979, 0.051637, 0.046337, 0.062717, 0.089404, 0.088372, 0.138907, 0.135092, 0.086047, 0.04531, 0.366483, 0.06861, 0.074064]"
COc1cc(C=Cc2cc(=O)n3ncnc3[nH]2)cc(OC)c1OC,"[-0.132391, -0.18909, 0.182307, -0.284066, 0.120786, -0.056573, -0.197692, 0.303812, -0.409748, 0.527019, -0.51602, -0.035631, -0.316845, 0.182533, -0.519026, 0.432889, -0.345767, -0.317016, 0.184208, -0.182297, -0.133451, 0.015085, -0.200032, -0.142859, 0.096833, 0.095637, 0.101302, 0.129435, 0.114911, 0.130944, 0.163761, 0.12746, 0.344868, 0.124668, 0.101709, 0.111988, 0.100886, 0.088088, 0.093019, 0.104353]"
COc1ccc(NC=C2C(=O)c3ccccc3N2C)cc1,"[-0.130878, -0.219304, 0.243003, -0.223607, -0.170786, 0.187006, -0.292867, 0.042051, -0.093768, 0.35836, -0.513076, -0.120375, -0.070236, -0.131103, -0.064219, -0.189853, 0.159468, -0.14309, -0.218725, -0.166957, -0.191883, 0.095388, 0.109294, 0.095054, 0.119649, 0.12206, 0.290527, 0.114276, 0.112131, 0.104239, 0.103813, 0.119799, 0.107169, 0.09649, 0.108521, 0.121458, 0.130971]"
Cc1noc2ncnc(Oc3ccc4ccccc4c3)c12,"[-0.390793, 0.28284, -0.243838, -0.08643, 0.39871, -0.439575, 0.301885, -0.458236, 0.453456, -0.234384, 0.250127, -0.198408, -0.103521, 0.054573, -0.141935, -0.098874, -0.091451, -0.148769, 0.089263, -0.248935, -0.292863, 0.130742, 0.140427, 0.143141, 0.093631, 0.132949, 0.115957, 0.112277, 0.108515, 0.109938, 0.113761, 0.145819]"
O=C(N/N=C/C=C/c1ccccc1)c1oc(C)cc1,"[-0.50822, 0.468547, -0.268589, -0.154987, 0.042359, -0.136586, -0.12663, 0.098421, -0.144407, -0.096517, -0.105351, -0.093646, -0.13868, 0.040318, -0.165465, 0.315158, -0.411907, -0.276553, -0.186964, 0.279174, 0.091202, 0.119578, 0.106282, 0.108034, 0.104829, 0.105066, 0.103919, 0.109705, 0.138056, 0.147565, 0.135916, 0.153888, 0.146487]"
CS(=O)c1nncn1CC#Cc1ccc(C(F)(F)F)cc1,"[-0.458331, 0.607261, -0.607142, 0.082183, -0.272488, -0.254569, 0.077502, 0.004765, 0.024652, -0.104969, -0.126213, 0.149137, -0.111573, -0.079566, -0.123699, 0.764654, -0.251894, -0.258698, -0.25215, -0.082972, -0.112783, 0.175888, 0.166283, 0.169131, 0.13487, 0.121167, 0.123781, 0.122107, 0.124656, 0.126423, 0.122585]"
O=C(Nc1cc2[nH]c3c(c2cc1)CC(C=O)(C)CC3)C,"[-0.652248, 0.650133, -0.449723, 0.21803, -0.301394, 0.176853, -0.351769, 0.151162, -0.09714, -0.056481, -0.125155, -0.221565, -0.17784, 0.099971, 0.333349, -0.443348, -0.381839, -0.160558, -0.17722, -0.480361, 0.326634, 0.147332, 0.340018, 0.1162, 0.116207, 0.082082, 0.09904, 0.045984, 0.112245, 0.11253, 0.114544, 0.082548, 0.09159, 0.095945, 0.106602, 0.15325, 0.143631, 0.160758]"
COC(=O)C(C)n1c(C(F)(F)F)nc2c1NCCC2,"[-0.126266, -0.240707, 0.548115, -0.496268, 0.048577, -0.380235, -0.084264, 0.00802, 0.743761, -0.254046, -0.239503, -0.24461, -0.410657, 0.070164, 0.176724, -0.416763, 0.032777, -0.146235, -0.157906, 0.108978, 0.111474, 0.11361, 0.100972, 0.126354, 0.131059, 0.129165, 0.272474, 0.070809, 0.057287, 0.083245, 0.087829, 0.096875, 0.079189]"
COc1ccc(-c2nc(SC)n(C(C)=O)n2)cc1,"[-0.134095, -0.210544, 0.270017, -0.21456, -0.082333, -0.019968, 0.302187, -0.461007, 0.227139, -0.015299, -0.339431, -0.038754, 0.618364, -0.497139, -0.46395, -0.348859, -0.07833, -0.244144, 0.098002, 0.110985, 0.097469, 0.132682, 0.112855, 0.159626, 0.145587, 0.14602, 0.152833, 0.166929, 0.171733, 0.112362, 0.123624]"
CNC(C)c1csc(N2c3ccccc3CC2C)n1,"[-0.175174, -0.424693, 0.156942, -0.385879, 0.189938, -0.305527, -0.015228, 0.275529, -0.160293, 0.145545, -0.194952, -0.102248, -0.134303, -0.14966, 0.02997, -0.209462, 0.186286, -0.396378, -0.463721, 0.069949, 0.093899, 0.089537, 0.246262, 0.040057, 0.117585, 0.115264, 0.113906, 0.163415, 0.108752, 0.110751, 0.106618, 0.118168, 0.106507, 0.112554, 0.059784, 0.124671, 0.12959, 0.106037]"
O=C1CC(CCNC(=O)c2ncccc2N2CCCCC2)=NC=N1,"[-0.509396, 0.63238, -0.390683, 0.406595, -0.257638, 0.049274, -0.407679, 0.506996, -0.562532, -0.000857, -0.337807, 0.042769, -0.12285, -0.163929, 0.135418, -0.129608, -0.024844, -0.145527, -0.119804, -0.14462, -0.013869, -0.454118, 0.345945, -0.491083, 0.165467, 0.175057, 0.114673, 0.122653, 0.100096, 0.065199, 0.283186, 0.081746, 0.117172, 0.114971, 0.070217, 0.069606, 0.073089, 0.082438, 0.066735, 0.068435, 0.08362, 0.08012, 0.074734, 0.058447, 0.089804]"
COc1cccc(C(=O)N2CC(N(C)C)Cc3ccccc32)c1F,"[-0.136011, -0.191388, 0.143169, -0.18942, -0.087197, -0.11586, -0.139407, 0.500074, -0.5264, -0.173976, -0.079584, 0.098544, -0.16809, -0.225847, -0.228006, -0.218325, 0.039079, -0.145157, -0.115203, -0.089962, -0.165942, 0.117765, 0.15118, -0.127505, 0.103267, 0.094745, 0.10499, 0.134664, 0.112128, 0.112632, 0.089724, 0.095154, 0.03758, 0.078866, 0.094283, 0.103618, 0.079145, 0.101354, 0.102246, 0.101039, 0.096202, 0.111803, 0.104094, 0.106221, 0.109715]"
CN(C)CC(CS(=O)(=O)c1ccccc1)N(C)C,"[-0.226707, -0.132766, -0.22509, -0.093011, 0.106669, -0.373162, 1.098295, -0.605178, -0.596519, -0.104825, -0.075327, -0.078318, -0.068191, -0.08435, -0.084232, -0.148329, -0.228844, -0.23045, 0.07545, 0.100825, 0.078074, 0.097547, 0.097, 0.075069, 0.079859, 0.060668, 0.04451, 0.133533, 0.157382, 0.12248, 0.114441, 0.111477, 0.113528, 0.115817, 0.104044, 0.080417, 0.104241, 0.102323, 0.075574, 0.106075]"
CN1CCC[C@H]1c1ccc[n+]([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1,"[-0.23056, -0.209616, -0.026919, -0.142677, -0.190798, 0.075698, 0.033116, -0.037617, -0.127315, 0.086248, 0.059013, 0.204556, -0.289934, -0.00236, 0.624196, -0.527932, -0.551208, 0.127077, -0.561322, 0.144013, -0.590654, 0.106771, -0.56668, -0.017562, 0.109317, 0.086713, 0.078471, 0.079033, 0.059417, 0.079889, 0.075778, 0.082041, 0.088569, 0.068405, 0.155582, 0.167654, 0.139117, 0.118187, 0.116207, 0.414266, 0.082924, 0.436801, 0.065026, 0.431633, 0.077937, 0.435621, 0.163882]"
S(c1c(C#N)c(=O)n(-c2ccc(C)cc2)c(N)c1C#N)C,"[0.04447, 0.08313, -0.215149, 0.300154, -0.457865, 0.506883, -0.501801, -0.224929, 0.156599, -0.142416, -0.144196, 0.168804, -0.378608, -0.145178, -0.152585, 0.438174, -0.621837, -0.219669, 0.291574, -0.456411, -0.360426, 0.130477, 0.118692, 0.120622, 0.126521, 0.122076, 0.117089, 0.127639, 0.358201, 0.353165, 0.151203, 0.163496, 0.142103]"
Cn1c(Sc2ccc(C#N)cn2)nnc1C(F)F,"[-0.227919, 0.030978, 0.169218, -0.035571, 0.222269, -0.155673, -0.027979, -0.000727, 0.274472, -0.428443, 0.097533, -0.333046, -0.258795, -0.252948, 0.104282, 0.394358, -0.209653, -0.213499, 0.126187, 0.134714, 0.132357, 0.136767, 0.135855, 0.111803, 0.073462]"
CCS(=O)(=O)c1nsc(NC(=O)c2cccs2)n1,"[-0.302112, -0.245879, 1.059785, -0.558291, -0.558532, 0.208724, -0.397848, 0.185772, 0.342102, -0.396622, 0.560247, -0.471649, -0.153751, -0.094426, -0.111892, -0.161243, 0.118911, -0.434727, 0.115795, 0.116281, 0.129216, 0.136596, 0.1382, 0.337378, 0.139312, 0.137792, 0.160858]"
O=c1c2n[nH]c(=O)n2ccn1-c1ccc(F)c(F)c1,"[-0.487998, 0.439395, 0.122345, -0.247056, -0.253156, 0.582052, -0.573892, -0.10733, -0.065869, -0.065196, -0.096778, 0.17688, -0.144411, -0.186202, 0.177829, -0.131366, 0.195341, -0.129407, -0.283731, 0.343962, 0.13927, 0.13342, 0.142487, 0.154483, 0.164931]"
COc1ccc(OC)c2c(N)cc(C(F)(F)F)nc12,"[-0.133893, -0.184145, 0.183408, -0.220757, -0.192306, 0.202544, -0.236982, -0.131467, -0.162792, 0.346885, -0.632473, -0.309999, 0.066136, 0.741842, -0.23962, -0.2555, -0.255185, -0.374692, 0.138326, 0.112061, 0.096204, 0.097326, 0.122969, 0.131125, 0.090668, 0.094082, 0.107282, 0.336564, 0.322558, 0.139832]"
C=C[C@@H](O)c1cnccc1NC(=O)OC(C)(C)C,"[-0.320314, -0.120768, 0.227781, -0.545766, -0.111381, 0.078512, -0.380785, 0.10263, -0.264251, 0.251633, -0.454323, 0.744658, -0.597234, -0.330123, 0.454814, -0.424496, -0.442277, -0.442408, 0.134717, 0.142736, 0.11127, 0.042385, 0.382208, 0.094554, 0.088363, 0.125847, 0.301564, 0.125979, 0.125907, 0.125882, 0.126306, 0.130406, 0.129855, 0.125361, 0.130056, 0.130705]"
Cn1cnc(CCNC(=O)c2ccccc2-n2cccn2)n1,"[-0.249874, 0.188059, 0.076043, -0.480247, 0.332618, -0.225614, 0.046461, -0.429434, 0.532129, -0.540162, -0.118644, -0.106795, -0.099481, -0.0757, -0.155028, 0.128056, 0.139598, -0.063342, -0.236869, 0.002939, -0.311849, -0.400278, 0.12164, 0.137597, 0.121611, 0.130154, 0.116652, 0.110173, 0.082708, 0.072075, 0.308076, 0.112964, 0.109914, 0.113551, 0.121087, 0.12059, 0.147028, 0.121592]"
CCc1c(-c2nc(-c3ccc(C#N)cn3)no2)cnn1CC(C)C,"[-0.319798, -0.13893, 0.137154, -0.199261, 0.4055, -0.481794, 0.259749, 0.198701, -0.136691, -0.040397, 0.007976, 0.275012, -0.426333, 0.088982, -0.319035, -0.251472, -0.073814, -0.004099, -0.318564, 0.127858, -0.092566, 0.107659, -0.366085, -0.365506, 0.114562, 0.101796, 0.107912, 0.104396, 0.094486, 0.136256, 0.134129, 0.109831, 0.13314, 0.087346, 0.106774, 0.04536, 0.110124, 0.112089, 0.103683, 0.105469, 0.109227, 0.109176]"
o1c2c(C)ncc(CO)c2c(Nc2ncccc2)c1N,"[-0.207726, 0.076785, 0.220397, -0.388352, -0.408422, 0.028299, -0.040293, 0.103404, -0.548212, -0.067682, -0.06881, -0.368622, 0.379475, -0.450363, 0.110308, -0.2041, -0.017623, -0.253816, 0.369453, -0.658644, 0.125568, 0.126204, 0.129451, 0.084485, 0.051349, 0.072211, 0.368426, 0.288831, 0.085259, 0.113049, 0.1094, 0.12276, 0.358695, 0.358856]"
COc1ccc(Cn2c(=O)c(=O)oc3ccccc23)cc1OC,"[-0.129828, -0.2008, 0.145679, -0.191767, -0.155612, 0.070512, -0.05923, -0.092152, 0.351147, -0.473488, 0.495353, -0.455456, -0.218864, 0.176647, -0.186677, -0.090313, -0.094218, -0.158869, 0.064975, -0.2792, 0.151997, -0.184299, -0.134456, 0.094335, 0.093323, 0.09108, 0.130296, 0.111692, 0.115902, 0.098675, 0.144771, 0.113279, 0.114405, 0.112761, 0.120737, 0.097517, 0.099432, 0.110716]"
Brc1c(NCC2(CO)CCC2)nc(N)nc1,"[-0.090719, -0.133681, 0.3871, -0.373016, -0.041964, 0.106333, 0.06415, -0.530293, -0.190908, -0.125695, -0.192831, -0.558751, 0.609115, -0.688865, -0.491152, 0.121792, 0.274678, 0.062837, 0.064107, 0.042872, 0.045953, 0.368237, 0.08064, 0.070451, 0.07011, 0.073679, 0.076162, 0.08647, 0.350707, 0.360005, 0.102476]"
[S@@+]1(O)[C@](c2ccncc2)(C(=S)NC)CCCC1,"[0.658244, -0.467996, -0.025394, 0.055445, -0.180871, 0.114255, -0.356714, 0.118041, -0.178918, 0.262029, -0.530515, -0.198806, -0.184539, -0.179543, -0.144401, -0.107802, -0.254763, 0.457715, 0.136551, 0.103675, 0.100708, 0.140998, 0.320334, 0.134059, 0.11165, 0.116049, 0.125108, 0.120296, 0.118067, 0.084957, 0.115026, 0.098998, 0.145814, 0.172242]"
S(=O)(=O)(N1C(=NCC=C)S[C@@H](C)C1=O)c1ccccc1,"[1.163913, -0.531909, -0.533987, -0.366857, 0.298218, -0.367765, 0.036071, -0.043345, -0.362517, -0.106399, -0.043447, -0.345096, 0.53302, -0.481991, -0.119899, -0.073173, -0.094724, -0.056794, -0.094344, -0.038325, 0.07501, 0.078146, 0.104902, 0.138874, 0.133407, 0.126191, 0.130703, 0.120874, 0.128175, 0.124886, 0.116066, 0.111612, 0.117232, 0.12327]"
CN(C(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1)C1CC1,"[-0.213407, -0.139509, 0.455171, -0.523747, -0.081221, 1.028129, -0.573379, -0.575451, -0.106969, -0.066839, -0.163649, 0.176795, -0.131469, -0.170068, -0.010842, -0.163369, -0.120015, -0.121118, -0.171151, 0.08422, -0.264319, -0.243331, 0.10716, 0.123284, 0.105455, 0.123859, 0.133072, 0.138165, 0.127878, 0.092096, 0.103816, 0.068349, 0.081115, 0.07499, 0.080964, 0.092882, 0.087954, 0.070546, 0.120447, 0.123309, 0.118354, 0.121843]"
CCC(C)OC1N=C(c2ccccc2)c2cc(C)ccc2NC1=O,"[-0.321071, -0.150926, 0.246022, -0.390948, -0.330087, 0.179188, -0.397412, 0.223995, 0.027302, -0.122652, -0.093993, -0.093932, -0.096204, -0.118739, -0.073949, -0.166895, 0.149553, -0.374292, -0.128415, -0.189559, 0.198788, -0.412955, 0.511856, -0.523388, 0.100236, 0.099101, 0.097613, 0.074227, 0.081976, 0.031411, 0.115229, 0.12279, 0.10861, 0.051794, 0.108327, 0.106538, 0.104529, 0.107196, 0.111295, 0.11094, 0.121468, 0.119495, 0.118379, 0.113744, 0.124638, 0.319179]"
NC(c1cccc(F)c1Br)C(F)(F)F,"[-0.665909, -0.00479, 0.044553, -0.154537, -0.051807, -0.212027, 0.263523, -0.147742, -0.057268, -0.049715, 0.707569, -0.253666, -0.247963, -0.249696, 0.303138, 0.279409, 0.110135, 0.119522, 0.117002, 0.150271]"
Brc1csc2snc(-c3cnoc3)c12,"[-0.068863, 0.075256, -0.239591, 0.160692, -0.089251, 0.211391, -0.382678, 0.236404, -0.08168, 0.002772, -0.215301, -0.028395, 0.030534, -0.085761, 0.1774, 0.154353, 0.142718]"
CN(C)CC(=O)n1c(COc2ccccc2)nc2ccccc12,"[-0.230759, -0.111375, -0.227182, -0.180582, 0.546944, -0.468841, -0.204597, 0.317602, -0.023531, -0.235856, 0.264794, -0.214478, -0.077628, -0.143541, -0.072019, -0.2329, -0.432297, 0.151429, -0.148821, -0.106402, -0.093192, -0.181959, 0.098555, 0.076835, 0.105961, 0.103912, 0.076874, 0.100701, 0.105537, 0.124494, 0.094797, 0.114506, 0.100833, 0.126036, 0.103247, 0.098847, 0.10476, 0.117153, 0.127504, 0.106573, 0.107876, 0.110193]"
Cc1ccsc1-c1cc(-c2ccncc2)[nH]c(=O)c1C#N,"[-0.363355, 0.125597, -0.171538, -0.180539, 0.068382, -0.113767, 0.16818, -0.295857, 0.261171, 0.057811, -0.165237, 0.106663, -0.335525, 0.102274, -0.17475, -0.340658, 0.533287, -0.562953, -0.173571, 0.303135, -0.437698, 0.118042, 0.128237, 0.126357, 0.135997, 0.156621, 0.144831, 0.128217, 0.092422, 0.095699, 0.130624, 0.331903]"
S(c1nc(N)nc(N)c1Cc1cc(CC)c(OC)c(CC)c1)C,"[-0.044216, 0.213223, -0.533503, 0.615807, -0.700459, -0.611903, 0.450897, -0.665126, -0.194941, -0.166628, 0.097774, -0.210289, 0.023972, -0.106373, -0.316066, 0.115872, -0.246284, -0.128498, 0.021192, -0.104749, -0.323798, -0.215838, -0.342066, 0.356127, 0.346409, 0.33583, 0.343373, 0.089221, 0.092499, 0.099123, 0.076025, 0.074561, 0.102656, 0.098099, 0.10366, 0.086391, 0.086173, 0.101793, 0.076446, 0.079005, 0.101452, 0.101603, 0.096522, 0.107999, 0.133154, 0.133748, 0.150133]"
O=C1O[C@H]2[C@H](C1=C)[C@H]1O[C@@]13[C@](C)(C2)C[C@H](O)C[C@@H]3C,"[-0.509644, 0.568935, -0.316007, 0.182741, -0.109745, -0.027445, -0.276779, 0.06526, -0.316398, 0.135272, 0.131804, -0.390186, -0.244546, -0.232413, 0.257806, -0.581849, -0.238202, 0.016799, -0.360004, 0.051117, 0.107497, 0.151733, 0.150823, 0.081555, 0.122652, 0.108705, 0.112847, 0.098413, 0.105796, 0.096189, 0.096711, 0.020526, 0.371254, 0.08564, 0.094272, 0.066367, 0.11162, 0.109534, 0.10135]"
O=C1N(C)C(N)=N[C@@]([C@H]2[C@H](c3cc(-c4cnccc4)ccc3)C2)(C)C1,"[-0.542689, 0.557313, -0.190024, -0.206094, 0.520236, -0.700788, -0.597392, 0.325726, -0.094336, -0.080529, 0.105435, -0.196449, 0.064439, 0.019655, 0.046103, -0.344062, 0.083612, -0.144364, -0.089327, -0.157218, -0.085881, -0.15303, -0.263723, -0.409136, -0.354922, 0.10427, 0.12531, 0.110574, 0.331655, 0.338199, 0.092526, 0.093731, 0.112934, 0.090636, 0.083083, 0.12033, 0.115769, 0.108184, 0.105272, 0.105915, 0.118655, 0.112962, 0.118566, 0.11813, 0.12139, 0.129087, 0.130264]"
CCc1noc(C)c1CS(=O)(=O)c1ncc[nH]1,"[-0.314824, -0.11756, 0.179462, -0.285754, -0.084505, 0.272334, -0.405204, -0.141032, -0.286674, 1.058167, -0.576871, -0.580527, 0.111697, -0.384157, -0.039385, -0.040407, -0.223292, 0.103286, 0.106909, 0.106298, 0.102949, 0.090556, 0.14832, 0.149349, 0.144917, 0.154675, 0.152913, 0.127115, 0.133161, 0.338085]"
O=C1c2c(c(OC)cc(OC)c2)[C@]2(O)[C@H](CO)[C@H]1C[C@@H](O)C2,"[-0.489104, 0.429366, -0.033731, -0.140732, 0.245448, -0.194859, -0.131823, -0.328893, 0.28839, -0.216109, -0.130614, -0.280214, 0.315217, -0.595228, -0.096031, 0.105494, -0.565923, -0.105832, -0.204339, 0.269197, -0.596287, -0.317475, 0.118793, 0.108183, 0.108793, 0.149369, 0.113236, 0.103856, 0.104503, 0.122663, 0.365151, 0.090131, 0.044736, 0.051405, 0.384168, 0.089759, 0.102789, 0.0944, 0.025143, 0.386583, 0.106247, 0.104172]"
CC(C)(CNc1snc(Cl)c1C#N)N1CCOCC1,"[-0.422018, 0.27493, -0.405297, -0.066002, -0.280783, 0.179254, 0.165839, -0.408896, 0.284732, -0.054199, -0.222329, 0.302339, -0.458216, -0.260325, -0.07064, 0.042525, -0.296604, 0.040755, -0.072731, 0.128467, 0.104342, 0.122873, 0.119778, 0.12124, 0.127758, 0.090119, 0.086973, 0.297112, 0.062258, 0.076858, 0.075107, 0.050805, 0.075554, 0.048625, 0.056286, 0.083508]"
CC(C)(C)OC(=O)N1CCCn2cc(CCCO)nc21,"[-0.439023, 0.453429, -0.421874, -0.432428, -0.362797, 0.690888, -0.558686, -0.25788, -0.009052, -0.177138, -0.01722, -0.051233, -0.237498, 0.181424, -0.160282, -0.172722, 0.125058, -0.576246, -0.525822, 0.366536, 0.131289, 0.126911, 0.122549, 0.121068, 0.121779, 0.120404, 0.12282, 0.121253, 0.128562, 0.076709, 0.091389, 0.09629, 0.105808, 0.073669, 0.088627, 0.134104, 0.081073, 0.093216, 0.074123, 0.078102, 0.036859, 0.060825, 0.375138]"
Cc1conc1NCc1cc(Br)ccc1O,"[-0.335468, -0.036118, -0.027226, -0.047507, -0.362785, 0.26852, -0.38596, 0.010064, -0.029012, -0.164441, 0.087331, -0.149683, -0.109895, -0.232592, 0.279075, -0.486251, 0.12098, 0.124871, 0.117228, 0.136438, 0.281499, 0.071352, 0.075085, 0.129215, 0.126288, 0.135086, 0.403905]"
CCN(CC)CC#CCC(OC)(c1ccccc1)c1ccccc1,"[-0.359339, 0.01207, -0.227101, 0.022814, -0.353643, 0.029212, -0.129915, -0.083666, -0.171465, 0.217702, -0.266398, -0.129424, 0.011883, -0.121122, -0.095679, -0.107469, -0.092712, -0.140344, 0.029399, -0.139017, -0.098595, -0.110282, -0.096136, -0.118332, 0.110589, 0.102643, 0.101182, 0.05484, 0.058785, 0.038312, 0.066831, 0.100321, 0.107362, 0.107294, 0.059262, 0.09009, 0.106771, 0.118676, 0.082536, 0.080254, 0.102467, 0.111028, 0.105466, 0.102797, 0.102803, 0.102752, 0.101091, 0.09948, 0.100654, 0.099204, 0.104068]"
CC1CCC2C(C)(CO)C(O)CCC2(C)C12CCC1(CCOC1)O2,"[-0.357546, -0.001291, -0.155694, -0.153348, -0.0591, 0.061303, -0.37569, 0.058851, -0.510351, 0.210724, -0.604179, -0.192694, -0.172611, 0.090586, -0.383732, 0.221906, -0.213432, -0.210516, 0.29303, -0.246636, 0.078924, -0.308172, -0.018954, -0.342556, 0.102816, 0.100953, 0.102229, 0.055022, 0.076895, 0.062539, 0.073186, 0.070276, 0.05116, 0.113341, 0.109214, 0.10501, 0.051909, 0.05601, 0.379036, 0.028758, 0.346536, 0.069879, 0.088365, 0.079058, 0.074109, 0.10366, 0.108514, 0.112626, 0.094608, 0.089695, 0.095464, 0.079383, 0.099953, 0.090456, 0.057959, 0.035999, 0.076638, 0.049923]"
CC(C)n1c2ccccc2c2nn3nnnc3nc12,"[-0.392367, 0.225699, -0.396572, -0.118005, 0.154392, -0.185359, -0.052056, -0.123649, -0.071583, -0.062727, 0.090843, -0.178441, 0.154969, -0.175027, -0.042009, -0.355655, 0.371739, -0.400289, 0.277558, 0.116169, 0.122571, 0.128952, 0.066679, 0.130837, 0.116465, 0.122932, 0.121939, 0.115196, 0.114552, 0.122249]"
c1coc(CN[C@H]2[C@@H](c3ccco3)[C@H]3CC[C@@H]2C3)c1,"[-0.212811, 0.017404, -0.161631, 0.205615, -0.057453, -0.448033, 0.11101, -0.134379, 0.21767, -0.256557, -0.203985, 0.003742, -0.177631, 0.011253, -0.162131, -0.149311, -0.029073, -0.210101, -0.254003, 0.140516, 0.111092, 0.096341, 0.059873, 0.230793, 0.045143, 0.081303, 0.141701, 0.138151, 0.114534, 0.059378, 0.075689, 0.063265, 0.076322, 0.069894, 0.065002, 0.08722, 0.086874, 0.147314]"
Clc1c([C@H](O)C(C(=O)OCC)=C)c(Cl)ccc1,"[-0.10267, 0.133979, -0.098089, 0.202963, -0.528967, -0.090382, 0.5667, -0.525861, -0.285142, 0.133119, -0.369836, -0.25985, 0.117185, -0.093245, -0.161169, -0.04853, -0.164175, 0.07564, 0.361684, 0.063473, 0.064806, 0.121002, 0.104848, 0.11724, 0.146057, 0.148052, 0.128181, 0.11541, 0.127578]"
Cc1ccccc1C(=O)NC1=Nc2ccccc2SC1,"[-0.381033, 0.154138, -0.157967, -0.080159, -0.106681, -0.110753, -0.121357, 0.557956, -0.507032, -0.439044, 0.455547, -0.479683, 0.18868, -0.157036, -0.107006, -0.098664, -0.13662, -0.020303, -0.059933, -0.24863, 0.122829, 0.122227, 0.125611, 0.112204, 0.10499, 0.109659, 0.112636, 0.314468, 0.116188, 0.103007, 0.107806, 0.114929, 0.153194, 0.135835]"
CC(C)(C)C1CSC(c2ccc(C#CCC(=O)O)cc2)SC1,"[-0.38651, 0.235661, -0.385032, -0.385977, -0.012774, -0.171934, -0.112391, -0.033659, 0.078041, -0.137767, -0.115905, 0.135816, -0.159226, -0.059816, -0.2518, 0.699282, -0.526621, -0.563147, -0.117829, -0.134139, -0.135234, -0.175169, 0.109919, 0.108202, 0.108529, 0.105593, 0.108521, 0.110385, 0.104024, 0.112851, 0.107397, 0.058385, 0.110612, 0.09857, 0.097983, 0.112719, 0.113356, 0.150953, 0.146081, 0.421524, 0.116091, 0.105638, 0.09015, 0.118645]"
COc1ccc(C2(O)CN(c3ccccc3)C3=[N+]2CCOC3)cc1,"[-0.137493, -0.202936, 0.278338, -0.22984, -0.089115, -0.093276, 0.392707, -0.548363, -0.118936, -0.09972, 0.155793, -0.170601, -0.066033, -0.087326, -0.062491, -0.176028, 0.315214, -0.167176, -0.057492, 0.029875, -0.237605, -0.053032, -0.095748, -0.200567, 0.117809, 0.101633, 0.102505, 0.129297, 0.11486, 0.393701, 0.141218, 0.120566, 0.132847, 0.119416, 0.118282, 0.11601, 0.125236, 0.097227, 0.105756, 0.076572, 0.108391, 0.11075, 0.139491, 0.111651, 0.138633]"
C=c1[nH]s[nH]c(=CC(=O)Nc2ccc(C(=O)OC)cc2)n1N,"[-0.581894, 0.345466, -0.442283, 0.173269, -0.446836, 0.344707, -0.50276, 0.609441, -0.539464, -0.418869, 0.273942, -0.202858, -0.068475, -0.109112, 0.566584, -0.548103, -0.255255, -0.120109, -0.068726, -0.212989, -0.060047, -0.524937, 0.172944, 0.159128, 0.317235, 0.318425, 0.159031, 0.290335, 0.132922, 0.113812, 0.101537, 0.106793, 0.101408, 0.115654, 0.125574, 0.294318, 0.280196]"
Nn1c(-c2cccs2)nc2sc3c(c2c1=O)CCCC3,"[-0.49742, -0.00097, 0.321687, -0.078557, -0.122529, -0.117216, -0.175685, 0.098785, -0.447648, 0.180782, 0.010345, -0.015517, 0.042463, -0.209756, 0.461399, -0.545663, -0.14751, -0.123844, -0.114859, -0.149658, 0.288474, 0.29214, 0.123392, 0.125204, 0.154841, 0.090844, 0.085988, 0.072577, 0.07174, 0.073533, 0.073528, 0.087277, 0.091835]"
S(c1nc(C(C#N)c2ccccc2)c(C)c(=O)[nH]1)C(C)C,"[-0.134314, 0.37026, -0.469594, 0.214056, -0.093365, 0.310422, -0.445867, 0.07986, -0.141739, -0.086369, -0.09959, -0.083511, -0.147021, -0.098415, -0.338582, 0.532457, -0.55314, -0.394425, 0.152561, -0.363654, -0.371324, 0.140837, 0.109574, 0.107404, 0.105159, 0.109144, 0.112316, 0.114002, 0.12427, 0.126452, 0.338482, 0.074133, 0.124966, 0.114505, 0.117846, 0.109162, 0.11366, 0.119383]"
C[C@H](O)[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12,"[-0.415717, 0.294498, -0.572383, -0.174478, 0.508479, -0.461231, -0.232568, -0.055025, 0.653681, -0.531578, -0.551171, 0.08197, -0.385706, -0.398053, 1.01266, -0.553304, -0.554232, -0.077477, 0.118133, 0.120845, 0.120432, 0.042037, 0.391011, 0.133386, 0.112226, 0.437785, 0.129835, 0.136349, 0.135973, 0.137211, 0.138338, 0.132632, 0.125442]"
O=C(C1(CO)OC1)C1C2(C)C(=CCCC2C)CC1,"[-0.43574, 0.399417, 0.086493, 0.053293, -0.53233, -0.278598, -0.083969, -0.146332, 0.113402, -0.378603, 0.037289, -0.186392, -0.111635, -0.150951, 0.028029, -0.364035, -0.16221, -0.127738, 0.064152, 0.091472, 0.369509, 0.115566, 0.119411, 0.077299, 0.117348, 0.103358, 0.114417, 0.095229, 0.072381, 0.070801, 0.071965, 0.072552, 0.04638, 0.09315, 0.11077, 0.106175, 0.084195, 0.082569, 0.077728, 0.084184]"
O(c1c(OC)cc2c(C#Cc3ccccc3)ncnc2c1)C,"[-0.164838, 0.18461, 0.169249, -0.190675, -0.133708, -0.23026, -0.048002, 0.294245, -0.153442, -0.063772, 0.119485, -0.123744, -0.094972, -0.091413, -0.092787, -0.126137, -0.418944, 0.246058, -0.412596, 0.248787, -0.311956, -0.136649, 0.098982, 0.097178, 0.092745, 0.132865, 0.115667, 0.111551, 0.107245, 0.110542, 0.116012, 0.081005, 0.13936, 0.114309, 0.106934, 0.107065]"
Cc1cn(C2C=CC(COP(=O)(O)C(F)F)O2)c(=O)[nH]c1=O,"[-0.346253, -0.077131, 0.030261, -0.190459, 0.293777, -0.191081, -0.153412, 0.174222, 0.049071, -0.431763, 1.206065, -0.76657, -0.653379, 0.166787, -0.164017, -0.182548, -0.350704, 0.649582, -0.621059, -0.482469, 0.543986, -0.573807, 0.130313, 0.120715, 0.121992, 0.118745, 0.077133, 0.157819, 0.144168, 0.066986, 0.096537, 0.091205, 0.468913, 0.11304, 0.363334]"
CCOc1c(Br)cc(N(C)C)c(OCC)c1N,"[-0.364402, 0.119066, -0.265241, 0.069407, 0.026205, -0.117434, -0.27967, 0.09878, -0.09023, -0.224989, -0.222221, 0.034603, -0.248932, 0.114447, -0.365858, 0.124461, -0.625499, 0.112809, 0.115195, 0.11587, 0.047684, 0.044931, 0.121314, 0.105929, 0.08245, 0.09585, 0.088517, 0.104912, 0.105834, 0.047473, 0.049405, 0.112413, 0.112881, 0.115363, 0.315848, 0.32283]"
O=C(NN=CNNC(=O)c1ccncc1)c1ccncc1,"[-0.508928, 0.507798, -0.285263, -0.213423, 0.143613, -0.242959, -0.328583, 0.510354, -0.52377, 0.00849, -0.155044, 0.103046, -0.338783, 0.103908, -0.172173, 0.008106, -0.170906, 0.101189, -0.344409, 0.098337, -0.171233, 0.294565, 0.103419, 0.276865, 0.305018, 0.134052, 0.090629, 0.092682, 0.124729, 0.132848, 0.091332, 0.092253, 0.13224]"
Cc1cn([C@H]2C[C@H](S(=O)(=O)CC(=O)O)[C@@H](CO)O2)c(=O)[nH]c1=O,"[-0.342778, -0.084391, 0.016263, -0.195274, 0.311362, -0.250301, -0.206011, 1.123002, -0.570714, -0.576988, -0.475582, 0.723488, -0.507094, -0.540776, 0.162454, 0.047977, -0.532861, -0.305085, 0.633383, -0.594241, -0.485174, 0.538708, -0.551661, 0.122108, 0.122561, 0.121806, 0.111544, 0.065079, 0.129592, 0.12296, 0.123942, 0.184145, 0.189874, 0.425544, 0.066672, 0.065712, 0.078756, 0.376108, 0.355891]"
CS(=O)(=O)N1[C@H]2CC[C@@H]1CN(c1ncccn1)C2,"[-0.523912, 1.227831, -0.598337, -0.596761, -0.40011, 0.120046, -0.185106, -0.183595, 0.115755, -0.074288, -0.156804, 0.46508, -0.451229, 0.158656, -0.265329, 0.162479, -0.452038, -0.078126, 0.184044, 0.17895, 0.182483, 0.082574, 0.088427, 0.089383, 0.088273, 0.088719, 0.081609, 0.093223, 0.077877, 0.092365, 0.127126, 0.088214, 0.078623, 0.093899]"
O=S(=O)(NC1COc2ccccc21)N1CCCCC1,"[-0.586521, 1.231754, -0.582357, -0.578527, 0.13692, 0.005534, -0.255776, 0.229454, -0.221937, -0.075808, -0.144134, -0.10388, -0.089436, -0.325685, -0.003486, -0.144187, -0.122713, -0.140488, -0.007684, 0.333114, 0.084914, 0.078725, 0.087406, 0.130184, 0.106842, 0.104007, 0.113817, 0.061587, 0.07585, 0.082702, 0.077201, 0.072296, 0.068684, 0.077423, 0.081731, 0.085485, 0.056989]"
CCc1c(O)n(-c2ccccc2)c(-c2ccncc2)cc1=O,"[-0.330473, -0.078407, -0.241581, 0.369385, -0.476056, -0.153688, 0.175449, -0.16335, -0.075807, -0.096948, -0.084692, -0.153036, 0.175465, 0.079637, -0.176546, 0.104006, -0.346578, 0.098177, -0.175816, -0.35135, 0.425019, -0.572055, 0.113698, 0.090434, 0.106087, 0.062428, 0.097635, 0.409129, 0.128109, 0.110474, 0.108813, 0.110595, 0.127934, 0.128524, 0.087467, 0.091069, 0.12621, 0.15064]"
NC1=NC(Cc2cccs2)(c2cccs2)C(=O)N1,"[-0.686289, 0.589019, -0.603485, 0.146297, -0.199152, 0.031954, -0.176411, -0.123966, -0.202807, 0.057382, -0.026131, -0.155397, -0.118877, -0.201576, 0.076419, 0.522169, -0.497993, -0.491002, 0.349568, 0.344533, 0.120604, 0.107971, 0.123486, 0.123233, 0.147838, 0.127767, 0.122281, 0.149312, 0.343252]"
COC(=O)C1Cc2c([nH]c3ccccc23)C2c3ccccc3C(=O)N12,"[-0.124293, -0.241359, 0.573826, -0.538463, 0.007097, -0.185586, -0.076642, 0.084097, -0.331918, 0.171252, -0.204058, -0.106486, -0.133926, -0.133427, -0.0325, 0.046409, 0.048443, -0.139728, -0.070107, -0.100864, -0.071721, -0.087608, 0.474008, -0.500974, -0.232533, 0.109222, 0.109956, 0.102633, 0.098282, 0.105335, 0.099769, 0.310336, 0.122233, 0.09978, 0.10043, 0.109449, 0.088604, 0.112066, 0.109398, 0.11237, 0.1172]"
S(=O)(=O)(N1C(=O)CC[C@H]1C(=O)C=[N+]=[N-])c1ccc(C)cc1,"[1.142494, -0.563727, -0.547253, -0.365851, 0.573068, -0.534137, -0.260963, -0.147471, 0.053706, 0.40303, -0.488401, -0.322088, 0.360639, -0.134589, -0.136455, -0.067724, -0.159865, 0.195668, -0.385356, -0.157465, -0.040715, 0.132697, 0.130225, 0.10467, 0.093142, 0.078082, 0.168063, 0.122188, 0.121072, 0.127511, 0.123662, 0.129814, 0.125177, 0.127152]"
Cc1cn(Cc2ccccc2)nc1OC(C)(C)C(=O)O,"[-0.323302, -0.053134, -0.148614, 0.122805, -0.087063, 0.078207, -0.141143, -0.091154, -0.10651, -0.093626, -0.155361, -0.416901, 0.295731, -0.27781, 0.278114, -0.419213, -0.420843, 0.611766, -0.527295, -0.552396, 0.112175, 0.110372, 0.121146, 0.13436, 0.104723, 0.096956, 0.106728, 0.104979, 0.102196, 0.103767, 0.106293, 0.135398, 0.134544, 0.127802, 0.129109, 0.133458, 0.134474, 0.429265]"
O=c1oc2c(/C=C\C(=C)C)c(OC)cc(OC)c2cc1,"[-0.542968, 0.607324, -0.245364, 0.237724, -0.150198, -0.081634, -0.152419, 0.212563, -0.405519, -0.364688, 0.272057, -0.185119, -0.128106, -0.403427, 0.274109, -0.191233, -0.131287, -0.175343, 0.008881, -0.308659, 0.098595, 0.098025, 0.136978, 0.135812, 0.114912, 0.113564, 0.116325, 0.101183, 0.111799, 0.102593, 0.128915, 0.103033, 0.103127, 0.113758, 0.124302, 0.150386]"
Cc1cccc(N2C(=O)C(C)(C)CS2(=O)=O)c1C,"[-0.369459, 0.109381, -0.15741, -0.088161, -0.178336, 0.13802, -0.358871, 0.482418, -0.489566, 0.146747, -0.378572, -0.376515, -0.36921, 1.188841, -0.560163, -0.559607, 0.043291, -0.362725, 0.118537, 0.1207, 0.120081, 0.108979, 0.106649, 0.127002, 0.124559, 0.125369, 0.119241, 0.121527, 0.125454, 0.123447, 0.167715, 0.165821, 0.117497, 0.120058, 0.127264]"
C#CCN1C(=N)[C@H](c2ccccc2Cl)N=C1C(C)C,"[-0.371656, 0.003371, 0.020914, -0.205814, 0.383482, -0.728223, 0.033709, 0.00822, -0.126961, -0.102754, -0.078171, -0.1619, 0.100764, -0.093607, -0.510762, 0.330802, 0.046109, -0.35546, -0.342114, 0.258209, 0.118519, 0.106759, 0.326102, 0.115936, 0.122008, 0.114722, 0.118633, 0.131978, 0.070157, 0.111311, 0.121789, 0.105338, 0.105835, 0.114144, 0.108609]"
O=c1[nH]c(NCCCO)c(I)c(=O)[nH]1,"[-0.606052, 0.706987, -0.464678, 0.410602, -0.415696, 0.03311, -0.192432, 0.127521, -0.556449, -0.327063, -0.013693, 0.579057, -0.546895, -0.49253, 0.353362, 0.293363, 0.070848, 0.063187, 0.092656, 0.073934, 0.037546, 0.042978, 0.369955, 0.360384]"
COc1ccc(Br)c(-c2nccn2C)c1F,"[-0.133437, -0.190461, 0.13825, -0.159574, -0.138541, 0.076212, -0.101664, -0.131087, 0.231811, -0.439243, -0.039907, -0.136477, 0.018609, -0.216091, 0.164075, -0.11785, 0.096332, 0.105067, 0.103738, 0.139856, 0.128185, 0.117379, 0.133025, 0.120395, 0.12082, 0.110579]"
CN1C(=O)C(C)(C(=O)NC2CCCCCC2)Oc2cccnc21,"[-0.210177, -0.09775, 0.432866, -0.493978, 0.111729, -0.413299, 0.500436, -0.544809, -0.445936, 0.172339, -0.173483, -0.116269, -0.126642, -0.12173, -0.112769, -0.182809, -0.237252, 0.138694, -0.142201, -0.155059, 0.073027, -0.375786, 0.205274, 0.115846, 0.116575, 0.126532, 0.132632, 0.14817, 0.144549, 0.289015, 0.058145, 0.082527, 0.078772, 0.066396, 0.063226, 0.060854, 0.060686, 0.062104, 0.059553, 0.064341, 0.074225, 0.077026, 0.076314, 0.147311, 0.123338, 0.087451]"
s1c(N)c(C(=O)OCC)c2c1CN(C(=O)OC(C)(C)C)CC2,"[-0.02143, 0.269272, -0.609444, -0.313901, 0.583404, -0.571697, -0.270384, 0.119371, -0.367556, 0.056576, -0.086325, -0.018043, -0.2169, 0.664946, -0.593717, -0.36436, 0.455408, -0.425389, -0.439368, -0.438996, -0.017914, -0.177688, 0.355068, 0.340332, 0.062984, 0.061713, 0.114821, 0.115847, 0.116542, 0.093356, 0.071676, 0.121424, 0.120246, 0.12202, 0.125994, 0.122522, 0.126674, 0.120774, 0.123276, 0.126582, 0.090092, 0.06422, 0.095963, 0.092011]"
O=C(N1N=C(C)CC1(O)c1ccccc1)c1oc(C)cc1,"[-0.525209, 0.435602, -0.127672, -0.292988, 0.307098, -0.40768, -0.309155, 0.400651, -0.583134, -0.014314, -0.125682, -0.094909, -0.105094, -0.093573, -0.129302, 0.049039, -0.173057, 0.323956, -0.411764, -0.280885, -0.157006, 0.137702, 0.133633, 0.137503, 0.128426, 0.145271, 0.391073, 0.109354, 0.104654, 0.103262, 0.102842, 0.105836, 0.137442, 0.137161, 0.146646, 0.154518, 0.139755]"
NC(=O)c1nsc(C(=O)N2CCN(Cc3ccccc3)CC2)c1N,"[-0.674996, 0.582841, -0.564121, 0.020797, -0.357194, 0.228063, -0.267551, 0.506446, -0.556875, -0.165631, -0.044673, -0.051235, -0.205642, -0.07575, 0.084597, -0.158104, -0.0951, -0.111131, -0.097337, -0.138189, -0.051802, -0.050555, 0.236765, -0.624231, 0.363364, 0.341464, 0.072193, 0.098094, 0.086369, 0.066662, 0.054256, 0.083852, 0.102866, 0.102035, 0.102426, 0.103471, 0.101054, 0.078216, 0.057828, 0.07963, 0.077031, 0.327787, 0.332008]"
C=CC[C@@]1(S(=O)(=O)c2ccccc2)C=CC2(CC1)OCCO2,"[-0.344166, 0.01346, -0.185333, 0.016996, 1.006584, -0.578514, -0.587399, -0.095933, -0.078072, -0.089716, -0.066202, -0.090668, -0.077674, -0.10601, -0.207245, 0.458846, -0.237357, -0.160239, -0.348434, 0.038932, 0.04104, -0.339992, 0.131267, 0.134291, 0.083886, 0.087955, 0.10441, 0.120548, 0.115189, 0.111397, 0.116174, 0.119779, 0.114289, 0.131146, 0.108875, 0.092478, 0.086326, 0.093789, 0.058934, 0.074043, 0.07106, 0.061259]"
O(c1c(O)c(C(=N)Cc2ccc(O)cc2)c(O)cc1O)C,"[-0.224118, -0.049597, 0.21429, -0.458961, -0.266069, 0.420466, -0.678091, -0.276474, 0.076327, -0.128716, -0.264607, 0.322325, -0.531128, -0.232374, -0.12436, 0.329902, -0.502022, -0.449324, 0.276651, -0.487451, -0.136859, 0.403604, 0.300176, 0.111235, 0.123733, 0.115508, 0.135396, 0.422828, 0.134182, 0.109712, 0.426226, 0.160825, 0.42887, 0.108435, 0.094829, 0.094631]"
CC(C)(C)c1cnc(SC(C(N)=O)c2ccccc2)o1,"[-0.382023, 0.208307, -0.377136, -0.376307, 0.17283, -0.115389, -0.394383, 0.296255, -0.103194, -0.152276, 0.622925, -0.681725, -0.56416, 0.070616, -0.135008, -0.079428, -0.087531, -0.086563, -0.13882, -0.190574, 0.110063, 0.118517, 0.114767, 0.113921, 0.101883, 0.111425, 0.111686, 0.116766, 0.108809, 0.142641, 0.124164, 0.335185, 0.355859, 0.108707, 0.104237, 0.100244, 0.102003, 0.112707]"
COc1c2ccc(C(=O)N3CC(C)OC(C)C3)cc2nn1C,"[-0.131676, -0.219777, 0.204114, -0.145656, -0.091858, -0.137241, -0.017238, 0.485598, -0.540273, -0.183016, -0.096494, 0.226973, -0.411158, -0.333235, 0.241582, -0.396913, -0.106482, -0.1777, 0.168906, -0.412661, 0.154805, -0.239343, 0.101024, 0.098847, 0.114603, 0.108456, 0.111041, 0.080556, 0.099962, 0.045003, 0.110706, 0.123051, 0.119513, 0.020767, 0.116546, 0.112144, 0.118109, 0.087516, 0.074413, 0.131936, 0.127227, 0.13339, 0.123935]"
CNC(C)c1sc(-c2cc(C)sc2C)nc1C,"[-0.172519, -0.421794, 0.192699, -0.382693, -0.14197, 0.002124, 0.165496, -0.049632, -0.218144, 0.095183, -0.352768, -0.02576, 0.068132, -0.359899, -0.402864, 0.221165, -0.376897, 0.097172, 0.095662, 0.059038, 0.23825, 0.054058, 0.119821, 0.120609, 0.11191, 0.127304, 0.132991, 0.122711, 0.121931, 0.124457, 0.124383, 0.135261, 0.121631, 0.120076, 0.132875]"
CN1CCN(c2c[s+](O)c3ccccc23)CC1,"[-0.233884, -0.177835, -0.050485, -0.055507, -0.003123, 0.240663, -0.498714, 0.630319, -0.548269, -0.045027, -0.076507, -0.060133, -0.05453, -0.096197, 0.002645, -0.068535, -0.060702, 0.11087, 0.076722, 0.107358, 0.088408, 0.0677, 0.108464, 0.099129, 0.183561, 0.431271, 0.135064, 0.129604, 0.122326, 0.120258, 0.089232, 0.103705, 0.107909, 0.074241]"
CC(C)N1C(=O)C2C(c3ccccc3O)NC(C)(C(=O)O)C2C1=O,"[-0.394498, 0.246737, -0.397201, -0.261972, 0.514724, -0.515341, -0.176158, 0.154885, -0.064743, -0.125564, -0.135507, -0.075227, -0.245873, 0.278532, -0.461544, -0.468606, 0.179288, -0.401983, 0.626895, -0.561252, -0.549634, -0.197684, 0.52281, -0.487698, 0.115096, 0.120264, 0.119757, 0.057529, 0.123391, 0.119591, 0.11286, 0.121943, 0.063103, 0.108291, 0.104621, 0.106511, 0.124141, 0.401304, 0.262551, 0.133361, 0.134225, 0.126843, 0.415538, 0.125696]"
COc1cc(C)c(Cl)c(C)c1C(O)C(N)C(C)C,"[-0.129984, -0.195976, 0.222568, -0.303567, 0.130985, -0.369533, -0.006932, -0.123421, 0.095991, -0.380654, -0.153033, 0.184467, -0.548592, 0.12144, -0.701512, 0.079458, -0.359612, -0.356375, 0.110274, 0.096784, 0.097293, 0.120917, 0.125261, 0.12023, 0.119761, 0.116609, 0.11696, 0.123236, 0.043318, 0.373765, 0.030674, 0.284811, 0.283034, 0.04131, 0.098846, 0.104265, 0.102688, 0.097276, 0.090314, 0.096652]"
Cc1nc(N)nc(C(c2ccccc2)c2ccccc2)c1C(N)=O,"[-0.413469, 0.37285, -0.526449, 0.597612, -0.672526, -0.484939, 0.284163, -0.120475, 0.091711, -0.153632, -0.100943, -0.110503, -0.095315, -0.134818, 0.095097, -0.145066, -0.091791, -0.111338, -0.090187, -0.1424, -0.310273, 0.642272, -0.701993, -0.57286, 0.14073, 0.134967, 0.137374, 0.352657, 0.349477, 0.070301, 0.101615, 0.101858, 0.102145, 0.102742, 0.097571, 0.106382, 0.102732, 0.1025, 0.100806, 0.105588, 0.348444, 0.337383]"
CC(=O)NC(CC#CCNC(=O)OC(C)(C)C)C(=O)O,"[-0.480628, 0.640911, -0.60004, -0.447962, 0.036138, -0.120085, -0.100586, -0.148367, 0.095943, -0.486133, 0.730323, -0.593573, -0.381565, 0.455973, -0.423291, -0.437303, -0.434778, 0.634679, -0.544097, -0.530333, 0.143432, 0.152847, 0.155853, 0.313325, 0.091577, 0.119145, 0.118906, 0.092322, 0.105271, 0.308141, 0.121381, 0.121217, 0.120786, 0.126952, 0.127503, 0.122064, 0.120376, 0.127044, 0.122311, 0.424322]"
O=C1c2c(cccc2)C2=C(C(OCC(C)C)C(C)(C)O2)C1=O,"[-0.401352, 0.341734, -0.051701, -0.006371, -0.101274, -0.068284, -0.082592, -0.076952, 0.252838, -0.26945, 0.109513, -0.279395, 0.015693, 0.08759, -0.36606, -0.361768, 0.33882, -0.414123, -0.432039, -0.236897, 0.337509, -0.437981, 0.120096, 0.115788, 0.115188, 0.120366, 0.06049, 0.068242, 0.05918, 0.04505, 0.105722, 0.105296, 0.104768, 0.102728, 0.099148, 0.101864, 0.125552, 0.128691, 0.128756, 0.130312, 0.129328, 0.135973]"
CC(=O)O[C@@H]1CC[C@H]2N[C@@H]1C[C@@H]2S(=O)(=O)c1ccccc1,"[-0.498174, 0.689526, -0.564291, -0.32508, 0.14304, -0.180009, -0.188551, 0.151068, -0.481049, 0.103475, -0.189481, -0.174648, 1.053205, -0.59276, -0.582797, -0.103717, -0.083607, -0.091319, -0.071618, -0.08928, -0.087737, 0.160781, 0.159688, 0.149702, 0.053967, 0.084588, 0.092406, 0.086228, 0.08842, 0.065798, 0.25885, 0.065989, 0.107656, 0.097096, 0.107896, 0.122654, 0.114995, 0.110913, 0.114553, 0.121621]"
OC(c1ccncc1)c1cnn(-c2ccccc2)c1,"[-0.555573, 0.207276, 0.076248, -0.189521, 0.095463, -0.360717, 0.095189, -0.188346, -0.092222, -0.044692, -0.296984, 0.147194, 0.147347, -0.168159, -0.073124, -0.11243, -0.077195, -0.182144, -0.114998, 0.373656, 0.073393, 0.116787, 0.087662, 0.086778, 0.118369, 0.125928, 0.119143, 0.110377, 0.106636, 0.110114, 0.118692, 0.139852]"
Cc1ncc2cc(N)nc(Br)c2c1O,"[-0.378326, 0.171882, -0.350095, 0.023199, 0.097163, -0.334069, 0.458518, -0.67758, -0.425915, 0.262375, -0.115471, -0.143959, 0.207071, -0.472033, 0.120271, 0.12427, 0.124009, 0.087425, 0.144987, 0.353003, 0.344885, 0.378391]"
CC1(C(=O)NCc2ccccc2)NC(=O)c2ccccc2S1,"[-0.415779, 0.194929, 0.487054, -0.522069, -0.391368, -0.003956, 0.067945, -0.14577, -0.093974, -0.099842, -0.088846, -0.145111, -0.448851, 0.548143, -0.571076, -0.09337, -0.076115, -0.106698, -0.06779, -0.138091, 0.065983, -0.136943, 0.127397, 0.138732, 0.14133, 0.286376, 0.082501, 0.087264, 0.109628, 0.106234, 0.105963, 0.10449, 0.11055, 0.316096, 0.119918, 0.11244, 0.113174, 0.119501]"
CN1CC=C(c2c[nH]c3ccc(C4COCCO4)cc23)CC1,"[-0.223068, -0.19857, -0.012771, -0.20162, 0.075604, -0.08657, -0.056503, -0.294199, 0.163928, -0.198276, -0.153902, 0.0205, 0.120737, -0.014126, -0.291741, 0.018174, 0.012062, -0.298366, -0.166022, -0.027345, -0.188835, -0.027416, 0.097766, 0.093889, 0.075576, 0.060001, 0.075568, 0.104119, 0.117853, 0.323286, 0.11907, 0.104364, 0.044743, 0.08383, 0.06276, 0.078671, 0.05551, 0.055973, 0.080223, 0.098092, 0.080518, 0.08816, 0.063194, 0.065159]"
CSc1nnc(CSc2nnc3n(N)cnn23)s1,"[-0.34676, 0.025556, 0.090579, -0.227748, -0.213223, 0.17137, -0.192963, -0.033981, 0.157242, -0.274329, -0.34508, 0.255569, 0.06034, -0.529006, 0.089239, -0.274102, 0.041382, 0.034742, 0.147696, 0.163617, 0.146887, 0.140215, 0.14957, 0.301515, 0.308911, 0.152764]"
Brc1ccc(C2CC2CNC2CC2)o1,"[-0.085547, 0.18733, -0.238911, -0.247146, 0.223131, -0.114157, -0.259426, -0.034004, 0.004306, -0.446393, 0.131196, -0.280632, -0.259508, -0.189473, 0.158003, 0.154651, 0.101559, 0.12023, 0.119494, 0.08598, 0.071327, 0.040008, 0.244179, 0.063907, 0.113291, 0.109142, 0.110898, 0.116566]"
CCOC(=O)C(=O)C(=C(O)OC)c1ccc(Cl)cc1,"[-0.36565, 0.12855, -0.273081, 0.508866, -0.52792, 0.330876, -0.446119, -0.323924, 0.492996, -0.477904, -0.205282, -0.128801, 0.106838, -0.114135, -0.164264, 0.154312, -0.155262, -0.166845, -0.110571, 0.120608, 0.115472, 0.114512, 0.069758, 0.064188, 0.425231, 0.118041, 0.124682, 0.097104, 0.111964, 0.12858, 0.130432, 0.116748]"
O=C(c1ccc(OC)cc1)/C(n1nc(C)cc1C)=C\N(C)C,"[-0.504635, 0.371307, -0.048992, -0.091134, -0.219888, 0.261321, -0.219332, -0.132127, -0.241276, -0.070823, -0.142223, 0.083542, -0.421541, 0.256454, -0.379797, -0.392644, 0.195863, -0.384979, 0.020892, 0.093945, -0.233265, -0.248597, 0.107854, 0.126857, 0.107663, 0.095054, 0.096136, 0.120316, 0.107534, 0.120428, 0.120295, 0.124995, 0.149518, 0.117803, 0.134132, 0.120415, 0.106464, 0.102342, 0.123811, 0.116993, 0.11091, 0.124172, 0.114238]"
O=C(C#Cc1ccccc1)Nc1ccc(C(=O)O)s1,"[-0.491014, 0.612785, -0.258627, 0.006426, 0.105996, -0.125325, -0.088773, -0.081495, -0.091104, -0.118222, -0.396579, 0.18564, -0.238732, -0.103732, -0.201626, 0.654398, -0.528131, -0.547638, 0.101272, 0.120815, 0.111643, 0.107759, 0.112827, 0.116655, 0.339699, 0.147077, 0.134556, 0.413451]"
[O-][N+](=O)c1ccc(NC(=O)CC(=NNC(=O)[C@@H]2C3(C2)CCC3)C)cc1,"[-0.405797, 0.584061, -0.409107, 0.024627, -0.091236, -0.188812, 0.280675, -0.417285, 0.599774, -0.5169, -0.351227, 0.291909, -0.238909, -0.27688, 0.561392, -0.547671, -0.217757, 0.161701, -0.276878, -0.186042, -0.127921, -0.183116, -0.412278, -0.184098, -0.087746, 0.132517, 0.11717, 0.26231, 0.134225, 0.137277, 0.293022, 0.113425, 0.126113, 0.129047, 0.089451, 0.070402, 0.079876, 0.07502, 0.078723, 0.0868, 0.133147, 0.142518, 0.1432, 0.139818, 0.131463]"
CNC(c1cncnc1)c1ccc2ncccc2c1,"[-0.173165, -0.39485, 0.080832, -0.026823, 0.106029, -0.368235, 0.245659, -0.367403, 0.086325, 0.059149, -0.112795, -0.153149, 0.197103, -0.382088, 0.112807, -0.154788, -0.080867, 0.036725, -0.195517, 0.072911, 0.0948, 0.099469, 0.245062, 0.045527, 0.092108, 0.082771, 0.09666, 0.104782, 0.121678, 0.082473, 0.119939, 0.113137, 0.113733]"
O=C(N1CCC2(C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)CC1)C,"[-0.590391, 0.58005, -0.211554, -0.012581, -0.199334, 0.181162, -0.299382, 0.304965, -0.491333, 0.44706, -0.662489, -0.217568, 0.286518, -0.251736, 0.469942, -0.451977, -0.322162, 0.252336, -0.387284, -0.39015, -0.277122, -0.213756, -0.01165, -0.476005, 0.056184, 0.070871, 0.087639, 0.09673, 0.353588, 0.359141, 0.114103, 0.118991, 0.108084, 0.114415, 0.111143, 0.115429, 0.118604, 0.106406, 0.118834, 0.119003, 0.096128, 0.09122, 0.065271, 0.090717, 0.146333, 0.145476, 0.140131]"
O=C(c1ccccc1)N1CCN=C1Nc1c(Cl)cccc1Cl,"[-0.523522, 0.505044, -0.03516, -0.112866, -0.09309, -0.092714, -0.089588, -0.120089, -0.235397, -0.038103, 0.020409, -0.515908, 0.47826, -0.427279, 0.118129, 0.091027, -0.094581, -0.159646, -0.062564, -0.16186, 0.080088, -0.09257, 0.118275, 0.11039, 0.10775, 0.109952, 0.116851, 0.08266, 0.079996, 0.07775, 0.078136, 0.302497, 0.129517, 0.116046, 0.132158]"
O=C(OCC)c1c2n(c(C(=O)N)c1)ccc(-c1ccncc1)c2,"[-0.555595, 0.586238, -0.288238, 0.122596, -0.366362, -0.213484, 0.162762, 0.072753, -0.067995, 0.570894, -0.578822, -0.70833, -0.151254, 0.015629, -0.19747, 0.088612, 0.107752, -0.190318, 0.100886, -0.352496, 0.098239, -0.187383, -0.207667, 0.064779, 0.064027, 0.113595, 0.118231, 0.115768, 0.346768, 0.356024, 0.145979, 0.132137, 0.131061, 0.125896, 0.086281, 0.090121, 0.122241, 0.126143]"
Nc1c(Cc2ccc(Br)cc2)o[nH]c1=O,"[-0.611427, -0.006314, 0.129276, -0.218278, 0.110037, -0.130008, -0.133459, 0.112123, -0.145108, -0.135149, -0.12641, -0.126626, -0.284873, 0.440764, -0.541395, 0.321965, 0.307702, 0.116921, 0.120626, 0.114846, 0.124214, 0.125408, 0.115005, 0.320162]"
CC(=O)OC12CC3CC(C1)CC(OC(C)=O)(C3)C2,"[-0.502699, 0.697375, -0.547854, -0.350733, 0.332224, -0.254037, 0.058163, -0.198812, 0.058725, -0.265178, -0.266069, 0.33799, -0.34783, 0.696536, -0.50087, -0.551118, -0.269299, -0.317359, 0.158026, 0.147293, 0.157423, 0.093297, 0.09352, 0.056207, 0.080265, 0.076485, 0.058578, 0.09986, 0.093479, 0.097924, 0.099714, 0.157841, 0.147604, 0.156738, 0.094817, 0.100346, 0.112274, 0.109153]"
CNC(=O)C1CC(N)CN1c1ncncc1C(C)C,"[-0.161617, -0.377451, 0.517422, -0.581322, 0.008426, -0.218694, 0.215996, -0.71582, -0.109037, -0.197276, 0.299374, -0.433246, 0.255216, -0.411597, 0.102919, -0.102021, 0.104717, -0.369542, -0.362724, 0.084263, 0.1098, 0.099696, 0.301463, 0.082421, 0.09839, 0.098665, 0.050405, 0.287005, 0.28049, 0.075436, 0.087315, 0.08005, 0.091565, 0.055341, 0.113808, 0.111304, 0.10401, 0.10566, 0.113407, 0.105785]"
OCC1(CO)C(c2ccccc2)CC(O)CC1c1ccccc1,"[-0.541079, 0.067474, 0.007446, 0.058446, -0.532279, -0.051594, 0.085688, -0.146983, -0.094513, -0.114845, -0.092, -0.156312, -0.239052, 0.266746, -0.584746, -0.216305, -0.050237, 0.072248, -0.150966, -0.088624, -0.111908, -0.090091, -0.153171, 0.366906, 0.040242, 0.0659, 0.047118, 0.066053, 0.340881, 0.068202, 0.099895, 0.102302, 0.101866, 0.101534, 0.107759, 0.090014, 0.083729, 0.020028, 0.372625, 0.104366, 0.080887, 0.059448, 0.108285, 0.106492, 0.106789, 0.106307, 0.10903]"
COc1ncc(Br)cc1I,"[-0.116003, -0.215916, 0.374948, -0.370996, 0.062349, 0.043924, -0.113989, -0.097967, -0.080617, -0.045517, 0.110327, 0.100388, 0.100862, 0.108435, 0.139774]"
CC(CSc1nnnn1-c1ccccc1)C(C)(C)O,"[-0.365593, -0.014831, -0.156488, -0.028389, 0.186409, -0.315515, -0.074211, -0.151422, 0.050784, 0.144648, -0.15537, -0.073758, -0.092311, -0.0731, -0.163459, 0.398104, -0.437977, -0.415319, -0.590364, 0.107952, 0.108934, 0.110433, 0.072725, 0.103705, 0.114288, 0.131605, 0.114823, 0.111527, 0.114582, 0.122716, 0.128385, 0.127861, 0.115944, 0.121251, 0.118192, 0.124517, 0.378721]"
S1C(c2c(C)n(-c3ccccc3)nc2)=NC(C(=O)NO)C1,"[-0.102435, 0.248122, -0.160502, 0.180338, -0.394748, 0.0838, 0.147198, -0.165734, -0.077985, -0.10275, -0.078257, -0.157196, -0.309449, -0.006743, -0.408613, 0.068239, 0.495824, -0.528231, -0.248279, -0.405717, -0.172512, 0.137553, 0.136718, 0.135551, 0.124105, 0.110041, 0.108642, 0.112331, 0.124071, 0.129813, 0.097728, 0.30177, 0.343184, 0.118485, 0.115639]"
CC1CCCC(c2noc(SCC(=O)O)n2)C1,"[-0.363715, 0.085286, -0.156607, -0.122704, -0.152087, -0.028818, 0.33345, -0.287472, -0.080935, 0.312866, 0.025409, -0.298374, 0.71398, -0.552504, -0.536737, -0.47037, -0.178868, 0.100522, 0.098978, 0.104011, 0.041644, 0.069818, 0.068297, 0.06564, 0.069111, 0.078196, 0.076782, 0.084365, 0.155027, 0.163243, 0.428558, 0.079797, 0.074212]"
O=c1[nH]cccc1C1NCCc2c(F)cc(F)c(F)c21,"[-0.602078, 0.503722, -0.317015, 0.085245, -0.220731, -0.049374, -0.115484, 0.123485, -0.441281, 0.020073, -0.186182, -0.044145, 0.25287, -0.1489, -0.347197, 0.204578, -0.131878, 0.105142, -0.119889, -0.085394, 0.33228, 0.109583, 0.125377, 0.110254, 0.080421, 0.252864, 0.074681, 0.06345, 0.092531, 0.09465, 0.178344]"
Fc1cccc(F)c1C=Cc1nc(-c2ccncc2)no1,"[-0.142016, 0.281725, -0.257929, -0.018244, -0.253136, 0.285155, -0.146361, -0.151733, -0.015366, -0.20398, 0.408585, -0.46534, 0.289572, 0.06791, -0.156606, 0.097006, -0.340937, 0.098085, -0.158533, -0.251569, -0.084067, 0.148562, 0.115151, 0.144733, 0.122173, 0.152885, 0.124574, 0.093713, 0.089841, 0.126147]"
Cc1cc(C)c(Cn2ccnc2CC(C)N)c(C)c1,"[-0.374292, 0.170352, -0.251563, 0.126019, -0.371994, -0.06934, -0.050269, -0.035242, -0.139072, -0.05826, -0.481383, 0.289279, -0.273908, 0.281121, -0.40939, -0.750751, 0.12108, -0.375378, -0.247211, 0.11967, 0.119807, 0.117516, 0.114125, 0.122042, 0.124485, 0.118648, 0.088715, 0.096225, 0.128292, 0.119313, 0.114862, 0.107615, 0.028146, 0.111118, 0.114856, 0.116434, 0.262871, 0.297207, 0.125717, 0.123074, 0.114729, 0.114735]"
CCN=C(N)N(C)Cc1ccccc1Br,"[-0.348257, 0.096365, -0.558324, 0.513537, -0.722559, -0.210055, -0.210396, -0.058108, 0.040969, -0.133055, -0.100591, -0.08869, -0.149073, 0.069469, -0.137671, 0.101826, 0.101415, 0.102126, 0.047033, 0.047413, 0.32738, 0.339264, 0.100435, 0.092078, 0.112425, 0.067388, 0.078395, 0.11934, 0.113866, 0.119489, 0.126564]"
CC(C)C(N)Cn1nc(-c2cccs2)ccc1=O,"[-0.36133, 0.059334, -0.360502, 0.147805, -0.697288, -0.110363, 0.073343, -0.235484, 0.152039, -0.047329, -0.148064, -0.113156, -0.18894, 0.068307, -0.096527, -0.197921, 0.448939, -0.553908, 0.093372, 0.108714, 0.101, 0.043647, 0.097763, 0.104122, 0.10333, 0.054976, 0.280403, 0.290613, 0.10325, 0.093292, 0.128796, 0.127894, 0.152781, 0.129784, 0.147306]"
CCOC(=O)C1=NCC(C(=O)OCC)=C1C(C)C,"[-0.365604, 0.122172, -0.275914, 0.560134, -0.504123, 0.08028, -0.326617, -0.054694, -0.127589, 0.569507, -0.518955, -0.285951, 0.118755, -0.364411, 0.052174, 0.099538, -0.360147, -0.363987, 0.119152, 0.116427, 0.119253, 0.0674, 0.072768, 0.127251, 0.129589, 0.066176, 0.066607, 0.11476, 0.117427, 0.115679, 0.053133, 0.108796, 0.102761, 0.115649, 0.106085, 0.115853, 0.110665]"
CC1n2c(=O)c(C(=O)c3nnn[nH]3)c(O)c3cccc(c23)C1(C)C,"[-0.385819, 0.131023, -0.152052, 0.48909, -0.562265, -0.340923, 0.435822, -0.397533, 0.184216, -0.287297, -0.088141, -0.105391, -0.162598, 0.350501, -0.420786, -0.115682, -0.115348, -0.108104, -0.102483, -0.019269, 0.1415, 0.158825, -0.388527, -0.376907, 0.121196, 0.125064, 0.125364, 0.070439, 0.343282, 0.406094, 0.109863, 0.114688, 0.119994, 0.119498, 0.116731, 0.117219, 0.117783, 0.117557, 0.113376]"
Cc1sc(=O)n(CC(=O)NC(C)(C#N)C(C)C)c1C,"[-0.334901, -0.033512, -0.079544, 0.435691, -0.495836, -0.14924, -0.146262, 0.567054, -0.53626, -0.491244, 0.261591, -0.419128, 0.238355, -0.414616, 0.053081, -0.368866, -0.359904, 0.145045, -0.379562, 0.121545, 0.126003, 0.121452, 0.117446, 0.121649, 0.318299, 0.138793, 0.132957, 0.142992, 0.071038, 0.114052, 0.113501, 0.12433, 0.11553, 0.12317, 0.108906, 0.136647, 0.132657, 0.127089]"
CCOC1C(OCC)N(S(C)(=O)=O)CCN1S(C)(=O)=O,"[-0.357881, 0.109409, -0.291, 0.219447, 0.203101, -0.304753, 0.116086, -0.383725, -0.391767, 1.230538, -0.524927, -0.589287, -0.583454, -0.031588, -0.034464, -0.368056, 1.225256, -0.535017, -0.591541, -0.596133, 0.116174, 0.112524, 0.111381, 0.060204, 0.0507, 0.045673, 0.069785, 0.060101, 0.048562, 0.113745, 0.115788, 0.117524, 0.182272, 0.180434, 0.186342, 0.079099, 0.098175, 0.086003, 0.107169, 0.184825, 0.179712, 0.173566]"
COc1ccc(-c2cc(C3CCCCCN3)no2)cc1OC,"[-0.127814, -0.190884, 0.167461, -0.20564, -0.121096, 0.010816, 0.207881, -0.346978, 0.17301, 0.117453, -0.174295, -0.125161, -0.123922, -0.144291, 0.036192, -0.473365, -0.282905, -0.071199, -0.247241, 0.145192, -0.184279, -0.13551, 0.097193, 0.096813, 0.091514, 0.131358, 0.111835, 0.168181, 0.055141, 0.087983, 0.077306, 0.066303, 0.066576, 0.06487, 0.062978, 0.074554, 0.079741, 0.037562, 0.048767, 0.241835, 0.121973, 0.11007, 0.102006, 0.102019]"
OCc1cccnc1Oc1ccc2ccccc2c1,"[-0.544593, 0.104402, -0.073999, -0.064325, -0.183082, 0.100031, -0.418167, 0.36492, -0.263768, 0.264057, -0.194008, -0.11717, 0.051679, -0.139613, -0.10243, -0.096248, -0.152733, 0.09057, -0.260712, 0.381466, 0.059033, 0.059379, 0.115875, 0.115876, 0.08758, 0.133237, 0.114943, 0.10609, 0.102512, 0.105128, 0.111578, 0.142493]"
S(C1=NCCN1C(=O)C(Oc1ccccc1)C)C,"[-0.023041, 0.286394, -0.445776, 0.007212, -0.041153, -0.179056, 0.463036, -0.501497, 0.143442, -0.26909, 0.271228, -0.243751, -0.06476, -0.14288, -0.069313, -0.222136, -0.395318, -0.351889, 0.080171, 0.083185, 0.086388, 0.084254, 0.066384, 0.121879, 0.104138, 0.104315, 0.10388, 0.131005, 0.121706, 0.132434, 0.132632, 0.135805, 0.154852, 0.135324]"
Fc1c(F)c(F)c2c(C3CCCNC3)c[nH]c2c1F,"[-0.104093, 0.074095, 0.049439, -0.107258, 0.140945, -0.110706, -0.134292, -0.035474, 0.0051, -0.148581, -0.154405, 0.019206, -0.450108, -0.009944, -0.059965, -0.26236, 0.072135, 0.082831, -0.111718, 0.063421, 0.070014, 0.068864, 0.07412, 0.072838, 0.060312, 0.042023, 0.240458, 0.052658, 0.045203, 0.123784, 0.331458]"
COc1ccccc1CC(=O)CNC1CCCCC1C,"[-0.131985, -0.199604, 0.202282, -0.239122, -0.076086, -0.135017, -0.132122, 0.005715, -0.293565, 0.493393, -0.485024, -0.12939, -0.444155, 0.133033, -0.191747, -0.116481, -0.124649, -0.154421, 0.03079, -0.364418, 0.09507, 0.105626, 0.100169, 0.119818, 0.107045, 0.103654, 0.111512, 0.130606, 0.125204, 0.101483, 0.084567, 0.241918, 0.040876, 0.078056, 0.072534, 0.065183, 0.058192, 0.063015, 0.066069, 0.069715, 0.065006, 0.039825, 0.101477, 0.101821, 0.104132]"
COc1ccccc1CNC(=O)C1C=C(c2ccc(F)cc2)N=C1C,"[-0.132706, -0.203648, 0.215179, -0.241218, -0.06722, -0.136064, -0.11932, -0.041929, -0.000315, -0.434657, 0.56633, -0.57344, -0.185669, -0.221248, 0.164379, 0.018139, -0.087524, -0.231991, 0.302825, -0.16919, -0.233264, -0.090441, -0.415277, 0.347077, -0.41907, 0.098407, 0.110696, 0.097967, 0.120545, 0.105907, 0.106564, 0.104887, 0.07116, 0.069709, 0.309841, 0.130593, 0.136595, 0.110348, 0.14204, 0.14263, 0.113067, 0.141613, 0.136252, 0.14144]"
CCOC(=O)c1cn2c3c(c(F)c(F)cc3c1=O)OCC2C,"[-0.36219, 0.124664, -0.312283, 0.600585, -0.523631, -0.277187, 0.066158, -0.032999, 0.049138, 0.077398, 0.093264, -0.100278, 0.192671, -0.125319, -0.226947, -0.073746, 0.409662, -0.496126, -0.211024, -0.002698, 0.121561, -0.390921, 0.115659, 0.110651, 0.113296, 0.064122, 0.062018, 0.110908, 0.158482, 0.085899, 0.109035, 0.073923, 0.13026, 0.138168, 0.127827]"
CCCNC(=O)n1c(O)c(C(=O)c2cnc(C)cn2)c2ccccc12,"[-0.32672, -0.108198, 0.035955, -0.43367, 0.662491, -0.55362, -0.253265, 0.461952, -0.440397, -0.328262, 0.408643, -0.500996, 0.09671, 0.02841, -0.329598, 0.279069, -0.409236, -7e-05, -0.291911, 0.032333, -0.13208, -0.113082, -0.105417, -0.18811, 0.131848, 0.098938, 0.104449, 0.105073, 0.080001, 0.070959, 0.077181, 0.082386, 0.307005, 0.402497, 0.109956, 0.134602, 0.134818, 0.134718, 0.107848, 0.101058, 0.106752, 0.107798, 0.111182]"
C=C(c1ccc(OC)cc1)c1ccc([S@@](C)=O)cc1,"[-0.376385, 0.076268, 0.026053, -0.10164, -0.248928, 0.260616, -0.215511, -0.132337, -0.210579, -0.111536, 0.069181, -0.127797, -0.099854, -0.046314, 0.570445, -0.464655, -0.608035, -0.116428, -0.121426, 0.139412, 0.137812, 0.10451, 0.122005, 0.095899, 0.095528, 0.109532, 0.128845, 0.107997, 0.114937, 0.11963, 0.157322, 0.160526, 0.164057, 0.111021, 0.109828]"
CNc1ccc(C(=O)NC(C)c2ccccc2)cc1F,"[-0.173471, -0.328878, 0.124466, -0.202606, -0.120517, -0.06341, 0.537122, -0.569319, -0.445483, 0.179779, -0.390341, 0.047089, -0.146656, -0.094262, -0.111508, -0.089202, -0.147447, -0.222423, 0.188226, -0.14669, 0.105845, 0.088701, 0.093258, 0.286372, 0.123611, 0.108876, 0.285355, 0.070746, 0.111848, 0.11794, 0.119479, 0.103891, 0.102578, 0.101714, 0.102702, 0.108395, 0.144218]"
S1N2C(=NCCC2)c2c1cc(-n1nncc1)cc2,"[0.033294, -0.198879, 0.297151, -0.456949, 0.03533, -0.177281, -0.005312, -0.047263, 0.045082, -0.215694, 0.167702, 0.115192, -0.12965, -0.219863, -0.06961, -0.097539, -0.174035, -0.053138, 0.065808, 0.069345, 0.086894, 0.095568, 0.069162, 0.084747, 0.139879, 0.142999, 0.14914, 0.127139, 0.12078]"
COC(=O)CC(c1c(O)[nH]c(C)cc1=O)C(C)C,"[-0.125052, -0.269241, 0.629468, -0.551217, -0.322625, 0.036755, -0.264769, 0.428602, -0.482509, -0.404644, 0.321099, -0.407561, -0.390395, 0.425901, -0.561306, 0.089906, -0.364054, -0.361265, 0.108616, 0.099997, 0.100347, 0.122882, 0.127037, 0.062561, 0.408841, 0.330143, 0.144122, 0.130971, 0.131929, 0.143165, 0.056924, 0.104243, 0.101209, 0.104403, 0.100674, 0.092086, 0.102756]"
Fc1c2c(ccc1)-n1c(c(C(=O)OCC)nc1)CN(C)C2=O,"[-0.136012, 0.309725, -0.229163, 0.17739, -0.195253, -0.026661, -0.233687, -0.046847, 0.098563, -0.055051, 0.563447, -0.54803, -0.268156, 0.120582, -0.363663, -0.378256, 0.115495, -0.095118, -0.115904, -0.22106, 0.484364, -0.530009, 0.127507, 0.121158, 0.151186, 0.065045, 0.066842, 0.11534, 0.11635, 0.1164, 0.125013, 0.097593, 0.128111, 0.112817, 0.123223, 0.10672]"
CC(O)(O)N(c1ccccc1C(=O)O)C(C)(O)O,"[-0.483457, 0.724452, -0.652317, -0.647824, -0.473939, 0.196314, -0.153641, -0.080227, -0.092673, -0.104672, -0.118123, 0.677346, -0.543597, -0.534358, 0.728421, -0.48083, -0.656386, -0.615592, 0.135515, 0.148426, 0.131343, 0.387536, 0.409456, 0.121622, 0.108903, 0.109247, 0.117549, 0.422009, 0.14387, 0.144514, 0.134164, 0.387491, 0.409458]"
Nc1cc(I)cc(I)c1,"[-0.658049, 0.349396, -0.27388, 0.107367, -0.09977, -0.227454, 0.106231, -0.099321, -0.27282, 0.335442, 0.334862, 0.13461, 0.12884, 0.134546]"
COc1ccc(OC)c2c1CN(c1nn3cc(C)nc3s1)CC2O,"[-0.128441, -0.202042, 0.189029, -0.215296, -0.212614, 0.190672, -0.207573, -0.132748, -0.112789, -0.040956, -0.044923, -0.140012, 0.232773, -0.338954, 0.1524, -0.23933, 0.232603, -0.377826, -0.488819, 0.177915, -0.019197, -0.066951, 0.218466, -0.577546, 0.096278, 0.096067, 0.108412, 0.123985, 0.124459, 0.098736, 0.111824, 0.100171, 0.092503, 0.083588, 0.15158, 0.120674, 0.130408, 0.118907, 0.089439, 0.101126, 0.040305, 0.363696]"
c1ccc(C2=Nn3cnnc3SC2c2ccccc2)cc1,"[-0.089499, -0.085796, -0.120454, 0.02179, 0.198623, -0.266226, 0.098341, 0.055792, -0.254418, -0.29184, 0.159723, -0.017872, -0.084649, 0.063903, -0.133571, -0.080414, -0.093927, -0.087438, -0.139664, -0.116979, -0.083692, 0.1059, 0.108308, 0.113348, 0.146321, 0.116146, 0.106148, 0.108885, 0.106737, 0.107397, 0.11286, 0.109578, 0.10664]"
O=C(c1nnn(-c2ccccc2)c1C(F)(F)F)N1CCCCC1,"[-0.555188, 0.439609, 0.020944, -0.206391, -0.121349, 0.123294, 0.125353, -0.150773, -0.070731, -0.085828, -0.072245, -0.152164, -0.116861, 0.773933, -0.235291, -0.234745, -0.248874, -0.143859, -0.015222, -0.148749, -0.120317, -0.142517, -0.016332, 0.130651, 0.114651, 0.111446, 0.114333, 0.131562, 0.066004, 0.070145, 0.088501, 0.076936, 0.06691, 0.067546, 0.076582, 0.080411, 0.068858, 0.089764]"
CSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1,"[-0.350383, -0.072932, 0.062459, -0.145124, -0.10768, -0.027314, 0.39173, -0.432985, 0.188554, -0.42013, -0.390749, -0.246275, -0.070547, 0.04541, -0.308131, 0.046709, -0.063762, -0.103739, -0.136852, 0.156984, 0.136158, 0.137506, 0.116028, 0.113506, 0.120712, 0.111034, 0.12102, 0.123726, 0.122113, 0.123391, 0.075414, 0.07023, 0.066091, 0.04999, 0.074554, 0.053289, 0.076425, 0.057693, 0.116266, 0.119612]"
S=C(CNCc1ccc2c(c1)OCO2)N1CCCCC1,"[-0.597283, 0.251608, -0.057458, -0.386677, -0.020003, 0.072492, -0.158866, -0.2023, 0.148054, 0.162226, -0.263878, -0.261401, 0.227646, -0.262231, -0.022585, -0.025846, -0.151332, -0.123445, -0.14261, -0.040648, 0.08372, 0.072468, 0.249431, 0.075109, 0.058433, 0.100353, 0.137528, 0.139245, 0.074088, 0.073072, 0.082028, 0.0779, 0.079322, 0.091623, 0.0704, 0.068703, 0.081298, 0.086133, 0.079526, 0.074156]"
Cc1nn(C)c2c(N3CCCC(C(=O)NC4CC4)C3)nccc12,"[-0.380092, 0.195735, -0.357473, 0.1789, -0.24699, -0.030923, 0.270324, -0.228187, -0.01187, -0.140869, -0.133508, -0.120346, 0.535893, -0.560893, -0.44548, 0.151789, -0.269898, -0.269698, -0.034171, -0.391054, 0.051832, -0.173481, -0.052345, 0.131342, 0.127869, 0.126943, 0.124233, 0.109629, 0.114967, 0.058787, 0.055326, 0.082625, 0.083509, 0.078169, 0.078965, 0.076969, 0.304766, 0.086852, 0.11815, 0.119275, 0.118307, 0.11687, 0.060326, 0.081708, 0.086584, 0.120634]"
COc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl,"[-0.11764, -0.20793, 0.369727, -0.430403, 0.186008, -0.007323, -0.311689, 0.529678, -0.577223, -0.424456, 0.151641, -0.267191, -0.266949, 0.300815, -0.612847, -0.159639, 0.159389, -0.37014, -0.07535, -0.084069, 0.112695, 0.103623, 0.103146, 0.289788, 0.083976, 0.118955, 0.115118, 0.11983, 0.117113, 0.331194, 0.320822, 0.125074, 0.136877, 0.13738]"
O=C(Cn1nc(Cl)nc1Cl)NC1CCCCC1,"[-0.565253, 0.541097, -0.177036, 0.118904, -0.369116, 0.360167, -0.055341, -0.492281, 0.310383, -0.01989, -0.457832, 0.171635, -0.192493, -0.120947, -0.12845, -0.120117, -0.183231, 0.117444, 0.149267, 0.317308, 0.049011, 0.086277, 0.073396, 0.068588, 0.07133, 0.068475, 0.06955, 0.070441, 0.071427, 0.085451, 0.081838]"
Cc1ccc(NC(=O)C2=NCCN2C(=O)c2ccccc2)cc1,"[-0.372775, 0.143434, -0.149763, -0.198212, 0.233372, -0.408741, 0.507247, -0.508062, 0.233341, -0.411751, 0.008372, -0.041628, -0.192875, 0.496821, -0.50935, -0.033489, -0.114038, -0.091419, -0.093023, -0.090307, -0.117781, -0.170744, -0.15057, 0.11555, 0.116459, 0.114946, 0.109025, 0.120683, 0.311357, 0.089071, 0.086934, 0.084438, 0.082703, 0.115084, 0.110871, 0.10762, 0.109777, 0.117455, 0.128279, 0.111689]"
O=C(n1cc(-c2ncc(C(F)(F)F)cc2Cl)cn1)C(F)(F)F,"[-0.380558, 0.341557, 0.080567, -0.056996, -0.054713, 0.184013, -0.314692, 0.099753, -0.151578, 0.767637, -0.243704, -0.252578, -0.248372, -0.088948, 0.074396, -0.070966, 0.035089, -0.272561, 0.676578, -0.220444, -0.220576, -0.22115, 0.146153, 0.106465, 0.144529, 0.141102]"
Clc1ncc(CN2C3=C([N+]([O-])=O)C(O)C(O)(C)N3CC2)cc1,"[-0.13083, 0.297443, -0.365782, 0.07671, 0.021525, -0.059264, -0.117832, 0.278512, -0.248564, 0.602453, -0.472573, -0.472431, 0.136418, -0.546433, 0.440996, -0.597265, -0.45467, -0.223423, -0.020486, -0.041472, -0.07051, -0.18951, 0.10136, 0.090834, 0.10239, 0.060115, 0.372447, 0.402766, 0.133227, 0.141461, 0.142218, 0.087367, 0.080787, 0.084359, 0.089962, 0.126537, 0.14116]"
S1C(=C2C(=O)N(c3ccccc3)N=C2C)SCCC1,"[0.013827, 0.047905, -0.225853, 0.459201, -0.49886, -0.03436, 0.184636, -0.196867, -0.079964, -0.130526, -0.081556, -0.191717, -0.314986, 0.258906, -0.398966, 0.033435, -0.167244, -0.107479, -0.155859, 0.126727, 0.101474, 0.10105, 0.105505, 0.11168, 0.130558, 0.124576, 0.137843, 0.105971, 0.129512, 0.089237, 0.089425, 0.127029, 0.10574]"
N#CCSc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1,"[-0.454369, 0.332995, -0.18268, -0.018117, 0.276754, -0.443865, 0.24683, -0.16952, -0.055639, -0.109461, -0.068128, -0.13533, 0.475477, -0.503641, -0.036245, -0.346802, 0.526118, -0.488876, -0.043092, -0.10082, -0.089971, -0.084834, -0.091401, -0.108797, 0.16317, 0.17292, 0.129855, 0.113215, 0.114587, 0.114693, 0.30337, 0.11845, 0.112687, 0.109344, 0.113011, 0.108111]"
Cc1cc2c3c(c1)c(=O)oc(=O)n3C(C)(C)CC2C,"[-0.37014, 0.142432, -0.15851, -0.007813, 0.159396, -0.176353, -0.13496, 0.602211, -0.505208, -0.338247, 0.691335, -0.5456, -0.263609, 0.341088, -0.421645, -0.424312, -0.242277, 0.054877, -0.36202, 0.122383, 0.118926, 0.120242, 0.118972, 0.123922, 0.117804, 0.127559, 0.131378, 0.122954, 0.130302, 0.124419, 0.102748, 0.097222, 0.06575, 0.115361, 0.111725, 0.10769]"
CN(C)CC(O)C(O)(c1ccccc1)c1ccccc1,"[-0.228767, -0.137851, -0.221565, -0.083233, 0.16335, -0.532624, 0.195286, -0.552487, -0.002675, -0.13197, -0.096002, -0.103198, -0.090473, -0.13036, 0.025022, -0.125558, -0.097866, -0.10814, -0.096046, -0.134333, 0.09548, 0.097848, 0.073953, 0.091731, 0.071155, 0.098244, 0.080542, 0.064642, 0.044061, 0.363474, 0.373836, 0.109387, 0.107049, 0.104723, 0.10517, 0.100721, 0.105077, 0.101825, 0.099431, 0.100882, 0.100263]"
Cc1ccccc1-n1c2c(cc(CN)c1=O)CC(C)CC2,"[-0.367974, 0.101971, -0.155151, -0.090305, -0.100189, -0.155287, 0.120108, -0.16736, 0.156536, -0.042554, -0.110673, -0.084459, 0.062245, -0.694972, 0.446142, -0.578351, -0.184133, 0.079868, -0.36544, -0.146703, -0.193213, 0.123798, 0.127246, 0.115517, 0.11044, 0.103083, 0.107126, 0.125692, 0.112371, 0.047711, 0.061275, 0.280409, 0.2834, 0.086787, 0.081635, 0.04875, 0.100861, 0.102725, 0.103967, 0.078382, 0.080645, 0.094708, 0.093368]"
CC(c1ccccc1)n1cnnc1CCn1cccn1,"[-0.388597, 0.135157, 0.034241, -0.142326, -0.086433, -0.09856, -0.091412, -0.13843, -0.084725, 0.070402, -0.284057, -0.320821, 0.260111, -0.222122, -0.037513, 0.167576, -0.096991, -0.247519, -0.015691, -0.339445, 0.128525, 0.124577, 0.12326, 0.069089, 0.111981, 0.107959, 0.107321, 0.108057, 0.108585, 0.123026, 0.115333, 0.106024, 0.106134, 0.093865, 0.135182, 0.139617, 0.11862]"
O=C(O)C1CCCc2sc(C3CC(O)CN3)nc21,"[-0.562061, 0.684071, -0.556028, -0.159594, -0.13128, -0.123722, -0.140849, -0.037818, -0.005322, 0.143661, 0.121452, -0.228586, 0.270165, -0.585101, -0.05686, -0.44293, -0.408757, 0.137637, 0.418929, 0.112474, 0.084382, 0.08972, 0.08171, 0.081822, 0.09408, 0.08735, 0.064627, 0.111442, 0.096832, 0.022248, 0.373488, 0.056698, 0.055354, 0.250762]"
Cc1csc2nc(NC(=O)c3ccccc3)sc(=O)c12,"[-0.361255, 0.167535, -0.266884, 0.079016, 0.186412, -0.439534, 0.385758, -0.411762, 0.544086, -0.488045, -0.055173, -0.114744, -0.089129, -0.079749, -0.085228, -0.095253, -0.07024, 0.398332, -0.425359, -0.200682, 0.127392, 0.127485, 0.118549, 0.160332, 0.319156, 0.115107, 0.112559, 0.110304, 0.110017, 0.120998]"
COC(O)=C1C(C)=NC(=O)[C@]1(Nc1nc(C)cc(C)n1)C(F)(F)F,"[-0.15509, -0.198271, 0.516379, -0.462661, -0.366681, 0.418304, -0.409309, -0.539635, 0.530411, -0.453659, -0.005991, -0.415007, 0.535964, -0.467536, 0.383389, -0.40536, -0.376114, 0.38374, -0.405427, -0.538372, 0.73023, -0.257489, -0.237643, -0.247103, 0.138838, 0.11768, 0.112614, 0.427117, 0.143879, 0.138537, 0.143678, 0.302046, 0.136193, 0.131564, 0.127713, 0.135221, 0.127065, 0.129363, 0.131424]"
N#Cc1nc2c(C#N)c3ccc4ccccc4n3c2nc1C#N,"[-0.365776, 0.253855, 0.144377, -0.274321, 0.133736, -0.159829, 0.307167, -0.443379, 0.192916, -0.163444, -0.053701, 0.013401, -0.111783, -0.095456, -0.047456, -0.17003, 0.160305, -0.049055, 0.243781, -0.28661, 0.12912, 0.250781, -0.37548, 0.147579, 0.136125, 0.122238, 0.117705, 0.121614, 0.121621]"
Clc1c(C2N(OC)C(=O)CN2C(=O)OC)ccc(Cl)c1,"[-0.069071, 0.137824, -0.039516, 0.161919, -0.125165, -0.137016, -0.159311, 0.480186, -0.469625, -0.158936, -0.269852, 0.673, -0.57931, -0.268101, -0.124801, -0.082435, -0.159767, 0.175914, -0.123877, -0.222003, 0.06932, 0.116948, 0.096832, 0.102577, 0.119856, 0.128981, 0.112681, 0.105896, 0.103139, 0.123996, 0.131459, 0.148261]"
O=C(OCC(OCC)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O)N,"[-0.614675, 0.779353, -0.331042, 0.018849, 0.160026, -0.30429, 0.119373, -0.372098, -0.206819, 0.062566, -0.139972, -0.118668, -0.124813, 0.381188, -0.431864, -0.070199, -0.333106, 0.03536, -0.131595, -0.132279, -0.122825, 0.395238, -0.41741, -0.758599, 0.088895, 0.083095, 0.054059, 0.046166, 0.060764, 0.115691, 0.109197, 0.104202, 0.111998, 0.121766, 0.09986, 0.111067, 0.114083, 0.120115, 0.124075, 0.111415, 0.119339, 0.120364, 0.113647, 0.357733, 0.370768]"
[O-][N+](=O)c1n(C2=CC(C)(C)Oc3c2cc(C#N)cc3)ccc1,"[-0.399054, 0.559741, -0.404113, 0.065899, -0.029694, 0.126343, -0.218995, 0.402379, -0.425225, -0.426442, -0.261986, 0.272042, -0.085552, -0.124437, 0.018978, 0.277301, -0.463677, -0.077046, -0.207871, -0.0091, -0.17242, -0.178028, 0.148058, 0.130105, 0.133349, 0.126874, 0.130052, 0.130419, 0.136134, 0.12094, 0.123634, 0.142848, 0.134501, 0.144852, 0.159192]"
N#CCCC1(CCC#N)c2ccccc2C(=O)c2ccccc21,"[-0.476432, 0.340455, -0.166687, -0.176107, 0.071272, -0.172822, -0.166124, 0.336186, -0.473758, 0.048014, -0.14589, -0.062589, -0.101197, -0.082079, -0.076564, 0.40068, -0.471979, -0.079975, -0.077747, -0.103791, -0.058951, -0.14672, 0.049818, 0.124221, 0.130611, 0.086296, 0.11252, 0.109646, 0.085658, 0.131311, 0.125542, 0.105169, 0.112005, 0.113944, 0.114926, 0.113652, 0.114406, 0.111068, 0.102009]"
Cc1ccc(S(=O)(=O)c2c(N)nc(N)nc2N)cc1,"[-0.384248, 0.188195, -0.152459, -0.085638, -0.121805, 1.089898, -0.598819, -0.605468, -0.490798, 0.520488, -0.636513, -0.623656, 0.637196, -0.681857, -0.623994, 0.524328, -0.642089, -0.069368, -0.147528, 0.123735, 0.128254, 0.123892, 0.120247, 0.125805, 0.30882, 0.344775, 0.35013, 0.355616, 0.34188, 0.344485, 0.118541, 0.117957]"
Cc1ccsc1C(=O)N1CC2CC1(C(=O)NCC1CC1)C2,"[-0.362674, 0.131775, -0.177886, -0.189575, 0.093474, -0.189691, 0.507839, -0.512396, -0.2343, -0.058311, 0.005719, -0.243228, 0.125049, 0.503106, -0.585669, -0.410792, 0.016715, -0.033254, -0.243458, -0.242127, -0.236703, 0.124274, 0.118119, 0.129908, 0.135315, 0.154308, 0.084858, 0.081058, 0.090425, 0.124313, 0.105548, 0.31058, 0.06476, 0.069207, 0.088242, 0.108006, 0.109289, 0.105595, 0.110084, 0.103299, 0.1192]"
O=C1CCCc2c1c(C1CCCCC1)nn2-c1ncccn1,"[-0.485679, 0.481593, -0.258713, -0.100469, -0.200295, 0.184945, -0.253386, 0.196583, -0.010526, -0.158376, -0.119081, -0.1243, -0.119175, -0.157841, -0.353589, 0.038864, 0.46016, -0.412668, 0.1608, -0.217958, 0.154355, -0.402971, 0.106197, 0.111092, 0.0798, 0.083113, 0.104874, 0.107428, 0.070318, 0.069522, 0.083609, 0.06393, 0.062888, 0.060028, 0.071525, 0.063267, 0.064312, 0.069757, 0.082031, 0.105127, 0.137136, 0.101775]"
S(=O)(=O)(N1C(c2ccccc2)CC=C(C(=O)C)C1)C,"[1.216468, -0.580648, -0.588118, -0.357226, 0.10969, 0.033818, -0.139266, -0.099904, -0.099788, -0.095586, -0.126064, -0.191021, -0.109498, -0.088827, 0.534806, -0.489817, -0.479194, -0.03777, -0.523313, 0.072593, 0.105587, 0.103344, 0.103057, 0.105573, 0.112156, 0.10373, 0.101088, 0.11038, 0.146336, 0.158979, 0.142868, 0.099469, 0.098761, 0.188896, 0.172278, 0.186166]"
CCOC(=O)c1c[nH]c2cc(SC)sc2c1=O,"[-0.365213, 0.122121, -0.312359, 0.608358, -0.523937, -0.269924, 0.096961, -0.25066, 0.219045, -0.281687, -0.007886, 0.020718, -0.357296, 0.102089, -0.207996, 0.413322, -0.522052, 0.114722, 0.111827, 0.116704, 0.06804, 0.062248, 0.118775, 0.320973, 0.154264, 0.162344, 0.143265, 0.143236]"
Cc1oc2c(C)c(O)ccc2c(=O)c1-c1nncn1-c1ccccc1,"[-0.427991, 0.363251, -0.169766, 0.192325, -0.055334, -0.336428, 0.288987, -0.486323, -0.260883, -0.050493, -0.163963, 0.403667, -0.48043, -0.285938, 0.267151, -0.301372, -0.274042, 0.072352, -0.070488, 0.163764, -0.134087, -0.083643, -0.099234, -0.082468, -0.171903, 0.148695, 0.145539, 0.150701, 0.124937, 0.12037, 0.120898, 0.412865, 0.13398, 0.120638, 0.133232, 0.127833, 0.108944, 0.10534, 0.105228, 0.12409]"
CC1C(=O)CN=C(c2ccccc2)c2cc(Cl)sc21,"[-0.348314, -0.072878, 0.473578, -0.464997, -0.12408, -0.336476, 0.215564, 0.022144, -0.114167, -0.097191, -0.089691, -0.09582, -0.120116, -0.039129, -0.21362, 0.055047, -0.055622, 0.052608, -0.005204, 0.126446, 0.118529, 0.128455, 0.109198, 0.096489, 0.101401, 0.105838, 0.10851, 0.104074, 0.106793, 0.106912, 0.145719]"
O=C(O)c1sc(Br)c2c1CCCC2,"[-0.5102, 0.679608, -0.546776, -0.242223, 0.098513, -0.053106, -0.038155, 0.014727, 0.06121, -0.158302, -0.117507, -0.120126, -0.145972, 0.41916, 0.096571, 0.084737, 0.076792, 0.07466, 0.077664, 0.076638, 0.087876, 0.08421]"
CN(CN1CCOCC1)C1OC(CO)C(O)C(O)C1O,"[-0.225045, -0.221075, 0.049861, -0.19062, -0.073319, 0.045212, -0.307318, 0.042785, -0.082064, 0.212429, -0.317417, 0.100008, 0.047308, -0.560249, 0.114552, -0.565289, 0.150926, -0.583064, 0.124979, -0.54817, 0.102177, 0.095087, 0.083058, 0.057294, 0.063117, 0.075122, 0.0665, 0.051015, 0.077193, 0.066318, 0.048474, 0.075862, 0.091071, 0.023967, 0.06158, 0.063964, 0.078836, 0.371481, 0.06736, 0.370497, 0.055639, 0.387028, 0.043369, 0.309561]"
O=C(O)c1ccn(-c2cccc(O)c2)c1-c1ccccc1,"[-0.53804, 0.659447, -0.556253, -0.217925, -0.220235, -0.081164, -0.008526, 0.196551, -0.210118, -0.043126, -0.231768, 0.350318, -0.498678, -0.339332, 0.105721, 0.04128, -0.121326, -0.092861, -0.097515, -0.094937, -0.117448, 0.41025, 0.137529, 0.129823, 0.118113, 0.109627, 0.131901, 0.401479, 0.143639, 0.107449, 0.10585, 0.103502, 0.107107, 0.109668]"
CN1CCCC(ONC(=O)C(=O)Nc2ccc(Cl)c(F)c2)C1,"[-0.233701, -0.172029, -0.019229, -0.142308, -0.176624, 0.148705, -0.187729, -0.250217, 0.416397, -0.520398, 0.45544, -0.473112, -0.399779, 0.266394, -0.187252, -0.108616, 0.012677, -0.100568, 0.25818, -0.14157, -0.312991, -0.11017, 0.078374, 0.097593, 0.099954, 0.049202, 0.053632, 0.083103, 0.077544, 0.08115, 0.092773, 0.045745, 0.30914, 0.328726, 0.132462, 0.134261, 0.164853, 0.070835, 0.079153]"
CCCN1C(=N)[C@H](c2cccc(Cl)c2)N=C1C,"[-0.325043, -0.107798, -0.013663, -0.214459, 0.389953, -0.697358, 0.03585, 0.102725, -0.155242, -0.071245, -0.178693, 0.163283, -0.149972, -0.206922, -0.50491, 0.414128, -0.424502, 0.105789, 0.101381, 0.102426, 0.074505, 0.078459, 0.079515, 0.076781, 0.306823, 0.10705, 0.106268, 0.111459, 0.127222, 0.123489, 0.152683, 0.147971, 0.142048]"
NC(=O)Cc1c(Br)oc2ccc3ccccc3c12,"[-0.691193, 0.644162, -0.593627, -0.28152, -0.037994, 0.138387, -0.036971, -0.182196, 0.212719, -0.182313, -0.13331, 0.053596, -0.136829, -0.103869, -0.087639, -0.145166, 0.050082, -0.107027, 0.321546, 0.3523, 0.13904, 0.127399, 0.140608, 0.116248, 0.11184, 0.105436, 0.109518, 0.096773]"
CCOC(=O)c1nsc2c(OCC)ncnc12,"[-0.364603, 0.123031, -0.278549, 0.562142, -0.504534, 0.06078, -0.307542, 0.24382, -0.203945, 0.43535, -0.239594, 0.119276, -0.365534, -0.455603, 0.274433, -0.379327, 0.198789, 0.116843, 0.117067, 0.117446, 0.070435, 0.069679, 0.071652, 0.071654, 0.117197, 0.119131, 0.120737, 0.08977]"
CCOc1ccccc1OC(c1ccccc1)C(O)CO,"[-0.35943, 0.117269, -0.212363, 0.145832, -0.232348, -0.106232, -0.118762, -0.201436, 0.151862, -0.258881, 0.098089, 0.048369, -0.134303, -0.095181, -0.113949, -0.099511, -0.127663, 0.169506, -0.548924, 0.041948, -0.55271, 0.107491, 0.109444, 0.113379, 0.057991, 0.059764, 0.118078, 0.104819, 0.103576, 0.129198, 0.072425, 0.105294, 0.096099, 0.096363, 0.097038, 0.105537, 0.045418, 0.373671, 0.061155, 0.052961, 0.379114]"
CC(C(=O)N1CCNCC1)c1ccccc1Br,"[-0.350651, -0.067462, 0.464068, -0.562919, -0.160644, -0.04685, 0.003084, -0.447416, -0.015465, -0.049007, 0.051766, -0.142569, -0.098674, -0.086622, -0.145356, 0.076581, -0.115652, 0.120657, 0.108603, 0.105971, 0.083526, 0.068919, 0.087872, 0.056191, 0.061039, 0.248671, 0.084294, 0.062534, 0.067972, 0.088854, 0.111639, 0.106446, 0.111066, 0.119534]"
NC(c1ccccc1)C(Cc1ccccc1)C(=O)O,"[-0.692534, 0.158086, 0.045074, -0.138751, -0.094534, -0.106198, -0.101681, -0.130923, -0.174307, -0.193974, 0.108807, -0.152843, -0.095006, -0.115424, -0.0935, -0.160485, 0.666665, -0.551835, -0.548276, 0.287218, 0.28828, 0.054527, 0.101099, 0.103862, 0.102203, 0.104973, 0.10085, 0.102211, 0.088046, 0.095058, 0.111838, 0.103326, 0.102437, 0.100447, 0.103863, 0.421403]"
CN(C)S(=O)(=O)c1ccc2nnn(OCc3ccon3)c2c1,"[-0.214393, -0.234232, -0.210515, 1.098048, -0.563133, -0.556601, -0.082947, -0.089304, -0.106034, 0.121417, -0.215068, -0.103787, 0.129198, -0.190217, -0.002472, 0.099477, -0.015775, 0.217746, -0.13734, -0.411532, 0.056044, -0.13927, 0.095939, 0.114621, 0.115884, 0.10855, 0.098215, 0.118768, 0.129625, 0.139987, 0.118235, 0.095506, 0.144346, 0.126039, 0.144977]"
O=C1N(C)C(=O)C(C=Nc2ccc(O)cc2)C(=O)N1C,"[-0.523678, 0.591364, -0.205439, -0.206157, 0.527395, -0.486143, -0.287017, 0.158358, -0.332797, 0.175841, -0.153391, -0.213965, 0.321277, -0.511638, -0.246782, -0.136157, 0.535585, -0.484836, -0.218885, -0.205242, 0.126837, 0.123314, 0.117678, 0.169902, 0.082472, 0.117489, 0.135829, 0.407212, 0.129224, 0.122765, 0.118243, 0.124541, 0.126803]"
O=C(O)c1cc2cc(Cc3ccc[n+]([O-])c3)ccc2o1,"[-0.507023, 0.599095, -0.530304, 0.041009, -0.222519, 0.0169, -0.179032, 0.097076, -0.210683, 0.102215, -0.159864, -0.101462, -0.081046, 0.386908, -0.558195, -0.135219, -0.124712, -0.181023, 0.212386, -0.161231, 0.41678, 0.159176, 0.122868, 0.108057, 0.107328, 0.119742, 0.132601, 0.133884, 0.136978, 0.115962, 0.143351]"
O=C1c2ccccc2C2(O)c3ccc(O)cc3NC12O,"[-0.432757, 0.353713, -0.071979, -0.071308, -0.097008, -0.061665, -0.117649, -0.00236, 0.199136, -0.538657, -0.133685, -0.071262, -0.27859, 0.351199, -0.507448, -0.373877, 0.248659, -0.454059, 0.270818, -0.543277, 0.118242, 0.1119, 0.111927, 0.115139, 0.391052, 0.112325, 0.130315, 0.408997, 0.142282, 0.310298, 0.379578]"
CC(C)CCS(=O)(=O)Nc1ccnn1CC1CCOC1,"[-0.366819, 0.132355, -0.368167, -0.143373, -0.315703, 1.214817, -0.589615, -0.569312, -0.569499, 0.253293, -0.334248, -0.001165, -0.336153, 0.103355, -0.088556, -0.015327, -0.191964, 0.072301, -0.313641, 0.041698, 0.106571, 0.103776, 0.108248, 0.044642, 0.10903, 0.09997, 0.108892, 0.088747, 0.089391, 0.143182, 0.142585, 0.329755, 0.159974, 0.119143, 0.104054, 0.088532, 0.055738, 0.083494, 0.091432, 0.040277, 0.059424, 0.051344, 0.057521]"
Cc1nn(CCN(C)C)c2oc(=O)cc(C(F)(F)F)c12,"[-0.390811, 0.24217, -0.363238, 0.07603, -0.072382, -0.056302, -0.128648, -0.226089, -0.228502, 0.293485, -0.242607, 0.611874, -0.50606, -0.301753, -0.003932, 0.760063, -0.237644, -0.241135, -0.236508, -0.217474, 0.132577, 0.139083, 0.133141, 0.095435, 0.107323, 0.068689, 0.076264, 0.099265, 0.077018, 0.099486, 0.10025, 0.100025, 0.076888, 0.164017]"
CC(=N)Nc1nnc(-c2ccccc2-c2ccccc2)s1,"[-0.451492, 0.564887, -0.758984, -0.383698, 0.30064, -0.288155, -0.225591, 0.125588, -0.00495, -0.109777, -0.101437, -0.082158, -0.134695, 0.039733, 0.051108, -0.144003, -0.094136, -0.103422, -0.088056, -0.129876, -0.03671, 0.148373, 0.140185, 0.147917, 0.322142, 0.325761, 0.11405, 0.109918, 0.10788, 0.110736, 0.106642, 0.104759, 0.102987, 0.10396, 0.109874]"
N=c1sc(N2CCOCC2)nn1CC(=O)c1ccccc1,"[-0.688382, 0.347374, -0.06804, 0.225313, -0.168467, -0.059278, 0.048509, -0.304954, 0.043889, -0.06527, -0.349407, -0.005752, -0.157391, 0.431803, -0.450869, -0.039141, -0.100872, -0.094576, -0.072699, -0.096704, -0.095481, 0.329596, 0.073762, 0.091552, 0.08088, 0.052946, 0.055666, 0.0798, 0.096861, 0.078987, 0.120545, 0.113547, 0.102668, 0.111312, 0.106517, 0.11188, 0.113877]"
CNC(C(N)=O)c1cc(OC)c(OC)cc1Br,"[-0.174868, -0.376991, -0.005265, 0.582205, -0.68621, -0.578955, 0.015084, -0.231413, 0.137777, -0.234526, -0.130506, 0.166389, -0.212691, -0.129631, -0.242803, 0.076815, -0.118751, 0.100636, 0.069277, 0.089939, 0.24434, 0.076392, 0.355285, 0.336473, 0.138834, 0.093177, 0.094581, 0.107329, 0.099507, 0.101919, 0.089276, 0.147376]"
S=C(Nc1ccc(C#N)cc1)c1c(CC)onc1,"[-0.484587, 0.328774, -0.305504, 0.229607, -0.172278, -0.08026, 0.036447, 0.273497, -0.442602, -0.078478, -0.161746, -0.176501, 0.242302, -0.148707, -0.312649, -0.067726, -0.214793, 0.007226, 0.316398, 0.135922, 0.128183, 0.130338, 0.128071, 0.10771, 0.103413, 0.102877, 0.113739, 0.111269, 0.150056]"
CC1=NC(=O)C2(CCC3CN(Cc4ccc(F)cc4)CC23)N1,"[-0.441275, 0.533365, -0.610694, 0.526658, -0.504104, 0.127074, -0.183114, -0.150797, -0.010074, -0.072166, -0.202102, -0.073388, 0.060745, -0.120921, -0.234221, 0.29309, -0.170773, -0.232591, -0.098625, -0.062845, -0.076577, -0.458513, 0.154932, 0.153734, 0.152792, 0.093186, 0.094557, 0.081696, 0.077964, 0.059909, 0.063845, 0.075563, 0.079969, 0.05008, 0.108129, 0.138052, 0.139795, 0.10707, 0.059281, 0.070325, 0.087892, 0.313078]"
CC(C)c1nc(CC2(C)C(=O)N=C3C=CC=CN23)n(-c2ccccn2)n1,"[-0.354248, 0.060663, -0.354192, 0.31745, -0.52033, 0.331321, -0.274627, 0.158187, -0.395336, 0.49595, -0.499985, -0.603913, 0.375706, -0.219297, 0.001148, -0.205054, 0.06346, -0.070997, 0.028891, 0.315575, -0.19476, -0.016584, -0.16332, 0.10788, -0.367552, -0.356988, 0.107443, 0.106941, 0.10876, 0.072506, 0.108784, 0.1089, 0.106866, 0.113655, 0.123875, 0.143376, 0.122234, 0.13446, 0.145758, 0.119541, 0.130713, 0.122764, 0.134979, 0.118364, 0.120993, 0.090039]"
CN1CCN(/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)CC1,"[-0.232419, -0.182601, -0.057048, -0.070864, 0.011149, 0.078203, -0.314029, 0.295926, -0.4708, 1.044235, -0.590649, -0.576893, -0.107646, -0.060276, -0.152078, 0.174528, -0.126794, -0.150465, -0.055691, -0.057522, -0.047089, 0.106273, 0.074165, 0.102215, 0.069934, 0.096618, 0.1055, 0.083884, 0.128163, 0.125089, 0.13629, 0.141238, 0.131233, 0.106177, 0.097147, 0.058146, 0.086747]"
O=C1CC(=NCc2cccnc2)C2(CCCCC2)O1,"[-0.538039, 0.645212, -0.379754, 0.227456, -0.367186, -0.02138, 0.032163, -0.088435, -0.137159, 0.084507, -0.338449, 0.0316, 0.232096, -0.209832, -0.113336, -0.126975, -0.112464, -0.205817, -0.316505, 0.154534, 0.16848, 0.081181, 0.090853, 0.117759, 0.119772, 0.086259, 0.089902, 0.093453, 0.091715, 0.073959, 0.072067, 0.069641, 0.067874, 0.071266, 0.072851, 0.089814, 0.090914]"
COC(=O)C1=C(C)N=C(C(=O)C(C)OC(=O)c2c(C)noc2C)C1C,"[-0.127215, -0.247224, 0.58341, -0.536558, -0.219992, 0.306893, -0.402543, -0.378147, 0.150744, 0.378825, -0.39871, 0.138757, -0.390779, -0.290972, 0.622507, -0.524312, -0.329414, 0.282366, -0.385217, -0.295376, -0.080678, 0.346434, -0.421283, -0.001255, -0.34414, 0.103142, 0.103161, 0.109899, 0.14335, 0.136717, 0.133703, 0.08933, 0.13934, 0.127268, 0.128268, 0.142405, 0.143478, 0.137993, 0.14651, 0.15106, 0.151818, 0.11913, 0.126817, 0.115661, 0.114827]"
COC1COCC1NC(=O)CCC(=O)Nc1ccccc1SC,"[-0.133302, -0.282904, 0.129922, -0.005268, -0.294506, 0.006943, 0.096238, -0.467893, 0.575077, -0.549692, -0.249922, -0.253064, 0.585288, -0.530508, -0.438677, 0.215455, -0.185485, -0.074078, -0.117729, -0.116145, -0.035922, -0.095526, -0.34728, 0.083383, 0.081324, 0.105187, 0.046582, 0.053724, 0.075154, 0.074974, 0.059749, 0.068007, 0.297579, 0.115915, 0.116768, 0.122286, 0.117931, 0.2793, 0.130135, 0.108631, 0.107953, 0.107833, 0.134613, 0.149066, 0.132881]"
N=C(N)CCn1c(-c2ccncc2)cc2ccccc12,"[-0.767489, 0.55141, -0.723141, -0.263022, -0.008717, -0.068188, 0.10631, 0.091622, -0.17819, 0.104268, -0.355975, 0.093765, -0.18266, -0.31347, 0.027605, -0.136425, -0.135307, -0.106964, -0.196015, 0.109619, 0.305764, 0.34571, 0.337511, 0.103668, 0.119338, 0.087428, 0.081628, 0.108758, 0.084364, 0.084554, 0.121843, 0.142975, 0.111028, 0.101242, 0.101617, 0.11354]"
O=C(Nc1c2c(cncc2)ccc1)c1c2n(nc1)C(C)=CC(=C)N2,"[-0.541566, 0.559993, -0.41081, 0.198928, 0.009675, 0.02823, 0.072788, -0.346667, 0.072653, -0.18582, -0.153595, -0.078492, -0.181339, -0.310094, 0.295041, 0.047106, -0.308982, 0.007193, 0.24736, -0.397562, -0.32207, 0.305433, -0.5419, -0.345803, 0.287081, 0.091462, 0.0888, 0.114092, 0.110874, 0.113815, 0.133166, 0.125231, 0.144981, 0.139256, 0.137767, 0.154316, 0.154134, 0.155405, 0.329917]"
N#Cc1c2c(c(N)[nH]c1=O)C(c1ccccc1)C(C#N)C(N)=N2,"[-0.50248, 0.320474, -0.268884, 0.265137, -0.272833, 0.456216, -0.635366, -0.432799, 0.540298, -0.590093, -0.001096, 0.043041, -0.146128, -0.080992, -0.097211, -0.080727, -0.150537, -0.128969, 0.299365, -0.429504, 0.481661, -0.609609, -0.485876, 0.327378, 0.349841, 0.343865, 0.081949, 0.110944, 0.110076, 0.105639, 0.107008, 0.110055, 0.147576, 0.348994, 0.363588]"
Clc1n(-c2ccccc2)c(=O)sc1C=NNC(=O)N,"[-0.045752, 0.161729, -0.182349, 0.180742, -0.158965, -0.081015, -0.094358, -0.074907, -0.171639, 0.451815, -0.469933, -0.004373, -0.121699, 0.014077, -0.128933, -0.32124, 0.722553, -0.596658, -0.772541, 0.134498, 0.112002, 0.105901, 0.107777, 0.127041, 0.097043, 0.295673, 0.349259, 0.364251]"
O=C(O)Cc1ccc(S(=O)(=O)Cc2ccsc2)cc1,"[-0.560851, 0.712431, -0.556628, -0.329186, 0.148406, -0.146629, -0.078498, -0.118065, 1.076588, -0.578823, -0.57766, -0.332164, 0.115207, -0.168094, -0.185803, 0.10024, -0.246776, -0.07531, -0.14088, 0.424199, 0.145657, 0.133655, 0.121123, 0.122682, 0.147733, 0.147142, 0.137465, 0.154217, 0.160496, 0.124028, 0.124098]"
O=C1Nc2c(cccc2)/C1=C\c1nnc2c(c1OC)cccc2,"[-0.534603, 0.543024, -0.428029, 0.203046, -0.041285, -0.093447, -0.134174, -0.069959, -0.211292, -0.086775, -0.087512, 0.048181, -0.163551, -0.221871, 0.15675, -0.036766, 0.169072, -0.158917, -0.123469, -0.114318, -0.07771, -0.074146, -0.139896, 0.336142, 0.100359, 0.105497, 0.107413, 0.128823, 0.123844, 0.110622, 0.109018, 0.094091, 0.114311, 0.113787, 0.11065, 0.123089]"
CCN1CCC2(CC1)CC(=O)N(c1ncccn1)c1ccccc12,"[-0.352522, 0.02118, -0.230751, -0.024016, -0.20582, 0.140406, -0.197754, -0.022136, -0.329097, 0.563617, -0.534972, -0.280523, 0.489189, -0.407222, 0.162675, -0.197214, 0.16062, -0.410822, 0.158831, -0.183469, -0.085822, -0.12034, -0.126725, -0.034029, 0.101273, 0.108269, 0.106221, 0.060284, 0.034929, 0.074799, 0.054125, 0.088079, 0.09403, 0.09392, 0.092013, 0.04391, 0.063408, 0.135968, 0.126592, 0.099096, 0.137558, 0.098987, 0.116893, 0.108029, 0.105588, 0.102744]"
CN1CCC(NS(=O)(=O)c2c(Cl)cccc2C(F)(F)F)C1,"[-0.2287, -0.18578, -0.026152, -0.203183, 0.183287, -0.577664, 1.148699, -0.56344, -0.539687, -0.155624, 0.159929, -0.081172, -0.131521, -0.039742, -0.093179, -0.093718, 0.747934, -0.231608, -0.252573, -0.232989, -0.100125, 0.100771, 0.097524, 0.075078, 0.053735, 0.076944, 0.088739, 0.090585, 0.061876, 0.299042, 0.13693, 0.126588, 0.129838, 0.069304, 0.090052]"
Cn1ccsc1=NC(=O)C1(c2ccccc2)CCC1,"[-0.21129, 0.00173, -0.035068, -0.246058, 0.045832, 0.30579, -0.554831, 0.557535, -0.529733, 0.003969, 0.06942, -0.144417, -0.098068, -0.114196, -0.099997, -0.141963, -0.166821, -0.126623, -0.174851, 0.127522, 0.118875, 0.116039, 0.134862, 0.171565, 0.107264, 0.101817, 0.10085, 0.100976, 0.100746, 0.08175, 0.082124, 0.07403, 0.075487, 0.084845, 0.080886]"
N[C@H](Cc1cc(CP(=O)(O)O)cc(-c2ccccc2)c1)C(=O)O,"[-0.689628, 0.062172, -0.222102, 0.132212, -0.222996, 0.158242, -0.485429, 1.38935, -0.829244, -0.696893, -0.694352, -0.209483, 0.072266, 0.057917, -0.145878, -0.101667, -0.10971, -0.100966, -0.146175, -0.211169, 0.619588, -0.566117, -0.550278, 0.308059, 0.302248, 0.080762, 0.112279, 0.10363, 0.120855, 0.168044, 0.165245, 0.451195, 0.461808, 0.117796, 0.112047, 0.11096, 0.108318, 0.110836, 0.111375, 0.12023, 0.424653]"
CCCCN1C=Nc2ccc(NC(C)=O)c(N)c2C1,"[-0.32478, -0.075331, -0.155952, -0.046526, -0.084195, 0.194864, -0.502506, 0.213507, -0.210844, -0.154226, 0.0808, -0.441233, 0.63976, -0.476419, -0.620115, 0.180062, -0.6412, -0.129183, -0.013214, 0.100485, 0.097237, 0.099034, 0.065973, 0.06514, 0.076476, 0.081481, 0.075159, 0.083271, 0.083805, 0.115809, 0.117418, 0.308117, 0.14631, 0.150628, 0.145635, 0.308691, 0.316446, 0.066194, 0.063419]"
CCOc1cc(C#N)cc(Br)c1OC(=O)C(C)OCC,"[-0.364071, 0.114737, -0.210216, 0.193673, -0.24324, 0.083784, 0.28579, -0.440116, -0.17044, 0.033832, -0.055341, 0.128919, -0.277027, 0.563067, -0.478447, 0.114301, -0.393782, -0.29365, 0.111125, -0.361231, 0.119619, 0.116685, 0.119171, 0.070862, 0.065136, 0.14083, 0.143495, 0.075117, 0.126788, 0.121808, 0.126863, 0.045838, 0.046122, 0.115188, 0.108462, 0.116346]"
OCc1ccc(OCc2nc(-c3c(F)cccc3F)cs2)cn1,"[-0.539594, 0.060948, 0.189515, -0.146654, -0.191408, 0.212203, -0.236914, 0.01338, 0.170969, -0.389791, 0.215733, -0.197407, 0.293219, -0.143925, -0.257289, -0.02697, -0.255613, 0.289274, -0.14653, -0.263906, 0.086956, -0.009762, -0.36233, 0.375286, 0.060014, 0.061789, 0.123528, 0.129636, 0.093962, 0.103649, 0.145829, 0.117192, 0.142633, 0.175851, 0.106526]"
CCS(=O)(=O)c1ccc(C)cc1-c1cc(C(=O)OC(C)C)no1,"[-0.306144, -0.258725, 1.085084, -0.595062, -0.564096, -0.144897, -0.071953, -0.143837, 0.189209, -0.381266, -0.171216, 0.03189, 0.204343, -0.292586, 0.066322, 0.577016, -0.503726, -0.297062, 0.303583, -0.402602, -0.409619, -0.194108, -0.043304, 0.11753, 0.120486, 0.103872, 0.143789, 0.12702, 0.127005, 0.122466, 0.12706, 0.123098, 0.131379, 0.127623, 0.171586, 0.04577, 0.12287, 0.12377, 0.118748, 0.120449, 0.127995, 0.120241]"
Clc1c([N+]([O-])=O)c(C2=N/C(=C\c3cnccc3)C(=O)O2)ccc1,"[-0.064494, 0.117279, -0.0197, 0.577085, -0.350798, -0.35416, -0.017942, 0.401026, -0.422335, 0.049039, -0.093604, 0.052966, 0.059813, -0.338176, 0.104521, -0.14399, -0.061015, 0.548164, -0.450755, -0.30343, -0.08552, -0.043902, -0.120354, 0.129435, 0.097493, 0.092113, 0.125602, 0.118746, 0.12922, 0.127723, 0.139949]"
S=C1S/C(=C2\SC(C)=C(C)N2CC)C(=O)N1NC(=O)C,"[-0.385232, 0.153171, 0.004786, -0.286466, 0.148755, 0.028258, -0.016074, -0.340656, 0.132341, -0.383454, -0.025663, 0.004427, -0.348019, 0.440205, -0.501488, -0.002062, -0.347223, 0.633896, -0.557135, -0.482529, 0.129186, 0.136656, 0.128615, 0.134925, 0.144102, 0.137949, 0.100959, 0.08568, 0.125042, 0.109965, 0.110624, 0.310168, 0.155763, 0.158821, 0.161709]"
O=C1c2n(C)ncc2C(=O)C(NC(=O)C)=C1N1CC1,"[-0.426336, 0.356372, -0.031924, 0.238291, -0.258807, -0.309737, 0.014504, -0.168068, 0.39578, -0.407555, 0.095541, -0.395689, 0.640187, -0.518901, -0.488033, -0.030162, -0.185495, -0.1275, -0.128831, 0.134558, 0.127437, 0.135554, 0.136823, 0.293133, 0.156642, 0.153249, 0.154656, 0.104766, 0.116255, 0.10707, 0.116221]"
O=C1N(C2C=C(C#Cc3ncccc3)CCC2)C(=O)c2c1cccc2,"[-0.468443, 0.499545, -0.271555, 0.157161, -0.186967, 0.135585, -0.094953, -0.170181, 0.28483, -0.37037, 0.095754, -0.151482, -0.039242, -0.169529, -0.161223, -0.111731, -0.189138, 0.494242, -0.477231, -0.069004, -0.07583, -0.074666, -0.079032, -0.077758, -0.072314, 0.075802, 0.118269, 0.090327, 0.120115, 0.115355, 0.125784, 0.092725, 0.093737, 0.074968, 0.079753, 0.088329, 0.093973, 0.124468, 0.115042, 0.114997, 0.119888]"
Cc1ccc(CN(Cc2ccco2)C2OC(=O)c3ccccc32)o1,"[-0.403028, 0.268216, -0.282883, -0.24783, 0.183874, -0.097508, -0.210192, -0.098541, 0.197917, -0.261383, -0.202455, 0.025735, -0.152703, 0.245646, -0.324816, 0.578234, -0.504331, -0.116452, -0.06718, -0.10571, -0.065234, -0.109998, 0.013095, -0.195856, 0.136805, 0.129798, 0.125114, 0.142921, 0.133566, 0.089035, 0.092527, 0.10266, 0.080051, 0.149142, 0.139777, 0.110882, 0.053735, 0.11594, 0.111964, 0.10779, 0.111676]"
COc1cc2c(c(OC)c1OC)C(N)CC(C(=O)O)C2,"[-0.132726, -0.22675, 0.166583, -0.297006, 0.091799, -0.150061, 0.129594, -0.174361, -0.13133, 0.011618, -0.210684, -0.134328, 0.199833, -0.722705, -0.183928, -0.108426, 0.670592, -0.582408, -0.545957, -0.173174, 0.102978, 0.090786, 0.08964, 0.132356, 0.10233, 0.09512, 0.095847, 0.096754, 0.089471, 0.102633, 0.049633, 0.276275, 0.28381, 0.091729, 0.090561, 0.102828, 0.426222, 0.093627, 0.091225]"
C=C=Cn1cc(C(=O)O)c(=O)c2cc3c(cc12)OCO3,"[-0.322066, 0.036424, -0.089345, -0.000875, 0.072334, -0.274036, 0.669013, -0.595018, -0.528702, 0.406655, -0.504004, -0.115129, -0.190479, 0.150004, 0.195363, -0.2933, 0.158681, -0.238042, 0.219991, -0.238552, 0.175263, 0.176454, 0.13416, 0.116223, 0.421236, 0.151123, 0.148648, 0.081721, 0.076254]"
Cc1ccc(NC(=O)c2c(N)oc(=O)c3nnsc23)cc1,"[-0.37404, 0.144874, -0.143823, -0.198728, 0.232856, -0.408976, 0.560124, -0.53062, -0.33962, 0.542791, -0.610236, -0.285701, 0.562547, -0.484347, -0.093803, -0.067297, -0.166255, 0.120989, 0.046171, -0.185724, -0.149115, 0.116544, 0.117125, 0.117105, 0.108634, 0.119074, 0.29009, 0.355524, 0.367741, 0.12377, 0.112326]"
Cn1c(=O)c(COc2ccccc2C#N)nc2cc(F)ccc12,"[-0.216925, -0.072011, 0.409901, -0.534871, 0.126346, 0.003556, -0.207518, 0.250368, -0.239388, -0.032412, -0.136794, -0.080338, -0.063264, 0.29563, -0.452512, -0.295861, 0.152943, -0.271406, 0.293346, -0.16144, -0.194376, -0.159047, 0.101079, 0.120611, 0.13365, 0.118478, 0.098429, 0.098438, 0.132628, 0.111489, 0.11659, 0.12068, 0.162066, 0.14719, 0.124749]"
O=c1onc(-c2cnccc2C(F)(F)F)n1-c1ccccc1Cl,"[-0.519986, 0.641694, -0.138307, -0.241123, 0.250331, -0.028142, 0.085301, -0.302899, 0.124538, -0.133542, -0.097342, 0.745802, -0.236521, -0.233246, -0.234717, -0.237554, 0.123349, -0.137714, -0.080479, -0.064006, -0.145635, 0.072307, -0.074022, 0.106515, 0.103624, 0.144883, 0.135167, 0.115764, 0.118496, 0.137466]"
CCOc1c(N(C)C)cc(C)c(N)c1Br,"[-0.359912, 0.11632, -0.264049, 0.123689, 0.052953, -0.119002, -0.222442, -0.222117, -0.22248, 0.051808, -0.350909, 0.195271, -0.638041, -0.1137, -0.090062, 0.114558, 0.11436, 0.112507, 0.048908, 0.043622, 0.073287, 0.100891, 0.102992, 0.078523, 0.111609, 0.087019, 0.115619, 0.114444, 0.124824, 0.109242, 0.3094, 0.300867]"
Cn1cncc1-c1cn(Cc2ccccc2)cc1N,"[-0.221443, 0.025495, 0.056673, -0.423557, -0.106929, 0.07978, -0.15442, -0.128438, 0.032759, -0.067753, 0.079771, -0.144124, -0.088291, -0.112036, -0.092789, -0.160301, -0.262789, 0.193224, -0.657339, 0.119039, 0.113421, 0.107988, 0.113438, 0.120636, 0.123516, 0.101365, 0.091678, 0.101875, 0.103817, 0.103358, 0.103488, 0.107186, 0.132628, 0.313096, 0.295975]"
ClCc1nc(CC(=O)Nc2c(OC)cccc2)sc1,"[-0.191617, -0.078859, 0.209893, -0.407068, 0.230106, -0.323719, 0.595634, -0.563045, -0.435039, 0.111929, 0.177567, -0.198617, -0.131595, -0.230221, -0.079911, -0.125056, -0.167465, 0.07789, -0.27169, 0.119748, 0.125394, 0.134908, 0.154674, 0.322795, 0.097945, 0.09891, 0.113218, 0.119743, 0.109401, 0.108767, 0.124589, 0.170792]"
Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCC(O)Cc1ccccc1,"[-0.405235, 0.392124, -0.468244, 0.398872, 0.177607, -0.384293, -0.376806, -0.38359, -0.397207, 0.555862, -0.559603, -0.346044, 0.548004, -0.552622, -0.422826, -0.023653, 0.239628, -0.572526, -0.267691, 0.112947, -0.156108, -0.090946, -0.115082, -0.092558, -0.169195, 0.122911, 0.144985, 0.14274, 0.126174, 0.110286, 0.120908, 0.110203, 0.112216, 0.115118, 0.125115, 0.11066, 0.121701, 0.319244, 0.293656, 0.084562, 0.087787, 0.024895, 0.360391, 0.105897, 0.101818, 0.10857, 0.100308, 0.101517, 0.101808, 0.105717]"
COC(Cc1cc(Br)cs1)(OC)OC,"[-0.121411, -0.337381, 0.586685, -0.318875, 0.080846, -0.231063, 0.099667, -0.117699, -0.258558, 0.090223, -0.338594, -0.121817, -0.333047, -0.114451, 0.107382, 0.093424, 0.094214, 0.141715, 0.123459, 0.143044, 0.171109, 0.088646, 0.084356, 0.109273, 0.090595, 0.101162, 0.087096]"
O=C1N=C/C(=C(\N)C)C(=O)N1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,"[-0.531999, 0.644463, -0.480561, 0.197333, -0.32373, 0.454013, -0.585416, -0.4307, 0.522805, -0.527566, -0.316511, 0.240146, -0.344467, 0.100597, 0.069029, -0.563661, 0.126032, -0.577349, 0.144627, -0.563874, 0.085595, 0.341039, 0.3512, 0.1594, 0.134201, 0.162777, 0.07101, 0.054521, 0.069281, 0.055392, 0.370558, 0.05779, 0.388857, 0.082297, 0.362873]"
CC(=O)Nc1c(Cl)sc(Cl)c1NC(C)=O,"[-0.484184, 0.64043, -0.585719, -0.41579, 0.084095, -0.042745, -0.015887, 0.085744, -0.042156, -0.015631, 0.08296, -0.422242, 0.639562, -0.483946, -0.586017, 0.138367, 0.161647, 0.155382, 0.321095, 0.329836, 0.154513, 0.16301, 0.137677]"
COC(=O)C1(O)c2ccccc2-c2ccc(Cl)cc21,"[-0.128568, -0.229391, 0.516077, -0.508517, 0.163302, -0.526878, -0.009639, -0.11036, -0.099538, -0.092351, -0.127391, 0.027487, 0.024342, -0.101935, -0.156816, 0.162444, -0.140355, -0.184947, -0.007465, 0.113631, 0.107419, 0.107488, 0.383324, 0.114738, 0.107611, 0.107235, 0.110364, 0.116901, 0.128133, 0.133657]"
CC(=O)Oc1cc(S(=O)(=O)O)c2cc(N)ccc2c1N,"[-0.504609, 0.690428, -0.531845, -0.296666, 0.105977, -0.142345, -0.219928, 1.274901, -0.617568, -0.609237, -0.63559, 0.118289, -0.297383, 0.325359, -0.655878, -0.210018, -0.0971, -0.065074, 0.207914, -0.605607, 0.159889, 0.156706, 0.17013, 0.149253, 0.446092, 0.123536, 0.334415, 0.331106, 0.123539, 0.103023, 0.331312, 0.336979]"
Cc1cc(=O)[nH]c(C)c1C(=O)N1CCC2(CCCN(C(C)C)C2=O)C1,"[-0.384125, 0.22569, -0.366413, 0.562888, -0.611467, -0.380833, 0.318213, -0.413216, -0.280899, 0.508072, -0.546852, -0.184498, -0.017646, -0.191688, 0.031369, -0.160392, -0.148008, -0.017321, -0.216995, 0.214777, -0.39048, -0.390153, 0.464626, -0.562266, -0.069323, 0.136101, 0.12424, 0.133555, 0.145679, 0.328906, 0.147743, 0.138782, 0.137138, 0.071414, 0.077886, 0.093654, 0.087408, 0.084694, 0.074298, 0.08392, 0.079336, 0.08107, 0.060553, 0.059124, 0.113894, 0.119322, 0.10628, 0.107731, 0.119875, 0.114227, 0.081884, 0.098228]"
S1(=O)(=O)c2c(cc(C)c(C(=O)N=C(N)N)c2)C(=O)C1(C)C,"[1.027059, -0.56261, -0.55931, -0.106526, -0.051467, -0.124891, 0.162599, -0.378341, -0.050521, 0.582866, -0.551878, -0.68775, 0.712339, -0.704956, -0.687329, -0.088268, 0.405827, -0.424873, -0.012769, -0.363598, -0.363821, 0.123815, 0.126342, 0.124057, 0.131651, 0.354254, 0.351209, 0.351909, 0.350384, 0.13366, 0.133386, 0.130766, 0.125582, 0.125746, 0.134308, 0.131147]"
Cc1cc(C)c2c(C(=O)CNC(C)C)cn(C)c2c1,"[-0.371896, 0.169623, -0.259938, 0.14741, -0.370036, -0.075823, -0.168461, 0.434745, -0.466704, -0.12807, -0.452913, 0.245812, -0.383712, -0.387248, -0.077205, 0.02741, -0.220429, 0.111618, -0.279263, 0.116428, 0.117231, 0.115108, 0.110864, 0.10923, 0.124357, 0.119893, 0.090653, 0.098653, 0.241467, 0.016666, 0.108966, 0.110828, 0.111169, 0.101277, 0.10794, 0.105964, 0.123918, 0.114651, 0.128746, 0.113206, 0.117865]"
O=C(O)C(c1coc(Br)c1)C1CCCCC1,"[-0.554787, 0.673567, -0.55511, -0.166392, 0.026865, -0.001004, -0.150432, 0.192758, -0.078568, -0.297456, 0.035516, -0.165647, -0.115893, -0.126755, -0.113786, -0.156968, 0.423024, 0.109724, 0.124866, 0.166203, 0.0533, 0.076867, 0.068121, 0.062977, 0.065558, 0.063533, 0.065559, 0.065712, 0.067351, 0.071675, 0.069622]"
O=C(NN=C(c1ccccc1)[C@@H](O)c1ccccc1)C,"[-0.545375, 0.617126, -0.290867, -0.208183, 0.096918, 0.032552, -0.117781, -0.087557, -0.096889, -0.086315, -0.133639, 0.144644, -0.537741, 0.044898, -0.143621, -0.092115, -0.1106, -0.09336, -0.126814, -0.490883, 0.273116, 0.109351, 0.104343, 0.104677, 0.103113, 0.111638, 0.056266, 0.387043, 0.106596, 0.10116, 0.100544, 0.101362, 0.110829, 0.15197, 0.152124, 0.151473]"
O=C(N(C1CCCCC1)C)C(=O)c1c2c([nH]c1C)cccc2,"[-0.537034, 0.388762, -0.143526, 0.123241, -0.178127, -0.115944, -0.124788, -0.11115, -0.188476, -0.22906, 0.34259, -0.450456, -0.249911, 0.008558, 0.160185, -0.331384, 0.297344, -0.410697, -0.198129, -0.102867, -0.122851, -0.130448, 0.064099, 0.072689, 0.085967, 0.065637, 0.066817, 0.066255, 0.065896, 0.067121, 0.065156, 0.075558, 0.076863, 0.107775, 0.10572, 0.118127, 0.334696, 0.151298, 0.137518, 0.134749, 0.120418, 0.102886, 0.104398, 0.114525]"
O=C1C2=C(OC(C)(C)C1)C1(C(O)C(O)C2)C(C(O)(C)C)C1,"[-0.508843, 0.462844, -0.219739, 0.248171, -0.267344, 0.402743, -0.427089, -0.430791, -0.359917, -0.003176, 0.163365, -0.546757, 0.177789, -0.577867, -0.200654, -0.129249, 0.431008, -0.59326, -0.443526, -0.416456, -0.244547, 0.129374, 0.127313, 0.128198, 0.133433, 0.120537, 0.130598, 0.128496, 0.131522, 0.040105, 0.373108, 0.041204, 0.385295, 0.094717, 0.095715, 0.099043, 0.371786, 0.115503, 0.117769, 0.117134, 0.121328, 0.112523, 0.120912, 0.122872, 0.124812]"
CC(=O)OC(C#CCN1CCOCC1)(C(C)C)C(C)C,"[-0.49842, 0.690963, -0.545718, -0.338956, 0.278429, -0.181372, -0.076864, 0.010628, -0.208214, -0.078239, 0.044808, -0.299272, 0.043575, -0.080058, 0.047773, -0.349686, -0.35627, 0.064407, -0.356354, -0.362922, 0.159146, 0.15228, 0.152829, 0.071753, 0.097559, 0.056142, 0.077283, 0.051184, 0.071784, 0.050124, 0.073824, 0.055042, 0.081461, 0.069266, 0.105536, 0.111015, 0.100524, 0.103052, 0.102054, 0.109578, 0.062701, 0.110084, 0.109423, 0.103744, 0.0997, 0.105636, 0.109038]"
Clc1c(Cl)cc2n(COC(CO)CO)c(Cl)nc2c1,"[-0.10681, 0.082251, 0.09533, -0.102777, -0.228609, 0.114749, -0.153948, 0.164554, -0.324734, 0.100031, 0.05181, -0.526238, 0.037169, -0.541271, 0.339888, -0.033017, -0.461136, 0.172875, -0.196626, 0.14858, 0.086404, 0.074102, 0.053774, 0.062978, 0.075118, 0.363878, 0.063151, 0.053591, 0.381433, 0.153502]"
Cc1ccc(C)c(-n2cnc(=O)n2Cc2nnnn2C(C)C)c1,"[-0.373511, 0.170985, -0.156892, -0.127496, 0.076169, -0.37555, 0.082131, -0.025449, 0.215973, -0.49358, 0.600476, -0.527035, -0.134445, -0.105492, 0.216006, -0.303605, -0.090224, -0.140028, 0.042474, 0.199718, -0.394485, -0.393392, -0.240206, 0.120224, 0.124135, 0.121647, 0.11256, 0.114902, 0.125904, 0.118037, 0.129417, 0.137744, 0.098239, 0.150125, 0.036013, 0.132228, 0.121459, 0.132095, 0.132438, 0.123376, 0.117179, 0.129739]"
CC(C)C(C(C)S(=O)(=O)c1ccccc1)N1CCOCC1,"[-0.353926, 0.075771, -0.361805, 0.051527, -0.138154, -0.354406, 1.038768, -0.587057, -0.598672, -0.099289, -0.079967, -0.088892, -0.063387, -0.084356, -0.071774, -0.216609, -0.074988, 0.052847, -0.307487, 0.039498, -0.070908, 0.108505, 0.107673, 0.096321, 0.034134, 0.105342, 0.106198, 0.094875, 0.054817, 0.108216, 0.129423, 0.124443, 0.11437, 0.118124, 0.115717, 0.111495, 0.115381, 0.118045, 0.081158, 0.062267, 0.069914, 0.05116, 0.074292, 0.047545, 0.065234, 0.078616]"
COC(=O)C1(C(F)(F)F)CCN(Cc2ccccc2)C1,"[-0.122807, -0.236712, 0.58233, -0.516619, -0.17652, 0.744456, -0.234728, -0.255344, -0.2581, -0.165997, -0.018608, -0.18684, -0.083068, 0.087115, -0.138365, -0.097968, -0.112169, -0.091465, -0.158097, -0.049628, 0.10796, 0.108697, 0.11563, 0.106801, 0.103505, 0.062518, 0.064157, 0.055242, 0.083498, 0.101749, 0.103467, 0.100988, 0.099427, 0.104772, 0.091713, 0.079011]"
CN(C)CC12CC3CC(CC(C3)C1Br)C2,"[-0.227647, -0.108212, -0.226482, -0.08333, 0.106828, -0.214614, 0.046447, -0.191543, 0.03978, -0.186045, 0.005893, -0.188843, 0.031686, -0.234082, -0.211467, 0.095188, 0.073898, 0.097634, 0.074508, 0.092278, 0.097988, 0.059376, 0.049015, 0.076513, 0.077172, 0.05117, 0.072902, 0.070392, 0.050253, 0.080459, 0.074744, 0.060484, 0.077881, 0.069199, 0.081403, 0.077037, 0.082138]"
COc1ccc(OC)c2c1CCC1NCCOC21,"[-0.128099, -0.212609, 0.17658, -0.217428, -0.23325, 0.199201, -0.208453, -0.129215, -0.105997, -0.004401, -0.148222, -0.173053, 0.101379, -0.471656, -0.026823, 0.042478, -0.29616, 0.131678, 0.092173, 0.104902, 0.091696, 0.114851, 0.117655, 0.094617, 0.104156, 0.092768, 0.081796, 0.082644, 0.078171, 0.075008, 0.048248, 0.247798, 0.073286, 0.046493, 0.07046, 0.048119, 0.039209]"
O=C(Nc1nnc(C(F)(F)F)s1)c1c(F)cccc1F,"[-0.450507, 0.596519, -0.408666, 0.319682, -0.238082, -0.130722, -0.086073, 0.767309, -0.245804, -0.246775, -0.222491, 0.060169, -0.310491, 0.317381, -0.137152, -0.249828, -0.012464, -0.246729, 0.307909, -0.139363, 0.333525, 0.152026, 0.12294, 0.147688]"
COC(CNC(=O)N1CCN(C(C)C(F)(F)F)CC1)C(C)C,"[-0.133489, -0.276304, 0.12477, -0.028222, -0.457577, 0.614607, -0.608054, -0.256389, -0.029701, -0.04523, -0.224655, -0.03091, -0.379989, 0.734481, -0.245714, -0.256828, -0.262774, -0.046472, -0.040782, 0.0625, -0.356764, -0.364415, 0.078973, 0.099038, 0.078133, 0.041553, 0.084219, 0.084446, 0.28156, 0.070358, 0.079657, 0.078918, 0.062501, 0.097569, 0.128852, 0.119414, 0.127629, 0.085767, 0.070764, 0.098815, 0.064777, 0.048836, 0.101243, 0.104993, 0.101517, 0.105052, 0.106016, 0.107308]"
[S+]1(O)C(C2=CC(C)(C)Oc3c2cc([N+]([O-])=O)cc3)CCC1,"[0.659129, -0.504073, -0.095833, 0.02687, -0.196843, 0.395051, -0.433353, -0.42567, -0.247008, 0.282565, -0.066857, -0.174401, 0.028984, 0.586735, -0.357562, -0.421581, -0.072134, -0.185556, -0.148486, -0.113168, -0.238217, 0.420534, 0.142524, 0.134045, 0.140037, 0.140188, 0.130043, 0.140283, 0.135086, 0.129576, 0.122908, 0.142664, 0.150206, 0.108265, 0.110883, 0.095494, 0.123158, 0.162214, 0.173299]"
S1(=O)(=O)N=C2SC(C)=C(C(=O)OCC)N2CC1,"[1.227066, -0.587402, -0.594948, -0.592142, 0.333211, 0.037524, 0.063232, -0.360343, -0.067891, 0.562384, -0.523115, -0.267416, 0.117681, -0.362876, -0.100729, 0.014831, -0.343477, 0.134014, 0.136758, 0.137903, 0.072375, 0.072758, 0.118197, 0.119206, 0.117267, 0.097198, 0.118948, 0.153998, 0.165789]"
O=C(O)c1cnc(-n2ccnc2)c(Br)c1,"[-0.515339, 0.647546, -0.523666, -0.117746, 0.113063, -0.336825, 0.288657, -0.058548, -0.113805, -0.030193, -0.38515, 0.121126, 0.0015, -0.047911, -0.086006, 0.411083, 0.116893, 0.132232, 0.125367, 0.121169, 0.136555]"
CCCCN(C)C(=O)CSc1cc(C)nc(C)c1C#N,"[-0.328141, -0.071221, -0.152948, -0.0329, -0.121958, -0.22721, 0.507117, -0.563484, -0.27692, 0.003219, 0.085765, -0.270419, 0.361658, -0.411361, -0.440248, 0.331895, -0.414161, -0.126054, 0.290674, -0.438821, 0.097621, 0.099993, 0.097073, 0.063701, 0.068354, 0.081004, 0.072007, 0.084437, 0.072908, 0.100032, 0.123857, 0.101621, 0.141809, 0.125242, 0.139267, 0.134795, 0.136117, 0.13553, 0.1418, 0.13794, 0.140411]"
CCc1ccc(C(=O)Nc2nc(C3=CC(C(N)=O)=NC3)cs2)cc1,"[-0.316201, -0.126124, 0.125082, -0.151844, -0.088276, -0.064198, 0.538165, -0.504943, -0.407349, 0.329777, -0.449525, 0.179723, 0.061268, -0.228232, 0.136834, 0.574161, -0.680367, -0.573413, -0.366775, -0.058698, -0.268325, 0.079775, -0.107237, -0.150505, 0.102017, 0.102642, 0.102541, 0.081937, 0.082183, 0.114686, 0.114752, 0.326694, 0.145704, 0.360882, 0.334719, 0.125888, 0.125702, 0.171174, 0.110605, 0.115103]"
Cc1ccnc(NC(NC(=O)C(C)C)(C(F)(F)F)C(F)(F)F)c1,"[-0.375274, 0.224394, -0.259056, 0.11573, -0.392453, 0.388647, -0.439818, 0.079016, -0.493332, 0.552882, -0.515353, -0.002998, -0.346271, -0.347773, 0.698548, -0.218953, -0.22528, -0.239089, 0.700458, -0.224391, -0.221124, -0.231544, -0.315597, 0.126445, 0.124649, 0.119754, 0.121833, 0.088928, 0.306443, 0.319675, 0.075275, 0.114443, 0.105272, 0.118762, 0.109008, 0.113973, 0.111079, 0.133091]"
O=S(=O)(O)Nc1ccc(OCc2ccccc2)nc1,"[-0.577651, 1.395256, -0.562813, -0.630228, -0.574903, 0.172675, -0.118716, -0.228966, 0.400813, -0.253973, 0.028575, 0.072218, -0.155377, -0.092686, -0.108754, -0.092264, -0.144178, -0.412, -0.001593, 0.471654, 0.346139, 0.136011, 0.143273, 0.078263, 0.076683, 0.110283, 0.102884, 0.101033, 0.102041, 0.111102, 0.105199]"
Cc1nn2c(S(=O)(=O)N3CCCCCC3)c(C)nc2s1,"[-0.398788, 0.234923, -0.241096, 0.123294, -0.227687, 1.113044, -0.563719, -0.55339, -0.307345, -0.004458, -0.145412, -0.128672, -0.121891, -0.134687, -0.011723, 0.272274, -0.394911, -0.455027, 0.201589, 0.023896, 0.152437, 0.158229, 0.152334, 0.072631, 0.069291, 0.070904, 0.073709, 0.065398, 0.064465, 0.058961, 0.066975, 0.078268, 0.082297, 0.061002, 0.08044, 0.137802, 0.139932, 0.134712]"
Cc1c(C(CC(=O)O)C(C)(C)C)c2ccccc2n1C,"[-0.38215, 0.139319, -0.134463, -0.008276, -0.311673, 0.709503, -0.570072, -0.562831, 0.235985, -0.383943, -0.384723, -0.387248, -0.03558, -0.12675, -0.136057, -0.117752, -0.197737, 0.098868, -0.039879, -0.210149, 0.129833, 0.122893, 0.124089, 0.065615, 0.134461, 0.111824, 0.417663, 0.105736, 0.100215, 0.112623, 0.107174, 0.105904, 0.106514, 0.11021, 0.102026, 0.110564, 0.10018, 0.096669, 0.099532, 0.107884, 0.10358, 0.106677, 0.123742]"
Cc1cnoc1C(=O)OCC(=O)N(C)C1CCCc2ccccc21,"[-0.35646, 0.090974, -0.04796, -0.182739, -0.031068, -0.013788, 0.552297, -0.509574, -0.239938, -0.061314, 0.476583, -0.549995, -0.154691, -0.230368, 0.087893, -0.177105, -0.117549, -0.165239, 0.072787, -0.16227, -0.102096, -0.110122, -0.130938, -0.012655, 0.133423, 0.129685, 0.133583, 0.152369, 0.105761, 0.111788, 0.121059, 0.102872, 0.106602, 0.075689, 0.087644, 0.081056, 0.077747, 0.074143, 0.08442, 0.080843, 0.106969, 0.102024, 0.103669, 0.103989]"
O=C1C=CC(=C)[C@@H]2[C@H]1[C@H](Cc1ccc(O)cc1)CC2,"[-0.484902, 0.47441, -0.236843, -0.053375, 0.116049, -0.376567, -0.022261, -0.155713, 0.040227, -0.211669, 0.078813, -0.131773, -0.227262, 0.316387, -0.509852, -0.259389, -0.123961, -0.158853, -0.149699, 0.132078, 0.113516, 0.14195, 0.138833, 0.066471, 0.09559, 0.057026, 0.087372, 0.085801, 0.108472, 0.129201, 0.39423, 0.123011, 0.105168, 0.07338, 0.076089, 0.070429, 0.077617]"
Cn1cc(Br)c(-c2nc3ccccc3o2)n1,"[-0.261712, 0.245584, -0.141955, -0.024218, -0.063292, 0.025301, 0.37279, -0.440374, 0.130986, -0.15218, -0.114533, -0.090449, -0.190723, 0.185665, -0.219911, -0.301713, 0.133158, 0.132813, 0.139561, 0.154427, 0.130147, 0.109101, 0.106274, 0.135252]"
COC(=O)c1sc(OC)cc1OC(=O)c1ccco1,"[-0.120124, -0.266765, 0.585114, -0.525845, -0.292247, 0.020462, 0.217151, -0.145218, -0.136452, -0.373503, 0.3118, -0.232562, 0.543599, -0.479916, 0.028707, -0.14585, -0.199761, 0.067594, -0.108051, 0.099123, 0.099101, 0.107148, 0.117722, 0.108593, 0.107843, 0.17565, 0.15525, 0.150672, 0.130765]"
Cc1ccc(CN2CC3CC(c4cccs4)N4CCCC34C2=O)o1,"[-0.405771, 0.279722, -0.287282, -0.2431, 0.179392, -0.084511, -0.181174, -0.051852, -0.041346, -0.207386, 0.110167, -0.015141, -0.172489, -0.122132, -0.197531, 0.064091, -0.261409, -0.01775, -0.131475, -0.173516, 0.089213, 0.442042, -0.533871, -0.219797, 0.138741, 0.127143, 0.133256, 0.149899, 0.151711, 0.100358, 0.103332, 0.075313, 0.068537, 0.074661, 0.088236, 0.092974, 0.04786, 0.124655, 0.125513, 0.150152, 0.053498, 0.048994, 0.079711, 0.077327, 0.082671, 0.088365]"
CC(C)c1cc(C(=O)N2CCCS2(=O)=O)n(C)n1,"[-0.355263, 0.082944, -0.355733, 0.159278, -0.309848, -0.03157, 0.51024, -0.522324, -0.333523, -0.009285, -0.125378, -0.306575, 1.20732, -0.566914, -0.565551, 0.212762, -0.256585, -0.347712, 0.104964, 0.107341, 0.10117, 0.060963, 0.103356, 0.107407, 0.105419, 0.150506, 0.094301, 0.075058, 0.097432, 0.110092, 0.161216, 0.150022, 0.120421, 0.130734, 0.133314]"
Nc1nnn(Cc2ccccc2Br)n1,"[-0.666504, 0.483852, -0.3659, -0.134892, 0.265752, -0.097502, 0.034835, -0.122045, -0.092019, -0.072578, -0.140135, 0.071832, -0.119023, -0.443406, 0.343021, 0.353619, 0.118545, 0.117273, 0.112867, 0.112576, 0.114793, 0.125041]"
O=C(c1c2c(c(O)cc1)OCC(CO)N2)c1ccccc1,"[-0.496992, 0.402239, -0.184626, 0.169961, 0.011406, 0.259464, -0.465461, -0.291287, -0.075119, -0.219956, 0.002517, 0.101675, 0.066914, -0.550947, -0.371223, -0.004177, -0.123779, -0.093373, -0.103106, -0.091907, -0.123809, 0.40219, 0.128442, 0.100776, 0.095337, 0.070543, 0.058879, 0.052226, 0.059032, 0.385504, 0.292338, 0.108378, 0.105664, 0.104124, 0.104285, 0.113867]"
CN1CC(C(=O)NC2CCCC2)C2(COc3ccc(F)cc3C2=O)C1,"[-0.229853, -0.166622, -0.049067, -0.166281, 0.539051, -0.5658, -0.457063, 0.188162, -0.180003, -0.118029, -0.118495, -0.182089, -0.028798, 0.011487, -0.232959, 0.243416, -0.175828, -0.171402, 0.27296, -0.165199, -0.207662, -0.14078, 0.40348, -0.454573, -0.070388, 0.099523, 0.098935, 0.080243, 0.09095, 0.067584, 0.094968, 0.287554, 0.05877, 0.079473, 0.076459, 0.065453, 0.06438, 0.066667, 0.066299, 0.076632, 0.077612, 0.073241, 0.100914, 0.142566, 0.143087, 0.14993, 0.077043, 0.084052]"
O=C1C(C#N)=C[C@]2(C)C3=CC(=O)C[C@@H](O)[C@]3(C)CC[C@H]2C1(C)C,"[-0.4346, 0.404523, -0.086057, 0.294976, -0.435438, -0.037753, 0.114268, -0.369302, 0.096752, -0.319142, 0.512431, -0.503939, -0.341615, 0.211868, -0.550674, 0.091908, -0.367723, -0.172541, -0.153455, -0.069055, 0.098334, -0.371398, -0.378734, 0.122995, 0.130852, 0.121347, 0.124998, 0.134343, 0.130853, 0.125103, 0.02839, 0.376899, 0.11325, 0.121426, 0.114786, 0.080528, 0.092205, 0.090186, 0.078085, 0.065121, 0.121594, 0.124803, 0.115885, 0.112985, 0.121436, 0.118295]"
NCCC(O)CNc1cc(Cl)ccc1Cl,"[-0.708292, 0.085865, -0.212892, 0.214212, -0.568516, -0.060018, -0.370447, 0.200209, -0.277097, 0.174407, -0.13846, -0.199792, -0.118962, 0.027569, -0.121245, 0.2859, 0.279852, 0.036698, 0.053302, 0.082399, 0.086843, 0.035025, 0.379806, 0.094696, 0.079773, 0.265317, 0.133792, 0.13062, 0.129436]"
CCCn1cc(Br)cc1C(=O)NC1(C#N)CCC1,"[-0.321088, -0.103466, -0.026796, 0.047301, -0.113699, 0.0306, -0.108779, -0.254164, -0.039987, 0.509837, -0.524113, -0.4616, 0.273413, 0.249668, -0.432674, -0.209328, -0.122801, -0.206783, 0.103816, 0.105944, 0.103085, 0.077959, 0.077807, 0.087694, 0.086214, 0.130542, 0.149867, 0.300274, 0.114127, 0.099754, 0.085578, 0.079069, 0.113062, 0.099667]"
CC(C)N=C(Cc1ccc2ccccc2c1)NC(C)C,"[-0.3848, 0.264333, -0.383624, -0.551235, 0.397904, -0.274652, 0.127338, -0.140184, -0.136309, 0.065769, -0.145617, -0.105215, -0.096269, -0.152836, 0.07248, -0.207451, -0.447867, 0.24925, -0.399056, -0.386546, 0.11144, 0.104639, 0.105929, 0.013648, 0.103549, 0.106108, 0.10806, 0.112144, 0.117274, 0.10935, 0.108364, 0.10673, 0.106045, 0.103522, 0.109503, 0.111709, 0.280434, 0.039193, 0.11216, 0.114799, 0.11048, 0.113071, 0.111644, 0.114789]"
O=C(N1[C@H](C(=O)NCCc2ccccc2)CCC1)C1=CCCC1,"[-0.543828, 0.486131, -0.197184, 0.009257, 0.517978, -0.566657, -0.42469, 0.040669, -0.215452, 0.11103, -0.156293, -0.090684, -0.121616, -0.097329, -0.161234, -0.157418, -0.13259, -0.014213, -0.040023, -0.134571, -0.11154, -0.115086, -0.142249, 0.067324, 0.301864, 0.074376, 0.058869, 0.101473, 0.089337, 0.110146, 0.10041, 0.101102, 0.100265, 0.104183, 0.094832, 0.091271, 0.084606, 0.083066, 0.064165, 0.063099, 0.118768, 0.072483, 0.072536, 0.071649, 0.069965, 0.077539, 0.084263]"
CN(C)C=Nc1nc(=O)n([C@H]2CC[C@@H](CO)O2)cc1F,"[-0.24265, 0.049282, -0.22823, 0.233704, -0.491424, 0.358168, -0.569583, 0.633373, -0.624976, -0.188748, 0.305384, -0.205151, -0.189411, 0.178164, 0.04877, -0.557915, -0.353141, -0.038642, 0.085365, -0.134683, 0.117427, 0.128374, 0.114745, 0.1178, 0.116338, 0.121939, 0.092035, 0.06603, 0.105696, 0.100703, 0.083649, 0.098401, 0.040274, 0.068453, 0.057635, 0.380732, 0.122116]"
O=c1cc(O)[nH]c2c1SC(Nc1ccccc1)N2,"[-0.578734, 0.45606, -0.497481, 0.47542, -0.509936, -0.391754, 0.354895, -0.277479, -0.117231, 0.286936, -0.443039, 0.24262, -0.219552, -0.065796, -0.149513, -0.076719, -0.214499, -0.432167, 0.165748, 0.423703, 0.354001, 0.065711, 0.28988, 0.112353, 0.101096, 0.103388, 0.105448, 0.118964, 0.317677]"
O=c1n2c(ncc2C)n(C)c(=O)n1CCCC[C@H](O)C,"[-0.5173, 0.624966, -0.233764, 0.384246, -0.462533, -0.10595, 0.179553, -0.384948, -0.161343, -0.193787, 0.585968, -0.545567, -0.282242, -0.004617, -0.154304, -0.111108, -0.21591, 0.307104, -0.593062, -0.392472, 0.1341, 0.136605, 0.12928, 0.129288, 0.118374, 0.132066, 0.119322, 0.092908, 0.088309, 0.081689, 0.083873, 0.071759, 0.074895, 0.084764, 0.077188, 0.010917, 0.370434, 0.11146, 0.114759, 0.115079]"
CC(Cn1c(=O)oc2ccccc12)NC(=O)C1CCCO1,"[-0.392572, 0.195607, -0.07108, -0.177543, 0.641782, -0.538237, -0.269481, 0.177765, -0.188463, -0.103827, -0.108436, -0.169603, 0.073152, -0.438629, 0.497901, -0.565161, 0.084794, -0.172136, -0.154129, 0.073023, -0.318159, 0.113669, 0.123899, 0.115203, 0.070808, 0.101333, 0.096185, 0.142921, 0.106798, 0.110218, 0.12371, 0.291139, 0.075407, 0.086111, 0.097445, 0.086561, 0.082115, 0.043569, 0.056343]"
N#Cc1cn(CC2(c3ccc(F)cc3)CC2)c(=O)[nH]c1=O,"[-0.4411, 0.301887, -0.191187, 0.098837, -0.128094, -0.070305, 0.087962, 0.028662, -0.109489, -0.227894, 0.298452, -0.166045, -0.229715, -0.107219, -0.252868, -0.254285, 0.645041, -0.548573, -0.488363, 0.562452, -0.514299, 0.141483, 0.111282, 0.0989, 0.108868, 0.142426, 0.14156, 0.118325, 0.121839, 0.119884, 0.124166, 0.109588, 0.367822]"
COCc1c(N)c(=O)n(C2CCCCCC2)n1C,"[-0.135402, -0.246807, 0.031343, -0.020715, 0.041326, -0.610163, 0.390613, -0.555335, -0.13702, 0.123964, -0.194167, -0.110422, -0.116205, -0.126352, -0.120549, -0.171797, -0.030558, -0.248257, 0.079122, 0.078514, 0.102996, 0.062665, 0.068855, 0.312919, 0.31337, 0.056422, 0.073618, 0.080642, 0.065052, 0.06047, 0.062, 0.072799, 0.060097, 0.064323, 0.071675, 0.066325, 0.076094, 0.079721, 0.102377, 0.105969, 0.120479]"
Clc1sn(CCC(=O)OC)c(=O)c1Cl,"[0.011509, 0.009722, 0.123116, -0.177328, 0.010314, -0.317913, 0.633933, -0.532135, -0.263835, -0.129586, 0.460978, -0.515374, -0.078143, -0.028105, 0.105268, 0.09648, 0.139977, 0.132751, 0.102042, 0.112548, 0.103783]"
Cc1cnc(N2CCC3(CC2)CC3CNC(=O)N(C)C)nc1,"[-0.359706, 0.009887, 0.08725, -0.462108, 0.461675, -0.172831, -0.007843, -0.189805, 0.128572, -0.195962, -0.006606, -0.302282, -0.101718, 0.033795, -0.462026, 0.612994, -0.602001, -0.18414, -0.2131, -0.212731, -0.453925, 0.093792, 0.116775, 0.115236, 0.114278, 0.087298, 0.062374, 0.077342, 0.094567, 0.087937, 0.079763, 0.096243, 0.062806, 0.070108, 0.12214, 0.107615, 0.080944, 0.077019, 0.065891, 0.285311, 0.10004, 0.089986, 0.110436, 0.091521, 0.116871, 0.096786, 0.089535]"
CNC(=O)c1c(C)n[nH]c1S(=O)(=O)Nc1ccc(F)cc1,"[-0.15991, -0.368461, 0.534807, -0.559195, -0.195279, 0.251507, -0.388671, -0.288511, -0.096902, -0.063936, 1.154064, -0.557228, -0.530083, -0.541237, 0.224436, -0.157847, -0.207287, 0.284577, -0.168209, -0.21115, -0.163525, 0.095357, 0.102171, 0.111781, 0.290279, 0.139555, 0.135114, 0.132848, 0.31337, 0.339871, 0.128984, 0.1468, 0.145598, 0.126309]"
OC(c1nc(-c2ccccc2)n[nH]1)C1CC(O)C(O)CC1,"[-0.5462, 0.148747, 0.264276, -0.487432, 0.278496, 0.018841, -0.119882, -0.095028, -0.099165, -0.097571, -0.114452, -0.324344, -0.161078, -0.010519, -0.232651, 0.179026, -0.582639, 0.196206, -0.583258, -0.177958, -0.164147, 0.383063, 0.067151, 0.107021, 0.106197, 0.102934, 0.106657, 0.10756, 0.317921, 0.068198, 0.087994, 0.085233, 0.03758, 0.380076, 0.037804, 0.377353, 0.08805, 0.085739, 0.081144, 0.083056]"
N[C@@H](CC[P@@](=O)(O)[C@H](CC(=O)O)C(F)(F)F)C(=O)O,"[-0.711214, 0.084657, -0.126846, -0.423293, 1.164334, -0.781915, -0.64185, -0.415228, -0.256744, 0.717314, -0.569345, -0.558854, 0.787201, -0.241115, -0.245974, -0.259048, 0.649337, -0.554949, -0.549993, 0.303727, 0.311841, 0.068635, 0.090792, 0.09727, 0.140428, 0.14638, 0.451151, 0.16183, 0.152839, 0.139155, 0.436491, 0.432985]"
CN(C)Cc1nc(CC#N)sc1C(F)(F)F,"[-0.224646, -0.113541, -0.2305, -0.093212, 0.232353, -0.389542, 0.210052, -0.214672, 0.333826, -0.448947, 0.106287, -0.298669, 0.798354, -0.252778, -0.234307, -0.254703, 0.099654, 0.077679, 0.101724, 0.102829, 0.077988, 0.098824, 0.077402, 0.098811, 0.173608, 0.166125]"
NCC(CCC(=O)O)c1ccc(Br)o1,"[-0.688165, 0.044805, -0.082445, -0.133752, -0.285241, 0.709406, -0.56945, -0.566099, 0.199062, -0.247107, -0.232704, 0.179307, -0.077424, -0.181945, 0.281368, 0.276987, 0.064325, 0.06791, 0.084181, 0.080802, 0.084134, 0.125841, 0.126421, 0.420965, 0.157607, 0.161209]"
S1(=O)(=O)[C@H]2N(C(=O)[C@@H]2OC)c2c(-c3ccccc3)occ2C1,"[1.100371, -0.579831, -0.5904, -0.109813, -0.161249, 0.452638, -0.446651, 0.049241, -0.226474, -0.133862, 0.011346, 0.103335, 0.033183, -0.125581, -0.092259, -0.100892, -0.092892, -0.124022, -0.134185, -0.014919, -0.034934, -0.298834, 0.139564, 0.09672, 0.109803, 0.093472, 0.094129, 0.107704, 0.105176, 0.104581, 0.109384, 0.098929, 0.131419, 0.166825, 0.158978]"
O=[N+]([O-])c1cc(-c2ccccc2)ccc1OP(=O)(O)O,"[-0.409084, 0.61719, -0.406204, -0.043541, -0.13762, 0.058228, 0.056232, -0.144581, -0.096052, -0.107147, -0.094661, -0.144948, -0.063818, -0.199116, 0.299386, -0.478752, 1.579269, -0.815355, -0.69547, -0.685679, 0.133788, 0.111894, 0.11328, 0.112154, 0.111803, 0.116247, 0.130699, 0.154092, 0.45062, 0.477148]"
Cn1c(=O)n(C)c2cc(-c3nc4c([nH]3)CCCNC4=O)ccc12,"[-0.200575, -0.118369, 0.53519, -0.584116, -0.129414, -0.19682, 0.092193, -0.220322, -0.002502, 0.290155, -0.428437, -0.042503, 0.155192, -0.331476, -0.182639, -0.142158, 0.022508, -0.43295, 0.5271, -0.595453, -0.113489, -0.174095, 0.088445, 0.111598, 0.128017, 0.111644, 0.108944, 0.10737, 0.127703, 0.117972, 0.316522, 0.093679, 0.098272, 0.085213, 0.080956, 0.063643, 0.080956, 0.310606, 0.11526, 0.126181]"
O=C(c1c(O)cc(O)cc1O)/C=C/c1ccccc1,"[-0.5038, 0.472648, -0.340183, 0.400554, -0.486254, -0.443352, 0.406362, -0.489634, -0.440186, 0.371115, -0.462111, -0.19969, -0.095174, 0.099239, -0.140375, -0.096851, -0.10631, -0.095469, -0.144872, 0.385242, 0.156348, 0.416278, 0.156823, 0.406311, 0.125653, 0.113066, 0.1085, 0.106421, 0.104485, 0.104743, 0.110474]"
O=c1cc(CO)oc(C(Nc2ccccc2F)c2ccccn2)c1O,"[-0.508918, 0.385388, -0.362094, 0.261437, 0.034245, -0.517655, -0.169774, 0.105403, 0.035924, -0.402964, 0.118721, -0.170521, -0.104417, -0.108252, -0.224394, 0.190569, -0.152297, 0.195738, -0.172083, -0.028699, -0.152878, 0.103118, -0.366939, 0.075413, -0.436183, 0.166748, 0.101022, 0.080807, 0.376306, 0.09614, 0.259157, 0.117391, 0.107711, 0.106475, 0.137744, 0.11362, 0.110478, 0.119688, 0.084903, 0.393922]"
CN(C)C(=O)CSc1nnc2c3ccccc3nc(C(C)(C)C)n12,"[-0.227926, -0.086917, -0.220313, 0.516922, -0.549833, -0.281452, 0.009463, 0.185177, -0.271715, -0.288859, 0.239089, -0.052262, -0.101772, -0.09341, -0.084802, -0.15439, 0.199836, -0.395836, 0.32343, 0.199923, -0.386499, -0.377717, -0.382688, -0.128486, 0.111916, 0.102016, 0.119784, 0.103524, 0.118411, 0.100364, 0.136806, 0.139032, 0.115844, 0.113506, 0.111061, 0.12252, 0.1244, 0.104443, 0.118496, 0.117798, 0.107803, 0.104799, 0.094002, 0.124432, 0.120084]"
OCc1c(-c2ccncc2)nc2sc(Cc3cccs3)nn12,"[-0.513205, 0.090899, -0.013414, 0.077147, 0.095323, -0.178166, 0.094904, -0.363824, 0.090084, -0.178064, -0.437989, 0.195733, 0.02315, 0.181755, -0.207359, 0.024306, -0.179576, -0.115152, -0.18767, 0.057705, -0.26252, 0.086221, 0.36895, 0.084298, 0.064369, 0.120228, 0.082556, 0.083104, 0.120267, 0.138753, 0.14046, 0.13369, 0.12854, 0.154495]"
Cc1ccc(-c2nnc(S(=O)C(C)C(=O)NC(C)(C)C)n2C)cc1,"[-0.379613, 0.170769, -0.158526, -0.107124, 0.00332, 0.214971, -0.298071, -0.254929, 0.079504, 0.546387, -0.551246, -0.163217, -0.327253, 0.550755, -0.583318, -0.468168, 0.397445, -0.417767, -0.414091, -0.419229, 0.003601, -0.214008, -0.1201, -0.156381, 0.120254, 0.120635, 0.12334, 0.11464, 0.116877, 0.097935, 0.129111, 0.130859, 0.120206, 0.3103, 0.117612, 0.125196, 0.119292, 0.127792, 0.118227, 0.122074, 0.12242, 0.102893, 0.12473, 0.132366, 0.122641, 0.117877, 0.113296, 0.115717]"
COc1cc(OC)c2c(c1)C(N(C)C)CC(C)N2,"[-0.127702, -0.219769, 0.261562, -0.383098, 0.184943, -0.202176, -0.124609, 0.053481, -0.012224, -0.2912, 0.096969, -0.14841, -0.226849, -0.221439, -0.241817, 0.221872, -0.400096, -0.433735, 0.105651, 0.092397, 0.091106, 0.119628, 0.106241, 0.095568, 0.096844, 0.117598, 0.04947, 0.073197, 0.09416, 0.098233, 0.094984, 0.099353, 0.070663, 0.089546, 0.086502, 0.037979, 0.11384, 0.110394, 0.11369, 0.257252]"
Cc1ccc(Nc2nc(NCC(C)O)nc3[nH]nnc23)cc1,"[-0.376265, 0.153686, -0.150734, -0.154841, 0.206257, -0.370211, 0.405299, -0.574527, 0.554475, -0.388497, -0.055655, 0.273634, -0.417356, -0.575739, -0.59119, 0.336351, -0.222366, -0.10486, -0.202719, -0.11842, -0.183418, -0.148589, 0.117193, 0.117352, 0.118939, 0.109922, 0.11814, 0.312512, 0.302471, 0.085161, 0.068299, 0.05185, 0.12336, 0.115872, 0.119423, 0.381935, 0.334109, 0.120935, 0.108214]"
Cn1cc(CN2CCCC3(CCN3S(C)(=O)=O)C2)cn1,"[-0.251755, 0.221662, -0.150215, -0.029724, -0.044854, -0.200429, -0.032457, -0.147591, -0.206505, 0.249202, -0.234044, 0.011489, -0.399775, 1.226999, -0.529761, -0.607946, -0.605741, -0.123486, -0.076503, -0.352926, 0.120207, 0.127903, 0.121923, 0.131588, 0.075456, 0.05468, 0.063367, 0.063475, 0.070139, 0.086244, 0.091543, 0.090506, 0.108011, 0.098304, 0.08268, 0.072961, 0.180998, 0.188535, 0.181564, 0.070813, 0.08152, 0.121943]"
N=C(N)C1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1,"[-0.757861, 0.505801, -0.699948, 0.00758, 0.093612, -0.102987, -0.107867, 0.761756, -0.255662, -0.246577, -0.247902, -0.085674, -0.111923, 0.764078, -0.249651, -0.256186, -0.248004, -0.123912, -0.227106, -0.246824, 0.303049, 0.33684, 0.331668, 0.123698, 0.126648, 0.123921, 0.123537, 0.123719, 0.120872, 0.121308]"
O=S(=O)(c1cc(F)ccc1F)n1cc(Br)cn1,"[-0.509702, 1.142342, -0.533554, -0.204654, -0.176666, 0.293361, -0.152842, -0.14793, -0.178125, 0.301882, -0.133096, -0.052416, -0.071525, -0.00244, -0.073231, -0.025969, -0.254998, 0.16284, 0.156442, 0.161873, 0.154907, 0.1435]"
Cc1c(Cn2ncc(N(C)CCc3ccccc3)cc2=O)cnn1C,"[-0.378434, 0.121559, -0.115924, -0.052581, 0.034779, -0.19384, -0.083895, 0.201891, -0.088187, -0.230487, -0.028438, -0.200274, 0.108474, -0.160779, -0.093489, -0.110025, -0.09473, -0.157285, -0.384846, 0.468795, -0.572642, -0.058719, -0.359749, 0.157698, -0.241683, 0.123639, 0.128274, 0.126301, 0.096998, 0.10363, 0.103929, 0.1091, 0.122873, 0.10185, 0.077294, 0.079966, 0.091814, 0.092254, 0.106433, 0.100589, 0.101185, 0.105798, 0.110752, 0.14279, 0.126521, 0.115443, 0.13251, 0.112867]"
ClC1=NN(Cc2nc3c([nH]2)N(C)C(=O)C(C)C3=O)C(=O)CC1,"[-0.130091, 0.277329, -0.300577, -0.020809, -0.130333, 0.315731, -0.403395, -0.093305, 0.252306, -0.356153, -0.125885, -0.214429, 0.512409, -0.518793, -0.171301, -0.324788, 0.412317, -0.483021, 0.505557, -0.507991, -0.238123, -0.19672, 0.113681, 0.13495, 0.31023, 0.111303, 0.117809, 0.137535, 0.124835, 0.113739, 0.121907, 0.128465, 0.133463, 0.136359, 0.126061, 0.129725]"
COCC(C)(N)c1cc(OC)c(OC)c(OC)c1,"[-0.138749, -0.234694, -2.6e-05, 0.285171, -0.39674, -0.714884, 0.053793, -0.302658, 0.182485, -0.198662, -0.128503, -0.003932, -0.21443, -0.142095, 0.181061, -0.199362, -0.127077, -0.294426, 0.077654, 0.077333, 0.099828, 0.057829, 0.05537, 0.115215, 0.116952, 0.115266, 0.283443, 0.284519, 0.119712, 0.097085, 0.088942, 0.099273, 0.095792, 0.095493, 0.106728, 0.099861, 0.087647, 0.097098, 0.12269]"
Cc1ccccc1C(=O)N1CCN(C(C)(C)C#N)CC1,"[-0.379244, 0.141088, -0.159618, -0.09449, -0.106879, -0.115024, -0.094417, 0.480727, -0.57456, -0.166536, -0.041159, -0.039375, -0.263662, 0.272963, -0.420671, -0.406036, 0.260998, -0.447566, -0.053108, -0.042596, 0.126818, 0.117544, 0.123075, 0.109496, 0.104944, 0.106459, 0.113144, 0.075686, 0.087953, 0.058575, 0.083991, 0.138675, 0.13003, 0.128964, 0.131569, 0.13771, 0.134023, 0.089567, 0.07637, 0.073381, 0.101192]"
COCc1noc(CNC2c3ccccc3C3(CCNCC3)C2O)n1,"[-0.136294, -0.235469, -0.014157, 0.302509, -0.273514, -0.081628, 0.40507, -0.088733, -0.423643, 0.046859, 0.007111, -0.129134, -0.111796, -0.101647, -0.1403, 0.009366, 0.072996, -0.179043, 0.031939, -0.457846, 0.016594, -0.205811, 0.149485, -0.538953, -0.485164, 0.102889, 0.082456, 0.082198, 0.100067, 0.087506, 0.114521, 0.081953, 0.253163, 0.071124, 0.106251, 0.101861, 0.103265, 0.103279, 0.094016, 0.076441, 0.038689, 0.050211, 0.242253, 0.051433, 0.064701, 0.077634, 0.077448, 0.035319, 0.362528]"
Cc1nc2cc(C(=O)O)ccn2c1C(=O)OC(C)(C)C,"[-0.389751, 0.288765, -0.496473, 0.291539, -0.175226, -0.036208, 0.644626, -0.553345, -0.540137, -0.167775, 0.012919, 0.053592, -0.176808, 0.57519, -0.536098, -0.316103, 0.443057, -0.43688, -0.43462, -0.421068, 0.134389, 0.133506, 0.133955, 0.153435, 0.426325, 0.139356, 0.130012, 0.127768, 0.127185, 0.123396, 0.126745, 0.122898, 0.127105, 0.121052, 0.12159, 0.122085]"
COc1ccc(C23OC4C(O)C5CC4C2C5C(=O)N3C(C)(C)C)cc1,"[-0.128648, -0.217646, 0.259322, -0.214502, -0.091368, -0.031079, 0.32488, -0.342525, 0.103166, 0.159173, -0.539706, -0.062821, -0.196355, -0.049467, -0.122818, -0.147486, 0.504038, -0.532246, -0.324699, 0.381565, -0.412811, -0.426219, -0.41382, -0.098354, -0.241779, 0.094414, 0.095268, 0.108632, 0.127532, 0.108806, 0.064842, 0.056384, 0.327313, 0.084957, 0.096885, 0.089881, 0.081403, 0.101401, 0.109006, 0.121801, 0.10888, 0.11965, 0.126276, 0.11843, 0.128399, 0.124325, 0.122891, 0.110854, 0.112687, 0.121291]"
O=C1N(C(C)(C)C)CC(C(=O)c2ccccc2)C1=O,"[-0.493415, 0.3759, -0.173825, 0.365277, -0.414353, -0.419692, -0.420182, -0.04577, -0.226919, 0.452083, -0.448688, -0.047065, -0.108823, -0.094929, -0.072963, -0.100889, -0.096559, 0.37486, -0.380376, 0.126886, 0.117681, 0.123746, 0.120185, 0.116691, 0.126435, 0.11916, 0.12118, 0.13142, 0.091709, 0.090586, 0.135173, 0.110351, 0.111912, 0.10828, 0.112009, 0.112927]"
O=C(OC(C)C)C(=O)/C=C(\Nc1ccc(O)cc1)c1ccccc1,"[-0.510494, 0.525724, -0.302379, 0.300514, -0.407803, -0.40413, 0.338979, -0.482534, -0.446165, 0.30165, -0.323441, 0.173788, -0.1347, -0.242805, 0.319666, -0.510418, -0.209907, -0.155246, 0.020157, -0.125527, -0.090315, -0.098783, -0.085394, -0.119654, 0.042892, 0.122402, 0.120125, 0.124668, 0.122066, 0.121489, 0.118153, 0.137152, 0.296733, 0.11554, 0.129686, 0.408723, 0.135267, 0.127074, 0.112865, 0.106424, 0.10669, 0.108087, 0.113178]"
S(=O)(=O)(N)c1ccc(NC(=O)C(C(CC)C)C(C)C)cc1,"[1.235212, -0.598413, -0.601166, -0.830091, -0.150872, -0.058163, -0.192119, 0.277612, -0.434325, 0.548982, -0.494888, -0.189799, 0.078292, -0.111536, -0.326441, -0.362234, 0.1257, -0.37176, -0.360401, -0.202285, -0.057797, 0.360294, 0.360194, 0.124453, 0.13722, 0.303951, 0.076131, 0.049615, 0.066508, 0.062581, 0.098022, 0.097297, 0.10001, 0.103296, 0.098498, 0.108767, 0.038674, 0.107707, 0.11052, 0.106396, 0.104802, 0.106928, 0.104236, 0.131089, 0.119305]"
CC(N)c1cnc2c(Br)cc(F)cn12,"[-0.398896, 0.216751, -0.70524, 0.012862, -0.045335, -0.441852, 0.214442, 0.045647, -0.067275, -0.250309, 0.256125, -0.144205, -0.147896, 0.048399, 0.114243, 0.118766, 0.113606, 0.051449, 0.295314, 0.292012, 0.125545, 0.16286, 0.132985]"
O=C(c1sc2ccccc2c1O)N1CCOCC1,"[-0.559112, 0.489516, -0.29404, -0.000976, 0.032638, -0.136276, -0.079802, -0.114001, -0.09274, -0.047917, 0.29865, -0.453345, -0.167104, -0.060983, 0.045186, -0.306807, 0.048243, -0.065582, 0.121489, 0.109564, 0.110417, 0.118544, 0.387111, 0.088053, 0.075014, 0.082789, 0.056818, 0.054372, 0.077347, 0.081338, 0.101595]"
O=C(OCC)[C@H](C(=NNC(=O)c1cc(C)ccc1)C)CC,"[-0.53369, 0.600748, -0.29192, 0.123733, -0.367159, -0.200467, 0.263687, -0.243645, -0.275627, 0.517899, -0.519816, -0.039471, -0.18095, 0.170682, -0.377257, -0.163991, -0.085287, -0.141141, -0.420252, -0.078608, -0.326913, 0.063326, 0.06278, 0.117538, 0.117885, 0.116178, 0.106127, 0.276112, 0.122751, 0.117876, 0.119578, 0.122819, 0.109127, 0.108367, 0.113548, 0.141062, 0.138819, 0.136681, 0.082619, 0.077101, 0.108901, 0.103417, 0.106833]"
S=C1N(c2ccccc2)NC2(N1)CC(C)(C)CC(C)C2,"[-0.554428, 0.368079, -0.067868, 0.162197, -0.168422, -0.084228, -0.112824, -0.085104, -0.172739, -0.359162, 0.381196, -0.418267, -0.282974, 0.240018, -0.38551, -0.389602, -0.219407, 0.101924, -0.366197, -0.275908, 0.116686, 0.10755, 0.103104, 0.105601, 0.111498, 0.25161, 0.33338, 0.098644, 0.098854, 0.108518, 0.107662, 0.101558, 0.107336, 0.106228, 0.109276, 0.0839, 0.074103, 0.04278, 0.104219, 0.105218, 0.106472, 0.102141, 0.102888]"
N#CC1(NS(=O)(=O)c2ccc(Br)s2)CCC1,"[-0.433326, 0.240656, 0.279104, -0.60171, 1.180286, -0.544184, -0.565281, -0.225592, -0.050258, -0.156972, 0.026349, -0.019829, 0.152395, -0.192588, -0.123042, -0.217577, 0.326221, 0.151378, 0.159053, 0.109859, 0.113103, 0.084649, 0.085301, 0.105847, 0.116157]"
Cc1cccc(C(=O)Nc2c(C(C)C)c(C)nc3ccccc23)n1,"[-0.410789, 0.325882, -0.192884, -0.026845, -0.151822, 0.113635, 0.496258, -0.523503, -0.422415, 0.175492, -0.11144, 0.116227, -0.362576, -0.368003, 0.299866, -0.40389, -0.434368, 0.208519, -0.168746, -0.082495, -0.103231, -0.108847, -0.044349, -0.384711, 0.131203, 0.128747, 0.131696, 0.128979, 0.111864, 0.130617, 0.288649, 0.049914, 0.110816, 0.108281, 0.105688, 0.106581, 0.112751, 0.108241, 0.128137, 0.131021, 0.121479, 0.11561, 0.103533, 0.107582, 0.103649]"
O=C1CC(N(C(=O)c2cccn2C2CCCC2)C2CC2)C(=O)N1,"[-0.535861, 0.611415, -0.325627, 0.012892, -0.200112, 0.47471, -0.542014, -0.012767, -0.211473, -0.206122, -0.085377, -0.029237, 0.132547, -0.178481, -0.116789, -0.120796, -0.180193, 0.076259, -0.230212, -0.248424, 0.538411, -0.504977, -0.481863, 0.15005, 0.140801, 0.119419, 0.133884, 0.12627, 0.112748, 0.052903, 0.077765, 0.08363, 0.069887, 0.067922, 0.073114, 0.064147, 0.08511, 0.091691, 0.056816, 0.122049, 0.124021, 0.126027, 0.122083, 0.363752]"
O=C(O)C(c1ccc(O)cc1)c1ccc(F)cc1F,"[-0.549957, 0.667221, -0.544605, -0.165219, 0.050783, -0.109602, -0.252461, 0.326004, -0.502697, -0.218651, -0.115182, -0.059395, -0.087546, -0.253772, 0.329278, -0.162215, -0.356165, 0.286663, -0.134636, 0.424603, 0.121817, 0.105176, 0.12847, 0.397772, 0.131004, 0.106728, 0.11826, 0.142525, 0.175799]"
Cc1c(C(=O)O)ncn1-c1ccc(Br)cc1,"[-0.395234, 0.1969, -0.083508, 0.645519, -0.562675, -0.544862, -0.381662, 0.105935, -0.08136, 0.168283, -0.150163, -0.117439, 0.109366, -0.127623, -0.119729, -0.144134, 0.135508, 0.13013, 0.144634, 0.417331, 0.122225, 0.13426, 0.131541, 0.131473, 0.135284]"
CC(C)N(CC(N)=O)c1cc(C(=O)O)cc(Cl)n1,"[-0.393393, 0.216525, -0.396657, -0.167051, -0.170688, 0.619067, -0.681991, -0.590615, 0.361859, -0.241783, 0.006981, 0.648239, -0.506799, -0.535928, -0.287189, 0.329303, -0.125957, -0.435513, 0.121351, 0.119387, 0.11703, 0.061866, 0.126749, 0.118866, 0.113625, 0.112767, 0.111094, 0.311524, 0.34787, 0.12446, 0.420037, 0.144964]"
COc1ccccc1CN(C)c1cccc(N)c1C,"[-0.126342, -0.20601, 0.20866, -0.247765, -0.079676, -0.144772, -0.117571, -0.01996, -0.054661, -0.16772, -0.21869, 0.126649, -0.231642, -0.083738, -0.25026, 0.245132, -0.669837, -0.034141, -0.346058, 0.094466, 0.107188, 0.092632, 0.116591, 0.103854, 0.102833, 0.101803, 0.081774, 0.057941, 0.092853, 0.102868, 0.077708, 0.106767, 0.101911, 0.115402, 0.319746, 0.315758, 0.108492, 0.109717, 0.108097]"
COC1CC(C(=O)O)N(C(=O)c2ccc(=O)oc2)C1,"[-0.133409, -0.280857, 0.207989, -0.224153, 0.011246, 0.640206, -0.534225, -0.546146, -0.186755, 0.49521, -0.54353, -0.159379, 0.005962, -0.279808, 0.592169, -0.531254, -0.202904, 0.135573, -0.108383, 0.104203, 0.082699, 0.083868, 0.041393, 0.112925, 0.108012, 0.103772, 0.424995, 0.135734, 0.158716, 0.123767, 0.078876, 0.083489]"
CN(C)[C@@]1(C)Cc2ccccc2[C@@H](c2ccccc2)C1,"[-0.219546, -0.194961, -0.223512, 0.259098, -0.412905, -0.236876, 0.07461, -0.1572, -0.107417, -0.112615, -0.140645, 0.021515, -0.032745, 0.086001, -0.14425, -0.093579, -0.117567, -0.095622, -0.157973, -0.230891, 0.095913, 0.07501, 0.097166, 0.092764, 0.101482, 0.074012, 0.11471, 0.115858, 0.116623, 0.092793, 0.09531, 0.105468, 0.100808, 0.102324, 0.102442, 0.068054, 0.104644, 0.102877, 0.102245, 0.099229, 0.104888, 0.085673, 0.086787]"
OCc1ncc(C(F)(F)F)cc1Br,"[-0.533137, 0.056856, 0.181415, -0.333998, 0.105473, -0.164173, 0.771471, -0.251557, -0.253842, -0.243357, -0.07405, 0.032777, -0.081712, 0.38508, 0.071639, 0.090865, 0.102656, 0.137594]"
S([C@@H]1O[C@H](CO)[C@H](O)[C@H](n2nnc(C(=O)N)c2N)[C@H]1O)C,"[-0.112723, 0.118609, -0.304741, 0.073957, 0.068826, -0.547022, 0.139584, -0.521611, -0.033974, 0.009302, -0.142441, -0.215421, -0.168971, 0.60082, -0.594809, -0.703152, 0.317559, -0.628959, 0.126952, -0.525358, -0.347702, 0.077114, 0.064438, 0.077445, 0.067767, 0.378187, 0.060493, 0.373913, 0.089816, 0.360317, 0.348857, 0.342236, 0.326729, 0.047294, 0.367168, 0.145659, 0.137295, 0.126545]"
CC(C)(C)NS(=O)(=O)c1ncccc1C(N)=O,"[-0.418912, 0.419612, -0.430687, -0.408226, -0.570701, 1.146509, -0.605791, -0.548707, 0.030629, -0.286573, 0.105078, -0.119467, -0.041217, -0.060721, 0.597843, -0.681929, -0.576864, 0.118579, 0.110649, 0.120764, 0.115265, 0.11987, 0.123851, 0.126547, 0.120178, 0.116245, 0.316751, 0.098333, 0.128, 0.130236, 0.344067, 0.360788]"
CCCN[C@@H]1C(=O)N2C(C(=O)OCCC)=C(C)CS[C@H]12,"[-0.329138, -0.093798, 0.016274, -0.429646, 0.009144, 0.476564, -0.459984, -0.196224, -0.046762, 0.563331, -0.526907, -0.272837, 0.068311, -0.107384, -0.325488, 0.103627, -0.369101, -0.175955, -0.144425, 0.050102, 0.10251, 0.09932, 0.097012, 0.070683, 0.072524, 0.03961, 0.069363, 0.251255, 0.07071, 0.073446, 0.069982, 0.076901, 0.081916, 0.101371, 0.099343, 0.101511, 0.125823, 0.128592, 0.121424, 0.136248, 0.111853, 0.088899]"
O=C1NC2(CCCC2)NC1c1ccc(F)c(Br)c1,"[-0.575984, 0.531757, -0.483702, 0.402536, -0.223469, -0.111684, -0.10966, -0.225639, -0.520064, 0.01121, 0.059557, -0.108601, -0.199656, 0.253601, -0.146117, -0.008448, -0.093254, -0.155547, 0.326317, 0.088389, 0.089138, 0.069027, 0.06129, 0.068755, 0.06469, 0.091835, 0.09738, 0.259879, 0.084291, 0.123043, 0.145917, 0.133213]"
COCCC(N)C(=O)NC(C)c1ccccc1Br,"[-0.133141, -0.266569, 0.066959, -0.222879, 0.106787, -0.709158, 0.52722, -0.572449, -0.451585, 0.193503, -0.398926, 0.001061, -0.125905, -0.09015, -0.080703, -0.137258, 0.064491, -0.094858, 0.078157, 0.097364, 0.078377, 0.050368, 0.044051, 0.086202, 0.099482, 0.054451, 0.283734, 0.294949, 0.287256, 0.049995, 0.118694, 0.119663, 0.117802, 0.114725, 0.110367, 0.115402, 0.122522]"
CC(=O)N[C@H](C(=O)N1CC[C@H]1C(N)=O)[C@@H](C)OP(=O)(O)O,"[-0.486952, 0.646494, -0.611379, -0.440147, -0.028536, 0.482133, -0.526268, -0.192961, -0.017553, -0.19279, 0.012751, 0.583129, -0.669821, -0.591988, 0.255285, -0.40399, -0.495873, 1.566223, -0.860979, -0.70923, -0.73697, 0.155234, 0.161007, 0.14632, 0.276068, 0.095629, 0.095102, 0.09817, 0.121513, 0.10787, 0.09898, 0.369609, 0.359749, 0.073982, 0.114327, 0.125566, 0.140656, 0.47505, 0.404591]"
CNC(C)c1c(F)cccc1N(C)Cc1ccsc1,"[-0.18068, -0.393751, 0.194799, -0.401264, -0.147776, 0.26542, -0.151703, -0.25906, -0.049437, -0.20085, 0.160601, -0.162226, -0.221223, -0.052911, 0.076694, -0.168744, -0.194821, 0.089119, -0.239649, 0.087604, 0.092503, 0.06772, 0.239243, 0.041363, 0.111903, 0.108843, 0.105883, 0.134773, 0.106984, 0.108866, 0.096121, 0.078522, 0.089352, 0.059032, 0.082035, 0.123792, 0.150519, 0.152406]"
CC12CN3CC(C)(CN(C1)C3C1=CC3N=CC=C3C=C1)C2=O,"[-0.373504, 0.035198, -0.070559, -0.250639, -0.079767, 0.03633, -0.371941, -0.080315, -0.252282, -0.073184, 0.154259, 0.016508, -0.1432, 0.105483, -0.408166, 0.123639, -0.229725, 0.082052, -0.148541, -0.109609, 0.388717, -0.455035, 0.11502, 0.113465, 0.115382, 0.07986, 0.086721, 0.085043, 0.086053, 0.113048, 0.113214, 0.113387, 0.086527, 0.084012, 0.076612, 0.085541, 0.06626, 0.116956, 0.112594, 0.099784, 0.13635, 0.116222, 0.102231]"
CCc1nc(N)nc(N)c1-c1ccc(Cl)c(S(=O)(=O)O)c1,"[-0.311206, -0.143124, 0.300826, -0.571171, 0.615878, -0.691375, -0.59975, 0.466363, -0.663298, -0.276635, 0.10557, -0.089428, -0.143058, 0.163207, -0.097082, -0.17564, 1.282401, -0.599233, -0.56003, -0.638855, -0.110402, 0.107399, 0.106639, 0.093757, 0.093957, 0.084595, 0.356156, 0.347834, 0.335166, 0.347004, 0.126309, 0.136656, 0.465182, 0.135389]"
Brc1c(-c2cccs2)nc2ncccn12,"[-0.029206, 0.012746, 0.133322, -0.021129, -0.15071, -0.114624, -0.186865, 0.097441, -0.477688, 0.433507, -0.387049, 0.132905, -0.216744, 0.069328, -0.048517, 0.113316, 0.128076, 0.154271, 0.101171, 0.142636, 0.113813]"
NC1=NN2C(=NC(c3ccccc3O)=CC2c2ccccc2)N1,"[-0.689577, 0.520083, -0.448835, -0.05573, 0.454471, -0.569649, 0.220539, -0.069929, -0.104042, -0.147023, -0.072369, -0.264405, 0.290463, -0.4775, -0.295836, 0.108372, 0.051036, -0.134483, -0.100899, -0.105854, -0.100979, -0.12611, -0.445653, 0.339182, 0.346453, 0.108172, 0.103852, 0.103215, 0.124513, 0.392219, 0.123939, 0.068104, 0.09935, 0.102441, 0.100484, 0.099965, 0.101012, 0.351009]"
N#Cc1nc2[nH]c(-c3ccccc3)cc(=O)n2c1C#N,"[-0.380753, 0.274721, 0.129962, -0.465308, 0.46218, -0.336216, 0.280701, 0.004276, -0.127618, -0.084531, -0.081456, -0.085916, -0.115086, -0.400926, 0.554197, -0.489783, -0.158339, 0.052037, 0.254033, -0.384442, 0.348204, 0.118001, 0.112347, 0.112572, 0.11579, 0.115251, 0.176101]"
O=P(O)(O)C(O)(C[n+]1ccccc1)P(=O)(O)O,"[-0.775051, 1.304911, -0.662843, -0.669662, -0.18326, -0.476124, -0.074913, 0.069363, 0.079126, -0.123318, 0.018729, -0.120425, 0.099523, 1.294216, -0.765941, -0.66594, -0.666627, 0.4713, 0.480872, 0.407758, 0.132303, 0.14822, 0.1498, 0.153845, 0.141168, 0.152737, 0.146218, 0.468426, 0.465591]"
CC(Sc1nncn1C)C(=O)Nc1c(F)cccc1N1CCCC1,"[-0.344295, -0.067399, -0.048158, 0.148583, -0.268729, -0.248399, 0.050849, 0.020636, -0.222208, 0.539204, -0.554677, -0.412305, -0.025677, 0.229228, -0.143206, -0.292774, -0.042639, -0.236081, 0.15159, -0.114958, -0.018222, -0.134511, -0.138948, -0.015065, 0.128652, 0.129476, 0.119544, 0.079317, 0.141553, 0.125279, 0.105171, 0.13425, 0.309551, 0.136117, 0.109895, 0.107887, 0.066052, 0.054821, 0.072404, 0.0872, 0.080231, 0.080968, 0.062761, 0.057031]"
Cc1cc(C(=O)O)n2ncc(I)c2n1,"[-0.412421, 0.372386, -0.278389, 0.086838, 0.642296, -0.510127, -0.52438, 0.120741, -0.306939, 0.019008, -0.170812, -0.034604, 0.249108, -0.410406, 0.142726, 0.130436, 0.143192, 0.15707, 0.443757, 0.140519]"
O=C(O)c1sc2c(Br)csc2c1C1CC1,"[-0.50185, 0.68258, -0.537442, -0.220486, 0.101215, -0.066952, 0.06383, -0.073313, -0.231852, 0.122153, -0.062126, 0.056067, -0.031276, -0.22629, -0.22919, 0.418971, 0.175229, 0.100449, 0.108227, 0.120685, 0.118002, 0.11337]"
Clc1cc2c(cc1)N(CC)C(=O)/C(=C\NCCOC)C(=O)N2,"[-0.142011, 0.15814, -0.254694, 0.174896, 0.087702, -0.140894, -0.172324, -0.212333, 0.036415, -0.357105, 0.499676, -0.542249, -0.374846, 0.16293, -0.247153, -0.02799, 0.028066, -0.256857, -0.135997, 0.561372, -0.589696, -0.420905, 0.141978, 0.122028, 0.128779, 0.085068, 0.060235, 0.115102, 0.10303, 0.117776, 0.110988, 0.293346, 0.091906, 0.09246, 0.059387, 0.055241, 0.101452, 0.081076, 0.081263, 0.324745]"
CCOC1(c2ccc(-c3ccccc3)cc2)CN(C)CCO1,"[-0.361333, 0.12721, -0.360948, 0.387783, -0.026138, -0.117875, -0.138845, 0.060533, 0.061384, -0.144771, -0.092908, -0.11146, -0.09402, -0.144459, -0.142566, -0.10247, -0.161025, -0.148447, -0.233461, -0.074149, 0.047989, -0.324318, 0.114437, 0.112428, 0.108817, 0.041684, 0.039762, 0.101549, 0.10543, 0.10796, 0.102277, 0.103184, 0.103655, 0.105522, 0.106958, 0.112988, 0.087221, 0.073018, 0.10367, 0.100525, 0.077898, 0.063121, 0.082608, 0.08222, 0.057363]"
Cc1c2c(nc(Br)c1C(=O)O)CCC2,"[-0.38085, 0.168474, -0.046809, 0.26046, -0.40227, 0.249003, -0.119015, -0.213946, 0.67727, -0.542826, -0.547245, -0.199866, -0.109622, -0.152871, 0.138255, 0.136353, 0.125339, 0.425593, 0.10392, 0.104218, 0.075099, 0.076276, 0.08691, 0.088151]"
OCCN=C(c1ccccc1)C12CN3CN(CN(C3)C1)C2,"[-0.563498, 0.108014, -0.02187, -0.353336, 0.198601, 0.034904, -0.135553, -0.090844, -0.105741, -0.090668, -0.130198, 0.003979, -0.083579, -0.271439, 0.055517, -0.275057, 0.057383, -0.270207, 0.051671, -0.071944, -0.074697, 0.372594, 0.041986, 0.04148, 0.069739, 0.069712, 0.111913, 0.106467, 0.106069, 0.106945, 0.112184, 0.077714, 0.070453, 0.074486, 0.069067, 0.076371, 0.069971, 0.073308, 0.075928, 0.082, 0.073006, 0.069237, 0.077931]"
CC1(C)NCC(c2ccccc2Br)O1,"[-0.449842, 0.502565, -0.445099, -0.489751, -0.063318, 0.154124, 0.001651, -0.121691, -0.095171, -0.089617, -0.142141, 0.059524, -0.126397, -0.367017, 0.124862, 0.120862, 0.130955, 0.128776, 0.13503, 0.122543, 0.257558, 0.070096, 0.089681, 0.046635, 0.10609, 0.106459, 0.110856, 0.121776]"
COc1cc(Cl)cc(Cl)c1C(=O)CCC(=O)O,"[-0.131149, -0.185672, 0.279589, -0.310538, 0.207542, -0.112009, -0.26391, 0.171347, -0.091902, -0.222507, 0.49515, -0.447252, -0.247978, -0.291741, 0.69813, -0.532392, -0.564662, 0.116542, 0.102759, 0.106672, 0.141654, 0.150356, 0.129448, 0.123894, 0.130884, 0.13307, 0.414673]"
CCOC(=O)C1CCc2c(nc(C(C)(C)N)n2N)C1,"[-0.370174, 0.121724, -0.295116, 0.592854, -0.542338, -0.107818, -0.134076, -0.163409, -0.01693, 0.110578, -0.505621, 0.167998, 0.333751, -0.397358, -0.398894, -0.712364, 0.093794, -0.520485, -0.179902, 0.116476, 0.113601, 0.119139, 0.064404, 0.067885, 0.100529, 0.085771, 0.084829, 0.083253, 0.081438, 0.117093, 0.11518, 0.107966, 0.105222, 0.116343, 0.115563, 0.284033, 0.284538, 0.29267, 0.282808, 0.089462, 0.095583]"
CCC(NC)c1ccccc1OCCC(=O)N(C)C,"[-0.322024, -0.138979, 0.121307, -0.431168, -0.173764, -0.040623, -0.12056, -0.13836, -0.083369, -0.239157, 0.216213, -0.238114, 0.085255, -0.299664, 0.508214, -0.551293, -0.112223, -0.219339, -0.227289, 0.094616, 0.094592, 0.10844, 0.065279, 0.069726, 0.058996, 0.234398, 0.062152, 0.091512, 0.094084, 0.10412, 0.101787, 0.10314, 0.11857, 0.071027, 0.059438, 0.113345, 0.12331, 0.117014, 0.098174, 0.101898, 0.115517, 0.097324, 0.106475]"
Fc1c(Cn2c3c(cc(C(=O)N(O)C)nc3)cc2)ccc(F)c1,"[-0.150984, 0.280847, -0.077953, -0.051302, -0.015946, 0.053034, 0.062139, -0.175252, 0.090832, 0.41739, -0.5203, 0.015814, -0.445388, -0.24088, -0.332596, 0.013534, -0.256592, -0.025811, -0.074867, -0.24677, 0.336751, -0.157791, -0.359488, 0.102731, 0.104858, 0.135032, 0.374859, 0.116737, 0.103844, 0.123415, 0.092428, 0.143939, 0.125393, 0.112108, 0.148425, 0.177807]"
COc1cc2c(c(OC)c1OC)C(=CC(=O)O)CC2,"[-0.130448, -0.186553, 0.196824, -0.311665, 0.1212, -0.151091, 0.164438, -0.152978, -0.129971, -0.012787, -0.213702, -0.14295, 0.188572, -0.400157, 0.686832, -0.600744, -0.567597, -0.169925, -0.163913, 0.099237, 0.093598, 0.104635, 0.140831, 0.104223, 0.092814, 0.101273, 0.09725, 0.096373, 0.10998, 0.131033, 0.411289, 0.10347, 0.103384, 0.093571, 0.093653]"
CC(COc1ccsc1CN)CN1CCN(C)CC1,"[-0.354762, 0.013726, 0.030866, -0.238367, 0.187538, -0.221806, -0.181388, 0.033687, -0.148318, 0.063585, -0.680662, -0.060844, -0.204259, -0.049544, -0.051603, -0.186536, -0.230953, -0.045022, -0.05477, 0.1048, 0.106211, 0.103399, 0.056879, 0.057282, 0.081778, 0.130698, 0.149542, 0.078405, 0.071414, 0.277593, 0.278287, 0.070553, 0.034196, 0.062678, 0.049045, 0.064346, 0.082642, 0.095903, 0.068997, 0.100655, 0.057749, 0.05333, 0.062192, 0.080859]"
COCCNC(=O)c1cc2c(c3ccccc3n2C)n1C(=O)N(C)C,"[-0.136769, -0.260391, 0.027294, -0.011589, -0.404922, 0.485334, -0.542007, 0.000728, -0.301124, 0.069529, 0.022748, -0.056381, -0.11992, -0.136946, -0.099923, -0.196177, 0.122599, -0.050331, -0.207518, -0.139202, 0.597369, -0.536994, -0.120936, -0.223386, -0.214797, 0.100285, 0.082772, 0.081525, 0.06399, 0.058223, 0.082881, 0.077775, 0.303979, 0.145678, 0.109322, 0.103706, 0.101806, 0.113975, 0.124644, 0.113158, 0.102019, 0.108109, 0.113546, 0.108207, 0.118152, 0.111317, 0.108642]"
CC1Sc2ccc(-c3cscc3CN)cc2NC1=O,"[-0.340221, -0.060208, -0.08817, -0.04455, -0.113086, -0.153907, 0.095621, -0.001376, -0.244553, 0.089962, -0.241701, 0.032666, 0.051549, -0.677686, -0.236428, 0.202696, -0.425314, 0.547304, -0.535465, 0.123749, 0.125997, 0.119798, 0.111289, 0.118144, 0.113559, 0.155099, 0.149356, 0.065883, 0.04134, 0.276152, 0.284028, 0.127848, 0.330627]"
CC1=NC(C)(NC(=O)OCc2ccccc2)C(=O)O1,"[-0.44562, 0.525667, -0.538999, 0.344114, -0.425217, -0.519074, 0.73775, -0.575644, -0.330147, 0.036344, 0.066025, -0.144385, -0.093229, -0.101747, -0.094301, -0.1435, 0.52938, -0.444201, -0.32147, 0.159417, 0.161969, 0.162522, 0.151565, 0.141384, 0.137771, 0.326545, 0.082026, 0.077525, 0.111718, 0.105377, 0.104631, 0.104751, 0.111053]"
COc1cccc(F)c1C(=O)NCCCN1CC(C)CC(C)C1,"[-0.13548, -0.198291, 0.267323, -0.261656, -0.009321, -0.266969, 0.299208, -0.151046, -0.28167, 0.57251, -0.628948, -0.407893, 0.026328, -0.185856, -0.022405, -0.235174, -0.063159, 0.068402, -0.36791, -0.183157, 0.05567, -0.364918, -0.064165, 0.10823, 0.105153, 0.117887, 0.133812, 0.119203, 0.14808, 0.323582, 0.059524, 0.087653, 0.083924, 0.06922, 0.043689, 0.07101, 0.050738, 0.068393, 0.045392, 0.100137, 0.101784, 0.101012, 0.076794, 0.059164, 0.031602, 0.100792, 0.102666, 0.102097, 0.061289, 0.065751]"
COc1cccc(C(CNC(=O)n2ccnc2)N(C)C)c1,"[-0.129977, -0.218083, 0.270729, -0.226648, -0.068812, -0.178384, 0.078499, 0.044678, -0.031465, -0.414763, 0.64107, -0.587385, -0.101486, -0.113124, -0.036813, -0.395867, 0.121859, -0.143477, -0.22487, -0.22644, -0.295682, 0.096987, 0.110688, 0.095863, 0.131151, 0.107254, 0.102877, 0.067041, 0.074391, 0.077442, 0.305142, 0.141266, 0.122964, 0.121753, 0.104354, 0.079315, 0.100014, 0.078097, 0.103694, 0.099841, 0.116303]"
Brc1ncc(Br)n2ncnc12,"[-0.054245, 0.168536, -0.274495, -0.013012, 0.105692, -0.023484, 0.146328, -0.310197, 0.197679, -0.419497, 0.203647, 0.137052, 0.135996]"
NCC(Oc1ccccc1Br)c1ccccc1,"[-0.691135, 0.015444, 0.129814, -0.255735, 0.22454, -0.21808, -0.067314, -0.124361, -0.125914, 0.002682, -0.115754, 0.027843, -0.12826, -0.090783, -0.105544, -0.091104, -0.143194, 0.287207, 0.287358, 0.059048, 0.07238, 0.061216, 0.123035, 0.106837, 0.111426, 0.121979, 0.106925, 0.104289, 0.102911, 0.103616, 0.108627]"
CC(=O)NC1C(OCC(N)C(=O)O)OC(CO)C(O)C1O,"[-0.47714, 0.642892, -0.617038, -0.467279, 0.016484, 0.30803, -0.312869, 0.024111, 0.040649, -0.680554, 0.650514, -0.551766, -0.541435, -0.335138, 0.097819, 0.055084, -0.559869, 0.102538, -0.558125, 0.166915, -0.54979, 0.14743, 0.152305, 0.147215, 0.314959, 0.084937, 0.058025, 0.079941, 0.078216, 0.077443, 0.27796, 0.300992, 0.432274, 0.064931, 0.05692, 0.067199, 0.324915, 0.054285, 0.390745, 0.059446, 0.37583]"
CN(C)C1(CN)CCC(c2c(F)cccc2Cl)C1,"[-0.22946, -0.182928, -0.219748, 0.18854, -0.015987, -0.67633, -0.203215, -0.150243, 0.034615, -0.095931, 0.257825, -0.153755, -0.23892, -0.053151, -0.191329, 0.112946, -0.076176, -0.243534, 0.102397, 0.076056, 0.101917, 0.098765, 0.077282, 0.103238, 0.062279, 0.062435, 0.275654, 0.267948, 0.081846, 0.074927, 0.06988, 0.073374, 0.055982, 0.140175, 0.116699, 0.127397, 0.081774, 0.086759]"
CC(C(=O)O)n1nc(C(F)F)c(Cl)c1C(F)F,"[-0.373887, 0.021866, 0.634173, -0.534481, -0.526527, 0.144385, -0.263642, -0.014142, 0.428135, -0.220661, -0.223675, 0.004556, -0.041464, -0.085033, 0.428863, -0.211446, -0.22117, 0.126288, 0.137624, 0.136469, 0.10853, 0.429563, 0.059542, 0.056133]"
N#CC1c2nc3ccccc3n2C2CC1(O)C1OCC2O1,"[-0.447944, 0.33266, -0.164779, 0.277235, -0.454049, 0.142922, -0.151781, -0.125678, -0.094968, -0.189682, 0.108187, -0.131204, 0.063074, -0.318478, 0.253549, -0.541092, 0.274146, -0.326017, -0.016014, 0.116635, -0.299108, 0.147464, 0.125092, 0.10625, 0.103209, 0.12139, 0.055172, 0.12016, 0.127422, 0.398823, 0.085235, 0.102009, 0.095322, 0.10484]"
O=C1O[C@]([C@@H](O)C)(C)c2c1c(O)cc(OC)c2C,"[-0.527644, 0.587076, -0.352289, 0.237005, 0.22357, -0.558039, -0.387612, -0.4091, -0.010041, -0.273946, 0.377026, -0.468232, -0.4048, 0.255192, -0.178804, -0.134837, -0.006598, -0.352446, 0.039149, 0.372184, 0.116165, 0.122367, 0.124821, 0.124722, 0.134077, 0.133594, 0.407526, 0.144409, 0.103257, 0.101792, 0.114148, 0.116123, 0.113001, 0.117185]"
COc1cc2c(cc1OC)C(=CCC1(C)C(=O)CCC1=O)CCS2,"[-0.130039, -0.184714, 0.149762, -0.268019, 0.027355, 0.014653, -0.240079, 0.146825, -0.197605, -0.130484, 0.055909, -0.157651, -0.139465, -0.038428, -0.35132, 0.462943, -0.467822, -0.25426, -0.260147, 0.472008, -0.458134, -0.14961, -0.132965, -0.132409, 0.108525, 0.099286, 0.097477, 0.122854, 0.12707, 0.094348, 0.092166, 0.091523, 0.094964, 0.092298, 0.086481, 0.118058, 0.122141, 0.124532, 0.125968, 0.126128, 0.126807, 0.12553, 0.083024, 0.09463, 0.095227, 0.114656]"
Brc1cc2c3n(c(=O)[nH]c3c1)CCCN2CC,"[-0.146479, 0.136275, -0.293799, 0.140018, -0.018056, -0.166146, 0.602414, -0.601025, -0.435341, 0.185457, -0.290326, -0.00038, -0.172626, -0.021499, -0.167382, 0.019512, -0.355844, 0.124676, 0.356394, 0.145221, 0.067027, 0.084674, 0.094691, 0.094676, 0.084842, 0.059281, 0.069668, 0.071119, 0.111379, 0.107627, 0.11395]"
CC1(C)CC(Nc2ccn(CC(F)F)n2)CN1Cc1ccccc1,"[-0.412875, 0.304148, -0.408845, -0.253638, 0.165933, -0.450704, 0.326456, -0.338764, -0.073731, 0.171285, -0.184142, 0.43364, -0.230565, -0.216698, -0.453161, -0.095156, -0.231582, -0.060794, 0.09022, -0.137988, -0.099901, -0.112615, -0.096239, -0.160405, 0.110318, 0.115625, 0.115842, 0.107871, 0.114898, 0.110252, 0.098322, 0.097859, 0.053397, 0.281149, 0.145776, 0.128956, 0.120776, 0.130319, 0.041366, 0.06692, 0.050556, 0.051155, 0.076947, 0.102536, 0.101965, 0.100051, 0.100015, 0.103249]"
CN1C(=O)[C@H]2CC[C@@H]1n1c(=O)n(-c3ccccc3)c(=O)n12,"[-0.200232, -0.180705, 0.455378, -0.5422, -0.001165, -0.156037, -0.194538, 0.199578, -0.224503, 0.570524, -0.512234, -0.276357, 0.210786, -0.172983, -0.080281, -0.103505, -0.083782, -0.173913, 0.563859, -0.503356, -0.165636, 0.110187, 0.107067, 0.128131, 0.118293, 0.102543, 0.102612, 0.104679, 0.104816, 0.099567, 0.131149, 0.110994, 0.106879, 0.111076, 0.133309]"
CC(C)(O)c1ccccc1I,"[-0.43649, 0.411408, -0.438465, -0.57897, 0.00323, -0.129571, -0.094937, -0.086032, -0.125732, 0.037902, -0.1157, 0.124293, 0.11653, 0.125296, 0.11312, 0.122918, 0.130363, 0.379732, 0.111691, 0.106903, 0.10994, 0.112569]"
CCOC(=O)C1C(=O)CC(=O)CC1CCC(C)(C)OC,"[-0.365035, 0.123436, -0.287356, 0.607989, -0.534116, -0.28893, 0.527319, -0.467636, -0.399104, 0.543428, -0.493552, -0.301441, 0.041742, -0.152198, -0.228332, 0.373974, -0.432095, -0.416746, -0.307312, -0.127605, 0.11484, 0.117956, 0.118715, 0.066921, 0.073741, 0.136586, 0.155953, 0.177853, 0.125402, 0.132796, 0.069175, 0.072855, 0.083139, 0.091951, 0.078884, 0.1233, 0.125276, 0.114166, 0.109551, 0.119228, 0.121793, 0.076357, 0.098205, 0.078925]"
O=C(O)c1cccn2c(NC(=O)C3CCCC3)nnc12,"[-0.55426, 0.675043, -0.539188, -0.131959, -0.058328, -0.156581, 0.046987, -0.056355, 0.367555, -0.470457, 0.558833, -0.520917, -0.10054, -0.139664, -0.113601, -0.115297, -0.140931, -0.317421, -0.294083, 0.237905, 0.433248, 0.13237, 0.136466, 0.130604, 0.328106, 0.089041, 0.075569, 0.07982, 0.065878, 0.068401, 0.06758, 0.061763, 0.078324, 0.076086]"
Nc1c(C(=O)Nc2ccccc2F)oc2ccccc12,"[-0.605102, 0.214541, -0.100787, 0.487897, -0.545705, -0.408596, 0.124995, -0.175276, -0.108002, -0.086211, -0.221482, 0.21663, -0.135269, -0.194941, 0.226155, -0.200289, -0.079725, -0.127861, -0.100729, -0.10422, 0.332176, 0.336797, 0.305259, 0.126791, 0.105388, 0.109291, 0.139233, 0.136693, 0.109008, 0.108665, 0.114676]"
CC1C(c2ccc(O)cc2)=Nc2ncnn2C1c1cccc(C#N)c1,"[-0.355719, -0.050031, 0.275748, -0.019804, -0.08669, -0.253804, 0.33726, -0.503858, -0.219401, -0.086691, -0.429592, 0.3957, -0.475029, 0.151545, -0.325243, 0.023887, 0.056033, 0.052676, -0.103858, -0.073862, -0.101539, 0.056391, 0.276942, -0.444147, -0.152972, 0.117591, 0.117914, 0.123151, 0.092246, 0.114078, 0.130445, 0.410502, 0.139195, 0.113653, 0.121411, 0.082974, 0.118343, 0.118199, 0.124843, 0.131513]"
S(c1ccc(C)cc1)CC(=NN=C1S[C@@H](CC)C(=O)N1)C,"[-0.136344, 0.056004, -0.125427, -0.157553, 0.16459, -0.377633, -0.15858, -0.12141, -0.230117, 0.330371, -0.268541, -0.3137, 0.315119, -0.084719, -0.107729, -0.092391, -0.321277, 0.570025, -0.521591, -0.417823, -0.416498, 0.107054, 0.113547, 0.118654, 0.119327, 0.120691, 0.111914, 0.11217, 0.12274, 0.110525, 0.127966, 0.084276, 0.090857, 0.106214, 0.112514, 0.103028, 0.348101, 0.139538, 0.131635, 0.134473]"
BrC1=C(N2C(C)C2C)C(=O)C(C)=C(N2C(C)C2C)C1=O,"[-0.07142, -0.152945, 0.08334, -0.18538, 0.086216, -0.357609, 0.079289, -0.360337, 0.371423, -0.421535, -0.07786, -0.335512, 0.06292, -0.195448, 0.079421, -0.36305, 0.082228, -0.354929, 0.374207, -0.423907, 0.084188, 0.117449, 0.11702, 0.119035, 0.077832, 0.118855, 0.118983, 0.110298, 0.122111, 0.119933, 0.116704, 0.076158, 0.117407, 0.113421, 0.118794, 0.082649, 0.116245, 0.113861, 0.119946]"
CCCS(=O)(=O)NC(CC)Cn1nc2c(cc1=O)CCCCC2,"[-0.323914, -0.054211, -0.315519, 1.207441, -0.612011, -0.588348, -0.574825, 0.15902, -0.127175, -0.327581, -0.116897, 0.050315, -0.273417, 0.16664, 0.096928, -0.269273, 0.462159, -0.590463, -0.159642, -0.110543, -0.138889, -0.110426, -0.187858, 0.108831, 0.103318, 0.103627, 0.071748, 0.078548, 0.148326, 0.148381, 0.301613, 0.061827, 0.077955, 0.076353, 0.106163, 0.103618, 0.100247, 0.102273, 0.104593, 0.149626, 0.091039, 0.087143, 0.072141, 0.069037, 0.075088, 0.073984, 0.074376, 0.067586, 0.095527, 0.085524]"
CSc1cc(C(=O)O)cc(SC)c1SC,"[-0.341795, -0.098113, 0.041422, -0.102569, -0.049889, 0.650407, -0.555384, -0.537772, -0.106063, 0.041539, -0.101485, -0.33859, 0.025356, -0.085334, -0.339577, 0.150874, 0.126508, 0.13345, 0.119957, 0.426436, 0.118858, 0.131249, 0.126776, 0.151714, 0.152778, 0.129839, 0.129411]"
Cc1nn(C)c(Oc2ccc(Cl)cc2)c1-c1ncc[nH]1,"[-0.382879, 0.226105, -0.393879, 0.124782, -0.237886, 0.242421, -0.234243, 0.256709, -0.18333, -0.133607, 0.130556, -0.153878, -0.12521, -0.198729, -0.274407, 0.336476, -0.429412, -0.056268, -0.08245, -0.281022, 0.123978, 0.140435, 0.127062, 0.137083, 0.116613, 0.129637, 0.14056, 0.127954, 0.130352, 0.131859, 0.116961, 0.121794, 0.305865]"
CCn1c(C(=O)O)c(CC(=O)N2CCN(C)CC2)c2ccccc12,"[-0.355325, 0.024239, -0.035448, -0.109298, 0.634483, -0.512466, -0.533431, -0.004357, -0.286497, 0.514006, -0.539586, -0.190324, -0.047188, -0.056564, -0.179594, -0.227587, -0.05864, -0.056504, -0.034841, -0.110677, -0.129631, -0.091046, -0.191475, 0.12146, 0.117168, 0.109971, 0.114331, 0.078175, 0.085521, 0.404365, 0.121781, 0.106164, 0.075187, 0.094963, 0.056631, 0.083008, 0.076308, 0.098426, 0.100119, 0.083555, 0.052484, 0.080146, 0.085353, 0.106669, 0.103315, 0.105088, 0.117562]"
P(=O)(OCC(C)C)(c1ccc(N(C)C)cc1)C(O)c1ncccc1,"[0.965416, -0.689847, -0.402653, 0.067937, 0.080487, -0.362793, -0.356695, -0.231134, -0.027205, -0.213907, 0.202991, -0.075884, -0.215974, -0.216229, -0.21385, -0.028427, -0.043304, -0.479882, 0.211323, -0.348872, 0.104469, -0.156618, -0.029153, -0.163209, 0.059687, 0.062299, 0.048442, 0.100224, 0.106689, 0.099799, 0.098584, 0.108025, 0.099225, 0.108507, 0.101421, 0.098299, 0.085959, 0.102536, 0.098647, 0.086379, 0.102809, 0.102483, 0.107272, 0.101249, 0.344289, 0.073444, 0.105663, 0.099985, 0.121098]"
CCOC(=O)c1nc2c(F)cc(F)cn2c1Br,"[-0.365754, 0.126941, -0.288088, 0.568511, -0.516766, -0.005376, -0.386913, 0.170601, 0.256442, -0.110691, -0.332321, 0.289672, -0.133828, -0.166819, 0.038247, 0.054664, -0.016721, 0.117945, 0.114439, 0.114514, 0.070534, 0.070442, 0.186688, 0.14364]"
NNC(=O)Cn1c(-c2ccccc2)cc(=O)n2ncnc12,"[-0.490172, -0.254192, 0.523777, -0.563927, -0.158596, -0.078296, 0.214343, 0.022273, -0.118668, -0.08821, -0.090467, -0.091454, -0.124046, -0.397348, 0.530168, -0.512744, -0.025288, -0.311389, 0.179906, -0.495658, 0.371441, 0.280946, 0.276417, 0.291429, 0.124764, 0.120936, 0.122237, 0.111264, 0.105276, 0.1101, 0.117724, 0.169536, 0.127915]"
CC(C)CCC(C)(O)CNc1ncccc1C(F)(F)F,"[-0.361993, 0.127149, -0.369075, -0.149004, -0.232475, 0.364968, -0.435735, -0.590975, -0.059764, -0.361621, 0.391011, -0.39897, 0.12892, -0.212256, -0.010811, -0.31073, 0.772552, -0.245949, -0.256115, -0.25234, 0.097501, 0.100662, 0.102625, 0.040551, 0.102651, 0.099851, 0.099079, 0.073778, 0.071925, 0.080396, 0.081035, 0.121047, 0.122247, 0.121763, 0.379189, 0.083264, 0.086029, 0.27615, 0.086397, 0.120761, 0.116311]"
N#CC(C(=O)CC1=CCCCC1)c1nc2ccccc2[nH]1,"[-0.433187, 0.316944, -0.210006, 0.511599, -0.421724, -0.316981, 0.089858, -0.172924, -0.107886, -0.12702, -0.113528, -0.168194, 0.342539, -0.489679, 0.148122, -0.155282, -0.116987, -0.101526, -0.187673, 0.151373, -0.345494, 0.159024, 0.140332, 0.138026, 0.096368, 0.073691, 0.074877, 0.067931, 0.069493, 0.067325, 0.071328, 0.079881, 0.082074, 0.122782, 0.104298, 0.106733, 0.125623, 0.327869]"
O=C(CCC1OCCCO1)c1c(Cl)cccc1Cl,"[-0.437769, 0.478652, -0.260776, -0.198903, 0.366665, -0.339625, 0.0779, -0.217755, 0.081429, -0.353795, -0.151809, 0.140572, -0.096048, -0.161066, -0.046446, -0.163618, 0.139961, -0.088031, 0.122131, 0.109879, 0.095536, 0.100755, 0.007596, 0.04686, 0.066314, 0.086041, 0.101003, 0.049117, 0.066015, 0.130564, 0.11728, 0.13137]"
N#Cc1nc2cccnc2n1-c1ccc(C(=N)N)cc1,"[-0.362672, 0.232523, 0.254317, -0.404577, 0.112642, -0.084453, -0.156837, 0.108768, -0.367205, 0.239137, -0.106191, 0.177428, -0.154223, -0.104194, -0.004556, 0.50842, -0.776182, -0.699002, -0.082594, -0.167842, 0.13667, 0.126881, 0.096252, 0.125855, 0.119459, 0.318256, 0.339201, 0.324667, 0.117864, 0.132188]"
CC(C)Nc1oc(-c2ccc(S(=O)(=O)N(C)C)o2)nc1C#N,"[-0.403313, 0.265003, -0.392843, -0.3974, 0.354661, -0.230711, 0.296721, 0.13971, -0.18703, -0.161667, 0.010555, 1.086362, -0.54397, -0.550386, -0.224955, -0.213838, -0.213772, -0.115138, -0.376009, -0.046852, 0.276804, -0.449547, 0.118521, 0.111764, 0.127819, 0.054041, 0.118725, 0.117119, 0.129303, 0.318141, 0.160902, 0.164708, 0.11067, 0.099992, 0.117565, 0.117125, 0.113972, 0.097246]"
O=c1oc2c(c(C)ccc2)c2c1C(CC(=O)C1OC1(C)C)(C)C(C)O2,"[-0.534637, 0.573891, -0.274559, 0.27493, -0.177615, 0.174614, -0.374322, -0.200707, -0.047433, -0.22852, 0.27956, -0.310102, 0.169594, -0.328616, 0.475655, -0.454025, -0.076403, -0.320098, 0.362519, -0.424951, -0.420674, -0.385339, 0.192311, -0.393938, -0.22329, 0.122768, 0.124037, 0.118405, 0.115156, 0.110473, 0.140499, 0.138281, 0.118968, 0.110278, 0.129525, 0.129394, 0.13141, 0.125894, 0.132941, 0.133836, 0.115486, 0.1178, 0.122017, 0.058436, 0.129088, 0.124044, 0.123417]"
CC(=O)Nc1c(C)ccc(I)c1C,"[-0.478137, 0.643556, -0.618802, -0.438605, 0.099638, 0.09282, -0.364407, -0.150054, -0.117958, -0.003363, -0.104166, 0.067208, -0.363171, 0.157897, 0.134668, 0.157017, 0.313441, 0.122401, 0.118032, 0.122648, 0.119149, 0.118559, 0.125149, 0.123677, 0.122802]"
CC(C)(N)c1cnc(-c2ccc(Br)cc2)o1,"[-0.394793, 0.331164, -0.422104, -0.724284, 0.139088, -0.0968, -0.416911, 0.33023, -0.007939, -0.080657, -0.13907, 0.119765, -0.136839, -0.142384, -0.096595, -0.199393, 0.123132, 0.119125, 0.116536, 0.118882, 0.118271, 0.11776, 0.296887, 0.287618, 0.135363, 0.119505, 0.129655, 0.132444, 0.122345]"
O=C(O[C@@]12c3c(cccc3)[C@@H]1CCCCCC2=NO)C,"[-0.534997, 0.689701, -0.329112, 0.195366, -0.050976, 0.061183, -0.13131, -0.096441, -0.110026, -0.102452, -0.085056, -0.126906, -0.124131, -0.12544, -0.110881, -0.176667, 0.143399, -0.203197, -0.378077, -0.497619, 0.11116, 0.100948, 0.10079, 0.110944, 0.095807, 0.076333, 0.073876, 0.067881, 0.057789, 0.061996, 0.065408, 0.063488, 0.070537, 0.090179, 0.099193, 0.380514, 0.15063, 0.155574, 0.160596]"
COC(=O)c1c(-c2cccc(F)c2)noc1N1CCCC1,"[-0.124048, -0.236911, 0.597075, -0.556187, -0.37367, 0.182451, 0.079509, -0.150906, -0.059128, -0.232701, 0.301003, -0.168555, -0.241935, -0.289925, -0.114515, 0.338262, -0.096376, -0.019798, -0.137698, -0.141387, -0.015207, 0.099441, 0.107444, 0.09867, 0.1139, 0.10861, 0.140071, 0.142075, 0.072893, 0.080837, 0.080051, 0.085892, 0.077717, 0.08625, 0.080248, 0.08655]"
COc1ccc2cc(C3N=c4cccnc4=N3)c(=O)oc2c1,"[-0.135214, -0.196739, 0.303928, -0.258198, -0.067994, -0.059312, -0.042639, -0.133155, 0.225893, -0.387959, 0.171121, -0.087092, -0.113903, 0.173953, -0.369565, 0.312416, -0.405348, 0.562501, -0.524734, -0.243988, 0.280323, -0.336692, 0.114508, 0.101313, 0.101346, 0.127787, 0.118361, 0.128095, 0.120304, 0.13299, 0.128084, 0.094529, 0.165081]"
COc1ccc(CCN(C)C(=N)N=C(N)N)cc1,"[-0.131461, -0.221077, 0.249523, -0.240547, -0.126742, 0.080484, -0.191996, -0.01613, -0.182194, -0.213141, 0.569468, -0.818133, -0.652707, 0.68548, -0.700764, -0.71255, -0.123035, -0.218369, 0.094099, 0.107774, 0.093775, 0.113098, 0.106541, 0.086882, 0.084661, 0.060937, 0.065367, 0.085706, 0.093881, 0.107191, 0.292957, 0.344608, 0.327423, 0.33047, 0.338508, 0.104193, 0.125819]"
O=C(NCc1c(N)cccc1)CC1(C)OOC2(C1)CCCCC2,"[-0.57167, 0.58276, -0.420657, 0.00994, -0.055874, 0.261533, -0.666638, -0.2354, -0.084732, -0.16047, -0.137068, -0.361834, 0.351606, -0.434064, -0.214978, -0.185359, 0.289201, -0.308855, -0.211554, -0.10942, -0.128957, -0.110473, -0.222043, 0.298105, 0.082589, 0.08578, 0.298581, 0.318393, 0.11507, 0.10076, 0.098443, 0.102857, 0.134501, 0.130414, 0.128457, 0.121441, 0.131628, 0.112788, 0.115155, 0.093499, 0.08677, 0.064779, 0.067193, 0.066484, 0.065158, 0.068831, 0.064957, 0.082179, 0.090195]"
O=C(O)C12CC3CC(CC(C(=O)O)(C1)C3(F)F)C2(F)F,"[-0.540139, 0.655541, -0.532349, -0.117431, -0.176992, -0.117473, -0.163792, -0.120714, -0.175258, -0.113306, 0.657426, -0.539977, -0.533264, -0.193251, 0.489447, -0.225527, -0.228978, 0.507567, -0.229884, -0.23309, 0.432121, 0.107491, 0.106856, 0.108944, 0.100332, 0.099526, 0.109458, 0.104576, 0.104788, 0.43269, 0.112253, 0.112408]"
s1c(NC(=O)OC)nc(C)c1CC1OC(CO)C(O)C(O)C1O,"[-0.018969, 0.322219, -0.454205, 0.719771, -0.58927, -0.258435, -0.117675, -0.477763, 0.2187, -0.375888, -0.077827, -0.193587, 0.145628, -0.32086, 0.077182, 0.062658, -0.542477, 0.111631, -0.555281, 0.122465, -0.571969, 0.125037, -0.551902, 0.349618, 0.114824, 0.107968, 0.108869, 0.124277, 0.129458, 0.123763, 0.110211, 0.108347, 0.050939, 0.053432, 0.071052, 0.05848, 0.379894, 0.050322, 0.378711, 0.056319, 0.388082, 0.056265, 0.379983]"
Cc1cccc(C(C#N)(CC(C)C#N)N2CCOCC2)c1,"[-0.373625, 0.176617, -0.166938, -0.079965, -0.138644, 0.029384, 0.150636, 0.237745, -0.418526, -0.228522, 0.053263, -0.352762, 0.289913, -0.455554, -0.218118, -0.079233, 0.04766, -0.295747, 0.044186, -0.079334, -0.199372, 0.120879, 0.117677, 0.124223, 0.109891, 0.103984, 0.106162, 0.115956, 0.109396, 0.094794, 0.124863, 0.123397, 0.124958, 0.067345, 0.083999, 0.051997, 0.078572, 0.051262, 0.078484, 0.067835, 0.087184, 0.114077]"
Cc1c(Cl)c(C2=CC(C(=O)N3CCCC3)=NC2)nc2ccccc12,"[-0.370946, 0.108728, -0.007031, -0.084251, 0.180668, 0.045842, -0.209049, 0.165416, 0.4262, -0.570372, -0.121977, -0.012026, -0.137033, -0.136523, -0.01988, -0.343309, -0.061674, -0.390116, 0.203581, -0.160605, -0.081616, -0.093124, -0.13213, -0.014286, 0.127516, 0.130432, 0.130501, 0.140913, 0.067538, 0.075461, 0.075881, 0.081442, 0.082758, 0.074473, 0.060663, 0.06921, 0.12636, 0.125281, 0.12001, 0.109608, 0.110007, 0.107456]"
CN1CCC(C(=O)c2nccn2CCc2cccn2C)CC1,"[-0.23042, -0.195135, -0.026989, -0.170567, -0.067748, 0.377516, -0.451879, 0.117681, -0.386884, -0.033217, -0.080519, 0.007078, -0.02558, -0.204214, 0.106668, -0.259337, -0.211805, -0.131252, 0.028358, -0.221067, -0.162029, -0.012749, 0.097866, 0.069077, 0.094008, 0.071378, 0.053367, 0.075983, 0.082005, 0.077535, 0.119057, 0.131879, 0.077708, 0.094781, 0.111569, 0.098193, 0.129519, 0.121471, 0.114073, 0.111266, 0.127114, 0.101169, 0.086913, 0.082531, 0.05016, 0.055469]"
CC(C)CC1NC(C(=O)O)Cc2c1[nH]c1ccccc21,"[-0.367434, 0.133336, -0.364629, -0.207339, 0.118752, -0.421555, 0.017108, 0.653586, -0.546709, -0.549073, -0.172731, -0.079416, 0.094391, -0.336919, 0.169123, -0.207324, -0.113349, -0.137608, -0.134395, -0.033782, 0.102082, 0.103283, 0.094849, 0.037941, 0.098341, 0.093503, 0.096204, 0.089553, 0.072566, 0.031286, 0.254543, 0.063091, 0.423433, 0.092868, 0.09713, 0.309695, 0.120502, 0.100153, 0.099526, 0.105417]"
CN1C[C@H]2CC[C@@H](CC1=O)N2C(=O)C(C)(C)NC(=O)c1cccs1,"[-0.224659, -0.112148, -0.093952, 0.100133, -0.17168, -0.180517, 0.150752, -0.30746, 0.511086, -0.591471, -0.222888, 0.431146, -0.559685, 0.266079, -0.411009, -0.403191, -0.457466, 0.55035, -0.535525, -0.126672, -0.135568, -0.118703, -0.184275, 0.119773, 0.105829, 0.12077, 0.09533, 0.097602, 0.079195, 0.058421, 0.08671, 0.087255, 0.089903, 0.094086, 0.07499, 0.125332, 0.124964, 0.132135, 0.126689, 0.113134, 0.12782, 0.127751, 0.131215, 0.292336, 0.132233, 0.12833, 0.15552]"
CC(C)(C)Sc1nnc(C(C)(C)C)c(=O)n1N,"[-0.389556, 0.307292, -0.404599, -0.39717, -0.163289, 0.251958, -0.288839, -0.147012, 0.049556, 0.23493, -0.38363, -0.385406, -0.386513, 0.399724, -0.506546, 0.045104, -0.528714, 0.125107, 0.118456, 0.127281, 0.115495, 0.117263, 0.119014, 0.115104, 0.12551, 0.120639, 0.115018, 0.113555, 0.109245, 0.108213, 0.106232, 0.111997, 0.110363, 0.114716, 0.114988, 0.304162, 0.300351]"
COc1cccc(OC)c1OCC(C)CC(=O)O,"[-0.12964, -0.182363, 0.172594, -0.271963, -0.072666, -0.252249, 0.176157, -0.194757, -0.123947, 0.013846, -0.231315, 0.022774, 0.059111, -0.359704, -0.316746, 0.70605, -0.567081, -0.564148, 0.096432, 0.110402, 0.095327, 0.118287, 0.107287, 0.127724, 0.092305, 0.096299, 0.091144, 0.061471, 0.056935, 0.065325, 0.10923, 0.111379, 0.104286, 0.125111, 0.121611, 0.425491]"
CC(C1CCCO1)n1c(N)nc2cc(Br)ccc12,"[-0.386962, 0.11969, 0.149103, -0.190179, -0.152881, 0.073283, -0.311686, -0.193359, 0.512497, -0.663672, -0.577762, 0.184631, -0.225353, 0.10784, -0.163299, -0.169447, -0.165959, 0.09004, 0.125435, 0.119058, 0.119534, 0.06324, 0.047473, 0.087712, 0.090057, 0.084284, 0.075563, 0.061473, 0.032221, 0.327251, 0.351846, 0.141839, 0.120153, 0.116333]"
O=C1CCc2cccc(I)c21,"[-0.480526, 0.469673, -0.255601, -0.164834, 0.121787, -0.163612, -0.038389, -0.141231, 0.070215, -0.084378, -0.127567, 0.12314, 0.122784, 0.098968, 0.098407, 0.119988, 0.11116, 0.120016]"
Clc1ccc(NS(=O)(=O)c2c3nsnc3ccc2C)cc1,"[-0.150585, 0.135845, -0.143219, -0.170122, 0.248475, -0.536888, 1.17263, -0.547784, -0.554978, -0.256155, 0.185435, -0.387136, 0.397493, -0.376785, 0.191101, -0.105276, -0.127583, 0.221605, -0.393777, -0.177476, -0.140033, 0.129475, 0.124783, 0.322115, 0.135179, 0.129142, 0.144285, 0.143228, 0.127205, 0.128834, 0.130967]"
CC1=C(C(=O)O)CC(=O)N1c1cc(Cl)ccc1Cl,"[-0.405521, 0.280638, -0.234667, 0.647718, -0.591392, -0.550953, -0.277874, 0.561365, -0.506709, -0.219102, 0.142032, -0.201641, 0.163169, -0.122057, -0.13323, -0.122762, 0.06813, -0.081447, 0.146925, 0.134573, 0.153849, 0.417363, 0.149736, 0.151154, 0.153017, 0.137273, 0.140414]"
O=C(Oc1cc(N2C(=O)[C@H]3[C@@H]4C(=C(C)C)[C@@H](C=C4)[C@H]3C2=O)ccc1)C,"[-0.532473, 0.69988, -0.297315, 0.277955, -0.27883, 0.222921, -0.267246, 0.523026, -0.484498, -0.160143, -0.011333, -0.059661, 0.128987, -0.36818, -0.36734, -0.009601, -0.145062, -0.142495, -0.162661, 0.524992, -0.485132, -0.19015, -0.056802, -0.215328, -0.502944, 0.153985, 0.118948, 0.089825, 0.114892, 0.113843, 0.111391, 0.113427, 0.111348, 0.115402, 0.089132, 0.12831, 0.123967, 0.118944, 0.124116, 0.114255, 0.13806, 0.153248, 0.160853, 0.165488]"
Cc1cccnc1NC(=O)c1ccc2nc(C)c(C)nc2c1,"[-0.365484, 0.035507, -0.102905, -0.168038, 0.091464, -0.378346, 0.323577, -0.449894, 0.550032, -0.516005, -0.033597, -0.098388, -0.147226, 0.165169, -0.377933, 0.24732, -0.40054, 0.245662, -0.397682, -0.374455, 0.162185, -0.174969, 0.126601, 0.123238, 0.122104, 0.115542, 0.119463, 0.085887, 0.299022, 0.123104, 0.124622, 0.133086, 0.133879, 0.133532, 0.131447, 0.131815, 0.133722, 0.127483]"
COc1cc(I)nc(Br)c1OC,"[-0.128826, -0.160239, 0.229884, -0.299525, 0.234556, -0.088946, -0.365756, 0.174297, -0.09404, 0.058643, -0.20063, -0.137906, 0.107662, 0.106196, 0.117322, 0.1449, 0.092473, 0.113736, 0.096198]"
Nc1c(OS(=O)(=O)c2ccccc2)c2ccccc2oc1=O,"[-0.582466, 0.018642, 0.157182, -0.350059, 1.186244, -0.541834, -0.54994, -0.121924, -0.068365, -0.085394, -0.054433, -0.083097, -0.070391, -0.094366, -0.099086, -0.121546, -0.074352, -0.202467, 0.239567, -0.241279, 0.535546, -0.518396, 0.32966, 0.309408, 0.128972, 0.122361, 0.116611, 0.120707, 0.129561, 0.10347, 0.111964, 0.108713, 0.140789]"
CCC(=O)CC(O)(c1ccccc1)C(F)(F)C(F)F,"[-0.309665, -0.215266, 0.514853, -0.464945, -0.34405, 0.216846, -0.54345, -0.0018, -0.129894, -0.083144, -0.092237, -0.085572, -0.12488, 0.336878, -0.192548, -0.197598, 0.32122, -0.197091, -0.192163, 0.103625, 0.093631, 0.103816, 0.09473, 0.119475, 0.121931, 0.139732, 0.385411, 0.116409, 0.109488, 0.106163, 0.108586, 0.111377, 0.070133]"
COC(=O)c1sccc1NC(=O)c1c(C)c(=O)on1C,"[-0.123285, -0.24646, 0.586913, -0.527079, -0.279958, 0.124329, -0.129262, -0.208, 0.248075, -0.385316, 0.53836, -0.509227, -0.034024, -0.046926, -0.332088, 0.515671, -0.507421, -0.223136, 0.070869, -0.26114, 0.11369, 0.105168, 0.10645, 0.164498, 0.13295, 0.318726, 0.13168, 0.131174, 0.137023, 0.137516, 0.130887, 0.119342]"
Cc1cc(C)c2c(c1)C(N)(C(=O)O)CCCS2,"[-0.37396, 0.174885, -0.233534, 0.140487, -0.375483, -0.047943, 0.013905, -0.21597, 0.14493, -0.696265, 0.603741, -0.56894, -0.538772, -0.181918, -0.110071, -0.137411, -0.085347, 0.117175, 0.117884, 0.118384, 0.111784, 0.118761, 0.111319, 0.121078, 0.104779, 0.290479, 0.300235, 0.427326, 0.089929, 0.097563, 0.087314, 0.076563, 0.104511, 0.092582]"
N#CC1c2ccccc2CCN1C(=O)c1ccccc1,"[-0.442196, 0.274454, 0.068288, -0.00601, -0.131352, -0.096351, -0.089601, -0.149702, 0.077861, -0.189943, -0.014804, -0.201756, 0.488288, -0.537815, -0.026162, -0.11805, -0.091033, -0.095403, -0.088757, -0.124111, 0.120894, 0.117801, 0.106772, 0.108136, 0.113417, 0.113109, 0.101768, 0.069836, 0.080255, 0.118402, 0.110644, 0.105362, 0.1097, 0.118062]"
COc1cc2c(c(N(C)c3ccccc3)c1OC)CCNC2,"[-0.132074, -0.183259, 0.151193, -0.292079, 0.044368, -0.022161, 0.024267, -0.136696, -0.21361, 0.20362, -0.218382, -0.080999, -0.157179, -0.080331, -0.205003, 0.065268, -0.179567, -0.133193, -0.170982, 0.018701, -0.433319, -0.001941, 0.097382, 0.108717, 0.096062, 0.11881, 0.091395, 0.109559, 0.098384, 0.10945, 0.098983, 0.097679, 0.101245, 0.106978, 0.090318, 0.09089, 0.095684, 0.084591, 0.083474, 0.065083, 0.03466, 0.243204, 0.043366, 0.067443]"
O=C1C2=CCCC3(Oc4c5c(cccc5ccc4)O3)[C@@H]2[C@H](O)[C@@H](O)C1,"[-0.491201, 0.456673, -0.098043, -0.035817, -0.112073, -0.268827, 0.439906, -0.29005, 0.252226, -0.166346, 0.254721, -0.23172, -0.068717, -0.185601, 0.11468, -0.188633, -0.064586, -0.230971, -0.302646, -0.174978, 0.157812, -0.550442, 0.199452, -0.568081, -0.308174, 0.110209, 0.098615, 0.100834, 0.111956, 0.111037, 0.13607, 0.105583, 0.112397, 0.113261, 0.103682, 0.13732, 0.113173, 0.067999, 0.359012, 0.041785, 0.376966, 0.13859, 0.122948]"
CCC1C(=O)N=C(SCC(=O)NC2CCCCC2)N=C1O,"[-0.323841, -0.077444, -0.26214, 0.589514, -0.504211, -0.543306, 0.399838, 0.031687, -0.278657, 0.57285, -0.609357, -0.445725, 0.16282, -0.17998, -0.113066, -0.130132, -0.10899, -0.181188, -0.528799, 0.55794, -0.43758, 0.086621, 0.123059, 0.128022, 0.089034, 0.103227, 0.140616, 0.154463, 0.144084, 0.313283, 0.048853, 0.07846, 0.07636, 0.068125, 0.063581, 0.071955, 0.067989, 0.064798, 0.052824, 0.078405, 0.075293, 0.380716]"
O=C(ON=C1CCSc2ccccc21)c1ccc(F)cc1,"[-0.501144, 0.557411, -0.178308, -0.202334, 0.210735, -0.187, -0.131382, -0.104505, 0.042502, -0.144738, -0.07008, -0.110484, -0.099451, -0.025998, -0.096028, -0.05795, -0.229889, 0.323937, -0.159971, -0.229675, -0.046567, 0.113185, 0.110224, 0.124714, 0.106485, 0.117134, 0.11027, 0.110716, 0.111314, 0.116292, 0.147267, 0.14848, 0.12484]"
CC(Sc1c[nH]nn1)c1ncc(C(C)(C)C)o1,"[-0.351593, -0.008605, -0.120344, 0.071449, -0.073872, -0.1123, -0.098798, -0.249575, 0.347856, -0.423608, -0.115841, 0.154849, 0.212556, -0.379942, -0.383614, -0.382051, -0.192009, 0.119052, 0.124484, 0.116767, 0.113283, 0.152463, 0.323687, 0.137675, 0.110304, 0.114769, 0.113179, 0.115037, 0.114045, 0.110155, 0.11262, 0.113598, 0.114325]"
O=C(O)Cc1nc(CCOc2ccccc2)oc1O,"[-0.542256, 0.718523, -0.536553, -0.294801, -0.010813, -0.466786, 0.386966, -0.25205, 0.079313, -0.250877, 0.267754, -0.252553, -0.069369, -0.14749, -0.069938, -0.223986, -0.257624, 0.348693, -0.494778, 0.432968, 0.150209, 0.14469, 0.119308, 0.131178, 0.068344, 0.069948, 0.119631, 0.104893, 0.101751, 0.100131, 0.13072, 0.394853]"
CNCc1cc(C2CC2)n(S(=O)(=O)c2ccccc2)c1,"[-0.178316, -0.412021, 0.001492, 0.036901, -0.315067, 0.147514, -0.073812, -0.223722, -0.227489, -0.211289, 1.136179, -0.560381, -0.557896, -0.120964, -0.070234, -0.0808, -0.05837, -0.081748, -0.076118, -0.120831, 0.082303, 0.068607, 0.093635, 0.243689, 0.053874, 0.065385, 0.144393, 0.097893, 0.117614, 0.118963, 0.111504, 0.10969, 0.128006, 0.12153, 0.120473, 0.122376, 0.124894, 0.122141]"
O=C(O)CNc1c(C(=O)c2ccccc2)oc2ccccc12,"[-0.532303, 0.677256, -0.555123, -0.121929, -0.295745, 0.153174, -0.056607, 0.347995, -0.502226, -0.011805, -0.104304, -0.101982, -0.087055, -0.103812, -0.107132, -0.187984, 0.229638, -0.199673, -0.069922, -0.127404, -0.103652, -0.093345, 0.437173, 0.118206, 0.116097, 0.285552, 0.109684, 0.106555, 0.101417, 0.105448, 0.108954, 0.141171, 0.108916, 0.109453, 0.105315]"
IC#CCOc1cncnc1,"[0.158264, -0.209497, -0.048997, 0.101761, -0.223422, 0.169204, -0.01626, -0.338825, 0.213536, -0.350958, 0.042106, 0.096795, 0.097396, 0.10494, 0.087408, 0.116548]"
CC(c1ccccc1)n1nnc(CN)c1-c1cccs1,"[-0.380638, 0.116797, 0.041267, -0.139515, -0.085706, -0.104468, -0.091188, -0.139167, 0.077263, -0.134215, -0.296874, 0.062088, 0.033904, -0.673948, 0.004732, -0.024396, -0.15074, -0.11355, -0.181769, 0.093193, 0.120739, 0.123604, 0.131694, 0.069431, 0.102668, 0.102424, 0.102889, 0.10584, 0.109198, 0.068775, 0.088723, 0.270911, 0.284429, 0.128338, 0.12605, 0.151216]"
CNC1=Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1,"[-0.160016, -0.375855, 0.564204, -0.557528, 0.312563, -0.249327, 0.205622, -0.108106, -0.255278, 0.194858, -0.080563, -0.298718, 1.239737, -0.568036, -0.57185, -0.571527, 0.108286, 0.093076, 0.106184, 0.309716, 0.149624, 0.154354, 0.358579]"
N=C(N)Nc1nc(CSCCC(N)=NS(N)(=O)=O)no1,"[-0.831997, 0.672278, -0.707296, -0.453822, 0.555276, -0.555863, 0.364425, -0.230244, -0.098245, -0.12422, -0.227951, 0.564542, -0.650679, -0.706827, 1.37366, -0.80189, -0.633869, -0.610192, -0.265075, -0.132356, 0.337665, 0.358104, 0.320214, 0.35198, 0.142233, 0.156085, 0.118428, 0.108421, 0.099019, 0.118574, 0.353152, 0.304098, 0.365551, 0.366822]"
CC(CN)N(C)c1ccccc1Oc1ccccc1,"[-0.388878, 0.141249, 0.019782, -0.695108, -0.196194, -0.219169, 0.084434, -0.171627, -0.105028, -0.100905, -0.194222, 0.161732, -0.232986, 0.263482, -0.218391, -0.07486, -0.141466, -0.064652, -0.230566, 0.114481, 0.1095, 0.118175, 0.049349, 0.036796, 0.064441, 0.287133, 0.278461, 0.083821, 0.093027, 0.101379, 0.120469, 0.104519, 0.105091, 0.129137, 0.133472, 0.105454, 0.101949, 0.104357, 0.12236]"
OCC1(CNCc2cccnc2)CC(O)C(O)C1,"[-0.513965, 0.057262, 0.100012, -0.047871, -0.405564, -0.024357, 0.039289, -0.081079, -0.146425, 0.081169, -0.345472, 0.030961, -0.261941, 0.183602, -0.574176, 0.199084, -0.577384, -0.264598, 0.387032, 0.048578, 0.065498, 0.049679, 0.064645, 0.239885, 0.052819, 0.081812, 0.107284, 0.11786, 0.083041, 0.085697, 0.097353, 0.089441, 0.048082, 0.340321, 0.044251, 0.358964, 0.094259, 0.094953]"
C#CC1(C)CC(C(=O)O)N(C(=O)OC(C)(C)C)C1,"[-0.389225, -0.008045, 0.207425, -0.385395, -0.209171, -0.002233, 0.648739, -0.545711, -0.54394, -0.252785, 0.68163, -0.587006, -0.356843, 0.45884, -0.438731, -0.439315, -0.424728, -0.075555, 0.245174, 0.121945, 0.119949, 0.120728, 0.108559, 0.106305, 0.107638, 0.419868, 0.121528, 0.128042, 0.124616, 0.129116, 0.12438, 0.126759, 0.123288, 0.123162, 0.122114, 0.103208, 0.085672]"
Cc1sc(C)c(CN2CCCCC2)c1CN1CCCCC1,"[-0.353656, 0.046205, -0.056911, 0.044919, -0.353651, -0.057015, -0.062262, -0.212412, -0.022322, -0.143699, -0.112074, -0.141793, -0.02007, -0.058969, -0.065139, -0.209623, -0.021056, -0.141497, -0.117139, -0.139282, -0.020853, 0.117759, 0.121445, 0.122653, 0.121315, 0.122612, 0.117698, 0.072394, 0.064967, 0.037597, 0.064376, 0.066383, 0.066224, 0.064461, 0.063952, 0.071573, 0.075423, 0.051464, 0.04825, 0.072743, 0.06686, 0.047513, 0.051117, 0.07219, 0.076288, 0.065105, 0.065726, 0.065087, 0.064768, 0.063355, 0.036998]"
Cn1ncnc1NS(=O)(=O)c1ccc(C#N)c(Cl)c1,"[-0.242605, 0.120406, -0.353448, 0.156808, -0.504752, 0.399667, -0.569238, 1.168778, -0.534073, -0.537595, -0.070794, -0.087044, -0.067213, 0.014845, 0.272082, -0.40107, 0.138774, -0.061362, -0.138694, 0.140879, 0.128149, 0.116624, 0.122598, 0.351872, 0.134167, 0.145904, 0.156334]"
COC(=O)c1ccc(Cl)cc1OCCC(C)(C)O,"[-0.125965, -0.250881, 0.603611, -0.535782, -0.187969, -0.051876, -0.20301, 0.193879, -0.129592, -0.297759, 0.280291, -0.234919, 0.081992, -0.281539, 0.438362, -0.4428, -0.415838, -0.592447, 0.104329, 0.111255, 0.103996, 0.12475, 0.132642, 0.138353, 0.06507, 0.078298, 0.094061, 0.100453, 0.117664, 0.124269, 0.119303, 0.125348, 0.116745, 0.122773, 0.372933]"
N#Cc1c(C2CCCO2)nn(-c2ncccn2)c1N,"[-0.494569, 0.318491, -0.25358, 0.151273, 0.168185, -0.181223, -0.150081, 0.072204, -0.302516, -0.34825, -0.018791, 0.470557, -0.414503, 0.157009, -0.221659, 0.164264, -0.411782, 0.369893, -0.61791, 0.065371, 0.093259, 0.087456, 0.078339, 0.084777, 0.046074, 0.056887, 0.103544, 0.138748, 0.106108, 0.354996, 0.327433]"
S(=O)(=O)([C@@H]([C@H](OCn1c(C=NO)[n+](CC)cc1)C)C)C,"[1.144415, -0.604655, -0.621336, -0.154577, 0.232716, -0.299167, 0.13961, -0.067695, 0.234813, -0.057881, -0.079144, -0.345241, 0.018325, 0.027516, -0.358188, -0.083703, -0.01429, -0.403346, -0.351906, -0.520847, 0.129173, 0.041337, 0.081839, 0.111142, 0.140467, 0.399776, 0.095727, 0.105637, 0.12617, 0.130309, 0.114366, 0.165987, 0.16174, 0.136282, 0.133829, 0.127617, 0.124914, 0.137988, 0.128082, 0.183801, 0.199371, 0.189026]"
CCCN(CCC)[C@H]1CCc2c(O)cccc2C1(C)C,"[-0.323941, -0.102458, -0.037094, -0.215932, -0.03635, -0.10023, -0.325066, 0.064221, -0.185591, -0.135866, -0.058416, 0.268397, -0.502767, -0.27587, -0.078028, -0.18764, 0.031104, 0.150512, -0.375935, -0.385613, 0.096557, 0.099036, 0.096608, 0.06918, 0.066203, 0.042547, 0.062402, 0.043057, 0.064731, 0.069103, 0.071123, 0.097006, 0.096959, 0.097255, 0.050417, 0.08305, 0.078379, 0.084981, 0.080514, 0.4035, 0.119519, 0.10173, 0.099381, 0.111721, 0.112069, 0.104153, 0.106675, 0.10351, 0.101197]"
S=c1[nH]nc(CCC2C(=O)OC(COCCC)C2)[nH]1,"[-0.574625, 0.373739, -0.178376, -0.327375, 0.335714, -0.206137, -0.121604, -0.108672, 0.593809, -0.524568, -0.31236, 0.17123, -0.018246, -0.269449, 0.063453, -0.10327, -0.328122, -0.232319, -0.361402, 0.332036, 0.113701, 0.124837, 0.099533, 0.079605, 0.110199, 0.058551, 0.075499, 0.080709, 0.060119, 0.04557, 0.073309, 0.074047, 0.103077, 0.096948, 0.095756, 0.094276, 0.106067, 0.30474]"
Cl/C(C1=CC(=O)[C@]23[C@](O)(C1=O)OC(C)(C)[C@H]2C3)=C\C,"[-0.11858, 0.067532, -0.006163, -0.187332, 0.453523, -0.452322, -0.103118, 0.373087, -0.571331, 0.341865, -0.399389, -0.376056, 0.390758, -0.423617, -0.422092, -0.112674, -0.226307, -0.055525, -0.326726, 0.144693, 0.397059, 0.125916, 0.126418, 0.122658, 0.128829, 0.123591, 0.11691, 0.121002, 0.131534, 0.132959, 0.11828, 0.120094, 0.122904, 0.121622]"
CC(C)(C)c1cn2c(CCC(=O)O)csc2n1,"[-0.380434, 0.222194, -0.37658, -0.376924, 0.139835, -0.201346, -0.038317, 0.178592, -0.159126, -0.276582, 0.706405, -0.560013, -0.566938, -0.308718, 0.055521, 0.212536, -0.465324, 0.105802, 0.106287, 0.113364, 0.110901, 0.108208, 0.106724, 0.108052, 0.111021, 0.106214, 0.133669, 0.105961, 0.112936, 0.128636, 0.133924, 0.423355, 0.180166]"
Cc1cc(C(=O)O)c(O)c(S(=O)(=O)Nc2c(F)cccc2F)c1,"[-0.369846, 0.133689, -0.093202, -0.211158, 0.661126, -0.558147, -0.525352, 0.348876, -0.455582, -0.229142, 1.199142, -0.577232, -0.552497, -0.519183, 0.013109, 0.235784, -0.133555, -0.241855, -0.047306, -0.243043, 0.228901, -0.139525, -0.087585, 0.122479, 0.121244, 0.121848, 0.121604, 0.430337, 0.393932, 0.324644, 0.143098, 0.118302, 0.145517, 0.120578]"
Cc1nn(C)c(N(C)C(C)c2cccs2)c1N,"[-0.358857, 0.13293, -0.411146, 0.133685, -0.234325, 0.049157, -0.186536, -0.223623, 0.142049, -0.389283, -0.011626, -0.183196, -0.11572, -0.203891, 0.054797, 0.044531, -0.625087, 0.113554, 0.126816, 0.116911, 0.106342, 0.134284, 0.108406, 0.112886, 0.081779, 0.09767, 0.046724, 0.124559, 0.117524, 0.11528, 0.125413, 0.119344, 0.149447, 0.287665, 0.301539]"
CC(c1cccc(N)c1)N(C)S(=O)(=O)C(F)F,"[-0.392562, 0.142652, 0.075976, -0.21023, -0.069304, -0.244973, 0.31204, -0.680592, -0.275806, -0.298477, -0.209819, 1.01474, -0.522573, -0.519001, 0.275001, -0.173096, -0.17103, 0.124501, 0.121689, 0.115134, 0.064877, 0.10416, 0.104268, 0.119531, 0.33225, 0.323138, 0.120599, 0.115342, 0.117915, 0.100248, 0.083401]"
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)NC2,"[-0.420181, 0.347897, -0.465285, -0.106386, 0.06018, -0.123635, 0.128866, -0.143637, -0.149889, 0.157946, -0.13191, -0.185024, 0.014957, 0.112254, -0.068329, -0.121027, -0.118058, -0.069511, -0.229077, 0.265735, -0.158803, -0.427963, -0.039319, 0.149745, 0.132887, 0.133709, 0.12299, 0.132115, 0.136636, 0.119171, 0.04651, 0.114428, 0.10701, 0.110582, 0.139204, 0.247816, 0.074891, 0.102505]"
[O-][N+](=O)c1ccc(C2=Nc3nc4n(c3C(=O)[C@H](C)N2)cccc4)cc1,"[-0.391432, 0.581682, -0.39064, 0.049281, -0.101356, -0.115152, 0.02548, 0.382792, -0.481578, 0.339249, -0.513922, 0.314173, 0.024285, -0.166071, 0.364914, -0.467731, 0.118507, -0.380864, -0.389862, 0.023534, -0.17224, -0.054864, -0.195654, -0.096642, -0.101807, 0.133346, 0.126595, 0.067876, 0.122019, 0.123209, 0.131934, 0.307746, 0.123368, 0.130445, 0.120684, 0.145288, 0.127828, 0.135581]"
[O-][N+](=O)c1c(NC(=O)NOC(C(=O)OC)(C)C)cccc1,"[-0.38694, 0.586753, -0.388014, -0.046461, 0.242311, -0.452653, 0.656164, -0.537306, -0.311957, -0.194148, 0.244409, 0.540811, -0.503738, -0.241356, -0.129009, -0.425427, -0.419749, -0.202478, -0.033249, -0.114193, -0.102393, 0.312352, 0.300176, 0.103496, 0.112069, 0.106841, 0.129619, 0.138377, 0.127701, 0.137435, 0.132456, 0.12498, 0.120413, 0.118091, 0.121153, 0.133465]"
O=C1N(CC2CC2)C(c2cscn2)NC12CCCC2,"[-0.527124, 0.440191, -0.217157, -0.012567, -0.031728, -0.241439, -0.239747, 0.204953, 0.147569, -0.239971, 0.09019, 0.014183, -0.353187, -0.506266, 0.164204, -0.183683, -0.111622, -0.120484, -0.188823, 0.086758, 0.070422, 0.087362, 0.105766, 0.102812, 0.109176, 0.111524, 0.060025, 0.159997, 0.138404, 0.27078, 0.083553, 0.077457, 0.067237, 0.064042, 0.071488, 0.069485, 0.086694, 0.089526]"
CCOC(=O)C1C(=O)CCN(Cc2ccccc2)C1=O,"[-0.366162, 0.126121, -0.290636, 0.626953, -0.53067, -0.368852, 0.5254, -0.457708, -0.295904, -0.012769, -0.16753, -0.069897, 0.073635, -0.157383, -0.093714, -0.104375, -0.088638, -0.136554, 0.502296, -0.540339, 0.117402, 0.116192, 0.117506, 0.068077, 0.073095, 0.170954, 0.134409, 0.133935, 0.077619, 0.097521, 0.103958, 0.086431, 0.106014, 0.104484, 0.104079, 0.106705, 0.108344]"
CC(C)c1ccc(C(N)c2cccs2)c(=O)n1C(C)C,"[-0.362742, 0.080493, -0.367381, 0.186082, -0.277787, -0.051001, -0.125262, 0.173653, -0.701736, -0.023617, -0.179522, -0.113254, -0.203578, 0.035911, 0.440851, -0.570984, -0.149246, 0.22224, -0.39279, -0.393189, 0.107684, 0.108668, 0.106332, 0.066337, 0.114216, 0.108242, 0.112762, 0.117059, 0.112847, 0.079222, 0.274212, 0.292324, 0.129763, 0.118949, 0.147943, 0.075584, 0.106611, 0.122545, 0.122537, 0.111355, 0.117729, 0.119939]"
CC(C)Cn1ncc(-c2nc(C3CCCCCN3)no2)c1C(F)F,"[-0.362677, 0.110854, -0.366292, -0.099634, 0.171989, -0.285141, 0.004711, -0.150056, 0.395406, -0.480949, 0.297515, 0.091037, -0.178203, -0.113116, -0.124561, -0.154953, 0.030133, -0.458476, -0.277352, -0.093975, -0.029987, 0.414062, -0.213729, -0.218685, 0.111961, 0.108205, 0.105864, 0.052589, 0.109977, 0.102621, 0.107597, 0.098886, 0.098545, 0.137835, 0.071762, 0.080649, 0.085073, 0.06602, 0.070423, 0.06559, 0.063974, 0.075851, 0.067895, 0.050324, 0.070557, 0.234615, 0.055267]"
CCC(C)(C(=O)O)C1CS(=O)(=O)c2ccccc21,"[-0.33486, -0.123278, 0.025876, -0.382261, 0.635066, -0.548272, -0.528647, -0.027459, -0.3427, 1.114639, -0.599816, -0.601586, -0.145543, -0.066281, -0.095589, -0.070132, -0.127526, 0.07189, 0.11396, 0.11084, 0.102932, 0.080996, 0.088936, 0.124828, 0.120096, 0.118207, 0.42134, 0.088296, 0.149575, 0.161549, 0.121556, 0.117167, 0.113643, 0.112559]"
S=C1NC(=O)C(C(=CC)CC)(CCC)C(=O)N1,"[-0.483762, 0.450038, -0.416333, 0.554808, -0.482689, -0.136934, 0.040106, -0.096753, -0.314103, -0.117506, -0.321741, -0.149732, -0.080382, -0.331129, 0.558803, -0.479501, -0.421599, 0.34339, 0.09302, 0.11489, 0.118054, 0.11029, 0.085344, 0.080588, 0.102554, 0.103197, 0.105111, 0.092342, 0.091588, 0.064663, 0.07876, 0.096409, 0.103002, 0.103516, 0.341691]"
S(=O)(=O)(N[C@@H](C(=O)OC=C)Cc1ccccc1)c1ccc(C)cc1,"[1.171255, -0.589558, -0.593447, -0.565399, 0.04478, 0.563052, -0.517972, -0.240019, 0.132307, -0.39826, -0.217672, 0.098901, -0.155035, -0.09628, -0.110021, -0.09325, -0.152421, -0.135395, -0.076875, -0.155662, 0.192409, -0.389029, -0.151784, -0.071008, 0.330814, 0.09383, 0.108524, 0.161448, 0.162913, 0.109508, 0.110517, 0.110413, 0.107031, 0.106733, 0.107007, 0.11257, 0.126048, 0.127584, 0.127537, 0.127801, 0.132893, 0.124916, 0.118294]"
[O-][N+](=O)c1oc2c(c3c(cc2)cccc3)c1CCO,"[-0.400551, 0.556523, -0.3896, 0.09529, -0.178391, 0.237002, -0.107918, 0.059111, 0.048428, -0.097423, -0.192717, -0.132483, -0.097893, -0.079256, -0.139121, 0.037308, -0.213259, 0.129171, -0.546579, 0.120402, 0.150621, 0.11313, 0.10786, 0.111923, 0.103177, 0.103623, 0.108761, 0.061652, 0.054331, 0.376879]"
CSc1cncc(OC2CC2)c1OC(C)(C)C,"[-0.348256, -0.077204, -0.089461, 0.041624, -0.338029, -0.036186, 0.104256, -0.21242, 0.160356, -0.268159, -0.261023, 0.179987, -0.276093, 0.442938, -0.438115, -0.420419, -0.427238, 0.124785, 0.149624, 0.129358, 0.08608, 0.098293, 0.070708, 0.125318, 0.129812, 0.134084, 0.11948, 0.120083, 0.122695, 0.133595, 0.127471, 0.11659, 0.119409, 0.107398, 0.11861, 0.130049]"
CCOc1ccccc1C(C)OC(=O)c1cnc(C2CCCO2)s1,"[-0.374439, 0.117743, -0.250811, 0.223496, -0.242027, -0.072198, -0.140955, -0.114067, -0.075523, 0.233951, -0.399597, -0.304922, 0.590751, -0.522559, -0.190912, 0.065654, -0.357541, 0.141279, 0.161887, -0.176956, -0.153804, 0.071649, -0.315492, 0.090791, 0.109921, 0.117536, 0.119917, 0.07012, 0.054714, 0.121382, 0.102078, 0.104101, 0.105637, 0.057081, 0.126861, 0.123237, 0.12388, 0.120694, 0.07401, 0.096047, 0.091882, 0.088585, 0.082116, 0.05807, 0.046732]"
O=P(O)(O)SCCNCCC1=NCCN1,"[-0.793418, 1.307861, -0.694151, -0.662686, -0.291681, -0.113557, 0.022213, -0.447018, 0.02533, -0.258783, 0.415943, -0.525332, 0.005946, 0.004503, -0.455931, 0.472551, 0.467196, 0.10897, 0.109829, 0.052253, 0.084414, 0.230016, 0.077361, 0.065371, 0.111178, 0.11378, 0.069966, 0.069185, 0.070753, 0.059196, 0.298745]"
Cc1cc(Cl)c2cc(Cl)cc(C(C)O)c2n1,"[-0.405804, 0.346854, -0.267014, 0.153805, -0.095096, -0.014791, -0.20226, 0.163147, -0.126005, -0.174747, 0.012131, 0.268876, -0.409831, -0.575461, 0.164625, -0.404982, 0.131207, 0.131545, 0.130157, 0.146302, 0.122188, 0.129619, 0.033284, 0.122236, 0.120222, 0.115619, 0.384173]"
Cc1cccc(C(Sc2cnn(C)c2)C(C)N)c1,"[-0.37663, 0.167176, -0.175992, -0.084117, -0.151388, 0.096725, -0.0909, -0.151931, -0.052051, -0.048233, -0.330685, 0.228631, -0.252652, -0.134145, 0.233139, -0.380347, -0.718472, -0.216077, 0.117044, 0.119203, 0.116785, 0.105347, 0.101575, 0.102186, 0.084751, 0.129837, 0.120784, 0.120321, 0.135885, 0.146672, 0.043098, 0.113079, 0.112602, 0.109537, 0.263067, 0.285532, 0.110642]"
COC(CNS(=O)(=O)c1cncc(N)c1)OC,"[-0.124001, -0.298343, 0.318905, -0.054171, -0.543473, 1.172989, -0.584705, -0.56607, -0.133331, 0.041429, -0.303985, -0.022306, 0.268834, -0.671968, -0.172731, -0.290773, -0.132266, 0.081025, 0.101313, 0.085561, 0.02688, 0.097996, 0.089058, 0.320404, 0.099796, 0.105381, 0.340366, 0.338035, 0.140822, 0.106879, 0.078781, 0.083669]"
O=C(NC1CC1)c1nnn2c1COC(c1ccc(Cl)cc1)C2,"[-0.573968, 0.519086, -0.405199, 0.151155, -0.265002, -0.264176, -0.072471, -0.234157, -0.153234, 0.116977, 0.075142, 0.009705, -0.282164, 0.135477, 0.032921, -0.122353, -0.154581, 0.158507, -0.144175, -0.155617, -0.105867, -0.120611, 0.297973, 0.089093, 0.116986, 0.121673, 0.118597, 0.121499, 0.089398, 0.114207, 0.059679, 0.118705, 0.129049, 0.130529, 0.119581, 0.109096, 0.118538]"
S(c1ccc(F)cc1)c1c(C)sc2nc(N)[nH]c(=O)c12,"[-0.048443, 0.038111, -0.096216, -0.220537, 0.294966, -0.170128, -0.223578, -0.10285, -0.026108, 0.048418, -0.357095, 0.0183, 0.204842, -0.546066, 0.616978, -0.692793, -0.464055, 0.563084, -0.557757, -0.233072, 0.115477, 0.141447, 0.144072, 0.116503, 0.128959, 0.133383, 0.120939, 0.357473, 0.356161, 0.339586]"
O=c1oc2c(c(OCC3OC3)cc(OCC3OC3)c2)c(C)c1,"[-0.548045, 0.607177, -0.257803, 0.315711, -0.2275, 0.284247, -0.208048, 0.019332, 0.100972, -0.295952, -0.091084, -0.401801, 0.334698, -0.228227, 0.023334, 0.098645, -0.296621, -0.093699, -0.403032, 0.257682, -0.38367, -0.388467, 0.090374, 0.077593, 0.085555, 0.109161, 0.106624, 0.149399, 0.089694, 0.077114, 0.088066, 0.106213, 0.110202, 0.153327, 0.120266, 0.135434, 0.131264, 0.151861]"
CN1CCC(O)(C(O)(c2ccccc2)c2ccccc2)CC1,"[-0.230491, -0.19316, -0.021804, -0.235243, 0.293248, -0.565757, 0.173413, -0.553115, 0.015058, -0.129159, -0.09718, -0.105375, -0.093759, -0.140642, 0.021056, -0.1351, -0.096197, -0.106789, -0.093203, -0.121792, -0.239359, -0.003847, 0.09777, 0.072575, 0.093638, 0.047676, 0.075908, 0.102092, 0.085317, 0.374437, 0.375944, 0.114169, 0.103994, 0.102631, 0.10412, 0.099203, 0.107071, 0.103356, 0.101979, 0.101996, 0.102747, 0.102545, 0.088895, 0.054372, 0.046761]"
Cn1nc(C2CC2)c(I)c1C#N,"[-0.258319, 0.216773, -0.325334, 0.154028, -0.037787, -0.221424, -0.220879, -0.140926, 0.012089, 0.012684, 0.256236, -0.405881, 0.147615, 0.132069, 0.132246, 0.10068, 0.104789, 0.118226, 0.117361, 0.105754]"
Nc1c(Br)cc(Br)nc1C(=O)O,"[-0.599837, 0.242854, 0.038959, -0.063029, -0.181307, 0.234613, -0.134224, -0.310181, -0.021113, 0.62716, -0.559373, -0.52067, 0.323533, 0.342863, 0.155321, 0.424431]"
Cn1c(=O)n(C2OC(CO)C(O)C2O)c2nc(N)n(N)c(=O)c12,"[-0.199829, -0.083106, 0.546003, -0.561763, -0.269579, 0.252988, -0.33983, 0.119089, 0.033324, -0.534095, 0.129072, -0.562905, 0.107206, -0.541718, 0.30618, -0.554359, 0.538748, -0.657183, -0.067297, -0.517791, 0.429465, -0.557838, -0.195989, 0.107753, 0.122957, 0.117667, 0.073206, 0.067468, 0.085317, 0.047958, 0.353661, 0.058309, 0.389083, 0.083013, 0.373077, 0.335951, 0.364375, 0.3026, 0.298808]"
NC(=O)c1nc2c(s1)CCN(C(=O)c1cccnc1)CC2,"[-0.681349, 0.57941, -0.570739, 0.028497, -0.355209, 0.164156, -0.040926, 0.06975, -0.161889, -0.022564, -0.192319, 0.469597, -0.543014, -0.071403, -0.066056, -0.138162, 0.095206, -0.333943, 0.072927, -0.007656, -0.195912, 0.335266, 0.364941, 0.107624, 0.113155, 0.084098, 0.079287, 0.123295, 0.123944, 0.087242, 0.096136, 0.088969, 0.076764, 0.117796, 0.103082]"
CN(C)C(=O)c1c(O)cccc1NS(C)(=O)=O,"[-0.227653, -0.056533, -0.220856, 0.486536, -0.574377, -0.272064, 0.327213, -0.47348, -0.301868, -0.026713, -0.26074, 0.28602, -0.544492, 1.279226, -0.537403, -0.588572, -0.581764, 0.10716, 0.105752, 0.096155, 0.103323, 0.101215, 0.12216, 0.400472, 0.128406, 0.11026, 0.11821, 0.318592, 0.196999, 0.1906, 0.188215]"
COC(=O)C1c2ccsc2CCN1C(=O)c1ccccc1SC,"[-0.123382, -0.250177, 0.560998, -0.508825, -0.0231, -0.013787, -0.152564, -0.195332, 0.054291, 0.002294, -0.171397, -0.006284, -0.192015, 0.473649, -0.540076, -0.070715, -0.100991, -0.111428, -0.083926, -0.146142, 0.035887, -0.042287, -0.355073, 0.11212, 0.105968, 0.102808, 0.106779, 0.133466, 0.153027, 0.113799, 0.107012, 0.056581, 0.082996, 0.120706, 0.11005, 0.109713, 0.115415, 0.134825, 0.138968, 0.156149]"
O=C1C2=C[C@@H]3C(=O)[C@@]4(CC=C(C)C)OC(C)(C)[C@H]([C@@]24O[C@H](C)C1)C3,"[-0.496119, 0.478979, -0.152109, -0.044011, -0.096165, 0.403161, -0.420577, 0.117015, -0.172478, -0.194237, 0.172864, -0.365966, -0.377511, -0.312819, 0.366101, -0.426322, -0.429894, -0.157984, 0.173336, -0.296627, 0.262933, -0.396225, -0.336898, -0.156406, 0.13242, 0.102683, 0.093227, 0.092808, 0.088874, 0.11257, 0.11232, 0.10973, 0.113591, 0.107447, 0.108787, 0.127264, 0.121245, 0.122413, 0.120491, 0.115123, 0.120471, 0.098925, 0.033275, 0.12003, 0.119142, 0.124555, 0.129991, 0.136926, 0.099359, 0.094294]"
CC(C)(C)OOCN(Cc1ccccc1)Cc1ccco1,"[-0.433314, 0.404913, -0.418954, -0.427179, -0.220045, -0.152943, 0.101608, -0.191731, -0.079647, 0.088988, -0.126646, -0.091155, -0.104379, -0.092435, -0.155165, -0.097004, 0.195697, -0.254344, -0.202377, 0.007133, -0.160062, 0.125659, 0.113305, 0.116614, 0.121542, 0.126926, 0.122299, 0.124909, 0.121645, 0.119215, 0.062191, 0.046456, 0.055068, 0.078798, 0.107936, 0.098486, 0.099685, 0.098663, 0.099886, 0.096681, 0.084587, 0.141878, 0.135729, 0.110882]"
O=C1N(C(c2oc3c(n2)cccc3)C)C(=O)c2c1cccc2,"[-0.460432, 0.505152, -0.288479, 0.111519, 0.36956, -0.219729, 0.177996, 0.130593, -0.452601, -0.152579, -0.113782, -0.092437, -0.190148, -0.376249, 0.504712, -0.473117, -0.067152, -0.069651, -0.075435, -0.075045, -0.077186, -0.074388, 0.104116, 0.129523, 0.109575, 0.10743, 0.137135, 0.129035, 0.128447, 0.128083, 0.126518, 0.116126, 0.116997, 0.125895]"
CC(C)(CO)COc1cccc(Br)c1,"[-0.381183, 0.172527, -0.37824, 0.061914, -0.529321, 0.000585, -0.216815, 0.284648, -0.224487, -0.04661, -0.191819, 0.145081, -0.140566, -0.295739, 0.104046, 0.112584, 0.110369, 0.111794, 0.103639, 0.109851, 0.043444, 0.044037, 0.367242, 0.06829, 0.0675, 0.13225, 0.109258, 0.123162, 0.132562]"
s1c2c(nc1C1=C(N)N(c3c(OC)cccc3)CC1=O)cccc2,"[-0.021146, -0.028219, 0.189334, -0.428512, 0.239374, -0.342619, 0.435911, -0.591643, -0.202193, 0.059991, 0.187055, -0.18572, -0.129268, -0.234293, -0.062278, -0.127616, -0.150574, -0.150363, 0.430946, -0.506096, -0.178143, -0.10123, -0.114723, -0.127059, 0.33017, 0.344416, 0.097897, 0.115389, 0.100346, 0.12496, 0.107087, 0.108072, 0.126718, 0.118867, 0.116507, 0.121888, 0.103875, 0.105776, 0.117116]"
Cc1nn2c(=O)c(-c3cccs3)n[nH]c2c1CC(=O)O,"[-0.38268, 0.234944, -0.345829, 0.012098, 0.431878, -0.470351, 0.0175, -0.027473, -0.153184, -0.117197, -0.190068, 0.088946, -0.156309, -0.14333, 0.180109, -0.151451, -0.268859, 0.711343, -0.552108, -0.536124, 0.133282, 0.143629, 0.131955, 0.124904, 0.125967, 0.151825, 0.304815, 0.138811, 0.134172, 0.428785]"
s1c(-c2c(=O)n(C)[nH]c2NC(=O)C)nnc1C,"[-0.005629, 0.179637, -0.291842, 0.453405, -0.511976, -0.052177, -0.234951, -0.324725, 0.377746, -0.468041, 0.663882, -0.550233, -0.488835, -0.225503, -0.271163, 0.228111, -0.391386, 0.129173, 0.115408, 0.109247, 0.309638, 0.340732, 0.162483, 0.145359, 0.167005, 0.143141, 0.143196, 0.148299]"
Fc1ccnc[n+]1-c1cc(OC[C@@H]2CCN2)cnc1Cl,"[-0.082644, 0.464867, -0.25328, 0.229929, -0.295644, 0.262222, -0.083968, 0.058051, -0.193544, 0.24202, -0.214792, -0.003688, 0.137184, -0.216877, 0.017422, -0.480252, 0.001225, -0.278821, 0.18925, -0.075542, 0.204396, 0.147006, 0.150117, 0.169982, 0.07997, 0.07948, 0.055932, 0.088326, 0.094078, 0.059069, 0.06799, 0.258035, 0.122499]"
S(=O)(=O)(NN=C(N)C(=O)OCC)c1ccc(C)cc1,"[1.156591, -0.558928, -0.581391, -0.358578, -0.198595, 0.205435, -0.674553, 0.51311, -0.523106, -0.279868, 0.124619, -0.374385, -0.128356, -0.053423, -0.155153, 0.195587, -0.386371, -0.159172, -0.064313, 0.301092, 0.323733, 0.321932, 0.068905, 0.065257, 0.119013, 0.120706, 0.117184, 0.114563, 0.120645, 0.130491, 0.124884, 0.124502, 0.122642, 0.125301]"
Nc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(F)(F)F)s1,"[-0.63741, 0.408161, -0.508674, 0.091393, 0.195646, -0.224869, -0.124286, -0.118662, 1.338005, -0.823255, -0.684616, -0.680816, -0.127701, -0.037792, -0.362782, 0.795236, -0.26242, -0.256918, -0.2634, -0.025787, 0.368425, 0.376287, 0.149991, 0.159048, 0.462314, 0.464156, 0.170185, 0.16054]"
OC1C(NC2CC=CC2)c2ccccc2C12CCNCC2,"[-0.531978, 0.159115, 0.05383, -0.487182, 0.177147, -0.173262, -0.122054, -0.124812, -0.169218, -0.001956, -0.139552, -0.109563, -0.10741, -0.14158, 0.019455, 0.067924, -0.207478, 0.016477, -0.460666, 0.025172, -0.19467, 0.368715, 0.035457, 0.073167, 0.243197, 0.018388, 0.080078, 0.076813, 0.103684, 0.103866, 0.079725, 0.088996, 0.103608, 0.100975, 0.102565, 0.103551, 0.07861, 0.074565, 0.050947, 0.061011, 0.230164, 0.0592, 0.058423, 0.085993, 0.070565]"
CC(=O)N[C@@H](C)[C@@]12C[C@@H]3C[C@@H](C[C@@](C(=O)O)(C3)C1)C2,"[-0.47475, 0.631828, -0.629997, -0.458171, 0.159149, -0.394801, 0.094373, -0.216627, 0.047861, -0.192592, 0.047076, -0.196289, 0.023424, 0.64388, -0.563988, -0.551795, -0.199477, -0.219674, -0.206488, 0.145023, 0.151196, 0.145699, 0.298132, 0.050309, 0.116843, 0.116624, 0.114011, 0.078754, 0.08055, 0.054435, 0.075748, 0.076302, 0.05494, 0.085549, 0.085639, 0.425532, 0.084861, 0.085781, 0.085239, 0.08743, 0.081126, 0.077334]"
CC1=C(C)C23Cn4c(=O)n(-c5ccccc5)c(=O)n4C2(C)C1(C)C3C,"[-0.348866, 0.029591, 0.033821, -0.351804, 0.007995, -0.058706, -0.160425, 0.559832, -0.523048, -0.289235, 0.215328, -0.174602, -0.085065, -0.106385, -0.086318, -0.173304, 0.577464, -0.514414, -0.204364, 0.165978, -0.413168, 0.064002, -0.359281, -0.024863, -0.34507, 0.115077, 0.114729, 0.115343, 0.116962, 0.11657, 0.115123, 0.098822, 0.094223, 0.12541, 0.109211, 0.104841, 0.110958, 0.129992, 0.131523, 0.123523, 0.12337, 0.112915, 0.111467, 0.117356, 0.067749, 0.104205, 0.1083, 0.097238]"
CCC(C)NC(CC)(C(=O)OC)c1ccc(O)cc1,"[-0.32386, -0.139255, 0.219319, -0.378262, -0.500061, 0.102385, -0.151812, -0.320879, 0.547883, -0.525748, -0.235947, -0.124134, 0.015831, -0.107422, -0.228627, 0.325577, -0.51771, -0.259382, -0.085549, 0.098426, 0.097411, 0.097711, 0.070845, 0.074559, 0.032056, 0.110049, 0.104985, 0.109236, 0.235232, 0.086208, 0.081336, 0.10288, 0.107415, 0.096113, 0.10664, 0.102591, 0.110252, 0.101411, 0.130023, 0.406466, 0.123952, 0.101859]"
Cc1c(-c2cccc(CO)c2)c(C(F)(F)F)nn1C,"[-0.380355, 0.129485, -0.109171, 0.092791, -0.153199, -0.081497, -0.148061, 0.076896, 0.083084, -0.538422, -0.19869, -0.101298, 0.775572, -0.258422, -0.252172, -0.247938, -0.323347, 0.180243, -0.244025, 0.131047, 0.137406, 0.129003, 0.109788, 0.102575, 0.111042, 0.060703, 0.050452, 0.374086, 0.110374, 0.118743, 0.142085, 0.121224]"
O=C(OC)CC1Oc2c(cc3c(oc4c3C(=O)CC(C)(C)C4)c2)O1,"[-0.533768, 0.639557, -0.263925, -0.126761, -0.390031, 0.398502, -0.277203, 0.170554, 0.144321, -0.218095, -0.011726, 0.184081, -0.189838, 0.268756, -0.235957, 0.485625, -0.494118, -0.321085, 0.258409, -0.391, -0.394788, -0.272787, -0.293519, -0.275847, 0.103706, 0.102817, 0.112206, 0.155148, 0.159519, 0.052459, 0.146333, 0.118162, 0.112723, 0.114055, 0.111891, 0.107691, 0.116999, 0.113615, 0.108028, 0.116935, 0.12086, 0.167496]"
O=C(NC1=NC2C(c3c(cc(OC)cc3)CC2)C1)C,"[-0.570555, 0.654163, -0.456425, 0.418852, -0.514075, 0.145694, -0.041524, -0.011409, 0.080295, -0.282098, 0.25595, -0.219269, -0.130045, -0.258223, -0.125851, -0.150279, -0.171205, -0.268269, -0.481701, 0.32527, 0.05422, 0.074157, 0.131702, 0.094145, 0.107481, 0.094343, 0.117795, 0.10831, 0.087052, 0.086062, 0.077354, 0.080401, 0.112258, 0.110992, 0.153393, 0.156344, 0.154697]"
COc1cccc(F)c1-c1ccc(C(=O)O)c(Cl)n1,"[-0.130716, -0.197683, 0.257878, -0.267839, -0.025309, -0.27447, 0.296291, -0.146336, -0.22064, 0.291123, -0.177784, -0.016097, -0.157988, 0.6701, -0.552207, -0.546691, 0.30003, -0.106759, -0.392779, 0.099218, 0.101241, 0.113928, 0.123695, 0.114633, 0.144631, 0.13393, 0.129869, 0.436732]"
COc1ccc2c(c1)CC(c1cccnc1OC)NC2c1ccccn1,"[-0.129463, -0.220795, 0.263206, -0.252174, -0.099448, -0.029973, 0.099509, -0.280219, -0.21407, 0.144926, -0.098153, -0.063148, -0.196818, 0.100796, -0.431586, 0.361522, -0.220894, -0.126545, -0.449473, 0.069809, 0.216833, -0.180241, -0.035271, -0.16393, 0.090543, -0.390846, 0.09408, 0.09417, 0.107739, 0.119782, 0.105685, 0.130396, 0.09597, 0.099596, 0.039599, 0.109931, 0.118818, 0.083493, 0.097356, 0.106832, 0.097871, 0.256793, 0.052791, 0.119195, 0.106987, 0.115196, 0.083626]"
C#CCN1C(=O)c2ccccc2NC12C(=O)Nc1ccccc12,"[-0.358671, 0.013194, 0.012383, -0.234823, 0.503922, -0.534256, -0.160511, -0.064155, -0.145962, -0.053422, -0.218707, 0.251228, -0.429413, 0.219581, 0.464869, -0.486686, -0.417, 0.214843, -0.203092, -0.067569, -0.133804, -0.080866, -0.12082, 0.248866, 0.098047, 0.1241, 0.115079, 0.107419, 0.10616, 0.125165, 0.308012, 0.33244, 0.129013, 0.109243, 0.106112, 0.120078]"
Cc1nc(-c2ccccc2)ncc1C(O)CN1CCOCC1,"[-0.40696, 0.319984, -0.434998, 0.361475, -0.002101, -0.108743, -0.099628, -0.089348, -0.099418, -0.110226, -0.399731, 0.106805, -0.132746, 0.217561, -0.557995, -0.093928, -0.211238, -0.081679, 0.049019, -0.314941, 0.053549, -0.072742, 0.135287, 0.13518, 0.136098, 0.098795, 0.106152, 0.10271, 0.106302, 0.102722, 0.092116, 0.042173, 0.377155, 0.078998, 0.077103, 0.062924, 0.092763, 0.045507, 0.066141, 0.071652, 0.047028, 0.06984, 0.061384]"
CN(C)C(=O)C(C)(C)NS(=O)(=O)C=Cc1ccccc1,"[-0.225799, -0.083287, -0.232381, 0.427689, -0.520857, 0.281195, -0.424232, -0.416458, -0.595011, 1.219604, -0.581757, -0.58894, -0.31895, -0.030558, 0.090901, -0.137011, -0.093488, -0.096789, -0.092974, -0.131491, 0.108991, 0.115073, 0.101161, 0.11241, 0.10285, 0.108319, 0.128799, 0.136152, 0.11872, 0.120585, 0.129025, 0.123447, 0.311881, 0.164808, 0.123415, 0.111722, 0.107869, 0.10733, 0.1087, 0.109336]"
COc1ccccc1C(C)(C)C(OC)(OC)OC,"[-0.13841, -0.175205, 0.210092, -0.255225, -0.080212, -0.146678, -0.114192, -0.037433, 0.07901, -0.369335, -0.382976, 0.535736, -0.330357, -0.114208, -0.319202, -0.101612, -0.307698, -0.120324, 0.106482, 0.095447, 0.095407, 0.113956, 0.099044, 0.099659, 0.100693, 0.111132, 0.104906, 0.111895, 0.10157, 0.103012, 0.109869, 0.080759, 0.093761, 0.096952, 0.075407, 0.096037, 0.09349, 0.098696, 0.089992, 0.090065]"
Cc1ccc(-c2cc(C(C)(C)O)c(O)nn2)c(C)c1,"[-0.376124, 0.166804, -0.176228, -0.123405, -0.047585, 0.168078, -0.150655, -0.07972, 0.414259, -0.437627, -0.414567, -0.591826, 0.386407, -0.483585, -0.314324, -0.185403, 0.138126, -0.373819, -0.22996, 0.116923, 0.119297, 0.117687, 0.108899, 0.107438, 0.134152, 0.127531, 0.123981, 0.120525, 0.122088, 0.132548, 0.122667, 0.373007, 0.416693, 0.117899, 0.119352, 0.118925, 0.111544]"
Cc1nc(C(C)Cc2ccc(N)cc2)nc2c1CCCC2,"[-0.405201, 0.30701, -0.457964, 0.388211, -0.007724, -0.342357, -0.187728, 0.066772, -0.132752, -0.236673, 0.294404, -0.685725, -0.234565, -0.132661, -0.482841, 0.260014, -0.096943, -0.145279, -0.125324, -0.117129, -0.198008, 0.130549, 0.131333, 0.131298, 0.065431, 0.106915, 0.104274, 0.10475, 0.079276, 0.081026, 0.106705, 0.116241, 0.316926, 0.32592, 0.112965, 0.105186, 0.083133, 0.082449, 0.073983, 0.072583, 0.072966, 0.072216, 0.098592, 0.097749]"
Cc1[nH]cnc1C1COCc2coc(Br)c21,"[-0.383604, 0.146372, -0.315111, 0.13166, -0.456256, 0.050527, -0.040566, 0.043209, -0.293342, 0.057997, -0.054283, -0.031884, -0.153818, 0.134116, -0.062799, -0.07441, 0.122727, 0.129282, 0.125522, 0.330281, 0.103753, 0.08519, 0.059741, 0.076121, 0.083083, 0.059703, 0.126791]"
O=C(O)CSc1nnc(Nc2ccccc2)n1-c1ccccc1,"[-0.553059, 0.694918, -0.558591, -0.299512, -0.045045, 0.162588, -0.265646, -0.366143, 0.407501, -0.432055, 0.21023, -0.177772, -0.07357, -0.101507, -0.079089, -0.168079, -0.15419, 0.159635, -0.128053, -0.085542, -0.089365, -0.080206, -0.159241, 0.42811, 0.153525, 0.161571, 0.318743, 0.123954, 0.103211, 0.104191, 0.104461, 0.121215, 0.127214, 0.106986, 0.102254, 0.104866, 0.12149]"
N[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1N[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,"[-0.713018, 0.115051, 0.133252, -0.552512, 0.106685, -0.564382, 0.122132, -0.561989, 0.148632, -0.530774, 0.033443, -0.442649, 0.017085, 0.158875, -0.542645, 0.122065, -0.556827, 0.131818, -0.549824, 0.105655, -0.560298, 0.116916, -0.55082, 0.276563, 0.272211, 0.067967, 0.029041, 0.360154, 0.055391, 0.39247, 0.054365, 0.378813, 0.040409, 0.377593, 0.056436, 0.241181, 0.063012, 0.064639, 0.369258, 0.053895, 0.384459, 0.039365, 0.374148, 0.045366, 0.3747, 0.05975, 0.382947]"
O=C1N=C(N)OC2=C([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)N=N[C@H]12,"[-0.470922, 0.596106, -0.624731, 0.666514, -0.661304, -0.241283, 0.171183, -0.02784, 0.124375, -0.336445, 0.078047, 0.053834, -0.548617, 0.128179, -0.544438, 0.140205, -0.559157, -0.121998, -0.144658, -0.131664, 0.375772, 0.379893, 0.067665, 0.063852, 0.069591, 0.060987, 0.382627, 0.080139, 0.388702, 0.053507, 0.362804, 0.169074]"
NCc1cncc(OC2CC2)c1I,"[-0.662149, 0.041272, 0.033844, 0.025393, -0.311004, -0.048421, 0.19757, -0.237671, 0.165363, -0.258111, -0.270843, -0.082945, -0.053916, 0.286754, 0.2864, 0.043598, 0.081428, 0.08131, 0.102184, 0.072429, 0.119736, 0.131256, 0.129342, 0.127181]"
O1C(n2c3nc(N)nc([N+](C)(C)C)c3nc2)C(O)C(O)C1CO,"[-0.325832, 0.251562, -0.162758, 0.323713, -0.512957, 0.608292, -0.659901, -0.493987, 0.268664, 0.218701, -0.259183, -0.259948, -0.262807, -0.052039, -0.390716, 0.186695, 0.12487, -0.547185, 0.127393, -0.564027, 0.109691, 0.051776, -0.556745, 0.082954, 0.360945, 0.362998, 0.150806, 0.143844, 0.152723, 0.150838, 0.142782, 0.152202, 0.147206, 0.147459, 0.146829, 0.121502, 0.072396, 0.392499, 0.071848, 0.399791, 0.06155, 0.065227, 0.058401, 0.391927]"
C[C@]12CNC[C@](C)(CN(Cc3ccccc3Br)C1)C2,"[-0.388126, 0.155198, -0.032497, -0.436623, -0.030013, 0.15436, -0.383777, -0.081491, -0.191195, -0.07438, 0.045669, -0.117034, -0.099911, -0.086106, -0.144472, 0.058001, -0.13054, -0.088795, -0.221091, 0.107942, 0.106316, 0.109492, 0.042297, 0.052029, 0.249125, 0.029741, 0.06559, 0.10677, 0.103905, 0.110058, 0.072565, 0.054115, 0.086727, 0.046479, 0.110054, 0.106616, 0.110635, 0.119349, 0.058026, 0.076505, 0.087765, 0.08072]"
CCOC(=O)C(O)C(O)(c1ccccc1)c1ccccc1,"[-0.36769, 0.127495, -0.284894, 0.549242, -0.50488, 0.006787, -0.48976, 0.232884, -0.549472, 0.00801, -0.116175, -0.093038, -0.10895, -0.090367, -0.140873, 0.034364, -0.109734, -0.107549, -0.106824, -0.101246, -0.141669, 0.117013, 0.117537, 0.119487, 0.067652, 0.070627, 0.077409, 0.383579, 0.367662, 0.111922, 0.102715, 0.102794, 0.099956, 0.099743, 0.112316, 0.103185, 0.100938, 0.100046, 0.099758]"
O=C(NCc1ncccc1)C1(CC(C)C)N(C(=O)C)CC=C1,"[-0.533685, 0.486218, -0.402588, -0.045408, 0.220435, -0.364321, 0.099507, -0.157266, -0.027652, -0.196233, 0.135561, -0.232204, 0.134295, -0.362502, -0.3591, -0.23976, 0.595788, -0.583089, -0.476595, -0.007971, -0.097054, -0.177365, 0.300895, 0.101605, 0.081662, 0.087586, 0.117761, 0.112255, 0.124129, 0.080587, 0.07844, 0.04482, 0.104865, 0.099713, 0.099522, 0.100408, 0.10286, 0.095633, 0.139003, 0.145075, 0.155691, 0.08301, 0.085062, 0.125694, 0.12471]"
CC1C2C(c3ccccc3)N(C)C(=O)N(C)C2N(C)C(=O)N1C,"[-0.386862, 0.150464, -0.147958, 0.067569, 0.045303, -0.143129, -0.087275, -0.099994, -0.085004, -0.132111, -0.217354, -0.201506, 0.562815, -0.588324, -0.223953, -0.204567, 0.181327, -0.249452, -0.204864, 0.569932, -0.593666, -0.227918, -0.203547, 0.124783, 0.116757, 0.119505, 0.043561, 0.091332, 0.064443, 0.105422, 0.105666, 0.103409, 0.107275, 0.100174, 0.106362, 0.094588, 0.117403, 0.114679, 0.100222, 0.118242, 0.042704, 0.092582, 0.106138, 0.123261, 0.096882, 0.109738, 0.114948]"
Nc1ncnc2c1nc(Cl)n2C1CC(O)C(CO)O1,"[-0.62774, 0.435532, -0.512286, 0.272716, -0.481847, 0.285169, -0.040108, -0.443812, 0.331036, -0.03122, -0.192182, 0.329377, -0.291609, 0.211403, -0.560101, 0.091935, 0.072509, -0.558653, -0.350044, 0.34626, 0.354382, 0.079836, 0.059645, 0.119451, 0.134437, 0.032397, 0.389475, 0.044996, 0.059284, 0.06828, 0.371484]"
CC1(C)CC(NC(=O)Nc2ccc(OC(F)F)cc2)CC(C)(C)N1,"[-0.411315, 0.355158, -0.421026, -0.259882, 0.200543, -0.513392, 0.678116, -0.576874, -0.473162, 0.241316, -0.188902, -0.186269, 0.233874, -0.340393, 0.607709, -0.236336, -0.240413, -0.20545, -0.173148, -0.273693, 0.351562, -0.411254, -0.40719, -0.519597, 0.111632, 0.107452, 0.109201, 0.110624, 0.116442, 0.107754, 0.092458, 0.098098, 0.057316, 0.291172, 0.307741, 0.120816, 0.13709, 0.037723, 0.133601, 0.133468, 0.084223, 0.096746, 0.114549, 0.119924, 0.110569, 0.107006, 0.10722, 0.110364, 0.246826]"
O=c1[nH]nc(-c2ccccc2)n1Nc1ccccc1,"[-0.577688, 0.558603, -0.266024, -0.307649, 0.207463, 0.021421, -0.111249, -0.09259, -0.085099, -0.093256, -0.111705, -0.098031, -0.276144, 0.197652, -0.19877, -0.07576, -0.129706, -0.070035, -0.191817, 0.338343, 0.107562, 0.109928, 0.103541, 0.108035, 0.111766, 0.273584, 0.123132, 0.107511, 0.103705, 0.105583, 0.107694]"
CNCC(C)C(O)(c1ccccc1)c1ccccc1,"[-0.183921, -0.343471, -0.022243, -0.029092, -0.360463, 0.243419, -0.572575, 0.040795, -0.134599, -0.099477, -0.112472, -0.102208, -0.12387, 0.026444, -0.135564, -0.101006, -0.114456, -0.098252, -0.124976, 0.097568, 0.096902, 0.072751, 0.242065, 0.064597, 0.049211, 0.067649, 0.107106, 0.107839, 0.107404, 0.32131, 0.095165, 0.100691, 0.099996, 0.101222, 0.10706, 0.098818, 0.100571, 0.10073, 0.101081, 0.108253]"
CCCc1nc2scc(-c3ccco3)n2c1C(=O)O,"[-0.325455, -0.071185, -0.180998, 0.224216, -0.467647, 0.222495, 0.107079, -0.261503, 0.112926, 0.154052, -0.218911, -0.198704, 0.048741, -0.144959, -0.027123, -0.140298, 0.625475, -0.560875, -0.523669, 0.09693, 0.100561, 0.097409, 0.065465, 0.065629, 0.099824, 0.088149, 0.179236, 0.154495, 0.14401, 0.116162, 0.418472]"
CC(C)[C@@H](N)C(=O)N[C@@H](CC1=CN[C@@H]2C=CC=C[C@@H]12)C(=O)O,"[-0.36001, 0.088077, -0.366087, 0.061908, -0.683704, 0.499719, -0.575073, -0.427795, 0.038553, -0.178115, -0.053611, -0.046806, -0.405403, 0.146794, -0.156269, -0.114357, -0.125737, -0.121965, -0.031198, 0.642798, -0.549777, -0.527447, 0.104062, 0.104164, 0.100876, 0.056886, 0.113095, 0.104719, 0.101818, 0.068934, 0.289394, 0.281082, 0.28331, 0.102626, 0.096811, 0.099742, 0.11477, 0.268946, 0.035374, 0.114111, 0.104747, 0.105978, 0.103859, 0.068926, 0.421275]"
COC(=O)C(CC(C)C)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O,"[-0.124812, -0.251974, 0.5739, -0.513834, 0.049858, -0.218577, 0.127412, -0.363299, -0.36168, -0.575803, 1.213318, -0.591693, -0.587595, -0.365856, 0.115543, -0.047018, -0.222689, 0.565766, -0.542169, -0.165744, -0.209815, 0.52021, -0.503365, 0.106194, 0.103555, 0.11348, 0.087571, 0.09905, 0.091078, 0.039531, 0.10195, 0.107653, 0.104346, 0.106096, 0.101951, 0.100546, 0.301047, 0.142492, 0.12804, 0.134696, 0.127791, 0.12912, 0.123523, 0.130205]"
Cc1nc(NCC(c2cnn(C)c2)N(C)C)c2c(C)csc2n1,"[-0.433291, 0.493322, -0.524199, 0.403298, -0.408253, -0.03606, 0.065917, -0.050584, -0.066365, -0.349957, 0.225108, -0.251607, -0.149657, -0.164239, -0.224153, -0.226324, -0.179944, 0.142826, -0.355934, -0.252923, 0.041645, 0.193026, -0.47388, 0.136012, 0.140364, 0.135768, 0.263856, 0.072999, 0.080853, 0.05714, 0.12258, 0.117761, 0.118036, 0.132489, 0.138712, 0.072943, 0.095537, 0.101436, 0.07852, 0.10275, 0.102973, 0.123438, 0.119631, 0.10868, 0.159748]"
O=C(N)C1=C[C@@H](C(C)(C)C)C[C@@H](OCCCCO)O1,"[-0.568203, 0.559337, -0.677317, 0.091189, -0.200444, 0.00544, 0.23786, -0.389718, -0.384759, -0.385003, -0.25907, 0.364148, -0.337119, 0.071883, -0.165581, -0.173493, 0.126887, -0.561223, -0.305342, 0.34509, 0.349319, 0.124539, 0.066901, 0.10703, 0.110159, 0.109128, 0.109569, 0.108505, 0.113022, 0.107364, 0.107124, 0.110135, 0.103543, 0.099001, 0.031123, 0.053611, 0.055731, 0.081311, 0.072088, 0.072178, 0.073838, 0.051703, 0.04437, 0.344147]"
COC1=CC2=NC(CSc3ncn[nH]3)=NC(=O)C2C=C1OC,"[-0.136423, -0.143264, 0.267375, -0.343616, 0.352465, -0.487317, 0.480664, -0.249631, -0.025109, 0.248006, -0.452532, 0.149392, -0.286918, -0.149706, -0.555062, 0.596529, -0.486548, -0.182148, -0.21261, 0.132277, -0.175918, -0.130949, 0.10353, 0.108114, 0.107837, 0.158995, 0.150841, 0.151184, 0.120513, 0.275697, 0.163685, 0.126332, 0.106435, 0.103587, 0.114293]"
O=C1O[C@H]2[C@@H]3C(=C)CC[C@H](O)[C@]3(C)CC[C@@H]2[C@H]1C,"[-0.531084, 0.589029, -0.320818, 0.14998, -0.126752, 0.143048, -0.408769, -0.159267, -0.202185, 0.209271, -0.569501, 0.114936, -0.381615, -0.172785, -0.142995, -0.067794, -0.082723, -0.338066, 0.054409, 0.087951, 0.132012, 0.134084, 0.079432, 0.08861, 0.08162, 0.080169, 0.023562, 0.377178, 0.108263, 0.115342, 0.107992, 0.086975, 0.069563, 0.079632, 0.076195, 0.072811, 0.101994, 0.11488, 0.111979, 0.113438]"
Nn1c(N2CCNCC2)nc2cc3c(cc12)OCCO3,"[-0.532633, 0.042188, 0.334775, -0.256377, -0.040545, -0.006165, -0.431933, -0.007609, -0.034388, -0.51435, 0.145702, -0.260275, 0.128114, 0.14372, -0.282183, 0.055122, -0.242205, 0.016171, 0.015947, -0.246609, 0.286906, 0.288073, 0.084245, 0.065233, 0.039898, 0.074776, 0.248741, 0.040616, 0.074551, 0.083616, 0.062867, 0.148559, 0.142013, 0.075465, 0.091541, 0.073424, 0.093008]"
O=C(O)C(=O)/C=C(\O)c1ccsc1Cc1ccc(F)cc1,"[-0.499001, 0.556107, -0.515486, 0.348872, -0.451425, -0.401766, 0.411454, -0.421006, -0.107049, -0.129464, -0.187894, 0.079371, 0.017792, -0.19489, 0.074195, -0.122346, -0.220624, 0.296385, -0.167518, -0.227235, -0.114351, 0.41169, 0.145412, 0.384861, 0.134876, 0.158511, 0.111871, 0.115166, 0.114681, 0.145366, 0.144487, 0.108956]"
O=C(O)[C@H]1CCCCN1CC=C1c2ccccc2CCc2ccccc21,"[-0.554763, 0.644085, -0.553917, -0.014647, -0.166117, -0.109546, -0.148704, -0.02729, -0.212752, -0.034031, -0.161447, 0.018867, 0.012484, -0.13788, -0.109202, -0.10415, -0.154983, 0.064215, -0.152599, -0.165215, 0.072353, -0.158439, -0.10424, -0.108971, -0.138212, 0.021348, 0.416692, 0.07172, 0.090798, 0.08385, 0.069853, 0.064455, 0.076773, 0.065755, 0.067134, 0.063782, 0.054509, 0.080877, 0.104731, 0.10138, 0.104798, 0.102752, 0.104563, 0.08502, 0.08628, 0.088331, 0.084781, 0.106192, 0.101712, 0.104065, 0.102951]"
CCC(C(=O)O)c1cc(C)sc1Br,"[-0.31949, -0.091287, -0.135666, 0.658043, -0.560654, -0.548367, 0.052372, -0.246683, 0.109441, -0.355051, 0.02305, -0.069079, -0.035284, 0.105341, 0.099159, 0.098904, 0.071915, 0.081346, 0.116135, 0.42296, 0.138201, 0.125483, 0.125358, 0.133853]"
S=c1oc(Cc2cccc3ccccc23)nn1CN1CCOCC1,"[-0.540138, 0.353373, -0.221116, 0.407584, -0.26864, 0.068395, -0.153243, -0.093436, -0.152618, 0.069046, -0.147948, -0.104642, -0.09301, -0.142904, 0.009048, -0.344972, 0.040157, 0.054932, -0.214286, -0.068719, 0.05202, -0.324039, 0.044392, -0.077809, 0.149591, 0.14556, 0.119848, 0.112396, 0.118328, 0.117537, 0.113829, 0.1136, 0.098434, 0.097498, 0.098529, 0.068877, 0.072382, 0.077614, 0.052973, 0.070349, 0.05443, 0.090188, 0.07661]"
Nn1c(N2CCNCC2)nc2cccc(C(=O)O)c12,"[-0.530126, 0.049233, 0.357632, -0.209208, -0.047163, -0.009405, -0.448045, 0.004484, -0.037855, -0.523307, 0.150471, -0.128144, -0.125868, -0.104103, -0.155858, 0.653495, -0.557566, -0.538547, 0.054881, 0.302535, 0.280406, 0.066327, 0.089905, 0.080575, 0.05684, 0.242218, 0.050327, 0.067672, 0.070892, 0.063166, 0.125033, 0.111311, 0.115817, 0.421974]"
CS(=O)(=O)c1noc(-c2ccc(Cl)cc2)c1C#N,"[-0.522714, 1.151644, -0.560232, -0.561603, -0.007889, -0.17961, -0.031836, 0.211446, -0.002837, -0.073977, -0.14922, 0.172903, -0.112654, -0.145667, -0.06881, -0.108502, 0.298711, -0.406338, 0.18614, 0.203775, 0.189628, 0.12354, 0.13736, 0.138365, 0.118379]"
O=c1cc(N2CC=C(c3ccc(O)cc3)CC2)nc2ccccn12,"[-0.57363, 0.511583, -0.48794, 0.389568, -0.158362, -0.003833, -0.20933, 0.063693, 0.023676, -0.11608, -0.223316, 0.324623, -0.518172, -0.259716, -0.115551, -0.187983, -0.014193, -0.514963, 0.365252, -0.208609, -0.023803, -0.177337, 0.046496, -0.10018, 0.154262, 0.094389, 0.073053, 0.112553, 0.108368, 0.130157, 0.407971, 0.126607, 0.109066, 0.09664, 0.093239, 0.079075, 0.071277, 0.141113, 0.116145, 0.132187, 0.122005]"
N[C@H](CC1CCCCC1)[C@H](O)C(=O)NOc1ccccc1,"[-0.691872, 0.158675, -0.241654, 0.046313, -0.156596, -0.119785, -0.122266, -0.123179, -0.153391, 0.091378, -0.561035, 0.473208, -0.50251, -0.280445, -0.165593, 0.226684, -0.203205, -0.081393, -0.115066, -0.079299, -0.181645, 0.290355, 0.300222, 0.057922, 0.080231, 0.081755, 0.045819, 0.06939, 0.068942, 0.062228, 0.062577, 0.061873, 0.062878, 0.059414, 0.06012, 0.058518, 0.068674, 0.066294, 0.348922, 0.303984, 0.130063, 0.106278, 0.103697, 0.103986, 0.128533]"
COC(=O)c1cc2c(s1)C1(CCCC1)CNC2,"[-0.122986, -0.2553, 0.57693, -0.535676, -0.164298, -0.139263, 0.02058, -0.039984, 0.049567, 0.11428, -0.170719, -0.117683, -0.115558, -0.178637, -0.028613, -0.419652, -0.003521, 0.103418, 0.11079, 0.103761, 0.137176, 0.074654, 0.074194, 0.06863, 0.062974, 0.069776, 0.061784, 0.079116, 0.078961, 0.044016, 0.081038, 0.248003, 0.079034, 0.053208]"
Clc1c(C(=O)Nc2sc(C(F)F)nn2)n(C)nc1C(C)(C)C,"[-0.04402, -0.033497, -0.121439, 0.554098, -0.471284, -0.404095, 0.312247, 0.039871, 0.007959, 0.421956, -0.218827, -0.21706, -0.180167, -0.243539, 0.224923, -0.257328, -0.318464, 0.082536, 0.238524, -0.383237, -0.378928, -0.385404, 0.317433, 0.07061, 0.123161, 0.133213, 0.140593, 0.116171, 0.115175, 0.100762, 0.108578, 0.112484, 0.108958, 0.117228, 0.112019, 0.09879]"
N#Cc1c2c(c[nH]c1=O)-c1c([nH]c3ccccc13)CC2,"[-0.456185, 0.311018, -0.191541, 0.140932, -0.054714, 0.067738, -0.306636, 0.517673, -0.584396, -0.14662, 0.176333, -0.33306, 0.167935, -0.199819, -0.10696, -0.126701, -0.139174, -0.026356, -0.173349, -0.16205, 0.115375, 0.333925, 0.321721, 0.124002, 0.103186, 0.102869, 0.096709, 0.108057, 0.099758, 0.113498, 0.106831]"
Cc1nc2sccc2c(C(=O)O)c1Br,"[-0.406238, 0.294224, -0.366541, 0.150171, 0.050798, -0.143491, -0.156869, 0.015687, -0.079348, 0.66682, -0.526386, -0.541798, -0.017261, -0.072398, 0.138523, 0.131923, 0.131896, 0.158928, 0.14124, 0.430121]"
Cc1csc2ncn(C(CO)CC(C)C)c(=O)c12,"[-0.36187, 0.164047, -0.269427, 0.065795, 0.173372, -0.422296, 0.230682, -0.170459, 0.072929, 0.063255, -0.529669, -0.219021, 0.138167, -0.366718, -0.370103, 0.495001, -0.532131, -0.214254, 0.124952, 0.11834, 0.124919, 0.159387, 0.100771, 0.071188, 0.069289, 0.067317, 0.378659, 0.08669, 0.088312, 0.042613, 0.107658, 0.103338, 0.102923, 0.104665, 0.106711, 0.09497]"
O=C1c2c(occ2)C[C@]2(COC(=O)C)[C@@]1(C)CC[C@H]2C,"[-0.470548, 0.414805, -0.189144, 0.262962, -0.150974, 0.016097, -0.200733, -0.277484, 0.049754, 0.01807, -0.279835, 0.682241, -0.554098, -0.498058, 0.030946, -0.373036, -0.162708, -0.155636, 0.038624, -0.371756, 0.120927, 0.152118, 0.120789, 0.118262, 0.071123, 0.078194, 0.158357, 0.161326, 0.150396, 0.116309, 0.115852, 0.11543, 0.074475, 0.091608, 0.080601, 0.072309, 0.05141, 0.110888, 0.104101, 0.106034]"
NC[C@H]1O[C@H](O[C@H]2C[C@H](CCl)NCC[C@H]2N)[C@@H](N)[C@@H](O)[C@@H]1O,"[-0.704914, 0.016341, 0.097527, -0.33399, 0.299917, -0.36694, 0.142165, -0.249358, 0.160382, -0.101974, -0.160539, -0.424629, 0.031175, -0.200741, 0.159882, -0.731623, 0.058231, -0.710663, 0.141176, -0.558719, 0.120652, -0.575727, 0.285966, 0.244304, 0.078178, 0.068327, 0.051839, 0.028744, 0.020606, 0.093238, 0.08589, 0.039098, 0.108255, 0.115028, 0.250851, 0.0605, 0.042243, 0.083725, 0.087756, 0.04167, 0.286637, 0.279536, 0.070798, 0.294341, 0.28729, 0.043968, 0.389477, 0.071017, 0.383088]"
N#CCCNC1CCS(=O)(=O)c2ccc(F)cc21,"[-0.475769, 0.334065, -0.187966, 0.015575, -0.443003, 0.111826, -0.17027, -0.300499, 1.106989, -0.614416, -0.605598, -0.162185, -0.036296, -0.221092, 0.329185, -0.154786, -0.268789, 0.080415, 0.138981, 0.137623, 0.085868, 0.053528, 0.244943, 0.070257, 0.101314, 0.107915, 0.159819, 0.144608, 0.125773, 0.154506, 0.137477]"
Cc1ccc(C(O)C(=O)N(C)c2ccccc2)c(C)c1,"[-0.375667, 0.169278, -0.172034, -0.127507, -0.046387, 0.101353, -0.538209, 0.431787, -0.530691, -0.125717, -0.223492, 0.180952, -0.192656, -0.088767, -0.118668, -0.083979, -0.171006, 0.129097, -0.37948, -0.233148, 0.119376, 0.116476, 0.11847, 0.112222, 0.10786, 0.074204, 0.371173, 0.104682, 0.107326, 0.123759, 0.121904, 0.106726, 0.105235, 0.104734, 0.128564, 0.113006, 0.126376, 0.123905, 0.108943]"
CC(Oc1ccc(Cl)cc1Cl)C(=O)Nn1cnnc1,"[-0.398263, 0.122463, -0.234254, 0.201537, -0.205112, -0.141454, 0.146292, -0.136924, -0.206906, 0.065746, -0.085935, 0.50309, -0.475138, -0.372308, 0.122676, 0.056498, -0.26266, -0.256647, 0.043105, 0.133928, 0.143275, 0.12881, 0.074821, 0.133124, 0.133857, 0.147746, 0.317693, 0.147931, 0.153011]"
c1ccc2c(c1)oc1c(-c3cn(CC4CCCN4)nn3)cccc21,"[-0.083796, -0.125657, -0.110146, -0.038612, 0.209039, -0.202105, -0.19948, 0.164183, -0.035544, 0.10573, -0.161004, 0.159702, -0.115289, 0.149899, -0.18539, -0.141571, 0.013949, -0.464387, -0.15871, -0.268164, -0.108615, -0.119653, -0.115494, -0.036657, 0.107961, 0.107334, 0.114105, 0.137434, 0.149349, 0.095961, 0.110152, 0.048498, 0.078544, 0.078419, 0.069892, 0.072844, 0.04868, 0.066839, 0.245056, 0.112196, 0.110817, 0.113694]"
CC1=NC(=O)C(/N=c2\cccc(C)[nH]2)(C(F)(F)F)C1C#N,"[-0.430756, 0.428453, -0.460089, 0.538333, -0.420495, -0.03832, -0.573231, 0.409927, -0.260884, 0.016922, -0.290438, 0.328861, -0.417568, -0.31185, 0.711082, -0.223293, -0.239614, -0.233087, -0.16005, 0.285842, -0.424545, 0.155488, 0.163523, 0.163067, 0.124778, 0.121179, 0.131962, 0.142657, 0.140398, 0.141153, 0.321659, 0.158936]"
FC(F)=C(F)c1c(=O)[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2)c1,"[-0.126645, 0.337686, -0.139776, 0.029262, -0.118787, -0.221557, 0.554608, -0.533631, -0.473836, 0.638318, -0.569923, -0.188665, 0.312275, -0.315824, 0.088497, 0.043452, -0.537575, 0.217287, -0.576251, -0.284747, 0.075787, 0.353997, 0.056446, 0.063494, 0.063777, 0.070178, 0.377263, 0.046932, 0.385509, 0.121725, 0.132736, 0.117987]"
Cc1nnc(NC(=O)c2nn(-c3cccc(Cl)c3)ccc2=O)s1,"[-0.387479, 0.213211, -0.249341, -0.301764, 0.300963, -0.389839, 0.525171, -0.49995, -0.042897, -0.154548, 0.142834, 0.149273, -0.187414, -0.042397, -0.158342, 0.177354, -0.114248, -0.222315, 0.025449, -0.240096, 0.388857, -0.493374, -0.008396, 0.139945, 0.140358, 0.146493, 0.323728, 0.130954, 0.117405, 0.132444, 0.14855, 0.1308, 0.158611]"
COc1ccc(OC)c(Cc2ncsc2C(=O)O)c1,"[-0.134243, -0.216976, 0.254698, -0.235356, -0.179704, 0.167544, -0.25351, -0.126706, 0.049749, -0.221661, 0.264985, -0.326108, 0.033593, 0.109778, -0.251438, 0.667381, -0.53441, -0.548066, -0.26185, 0.094683, 0.095115, 0.108041, 0.11991, 0.12933, 0.097963, 0.073704, 0.083574, 0.119434, 0.119583, 0.147265, 0.426553, 0.127147]"
CN1CCC(O)(Cc2nc3c([nH]2)CC(C)(C)CNC3=O)CC1,"[-0.229193, -0.192679, -0.021252, -0.258493, 0.371298, -0.584891, -0.324853, 0.355237, -0.46122, -0.049016, 0.15996, -0.346651, -0.241702, 0.210467, -0.391385, -0.384897, -0.032228, -0.41882, 0.526206, -0.601559, -0.232191, -0.009291, 0.071717, 0.095176, 0.101349, 0.07343, 0.057349, 0.094327, 0.092009, 0.381276, 0.115676, 0.123131, 0.319936, 0.097543, 0.104362, 0.111217, 0.110668, 0.107918, 0.112665, 0.10538, 0.11343, 0.064202, 0.083108, 0.306476, 0.100135, 0.10048, 0.058283, 0.055908]"
O=C1CC(=O)C(c2ccccc2Br)N1,"[-0.575408, 0.585261, -0.420179, 0.485133, -0.443387, 0.018781, 0.009791, -0.12647, -0.090386, -0.073367, -0.136018, 0.064002, -0.091942, -0.445556, 0.169404, 0.180951, 0.095435, 0.115821, 0.111546, 0.115604, 0.124985, 0.325999]"
C=C(c1ccccc1F)[C@@H](O)c1ccccc1OC,"[-0.349556, 0.085056, -0.044896, -0.116173, -0.124303, -0.073254, -0.234813, 0.262524, -0.161795, 0.188814, -0.554827, -0.08848, -0.112395, -0.138319, -0.071185, -0.245677, 0.222291, -0.206994, -0.129256, 0.141261, 0.13774, 0.110037, 0.106053, 0.10801, 0.139791, 0.039416, 0.374366, 0.108057, 0.104436, 0.103068, 0.118775, 0.097035, 0.109414, 0.09578]"
CSc1ccc(NC(=O)c2ccccc2C)cc1C#N,"[-0.349768, -0.086532, 0.019046, -0.100488, -0.160222, 0.260405, -0.418503, 0.55559, -0.50662, -0.123985, -0.115532, -0.106247, -0.086124, -0.158079, 0.150408, -0.38297, -0.20417, 0.031538, 0.275743, -0.436134, 0.131047, 0.154258, 0.136883, 0.122046, 0.139098, 0.305954, 0.11214, 0.109329, 0.107475, 0.112545, 0.122831, 0.125573, 0.124328, 0.139136]"
CN1CCc2c(C#N)c(N3CCOCC3)nc(N3CCCC3)c2C1,"[-0.230673, -0.172546, -0.020374, -0.195135, 0.123054, -0.190498, 0.299332, -0.478323, 0.320946, -0.194641, -0.074663, 0.03814, -0.302003, 0.036087, -0.060878, -0.45357, 0.312257, -0.187496, -0.013247, -0.137658, -0.137828, -0.021547, -0.127215, -0.043673, 0.100878, 0.103695, 0.076174, 0.077804, 0.048076, 0.105729, 0.10266, 0.091621, 0.082671, 0.078836, 0.053541, 0.075426, 0.047082, 0.079917, 0.088449, 0.073312, 0.056862, 0.075996, 0.078257, 0.073183, 0.078489, 0.060536, 0.081313, 0.045683, 0.075962]"
Nc1ncnc2c1ncn2C[C@@H](F)OCP(=O)(O)O,"[-0.631492, 0.439928, -0.532078, 0.271917, -0.496023, 0.260316, -0.052874, -0.425707, 0.127425, -0.044117, -0.139557, 0.376863, -0.226428, -0.283837, -0.257569, 1.363876, -0.828901, -0.670539, -0.692882, 0.363102, 0.356239, 0.081699, 0.133456, 0.127377, 0.13446, 0.050182, 0.140325, 0.141489, 0.445403, 0.467946]"
O=C1Nc2c(c(=O)[nH]c(=O)n2Cc2ccccc2)C1(O)C(F)(F)F,"[-0.449227, 0.527168, -0.411773, 0.362419, -0.364055, 0.577365, -0.538848, -0.484031, 0.650533, -0.570575, -0.176886, -0.064893, 0.062727, -0.133627, -0.08259, -0.096243, -0.084388, -0.164127, 0.065988, -0.488624, 0.696277, -0.217131, -0.235616, -0.242446, 0.331021, 0.349666, 0.127689, 0.101835, 0.112854, 0.110975, 0.108808, 0.109508, 0.109657, 0.400591]"
Cc1cccc(C)c1OCC(C)(C)CN1CCNCC1,"[-0.359172, 0.066524, -0.167572, -0.116655, -0.166844, 0.06724, -0.358464, 0.11426, -0.256604, 0.005164, 0.175299, -0.378128, -0.379581, -0.091384, -0.183054, -0.068815, -0.020443, -0.43814, -0.019388, -0.073375, 0.116787, 0.117737, 0.113548, 0.107847, 0.101605, 0.104863, 0.117051, 0.117067, 0.113633, 0.05671, 0.057164, 0.10117, 0.105153, 0.110692, 0.111099, 0.10711, 0.101124, 0.05978, 0.063021, 0.058779, 0.07224, 0.068735, 0.063952, 0.235667, 0.062268, 0.069279, 0.061079, 0.073973]"
CC1CCCC(N2CC(C(C)C)NCC2CO)C1,"[-0.365279, 0.088271, -0.160685, -0.11111, -0.182707, 0.125519, -0.248469, -0.093417, 0.102627, 0.072308, -0.361694, -0.360261, -0.437249, -0.037562, 0.033647, 0.054341, -0.547414, -0.210842, 0.098291, 0.099891, 0.100761, 0.038913, 0.06627, 0.0694, 0.06605, 0.064605, 0.070769, 0.080789, 0.020182, 0.042553, 0.074104, 0.04872, 0.046878, 0.103396, 0.104351, 0.098079, 0.098817, 0.097614, 0.090924, 0.24645, 0.058305, 0.070697, 0.046175, 0.043893, 0.06715, 0.370626, 0.078357, 0.076962]"
Cc1nn(C)c(-c2nc3c4cn[nH]c4ncn3n2)c1Br,"[-0.377381, 0.197333, -0.359722, 0.215825, -0.241765, -0.017258, 0.306779, -0.466987, 0.297625, -0.168281, -0.006625, -0.236488, -0.162205, 0.298497, -0.411192, 0.198977, 0.08207, -0.35456, -0.09744, -0.059156, 0.128032, 0.128701, 0.137388, 0.132745, 0.119056, 0.118415, 0.137878, 0.333081, 0.126659]"
Clc1ccc(OCC(=O)N(C2(C)CS(=O)(=O)CC2)C)cc1,"[-0.153162, 0.125658, -0.135908, -0.225189, 0.253097, -0.216749, -0.072509, 0.493617, -0.510397, -0.219845, 0.300883, -0.422424, -0.395132, 1.166503, -0.608882, -0.614595, -0.307253, -0.193973, -0.220023, -0.188923, -0.134208, 0.13113, 0.125226, 0.097257, 0.097552, 0.131156, 0.124641, 0.131754, 0.153486, 0.155926, 0.144691, 0.154255, 0.120008, 0.102915, 0.102899, 0.127986, 0.109701, 0.141711, 0.12712]"
CN(C)c1nc(O)c(C(=O)C2CCCC2)c(=O)n1C,"[-0.214404, -0.1555, -0.215056, 0.460194, -0.578001, 0.520587, -0.463416, -0.404108, 0.492609, -0.477115, -0.093214, -0.130628, -0.116226, -0.120917, -0.142843, 0.498115, -0.540346, -0.135874, -0.214845, 0.110732, 0.11125, 0.099936, 0.111439, 0.092049, 0.112174, 0.415901, 0.089908, 0.069128, 0.062822, 0.063396, 0.064666, 0.064124, 0.061919, 0.071159, 0.071149, 0.114879, 0.129069, 0.115287]"
CNC(=O)C(C)S(=O)(=O)c1cc(C(C)(C)C)ccc1C,"[-0.156562, -0.38233, 0.540238, -0.537881, -0.219475, -0.338916, 1.056271, -0.548733, -0.598846, -0.16604, -0.134243, 0.052322, 0.231421, -0.384275, -0.381759, -0.385896, -0.096742, -0.153699, 0.172757, -0.387765, 0.0937, 0.098312, 0.108643, 0.300615, 0.137161, 0.116392, 0.13137, 0.12397, 0.108972, 0.110224, 0.114788, 0.112717, 0.111255, 0.112519, 0.105254, 0.106046, 0.114662, 0.110282, 0.107258, 0.117543, 0.1231, 0.134963, 0.120408]"
NC(=O)c1nnn(-c2ccc(NC(=O)c3ccco3)cc2)n1,"[-0.668508, 0.568266, -0.559782, 0.14159, -0.253873, -0.105199, 0.239933, 0.103388, -0.128602, -0.183297, 0.259259, -0.399293, 0.49138, -0.504163, 0.044847, -0.183999, -0.197741, 0.066577, -0.120299, -0.173307, -0.130652, -0.268016, 0.341895, 0.366996, 0.128648, 0.130588, 0.299968, 0.152232, 0.149679, 0.123939, 0.141006, 0.12654]"
O=C(NC=C1OC(=O)c2ccccc21)c1ccccc1,"[-0.533856, 0.538607, -0.334548, -0.039018, 0.097636, -0.272254, 0.56412, -0.500019, -0.115009, -0.061817, -0.105958, -0.062317, -0.120456, 0.017338, -0.040231, -0.117176, -0.082397, -0.089625, -0.087193, -0.113433, 0.322086, 0.115327, 0.120096, 0.113316, 0.110231, 0.117665, 0.115454, 0.106995, 0.105849, 0.110818, 0.119772]"
O=C(O)C(CO)Nc1nccc2c(F)ccc(Br)c12,"[-0.564218, 0.636366, -0.52416, -0.029436, 0.08107, -0.532225, -0.444885, 0.356879, -0.402032, 0.095439, -0.188446, 0.012245, 0.247587, -0.145551, -0.199094, -0.11372, 0.073828, -0.103805, -0.072442, 0.428951, 0.093957, 0.083414, 0.057698, 0.370528, 0.279803, 0.095483, 0.124182, 0.152452, 0.130136]"
CNn1ncc2c(N(CCO)CCO)ccc(N)c12,"[-0.20474, -0.290165, 0.138333, -0.327688, 0.004657, -0.091977, 0.119928, -0.21085, -0.07468, 0.115348, -0.599956, -0.0631, 0.09328, -0.510073, -0.195672, -0.210686, 0.221006, -0.660382, -0.015647, 0.113265, 0.092689, 0.109735, 0.256438, 0.122383, 0.057378, 0.080806, 0.037801, 0.05906, 0.330941, 0.088264, 0.075628, 0.054502, 0.05713, 0.384631, 0.110476, 0.120178, 0.323556, 0.288203]"
Cc1ccc(C)c(-n2cnc(=O)n2Cc2ncoc2C)c1,"[-0.375883, 0.175074, -0.165934, -0.135649, 0.077201, -0.376336, 0.081669, 9.4e-05, 0.217454, -0.553422, 0.603643, -0.583944, -0.138589, -0.065476, 0.032871, -0.429648, 0.208454, -0.192334, 0.227251, -0.402933, -0.231359, 0.123864, 0.123001, 0.12276, 0.117904, 0.11937, 0.133436, 0.128822, 0.11166, 0.144759, 0.127671, 0.098585, 0.130021, 0.143969, 0.152876, 0.120165, 0.128935]"
S(=O)(=O)(N)c1nc(N)nc2n([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cnc12,"[1.223814, -0.57564, -0.574271, -0.807576, 0.075617, -0.462793, 0.607547, -0.671029, -0.519003, 0.299968, -0.167183, 0.224942, -0.31708, 0.096137, 0.056076, -0.545276, 0.121349, -0.543167, 0.110439, -0.518198, 0.154026, -0.375186, 0.016786, 0.367363, 0.371677, 0.354812, 0.355809, 0.080167, 0.066469, 0.049672, 0.08253, 0.37697, 0.050029, 0.375778, 0.079731, 0.360977, 0.117717]"
CSC1=C(/C=C(\C)C(=O)O)C(=O)c2ccccc2C1=O,"[-0.360134, 0.047485, -0.084144, -0.047147, -0.09908, -0.002435, -0.351408, 0.639171, -0.550582, -0.551179, 0.389149, -0.439041, -0.043902, -0.089497, -0.069322, -0.077032, -0.085801, -0.054122, 0.41471, -0.410507, 0.152613, 0.142842, 0.144483, 0.126907, 0.125292, 0.115468, 0.130664, 0.42227, 0.120251, 0.11181, 0.114557, 0.11766]"
COCCN1C=NC2(CCC(C(=O)Nc3ccc(C)cc3)CC2)C1=O,"[-0.136041, -0.254947, 0.034566, -0.049913, -0.164932, 0.183801, -0.445012, 0.14717, -0.170515, -0.134566, -0.109695, 0.53909, -0.521063, -0.428028, 0.240296, -0.211659, -0.14295, 0.134783, -0.371054, -0.144501, -0.197355, -0.132445, -0.172902, 0.448624, -0.512529, 0.082507, 0.101839, 0.079739, 0.061488, 0.052426, 0.097822, 0.096827, 0.12024, 0.09288, 0.090641, 0.0901, 0.077735, 0.082557, 0.298429, 0.115473, 0.10459, 0.115446, 0.113519, 0.11342, 0.10647, 0.125779, 0.082731, 0.083757, 0.090403, 0.09496]"
Cc1ccc(S(C)(=O)=O)c(C(O)CCN2CCNCC2)c1,"[-0.382006, 0.186051, -0.156442, -0.098997, -0.16417, 1.168445, -0.531734, -0.638022, -0.628275, 0.045676, 0.207508, -0.570062, -0.21221, -0.039863, -0.239325, -0.045306, 0.01051, -0.463039, -0.015768, -0.053027, -0.188539, 0.128785, 0.125708, 0.124933, 0.124909, 0.11906, 0.207354, 0.191208, 0.191092, 0.04461, 0.382521, 0.082663, 0.09128, 0.070457, 0.062493, 0.070508, 0.051758, 0.051663, 0.054303, 0.247992, 0.054597, 0.077849, 0.050778, 0.07803, 0.124043]"
Cn1cc(C2Nc3ccccc3C(=O)N2C2CC2)c(-c2ccncc2)n1,"[-0.252693, 0.227487, -0.104488, -0.137399, 0.25654, -0.438117, 0.245717, -0.222826, -0.053505, -0.154626, -0.070219, -0.166708, 0.487906, -0.555347, -0.238829, 0.116669, -0.263701, -0.23642, 0.097331, 0.102506, -0.174898, 0.099625, -0.353349, 0.101733, -0.182529, -0.365031, 0.131643, 0.126941, 0.126191, 0.135408, 0.026194, 0.295406, 0.120442, 0.102057, 0.106539, 0.112171, 0.058128, 0.112255, 0.118581, 0.117161, 0.133374, 0.122048, 0.087106, 0.087506, 0.116023]"
Cc1ncc(-c2nsc3[nH]cc(Br)c23)o1,"[-0.44284, 0.469338, -0.44923, -0.068317, 0.127504, 0.190769, -0.386529, 0.133414, 0.093117, -0.217304, -0.072018, -0.001454, -0.082378, -0.143676, -0.210214, 0.155212, 0.152332, 0.153008, 0.137112, 0.327703, 0.134452]"
CC(C)Cc1nc2c(c(C(=O)O)c1N)COCC2,"[-0.362141, 0.134554, -0.367877, -0.230385, 0.157288, -0.37734, 0.171877, -0.019496, -0.211209, 0.662125, -0.548779, -0.537586, 0.217859, -0.634013, 0.032718, -0.296587, 0.069265, -0.231094, 0.106483, 0.102497, 0.10526, 0.034956, 0.104083, 0.098913, 0.10777, 0.084288, 0.101675, 0.422077, 0.31697, 0.326361, 0.084907, 0.063425, 0.047024, 0.06832, 0.100303, 0.09551]"
S(=O)(=O)(Nc1nccnc1Nc1cc(N)ccc1)c1ccccc1,"[1.187197, -0.574276, -0.547766, -0.533051, 0.298586, -0.343097, 0.0394, 0.003215, -0.348042, 0.246175, -0.421466, 0.249941, -0.349057, 0.330005, -0.675763, -0.273269, -0.04533, -0.264777, -0.116124, -0.059897, -0.093135, -0.059461, -0.095196, -0.072245, 0.326258, 0.096418, 0.097686, 0.300624, 0.133215, 0.327772, 0.326169, 0.118019, 0.101025, 0.106295, 0.121112, 0.11382, 0.110763, 0.116525, 0.121737]"
CCOC(C)c1nccn1Cc1c(Cl)ccc2cccnc12,"[-0.362046, 0.113746, -0.295796, 0.155194, -0.379836, 0.190181, -0.421858, -0.048807, -0.128499, -0.046066, -0.051722, -0.049165, 0.109617, -0.074436, -0.152034, -0.109075, 0.024316, -0.074666, -0.155471, 0.113699, -0.3535, 0.168793, 0.108154, 0.114183, 0.110908, 0.041433, 0.04795, 0.030635, 0.120995, 0.123814, 0.114458, 0.115845, 0.130994, 0.091904, 0.092855, 0.130083, 0.122536, 0.1164, 0.124176, 0.090107]"
O=S(=O)(NCCOc1ccccc1)c1cccc2ncsc12,"[-0.577924, 1.165142, -0.560119, -0.541464, 0.005615, 0.042475, -0.250726, 0.265676, -0.224231, -0.073088, -0.146995, -0.06271, -0.250823, -0.136688, -0.078865, -0.08576, -0.121824, 0.183169, -0.337461, 0.046808, 0.05372, -0.024944, 0.317801, 0.082294, 0.086594, 0.066015, 0.069817, 0.128858, 0.104748, 0.101995, 0.101674, 0.119315, 0.130116, 0.120571, 0.1331, 0.14812]"
Cc1ccc(Cl)c(OCC2COC(C)CN2)c1,"[-0.371645, 0.176299, -0.17017, -0.138343, 0.032592, -0.103005, 0.200247, -0.265026, 0.015722, 0.083127, 0.005532, -0.319773, 0.222489, -0.415113, -0.063251, -0.450705, -0.259795, 0.11917, 0.118363, 0.118571, 0.113889, 0.123545, 0.064559, 0.071391, 0.057842, 0.064214, 0.048633, 0.036806, 0.118224, 0.109835, 0.121415, 0.067416, 0.079345, 0.252221, 0.135381]"
S=c1n(C2C3OC(OC3)C(=O)C2)nc(Cc2ccccc2)n1C,"[-0.578148, 0.256173, 0.066943, 0.066498, 0.113057, -0.324193, 0.218871, -0.313159, -0.002401, 0.429196, -0.477913, -0.306821, -0.382692, 0.298288, -0.25366, 0.109048, -0.160115, -0.09223, -0.111332, -0.09204, -0.153812, -0.038417, -0.211083, 0.098669, 0.098424, 0.096992, 0.094929, 0.070285, 0.127714, 0.143761, 0.141341, 0.133782, 0.115862, 0.110072, 0.107648, 0.110901, 0.111592, 0.130389, 0.121711, 0.12587]"
Nc1nc2c(c(C(=O)O)c1Br)CCCC2,"[-0.668492, 0.411821, -0.465301, 0.242389, -0.032293, -0.083707, 0.662561, -0.531583, -0.541321, -0.088831, -0.077858, -0.152299, -0.121712, -0.11581, -0.196228, 0.332675, 0.346938, 0.426778, 0.085499, 0.082087, 0.073601, 0.074219, 0.074447, 0.071631, 0.0948, 0.095991]"
O=C(Cn1nc2n(c1=O)-c1ccccc1C1=NCCCN21)NC1CC1,"[-0.537223, 0.541579, -0.17199, -0.077079, -0.445795, 0.386247, -0.236492, 0.565343, -0.524558, 0.200377, -0.181097, -0.06435, -0.114266, -0.083397, -0.087691, 0.31416, -0.43973, 0.02798, -0.187115, 0.012779, -0.173844, -0.424113, 0.153698, -0.265399, -0.269062, 0.125028, 0.128865, 0.133465, 0.111513, 0.108593, 0.105202, 0.071825, 0.069628, 0.092555, 0.099038, 0.089036, 0.078043, 0.30419, 0.085733, 0.120263, 0.11813, 0.119314, 0.120617]"
S(=O)(=O)(/C=C/c1cc(O)c(O)cc1)CCc1ccccc1,"[1.128073, -0.59643, -0.607437, -0.333601, -0.012722, 0.081627, -0.270636, 0.192768, -0.494624, 0.219511, -0.473052, -0.201271, -0.145938, -0.305662, -0.145817, 0.108854, -0.155913, -0.095806, -0.111862, -0.093719, -0.157293, 0.158386, 0.121588, 0.138252, 0.40992, 0.404593, 0.134581, 0.112621, 0.135572, 0.133692, 0.095412, 0.09521, 0.109991, 0.10457, 0.102449, 0.103676, 0.110439]"
CN(C)CCCN1C(=O)CCCCc2sc3c(c21)CCCC3,"[-0.223324, -0.154645, -0.220315, -0.033353, -0.195402, -0.000152, -0.184698, 0.522934, -0.56399, -0.262749, -0.097875, -0.1254, -0.132846, -0.03091, -0.04428, -0.010692, -0.043973, 0.041746, -0.141299, -0.116893, -0.119998, -0.143429, 0.095648, 0.074061, 0.097585, 0.07671, 0.09836, 0.094075, 0.056416, 0.065554, 0.073079, 0.089453, 0.073103, 0.077173, 0.110523, 0.096842, 0.074295, 0.076238, 0.078622, 0.074325, 0.086983, 0.08839, 0.078756, 0.083129, 0.072461, 0.070985, 0.074284, 0.073608, 0.088212, 0.082675]"
CCOC(=O)C1CCC(NC(=O)OC(C)(C)C)C(N)C1,"[-0.373993, 0.127553, -0.309903, 0.598358, -0.534922, -0.104248, -0.133199, -0.184677, 0.143757, -0.511835, 0.727282, -0.579223, -0.390696, 0.457664, -0.437621, -0.438587, -0.420583, 0.168244, -0.713594, -0.221362, 0.117332, 0.112597, 0.117265, 0.066989, 0.062028, 0.077509, 0.080802, 0.068931, 0.088717, 0.079744, 0.060084, 0.31233, 0.121114, 0.126092, 0.121102, 0.121816, 0.123486, 0.125648, 0.119747, 0.118555, 0.119615, 0.055663, 0.273865, 0.28493, 0.084523, 0.091099]"
Cn1ccsc1=NS(=O)(=O)c1ccc(F)cc1,"[-0.203937, -0.009518, -0.035065, -0.249756, 0.038838, 0.328046, -0.624938, 1.193897, -0.602021, -0.603219, -0.128378, -0.035748, -0.221522, 0.327662, -0.156917, -0.222212, -0.036961, 0.119113, 0.128699, 0.116479, 0.13307, 0.172618, 0.132695, 0.152835, 0.153326, 0.132915]"
CN(CC1CCCCC1O)/C(O)=N/c1ncnn1C,"[-0.208341, -0.14156, -0.045167, -0.078741, -0.154535, -0.125591, -0.116371, -0.206307, 0.242459, -0.574066, 0.596434, -0.506519, -0.614097, 0.419967, -0.542877, 0.15365, -0.387443, 0.119644, -0.225047, 0.121592, 0.106566, 0.10172, 0.080899, 0.074874, 0.06652, 0.079825, 0.068316, 0.073431, 0.059815, 0.068672, 0.070301, 0.081808, 0.078178, 0.036753, 0.360309, 0.388547, 0.115891, 0.131638, 0.114803, 0.114048]"
Clc1sc(CN2C(=N[N+]([O-])=O)N(C)CC(OC)(OC)C2)cn1,"[-0.05188, 0.192904, 0.069663, -0.033201, -0.051509, -0.12673, 0.433069, -0.526708, 0.729559, -0.446609, -0.46692, -0.118523, -0.223508, -0.140038, 0.396678, -0.296044, -0.124349, -0.309598, -0.126209, -0.153286, 0.01073, -0.356141, 0.111755, 0.111159, 0.128108, 0.114693, 0.11702, 0.100247, 0.112041, 0.096328, 0.084255, 0.107275, 0.095624, 0.088723, 0.107948, 0.108478, 0.11631, 0.118687]"
Cn1ncc2c1-c1cccc(Cl)c1S2(=O)=O,"[-0.248518, 0.213556, -0.316159, 0.032988, -0.255046, 0.060567, 0.060804, -0.132741, -0.042612, -0.150273, 0.169018, -0.08385, -0.191247, 1.105532, -0.569342, -0.568802, 0.146594, 0.127158, 0.127174, 0.141619, 0.117417, 0.120244, 0.135918]"
CCc1cc(-c2ccccc2)nn(CCN(C)C)c1=O,"[-0.320818, -0.103714, 0.021533, -0.187393, 0.154859, 0.035137, -0.13793, -0.092293, -0.102428, -0.09224, -0.127716, -0.269016, 0.070298, -0.081011, -0.050219, -0.129753, -0.227673, -0.231541, 0.392471, -0.553257, 0.099774, 0.106914, 0.108971, 0.089077, 0.083676, 0.134248, 0.109884, 0.105473, 0.10524, 0.107587, 0.106492, 0.097298, 0.090994, 0.054959, 0.081364, 0.100383, 0.099707, 0.075304, 0.100145, 0.076186, 0.09903]"
s1c2c([n+](Cc3c4ncccc4ccc3)c1N)ccc(OC)c2,"[0.072502, 0.003339, 0.092127, -0.072238, -0.045537, -0.012786, 0.155079, -0.361503, 0.123435, -0.14452, -0.066226, 0.036492, -0.11578, -0.079824, -0.11087, 0.357571, -0.564544, -0.134329, -0.208897, 0.272804, -0.198064, -0.138087, -0.233169, 0.108487, 0.121571, 0.096567, 0.131758, 0.125662, 0.119254, 0.117304, 0.109078, 0.374834, 0.317212, 0.128045, 0.131682, 0.119649, 0.105071, 0.103829, 0.163022]"
O=C(OC)/C(O)=C/C(=O)/C=C(\O)c1c(OC)cccc1,"[-0.510405, 0.513958, -0.256149, -0.118387, 0.145501, -0.468843, -0.268937, 0.54024, -0.503242, -0.419048, 0.364809, -0.463005, -0.130838, 0.236196, -0.205848, -0.130413, -0.23386, -0.049754, -0.13291, -0.083215, 0.112162, 0.107364, 0.105764, 0.389035, 0.149367, 0.143391, 0.385987, 0.104456, 0.101983, 0.116559, 0.122305, 0.10864, 0.111315, 0.115818]"
Cc1ccccc1C(O)c1cc2c(c(C)c1C)NC(=O)CC2,"[-0.375209, 0.119114, -0.158631, -0.1009, -0.105271, -0.132116, -0.037247, 0.191571, -0.545676, -0.049331, -0.198982, 0.007137, 0.110795, 0.007232, -0.358411, 0.062725, -0.363133, -0.404636, 0.59199, -0.595981, -0.258494, -0.134187, 0.120721, 0.122405, 0.114323, 0.1045, 0.101524, 0.101106, 0.099645, 0.058742, 0.367268, 0.102898, 0.120692, 0.126222, 0.115277, 0.118284, 0.118191, 0.11188, 0.300533, 0.121165, 0.120601, 0.086367, 0.095297]"
O(N1C(N)=NC(N)=NC12CCCCC2)Cc1ccccc1,"[-0.16773, -0.16686, 0.556238, -0.675492, -0.6713, 0.612524, -0.69677, -0.655541, 0.360025, -0.20953, -0.104786, -0.118491, -0.116937, -0.211667, -0.009924, 0.063052, -0.1406, -0.08867, -0.102813, -0.090166, -0.128853, 0.360503, 0.346731, 0.337718, 0.335881, 0.086036, 0.073758, 0.06497, 0.064165, 0.057972, 0.056983, 0.052905, 0.063021, 0.089939, 0.093202, 0.066083, 0.083485, 0.109399, 0.102967, 0.104028, 0.104994, 0.109554]"
N#Cc1c(N)n(CCc2ccccc2)c(=O)c2cccnc12,"[-0.487844, 0.305217, -0.27305, 0.409135, -0.62846, -0.168361, -0.019889, -0.203126, 0.106328, -0.152618, -0.092439, -0.110261, -0.089718, -0.162175, 0.484083, -0.523107, -0.15834, -0.022339, -0.17524, 0.134374, -0.369477, 0.244373, 0.344156, 0.359832, 0.080987, 0.106141, 0.10529, 0.090798, 0.113081, 0.105587, 0.105602, 0.101495, 0.105445, 0.121887, 0.12337, 0.089264]"
COc1ccsc1C(=O)N1CC(C)NCC1(C)C,"[-0.133376, -0.184086, 0.222434, -0.236307, -0.171684, 0.103574, -0.231042, 0.525865, -0.553193, -0.227014, -0.074993, 0.182547, -0.38217, -0.447759, -0.063628, 0.300861, -0.416892, -0.416183, 0.100512, 0.097756, 0.110996, 0.136288, 0.154218, 0.097142, 0.079425, 0.023561, 0.111578, 0.115168, 0.110451, 0.247773, 0.084175, 0.049141, 0.104219, 0.116501, 0.121508, 0.107821, 0.120886, 0.113929]"
Clc1c(CNC(=O)Cc2n(C)ncc2F)ccc(Cl)c1,"[-0.079575, 0.120325, 0.004191, -0.007477, -0.4236, 0.562181, -0.579615, -0.297479, 0.001365, 0.191586, -0.251979, -0.313848, -0.160605, 0.119841, -0.119769, -0.098257, -0.16313, 0.170844, -0.121189, -0.220532, 0.084567, 0.087456, 0.316832, 0.115859, 0.139493, 0.12878, 0.134059, 0.114954, 0.148514, 0.117858, 0.130698, 0.147654]"
Brc1ccc(CCC(=O)Cn2cncc2)cc1,"[-0.14663, 0.107018, -0.140514, -0.136615, 0.103699, -0.15878, -0.268505, 0.502401, -0.442226, -0.171926, 0.026997, 0.086134, -0.412652, -0.05264, -0.145946, -0.136421, -0.136976, 0.124068, 0.116779, 0.092898, 0.092466, 0.124961, 0.124674, 0.118839, 0.122492, 0.117138, 0.117166, 0.131597, 0.117352, 0.123153]"
Cn1c(=O)c(S(=O)CCO)c(O)c2ccccc12,"[-0.215499, -0.10525, 0.482921, -0.566709, -0.352416, 0.599027, -0.613027, -0.281929, 0.138265, -0.55455, 0.347567, -0.415305, -0.122874, -0.0991, -0.11964, -0.050922, -0.198173, 0.188192, 0.11201, 0.111782, 0.137083, 0.127242, 0.12754, 0.045803, 0.055523, 0.375383, 0.393136, 0.105837, 0.112616, 0.114536, 0.120931]"
CCCn1c(=O)c2nc(C3CCCC3C(=O)O)[nH]c2n(CCC)c1=O,"[-0.321735, -0.101384, -0.004777, -0.254736, 0.479228, -0.529751, -0.11029, -0.409118, 0.306761, -0.057926, -0.136524, -0.114475, -0.127747, -0.136885, 0.66712, -0.558767, -0.528245, -0.370631, 0.255334, -0.191738, -0.013155, -0.101216, -0.327348, 0.578446, -0.572166, 0.101163, 0.103003, 0.100487, 0.07764, 0.072416, 0.084863, 0.085465, 0.089358, 0.082468, 0.08136, 0.0727, 0.069019, 0.080504, 0.074948, 0.115126, 0.423752, 0.315332, 0.082612, 0.10028, 0.083061, 0.071301, 0.106445, 0.101211, 0.107213]"
O=C1OC(Cn2[n+](C)cc(C)c2)CC1(c1ccccc1)c1ccccc1,"[-0.468145, 0.557787, -0.309033, 0.201026, -0.149806, 0.120537, 0.174909, -0.272646, -0.091923, 0.097757, -0.355808, -0.102223, -0.24923, -0.041697, 0.051579, -0.137083, -0.077227, -0.092058, -0.082183, -0.155294, 0.066928, -0.152998, -0.079173, -0.101855, -0.082166, -0.136859, 0.087314, 0.12804, 0.144443, 0.144555, 0.147005, 0.151551, 0.17859, 0.120652, 0.136343, 0.137176, 0.171104, 0.102968, 0.123457, 0.116295, 0.108276, 0.10815, 0.108165, 0.107772, 0.110228, 0.110828, 0.110653, 0.108423, 0.104899]"
CC(=O)Nc1cc(F)c(S(=O)(=O)Nc2ccsc2)c(F)c1,"[-0.500535, 0.644658, -0.516427, -0.436188, 0.339818, -0.352196, 0.365314, -0.128832, -0.393822, 1.20643, -0.56901, -0.536027, -0.539069, 0.254402, -0.204837, -0.180098, 0.093847, -0.334127, 0.364041, -0.130891, -0.365156, 0.156246, 0.156688, 0.156629, 0.321352, 0.167088, 0.342986, 0.136817, 0.153073, 0.16415, 0.163677]"
CCc1c(Cl)nc(Cl)c(=O)n1-c1ccccc1,"[-0.311759, -0.141152, 0.131684, 0.136491, -0.100013, -0.320907, 0.171911, -0.077094, 0.405394, -0.520018, -0.105839, 0.170698, -0.151773, -0.074948, -0.094821, -0.077435, -0.157259, 0.103999, 0.116558, 0.102866, 0.10053, 0.095879, 0.127383, 0.112214, 0.111284, 0.11273, 0.133397]"
O=C1c2nc3n(c2C(=O)c2n4c(nc21)CCC4)CCC3,"[-0.420229, 0.37724, 0.025089, -0.433863, 0.317577, -0.02933, -0.05557, 0.375942, -0.457069, -0.059407, -0.011358, 0.309088, -0.434441, 0.025237, -0.20559, -0.128506, -0.022262, -0.015551, -0.129651, -0.207376, 0.115302, 0.11541, 0.089822, 0.089133, 0.090278, 0.089557, 0.090234, 0.088629, 0.089917, 0.089985, 0.115679, 0.116081]"
COc1ccc(Cl)cc1N(C(C)C(N)=O)S(C)(=O)=O,"[-0.135892, -0.191912, 0.179212, -0.205723, -0.127257, 0.140277, -0.138493, -0.19337, 0.098113, -0.357327, 0.062479, -0.366712, 0.580618, -0.688334, -0.598404, 1.221132, -0.527303, -0.573171, -0.577542, 0.10583, 0.103524, 0.114516, 0.129266, 0.131506, 0.140023, 0.093936, 0.125611, 0.135836, 0.116538, 0.347943, 0.301793, 0.186634, 0.177854, 0.188797]"
NCc1csc(C2(c3cccs3)CCCC2)n1,"[-0.681309, 0.021527, 0.191967, -0.276292, 0.033353, 0.156314, 0.086095, -0.017508, -0.171015, -0.108217, -0.203536, 0.056534, -0.161727, -0.115484, -0.112648, -0.181196, -0.389338, 0.279772, 0.280858, 0.05429, 0.070248, 0.16863, 0.127101, 0.122431, 0.150849, 0.084106, 0.084923, 0.066579, 0.072168, 0.072022, 0.06315, 0.090755, 0.084599]"
CN1c2oc(Br)cc2C2COCCC12,"[-0.207347, -0.193617, 0.256999, -0.184523, 0.15307, -0.095229, -0.256943, -0.125987, -0.054757, 0.03557, -0.305024, 0.068856, -0.230005, 0.10168, 0.108546, 0.089194, 0.115831, 0.165291, 0.075726, 0.053671, 0.079007, 0.045582, 0.073337, 0.096645, 0.09608, 0.038347]"
CC(C)(C)c1cc(-c2ccncc2)cc(C(C)(C)C)[s+]1,"[-0.400139, 0.239777, -0.394906, -0.394269, 0.063862, -0.151659, 0.170245, 0.076835, -0.176594, 0.110355, -0.321493, 0.111533, -0.177127, -0.151323, 0.064847, 0.235345, -0.391907, -0.391065, -0.396251, 0.244523, 0.125747, 0.119508, 0.137669, 0.123647, 0.124671, 0.137595, 0.12466, 0.117843, 0.136922, 0.139701, 0.132822, 0.097087, 0.096703, 0.133321, 0.139278, 0.124656, 0.117528, 0.135846, 0.122875, 0.136144, 0.124566, 0.137172, 0.118703, 0.124751]"
CCOC(=O)C1(C(C)(C)O)CCN(C(=O)OC(C)(C)C)CC1,"[-0.36696, 0.123705, -0.277583, 0.577699, -0.541801, -0.05281, 0.402257, -0.432264, -0.447957, -0.58101, -0.178888, -0.013269, -0.230659, 0.666965, -0.603174, -0.361774, 0.454208, -0.437275, -0.436613, -0.423775, -0.01277, -0.187002, 0.116334, 0.115236, 0.116028, 0.064667, 0.065659, 0.123843, 0.115405, 0.12132, 0.118099, 0.123636, 0.117828, 0.386294, 0.096488, 0.090439, 0.060112, 0.08951, 0.120895, 0.128874, 0.120425, 0.128656, 0.121212, 0.125379, 0.12075, 0.120099, 0.120952, 0.088984, 0.060542, 0.093062, 0.090022]"
CCCS(=O)(=O)n1cc(CCN)c2ccccc12,"[-0.322981, -0.05513, -0.316772, 1.165276, -0.550085, -0.555707, -0.236104, -0.096397, -0.005502, -0.169047, 0.082361, -0.706836, -0.026915, -0.127106, -0.126272, -0.097586, -0.190989, 0.145807, 0.106588, 0.110953, 0.105367, 0.082808, 0.075592, 0.157011, 0.143882, 0.133751, 0.085854, 0.089514, 0.028581, 0.057904, 0.284405, 0.285839, 0.10894, 0.104722, 0.104992, 0.123282]"
COC(=O)c1nc(NC(=O)C2CC(=O)OC2(C)C)sc1C,"[-0.130817, -0.235829, 0.560621, -0.524896, -0.016449, -0.419505, 0.324802, -0.410056, 0.562386, -0.485902, -0.186458, -0.30985, 0.642079, -0.544451, -0.326265, 0.386472, -0.438531, -0.42689, 0.020386, 0.074382, -0.360706, 0.105383, 0.108993, 0.105124, 0.329456, 0.122612, 0.146348, 0.140626, 0.13118, 0.13775, 0.127759, 0.126105, 0.132919, 0.133091, 0.128547, 0.134438, 0.135143]"
ClC1(Cl)S(=O)(=O)OCCOS1(=O)=O,"[0.001834, -0.115565, -0.014123, 1.12747, -0.506173, -0.476117, -0.309417, 0.03451, 0.040159, -0.310359, 1.12665, -0.505538, -0.476031, 0.082888, 0.110318, 0.079414, 0.11008]"
COC(=O)C1=C(C)N(CC2CCCO2)C(=O)NC1c1cccs1,"[-0.126321, -0.246851, 0.584757, -0.550857, -0.319553, 0.28727, -0.411103, -0.20171, -0.090626, 0.189506, -0.185368, -0.1561, 0.068186, -0.317369, 0.626505, -0.604467, -0.465961, 0.168141, -0.038999, -0.166766, -0.118851, -0.19212, 0.063656, 0.102877, 0.100435, 0.107087, 0.140869, 0.123168, 0.136065, 0.091912, 0.100475, 0.049753, 0.092042, 0.085099, 0.079249, 0.082377, 0.038369, 0.061336, 0.32448, 0.081411, 0.133034, 0.12477, 0.150191]"
CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc12,"[-0.208471, -0.284284, 0.096588, 0.050466, -0.285556, 0.675709, -0.557551, -0.574459, 0.406386, -0.504087, -0.085638, -0.196872, 0.200924, -0.135358, 0.096418, -0.180822, -0.071595, 0.03873, -0.304679, 0.04557, -0.061906, -0.26135, 0.122463, 0.116644, 0.1186, 0.091707, 0.251132, 0.126302, 0.417839, 0.152072, 0.097824, 0.071772, 0.052366, 0.072969, 0.051975, 0.079435, 0.078573, 0.0696, 0.130564]"
NCCC(O)CNc1cccc(Cl)c1Cl,"[-0.699461, 0.080775, -0.209425, 0.238244, -0.574594, -0.076125, -0.401313, 0.184568, -0.201569, -0.065597, -0.181851, 0.104213, -0.113868, -0.012865, -0.065551, 0.282493, 0.285043, 0.023177, 0.062763, 0.081732, 0.094516, 0.017419, 0.341657, 0.085096, 0.0657, 0.284473, 0.12371, 0.114379, 0.132263]"
O=C(O)C1(C(F)(F)F)CCN(Cc2ccccc2)C1,"[-0.53534, 0.657208, -0.52125, -0.17222, 0.739706, -0.235808, -0.246526, -0.242693, -0.173124, -0.026325, -0.190827, -0.06948, 0.084901, -0.142439, -0.097114, -0.112599, -0.094809, -0.154765, -0.06236, 0.430175, 0.108302, 0.105708, 0.076001, 0.051457, 0.057203, 0.085875, 0.106794, 0.103457, 0.104497, 0.102541, 0.102528, 0.068454, 0.092869]"
Cc1nn(C)c(N)c1Cn1c(C)c(C)sc1=O,"[-0.370533, 0.212946, -0.433749, 0.107544, -0.231313, 0.252263, -0.670428, -0.250507, 0.010963, -0.144015, 0.138801, -0.376978, -0.03051, -0.335383, -0.095341, 0.424153, -0.520661, 0.118373, 0.128986, 0.126876, 0.106929, 0.1375, 0.110719, 0.328341, 0.326662, 0.101511, 0.080371, 0.133774, 0.124688, 0.122203, 0.124689, 0.122383, 0.118741]"
ClC1=NC(=S)NNC12c1c(cccc1)-c1c2cccc1,"[-0.03818, 0.308261, -0.387399, 0.40018, -0.526718, -0.21843, -0.273757, 0.088501, -0.038359, 0.029783, -0.129345, -0.084344, -0.095068, -0.108517, 0.021762, -0.023244, -0.117895, -0.092794, -0.08551, -0.128316, 0.320568, 0.276648, 0.117094, 0.10745, 0.110147, 0.114656, 0.117636, 0.110809, 0.107836, 0.116545]"
O=C(Nc1nncn1-c1ccccc1)C1OCCc2ccccc21,"[-0.506619, 0.538578, -0.448636, 0.387176, -0.309433, -0.263169, 0.067787, -0.110137, 0.17145, -0.172734, -0.072159, -0.097472, -0.073582, -0.171099, 0.044059, -0.291195, 0.079926, -0.223489, 0.085725, -0.163719, -0.095047, -0.106288, -0.129122, -0.008393, 0.322682, 0.134514, 0.125904, 0.11369, 0.110407, 0.114874, 0.126359, 0.084982, 0.064188, 0.046622, 0.102762, 0.101122, 0.111291, 0.10224, 0.104871, 0.101083]"
N#CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)CN2C1,"[-0.424246, 0.283761, -0.03239, 0.025886, 0.642152, -0.513868, -0.524428, -0.10015, 0.4738, -0.45181, 0.067983, -0.442228, 0.591696, -0.560122, -0.308502, 0.251053, -0.32039, -0.000912, 0.393505, -0.637496, -0.486052, -0.109274, -0.10314, -0.057968, 0.446161, 0.096786, 0.269416, 0.133797, 0.13332, 0.167235, 0.347847, 0.351333, 0.100374, 0.09872, 0.096808, 0.101344]"
[O-][N+]1=C(C)c2c(cc(OC)c(OC)c2)NC1c1c2c(ccc1)OCO2,"[-0.506195, 0.226156, 0.139126, -0.38032, -0.100568, 0.20969, -0.325526, 0.178235, -0.191996, -0.126731, 0.11463, -0.197404, -0.131177, -0.241085, -0.432662, 0.187068, -0.064159, 0.1163, 0.162246, -0.205315, -0.1087, -0.137487, -0.256409, 0.235251, -0.250784, 0.13169, 0.133754, 0.131554, 0.145746, 0.094438, 0.089985, 0.096302, 0.09527, 0.106673, 0.094888, 0.116109, 0.299327, 0.051919, 0.139522, 0.110553, 0.108833, 0.070648, 0.070604]"
O=C(NC1(C(F)(F)F)OCCO1)c1ccccc1,"[-0.516654, 0.55279, -0.515851, 0.418704, 0.651105, -0.23561, -0.221743, -0.21676, -0.328761, 0.047344, 0.043588, -0.327125, -0.041166, -0.108716, -0.092479, -0.089928, -0.093451, -0.120378, 0.322792, 0.075766, 0.07859, 0.079954, 0.076968, 0.11872, 0.110621, 0.107468, 0.11014, 0.114072]"
O=c1c(S(=O)(=O)O)c[nH]cc1S(=O)(=O)O,"[-0.485058, 0.443803, -0.285145, 1.30228, -0.580025, -0.576482, -0.652262, 0.131045, -0.208246, 0.135595, -0.285504, 1.304241, -0.579819, -0.578384, -0.650684, 0.470682, 0.141962, 0.347439, 0.133999, 0.470563]"
CCC(CO)NC1=Nc2ccc(C(C)(C)C)cc2S(=O)(=O)N1,"[-0.327549, -0.132274, 0.117334, 0.051643, -0.539178, -0.438484, 0.562686, -0.573341, 0.272322, -0.169439, -0.099841, 0.040287, 0.230982, -0.385154, -0.383467, -0.385554, -0.12226, -0.23017, 1.235756, -0.5925, -0.592038, -0.563071, 0.106179, 0.096886, 0.108443, 0.063535, 0.086089, 0.068476, 0.057102, 0.078772, 0.370664, 0.297091, 0.123334, 0.109338, 0.106056, 0.111343, 0.11068, 0.111474, 0.104368, 0.110831, 0.113879, 0.111288, 0.110699, 0.111701, 0.355084]"
O=C1C(OC)=CC(=O)C2=C1CCc1c(cccc1)O2,"[-0.418433, 0.36123, 0.194933, -0.146022, -0.136594, -0.386389, 0.416608, -0.438833, 0.131157, -0.145076, -0.1283, -0.154073, 0.017293, 0.194391, -0.193441, -0.0875, -0.111133, -0.142101, -0.164023, 0.111019, 0.109866, 0.119883, 0.150472, 0.09651, 0.093842, 0.094836, 0.096494, 0.136236, 0.107747, 0.107591, 0.111809]"
CCn1c(=O)oc2cc(N3C(C)CNCC3C)ccc12,"[-0.359282, 0.048437, -0.203612, 0.644404, -0.555691, -0.276485, 0.202386, -0.318281, 0.206505, -0.208632, 0.155123, -0.393185, -0.030545, -0.424793, -0.051071, 0.156152, -0.39488, -0.241922, -0.14775, 0.028707, 0.122203, 0.116932, 0.107808, 0.083458, 0.077706, 0.140609, 0.049682, 0.117105, 0.113073, 0.113083, 0.063119, 0.054841, 0.243442, 0.085271, 0.05809, 0.044461, 0.111791, 0.112477, 0.113167, 0.111946, 0.124148]"
Cc1occc1C(N)Cc1ccc2ccccc2n1,"[-0.400181, 0.22865, -0.178211, 0.012774, -0.238961, -0.108902, 0.218907, -0.710212, -0.276747, 0.284577, -0.194832, -0.080023, 0.025195, -0.138864, -0.104221, -0.083404, -0.166857, 0.20656, -0.418282, 0.141951, 0.129462, 0.11615, 0.111834, 0.139545, 0.042501, 0.28562, 0.282589, 0.099825, 0.101773, 0.120249, 0.113733, 0.108952, 0.105094, 0.107024, 0.11673]"
O=C(O)c1ccc2nc(C=Cc3nccn3CC(F)(F)F)ccc2c1,"[-0.527698, 0.64509, -0.543362, -0.076544, -0.082038, -0.148117, 0.215104, -0.406878, 0.271055, -0.125715, -0.166323, 0.263047, -0.412602, -0.023397, -0.122159, 0.001648, -0.241878, 0.764808, -0.245464, -0.250138, -0.242543, -0.179269, -0.077306, 0.031122, -0.15142, 0.414631, 0.12011, 0.126861, 0.125585, 0.110334, 0.123437, 0.137799, 0.151456, 0.154888, 0.123958, 0.121487, 0.12043]"
Clc1c(C2(O)N3C(=NCC3)c3c2cccc3)ccc(Cl)c1,"[-0.097121, 0.142733, -0.092712, 0.380865, -0.565485, -0.288011, 0.310203, -0.473157, 0.010893, -0.025355, -0.022239, -0.006841, -0.108518, -0.081508, -0.097123, -0.093945, -0.069543, -0.167753, 0.176533, -0.126186, -0.227074, 0.384229, 0.082202, 0.074866, 0.067427, 0.068672, 0.104877, 0.11152, 0.10995, 0.119339, 0.116048, 0.136089, 0.146125]"
Cc1ccccc1-c1scnc1C1COCCN1,"[-0.374135, 0.125133, -0.156006, -0.09074, -0.106787, -0.126232, 0.010411, -0.069854, 0.047915, 0.010625, -0.337315, 0.110588, 0.078429, 0.015442, -0.303265, 0.044943, -0.017426, -0.458431, 0.119588, 0.109642, 0.12315, 0.109245, 0.104354, 0.107374, 0.110551, 0.140206, 0.055612, 0.056369, 0.067391, 0.052675, 0.070677, 0.056883, 0.068263, 0.244725]"
CC(=O)c1ccccc1Sc1nnnn1C1CCCC1,"[-0.477229, 0.509039, -0.449116, -0.05403, -0.116595, -0.073531, -0.082462, -0.108147, 0.032677, -0.056903, 0.178827, -0.302276, -0.089213, -0.131143, 0.065137, 0.117486, -0.173569, -0.115235, -0.120812, -0.17709, 0.159782, 0.153302, 0.147616, 0.120441, 0.11438, 0.117425, 0.119898, 0.055461, 0.085913, 0.091827, 0.073533, 0.067035, 0.072657, 0.068012, 0.087962, 0.088941]"
C=CCN(C(=O)[C@H]1CC=CC[C@@H]1C(=O)O)C(C)C,"[-0.329368, -0.046226, -0.035718, -0.206166, 0.481266, -0.528734, -0.105271, -0.134815, -0.1214, -0.11863, -0.134623, -0.115065, 0.673586, -0.559796, -0.553598, 0.229667, -0.400937, -0.391391, 0.140119, 0.133112, 0.094188, 0.089048, 0.081805, 0.07854, 0.089187, 0.072916, 0.093356, 0.091854, 0.09631, 0.084692, 0.103928, 0.419331, 0.045641, 0.124931, 0.105869, 0.114802, 0.121006, 0.107504, 0.109081]"
c1ccc(CN2CCC3(CC2)CNCc2ccoc23)cc1,"[-0.112386, -0.098253, -0.13839, 0.087414, -0.07776, -0.210993, -0.014391, -0.193227, 0.075569, -0.201864, -0.023086, -0.038637, -0.429239, 0.013755, -0.054611, -0.259595, 0.00354, -0.152343, 0.116911, -0.159657, -0.098484, 0.100014, 0.102296, 0.10109, 0.051379, 0.081361, 0.043008, 0.057502, 0.083621, 0.086877, 0.080674, 0.089233, 0.058808, 0.069936, 0.074651, 0.047517, 0.255794, 0.047801, 0.072407, 0.145886, 0.111259, 0.104114, 0.1005]"
CC(=O)NC(C(=O)NCc1ccccc1)N1CCOCC1,"[-0.474499, 0.651005, -0.603287, -0.474939, 0.106606, 0.47666, -0.519635, -0.408323, -0.0122, 0.067272, -0.13665, -0.086471, -0.097962, -0.088521, -0.146763, -0.205814, -0.073904, 0.03011, -0.293409, 0.032405, -0.078496, 0.150057, 0.141217, 0.148633, 0.2983, 0.063638, 0.302796, 0.093127, 0.086393, 0.107209, 0.103532, 0.102271, 0.102634, 0.101573, 0.072541, 0.090886, 0.043905, 0.07584, 0.028588, 0.073673, 0.071181, 0.078819]"
Cc1ccoc1C(=O)NCC(C)(CC(C)C)NC(=O)c1occc1C,"[-0.361266, 0.117626, -0.2689, 0.049234, -0.133219, -0.013211, 0.498084, -0.574084, -0.402359, -0.064706, 0.289642, -0.422324, -0.249911, 0.138326, -0.36558, -0.366613, -0.464157, 0.544236, -0.565802, 0.005962, -0.137621, 0.02896, -0.266658, 0.073014, -0.345878, 0.129336, 0.123977, 0.125456, 0.155683, 0.123373, 0.304773, 0.073801, 0.079074, 0.12215, 0.118683, 0.126835, 0.073265, 0.088301, 0.04268, 0.100306, 0.105394, 0.10149, 0.106446, 0.102513, 0.102238, 0.307224, 0.12314, 0.151487, 0.125914, 0.123892, 0.119775]"
CNC(=O)N1CC2CNCC(C1)C2(O)C(F)(F)F,"[-0.148623, -0.417238, 0.602849, -0.610148, -0.227645, -0.048281, -0.065528, -0.006685, -0.41394, -0.008355, -0.08525, -0.049627, 0.126655, -0.547037, 0.696624, -0.251212, -0.241492, -0.257385, 0.116162, 0.087464, 0.089965, 0.292849, 0.080631, 0.081337, 0.088727, 0.034109, 0.06372, 0.25437, 0.057909, 0.061613, 0.082286, 0.101638, 0.067335, 0.392204]"
O=C(O)C1C2C=CC(C2)C1C1NCCc2cccc(F)c21,"[-0.555963, 0.670051, -0.527564, -0.18176, 0.019948, -0.158769, -0.15017, 3.6e-05, -0.19248, -0.060654, 0.113374, -0.467413, 0.027407, -0.188069, 0.108582, -0.188036, -0.064659, -0.251604, 0.25327, -0.15209, -0.119256, 0.415052, 0.11206, 0.074387, 0.112528, 0.115406, 0.067671, 0.083208, 0.087116, 0.063004, 0.053026, 0.242641, 0.033937, 0.069422, 0.091547, 0.092949, 0.109117, 0.10478, 0.137971]"
CS(=O)(=O)c1cnc(C2CCCNC2)nc1N,"[-0.528148, 1.177212, -0.595105, -0.606123, -0.358743, 0.172595, -0.424037, 0.428894, -0.097333, -0.13047, -0.155478, 0.018845, -0.445037, -0.004201, -0.510385, 0.499589, -0.636792, 0.180169, 0.184456, 0.18266, 0.103572, 0.077838, 0.077473, 0.072096, 0.077561, 0.067537, 0.044333, 0.063757, 0.224107, 0.073407, 0.067548, 0.349562, 0.34864]"
O=C(NCCc1c[nH]c(=O)[nH]c1=O)C1CC2(CCNCC2)CN1,"[-0.573964, 0.507898, -0.407032, 0.048298, -0.153159, -0.159901, 0.088757, -0.385742, 0.688063, -0.615289, -0.483756, 0.542127, -0.556232, 0.041337, -0.229877, 0.143847, -0.220195, 0.017606, -0.449103, 0.013208, -0.21716, -0.048361, -0.449462, 0.283509, 0.074312, 0.067664, 0.090289, 0.091056, 0.123744, 0.345609, 0.34284, 0.083305, 0.084869, 0.089868, 0.079563, 0.079979, 0.057851, 0.063526, 0.240437, 0.055149, 0.063445, 0.077344, 0.078079, 0.073879, 0.053693, 0.258083]"
O=c1[nH]nc2c(Sc3cccc(F)c3)nc3ccccc3n12,"[-0.566043, 0.594002, -0.250562, -0.276022, 0.194565, 0.153701, -0.043684, 0.098192, -0.151774, -0.051095, -0.225073, 0.310877, -0.16259, -0.261154, -0.332434, 0.141771, -0.147262, -0.103345, -0.076535, -0.177573, 0.145157, -0.171425, 0.341173, 0.123339, 0.117534, 0.143427, 0.149508, 0.125158, 0.11197, 0.113378, 0.132818]"
C[C@]1(C(=O)O)CSC(c2ncc(O)cc2O)=N1,"[-0.404373, 0.169619, 0.611785, -0.506403, -0.536332, -0.216269, -0.117839, 0.209796, 0.023979, -0.288385, -0.054762, 0.331047, -0.480234, -0.374748, 0.32095, -0.448095, -0.378926, 0.139704, 0.117074, 0.136963, 0.408441, 0.127734, 0.119911, 0.112614, 0.416992, 0.158038, 0.401718]"
Cn1cnc(S(=O)(=O)Oc2ccccc2N2CCOCC2)c1,"[-0.240379, 0.094633, 0.093111, -0.369081, -0.068245, 1.194818, -0.529741, -0.570677, -0.359686, 0.192042, -0.203022, -0.106989, -0.102208, -0.197365, 0.086915, -0.167197, -0.069191, 0.047916, -0.311042, 0.046489, -0.069071, -0.077794, 0.132318, 0.122921, 0.133002, 0.135516, 0.135205, 0.10317, 0.105636, 0.110605, 0.087246, 0.064762, 0.072818, 0.053574, 0.050527, 0.074034, 0.089151, 0.058341, 0.156938]"
N#CC(C#N)(c1nnc(C(C#N)(C#N)C(C)(C)C)cc1)C(C)(C)C,"[-0.384471, 0.273094, -0.014375, 0.276503, -0.389879, 0.164651, -0.159418, -0.158889, 0.164409, -0.013839, 0.274482, -0.388494, 0.273931, -0.384817, 0.252006, -0.402117, -0.39912, -0.40331, -0.091274, -0.092654, 0.251384, -0.399406, -0.404095, -0.401357, 0.114642, 0.119737, 0.140438, 0.119485, 0.123566, 0.135669, 0.135979, 0.125921, 0.121111, 0.139934, 0.142806, 0.123858, 0.118812, 0.136831, 0.136345, 0.12232, 0.125232, 0.11428, 0.140812, 0.119276]"
O=c1c2c(oc(CO)c1-c1c(OC)cc(OC)cc1)cc(O)cc2,"[-0.501091, 0.407187, -0.177223, 0.274298, -0.187358, 0.223806, 0.034614, -0.523568, -0.195467, -0.061573, 0.23725, -0.201034, -0.128786, -0.366788, 0.295843, -0.211434, -0.13062, -0.283688, -0.069133, -0.33573, 0.362748, -0.497666, -0.270017, -0.030847, 0.067935, 0.100358, 0.349487, 0.100602, 0.098039, 0.110388, 0.141188, 0.096495, 0.097646, 0.10927, 0.122989, 0.116686, 0.161905, 0.413107, 0.134936, 0.115247]"
O=C1N(C)C(=O)C(c2c3c([nH]c2C)cccc3)=C1C(=O)NCCCC,"[-0.479534, 0.49886, -0.197396, -0.194798, 0.471246, -0.458086, 0.019288, -0.130757, -0.015532, 0.165825, -0.32463, 0.278914, -0.411403, -0.199535, -0.103265, -0.122364, -0.099036, -0.258432, 0.54377, -0.549498, -0.429246, 0.031985, -0.156877, -0.070404, -0.329104, 0.109348, 0.117585, 0.12028, 0.324931, 0.144839, 0.131248, 0.142981, 0.123055, 0.101477, 0.102964, 0.099871, 0.288847, 0.076595, 0.063836, 0.074423, 0.07888, 0.060674, 0.065983, 0.095569, 0.097952, 0.09867]"
NC(=O)c1ccc(NC2C3CNCC23)cc1Cl,"[-0.704289, 0.618719, -0.59279, -0.161978, -0.062892, -0.229483, 0.271213, -0.381663, 0.069556, -0.131146, 0.011143, -0.44948, 0.008326, -0.113873, -0.288543, 0.156343, -0.126701, 0.351529, 0.342478, 0.116082, 0.125133, 0.282352, 0.075466, 0.103137, 0.073541, 0.048726, 0.2379, 0.050452, 0.072981, 0.101187, 0.126575]"
COC(=O)CC1(Cc2ccccc2)C(=O)CC(C)(C)CC1=O,"[-0.123727, -0.26706, 0.630915, -0.536632, -0.312331, -0.051688, -0.212525, 0.098833, -0.149324, -0.092164, -0.109242, -0.087423, -0.146928, 0.460952, -0.446923, -0.33023, 0.272196, -0.392848, -0.392997, -0.329859, 0.461471, -0.434733, 0.109508, 0.104831, 0.099012, 0.121112, 0.142541, 0.104638, 0.108816, 0.113077, 0.103175, 0.102646, 0.103561, 0.112375, 0.123389, 0.126667, 0.114884, 0.113064, 0.115126, 0.116565, 0.101884, 0.112325, 0.122892, 0.120178]"
CC(C)C(C1C(=O)CCCC1=O)C1C(=O)CCCC1=O,"[-0.364826, 0.089784, -0.367389, 0.008291, -0.27148, 0.498129, -0.476739, -0.266959, -0.093619, -0.263249, 0.501085, -0.475515, -0.264877, 0.492094, -0.474206, -0.262348, -0.099664, -0.268065, 0.485149, -0.448885, 0.117557, 0.114131, 0.099999, 0.061016, 0.111652, 0.105979, 0.106367, 0.057644, 0.117626, 0.113495, 0.112361, 0.090873, 0.086894, 0.11327, 0.120041, 0.145654, 0.116715, 0.124171, 0.090005, 0.078594, 0.12347, 0.115775]"
NC(c1ccccc1)c1ncc(Br)cc1F,"[-0.687165, 0.118615, 0.053307, -0.145702, -0.087672, -0.107546, -0.091468, -0.141206, 0.068845, -0.301306, 0.02049, 0.084047, -0.107221, -0.215838, 0.230832, -0.129568, 0.280412, 0.289379, 0.071744, 0.108977, 0.101794, 0.103661, 0.103125, 0.110526, 0.105555, 0.163381]"
Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)O)nc12,"[-0.201685, -0.049661, 0.073573, -0.026199, -0.24557, 0.027441, -0.123281, -0.007618, -0.101641, 0.028243, -0.151587, -0.119696, -0.122312, -0.118973, -0.151525, -0.066385, -0.064666, -0.197721, 0.103241, 0.64401, -0.553581, -0.534783, -0.399848, 0.257009, 0.113934, 0.106379, 0.121248, 0.150835, 0.120731, 0.125522, 0.044816, 0.067597, 0.071931, 0.063058, 0.062374, 0.063313, 0.064196, 0.064266, 0.065208, 0.06699, 0.067235, 0.114009, 0.127984, 0.42159]"
O=C(NCCNCCO)c1c(O)n(C2CC2)c2c(c1=O)CCCC2,"[-0.491091, 0.538467, -0.35591, 0.004398, -0.023319, -0.436709, -0.014214, 0.099783, -0.570747, -0.451395, 0.48702, -0.565729, -0.151194, 0.099511, -0.233441, -0.265967, 0.171825, -0.163039, 0.405835, -0.551756, -0.127993, -0.125578, -0.116871, -0.188883, 0.303903, 0.082781, 0.084214, 0.076395, 0.053214, 0.235284, 0.04974, 0.072902, 0.045671, 0.041387, 0.381481, 0.389565, 0.072816, 0.129002, 0.121226, 0.120889, 0.126722, 0.080665, 0.075384, 0.070613, 0.07156, 0.075326, 0.07373, 0.096962, 0.095563]"
CCc1cnn2c(Cl)cc(C3CCCO3)nc12,"[-0.322496, -0.081709, -0.085109, -0.024904, -0.327491, 0.079162, 0.243352, -0.05244, -0.317127, 0.236955, 0.149972, -0.181961, -0.153374, 0.070402, -0.317737, -0.392631, 0.217515, 0.102311, 0.100471, 0.100023, 0.079451, 0.079773, 0.131828, 0.159966, 0.064717, 0.085966, 0.085223, 0.080094, 0.082701, 0.041558, 0.065539]"
CN1C(=O)C2(N=C(N)N=C3Sc4ccccc4N23)c2ccccc21,"[-0.202273, -0.101671, 0.411685, -0.487186, 0.255885, -0.620621, 0.625513, -0.664643, -0.572751, 0.339217, 0.030925, -0.026471, -0.117732, -0.110006, -0.078374, -0.173115, 0.152771, -0.176147, -0.085275, -0.084071, -0.127355, -0.073091, -0.195135, 0.134526, 0.112248, 0.128131, 0.109347, 0.345724, 0.340994, 0.124282, 0.11129, 0.109535, 0.109534, 0.118659, 0.106673, 0.107946, 0.121026]"
CN=CN(C)c1c2ccccc2nc2ccccc12,"[-0.17452, -0.367388, 0.176615, -0.12582, -0.21354, 0.122207, -0.04445, -0.125175, -0.088836, -0.079266, -0.164657, 0.225309, -0.421004, 0.226677, -0.162445, -0.073995, -0.094571, -0.120723, -0.047749, 0.091043, 0.086148, 0.088729, 0.077113, 0.100843, 0.109531, 0.113238, 0.109901, 0.106458, 0.110062, 0.120059, 0.119545, 0.107315, 0.111114, 0.102234]"
O1[C@@H](n2c3ncnc(N)c3nc2)[C@@](O)(CC)[C@H](O)[C@H]1CO,"[-0.32309, 0.206335, -0.118966, 0.257601, -0.459737, 0.273309, -0.505157, 0.440791, -0.624371, -0.055307, -0.4041, 0.143808, 0.206419, -0.557446, -0.168362, -0.311315, 0.124655, -0.554523, 0.101531, 0.056329, -0.534967, 0.060149, 0.08199, 0.346471, 0.348045, 0.128361, 0.3559, 0.086585, 0.085157, 0.101268, 0.107725, 0.107033, 0.055669, 0.375819, 0.064896, 0.057002, 0.069968, 0.374527]"
CN(C)C(C)(C(=O)NC1CCCc2c1cnn2C)c1ccccc1,"[-0.220009, -0.162439, -0.230299, 0.098504, -0.392595, 0.495354, -0.561154, -0.425295, 0.16854, -0.182509, -0.106742, -0.175791, 0.067995, -0.135663, -0.059354, -0.365797, 0.169204, -0.241109, 0.044686, -0.12019, -0.101466, -0.106175, -0.104479, -0.135899, 0.105012, 0.077731, 0.100087, 0.082212, 0.095545, 0.101845, 0.121554, 0.134791, 0.118862, 0.27968, 0.069591, 0.085061, 0.085498, 0.078258, 0.076142, 0.09105, 0.087629, 0.121952, 0.113284, 0.114528, 0.133451, 0.10656, 0.102366, 0.098646, 0.100747, 0.100598]"
CN1CCCC(CC(=O)O)(c2cccs2)C1=O,"[-0.220679, -0.103028, -0.028961, -0.141806, -0.172482, 0.044494, -0.33023, 0.709536, -0.555423, -0.554836, -0.016365, -0.15062, -0.119931, -0.194631, 0.0561, 0.437781, -0.556122, 0.120099, 0.106465, 0.100273, 0.084086, 0.052631, 0.078637, 0.081001, 0.095496, 0.087582, 0.127627, 0.142479, 0.418694, 0.128756, 0.122651, 0.150725]"
S(=O)(=O)(NC(CSC)C)c1cc(N(C)C)c(C)cc1,"[1.168634, -0.578286, -0.585233, -0.591334, 0.23501, -0.20609, -0.107861, -0.355194, -0.401924, -0.107684, -0.152734, 0.116176, -0.148526, -0.225176, -0.222136, 0.110468, -0.371481, -0.140751, -0.089612, 0.318924, 0.051321, 0.108941, 0.115865, 0.148242, 0.126342, 0.128638, 0.116996, 0.122066, 0.115925, 0.123607, 0.104865, 0.078754, 0.103402, 0.106574, 0.098703, 0.078481, 0.124056, 0.126443, 0.118068, 0.116534, 0.120986]"
S(S)c1c(OCC)c(=O)n(-c2ccccc2)nc1,"[-0.005614, -0.179996, -0.098767, 0.137836, -0.176753, 0.116234, -0.3683, 0.376167, -0.515776, 0.031446, 0.150605, -0.168, -0.082261, -0.099954, -0.084373, -0.156869, -0.237903, 0.019688, 0.154077, 0.075196, 0.074015, 0.114286, 0.116065, 0.115209, 0.124395, 0.110615, 0.104509, 0.109693, 0.132167, 0.112361]"
S1c2c(cccc2)NC(=O)C1CN(O)C(=O)C,"[-0.087939, -0.032573, 0.19851, -0.197566, -0.086341, -0.114704, -0.11815, -0.414091, 0.554762, -0.534734, -0.138836, -0.060901, -0.037177, -0.441223, 0.546102, -0.536568, -0.476789, 0.127998, 0.108896, 0.111048, 0.117795, 0.322423, 0.124588, 0.099821, 0.112708, 0.38726, 0.160144, 0.158081, 0.147455]"
CCOC1CCCN(c2nc(Cc3ccc(F)cc3)no2)C1,"[-0.362046, 0.111358, -0.311077, 0.183176, -0.194166, -0.14064, -0.010609, -0.173695, 0.470153, -0.564643, 0.362486, -0.233754, 0.09342, -0.123973, -0.230886, 0.293006, -0.168973, -0.224706, -0.108896, -0.334435, -0.129689, -0.094269, 0.112509, 0.109852, 0.113147, 0.044074, 0.045672, 0.038057, 0.093524, 0.082451, 0.081921, 0.089637, 0.089312, 0.0725, 0.119364, 0.124803, 0.116065, 0.140708, 0.136749, 0.111173, 0.085681, 0.085659]"
COc1c(Cl)cc(Cl)cc1-c1ncc(N)nn1,"[-0.121755, -0.231198, 0.159147, 0.072012, -0.086295, -0.207433, 0.163419, -0.124424, -0.177014, -0.046687, 0.284201, -0.317264, -0.00969, 0.370738, -0.654214, -0.254508, -0.194376, 0.080185, 0.107313, 0.081588, 0.147554, 0.135647, 0.114722, 0.360532, 0.347799]"
C[C@H](C(=O)O)[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1cccnc1,"[-0.349838, -0.101482, 0.675451, -0.560292, -0.566925, 0.032189, -0.209156, 0.132021, -0.189, -0.18481, 0.124985, -0.20228, -0.249737, -0.069206, 0.040228, -0.105492, -0.145359, 0.078846, -0.351222, 0.05878, 0.112871, 0.111492, 0.115111, 0.088746, 0.415834, 0.047727, 0.081038, 0.079527, 0.051049, 0.078214, 0.069561, 0.070128, 0.078183, 0.048677, 0.075203, 0.079495, 0.060137, 0.082615, 0.113845, 0.116879, 0.082099, 0.083868]"
N#Cc1cc2cc(Br)ccc2oc1=O,"[-0.41466, 0.297018, -0.113461, -0.017354, -0.019703, -0.144044, 0.09424, -0.115114, -0.079188, -0.172709, 0.259773, -0.237218, 0.573583, -0.491822, 0.155308, 0.14161, 0.13336, 0.150383]"
CC1NC(=O)N(C)C2NC(=O)N(C)C(c3ccco3)C12,"[-0.39576, 0.210803, -0.484388, 0.626739, -0.630423, -0.244661, -0.204503, 0.246683, -0.496262, 0.635726, -0.631218, -0.209799, -0.206753, 0.045322, 0.16025, -0.242568, -0.198122, 0.023406, -0.149003, -0.152605, 0.104046, 0.120202, 0.125154, 0.040037, 0.309454, 0.131218, 0.104289, 0.102672, 0.033821, 0.30769, 0.126274, 0.101234, 0.096675, 0.072782, 0.154137, 0.143862, 0.120979, 0.10261]"
O=C1[C@H](C#N)C[C@@]2(C)[C@@]3(O[C@H]13)[C@@H](C)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2O,"[-0.438097, 0.453887, -0.110476, 0.313789, -0.455727, -0.208934, 0.089032, -0.388728, 0.159495, -0.266858, -0.051739, 0.015571, -0.363676, -0.18703, -0.033793, -0.040971, -0.149061, -0.177226, 0.099135, -0.363405, -0.046222, -0.151533, -0.209618, 0.208681, -0.563985, 0.141795, 0.098558, 0.101044, 0.115704, 0.115348, 0.12441, 0.106798, 0.071336, 0.11234, 0.114964, 0.103605, 0.08291, 0.086967, 0.057828, 0.063116, 0.074945, 0.075859, 0.077918, 0.070413, 0.099094, 0.114728, 0.108486, 0.05525, 0.070952, 0.073513, 0.08316, 0.075807, 0.019719, 0.370921]"
Cc1cc(N2C[C@@]3(CN4CCC3CC4)OC2=O)sc1C,"[-0.348579, 0.089583, -0.32219, 0.127577, -0.197482, -0.092091, 0.244052, -0.120548, -0.233485, -0.026176, -0.176234, -0.050173, -0.179551, -0.029041, -0.332785, 0.666964, -0.557118, -0.024215, 0.000752, -0.340954, 0.11229, 0.112938, 0.119984, 0.135677, 0.094335, 0.095029, 0.104644, 0.083971, 0.066275, 0.071661, 0.083003, 0.07955, 0.080778, 0.085573, 0.074858, 0.067951, 0.069838, 0.126046, 0.120294, 0.116998]"
Cc1ccc(S(=O)(=O)N2C(C)CCCC2CO)c(F)c1,"[-0.379747, 0.215971, -0.181994, -0.046977, -0.246462, 1.101637, -0.565956, -0.56884, -0.35174, 0.188412, -0.383749, -0.187061, -0.115742, -0.18473, 0.090869, 0.073029, -0.550161, 0.315802, -0.139802, -0.286669, 0.12498, 0.128879, 0.124765, 0.121407, 0.123797, 0.052612, 0.118785, 0.105572, 0.120085, 0.088123, 0.070597, 0.078917, 0.066597, 0.076225, 0.091165, 0.066981, 0.053313, 0.067529, 0.37312, 0.150459]"
O=c1n(CCOc2c(OC)cccc2)n(CC#C)c2c1cccc2,"[-0.524297, 0.455846, -0.131827, -0.067539, 0.044948, -0.236473, 0.146143, 0.144936, -0.192536, -0.131107, -0.223651, -0.110104, -0.113838, -0.201753, -0.090859, -0.021442, 0.019897, -0.359861, 0.138594, -0.134138, -0.06485, -0.127476, -0.057287, -0.171703, 0.093037, 0.104384, 0.067485, 0.072943, 0.097967, 0.097003, 0.109936, 0.120775, 0.106963, 0.106021, 0.123738, 0.099704, 0.103083, 0.250597, 0.119493, 0.110489, 0.111202, 0.115559]"
N#Cc1c(O)cc(Br)cc1Br,"[-0.429683, 0.294754, -0.123235, 0.354851, -0.455275, -0.29988, 0.18124, -0.0873, -0.227403, 0.129391, -0.060791, 0.417587, 0.156299, 0.149444]"
CCN(C)C(=O)c1cccc(C(=O)NC(C(C)(C)C)C(F)(F)F)c1,"[-0.356229, 0.025606, -0.123642, -0.229379, 0.465341, -0.562885, -0.01459, -0.107373, -0.08058, -0.112759, -0.031711, 0.5326, -0.5414, -0.427468, -0.079586, 0.244867, -0.384679, -0.390324, -0.390829, 0.732954, -0.245242, -0.2481, -0.245863, -0.11982, 0.115141, 0.105228, 0.114655, 0.078794, 0.068551, 0.112028, 0.095882, 0.108334, 0.113726, 0.110131, 0.111007, 0.282209, 0.111784, 0.117258, 0.118146, 0.109181, 0.115297, 0.116795, 0.112657, 0.120703, 0.116, 0.110113, 0.127472]"
S(Cc1n2c(nc1C)cccc2)CCNc1c(=O)c(=O)c1N,"[-0.137154, -0.181773, -0.005726, 0.006219, 0.282365, -0.521655, 0.214204, -0.376191, -0.190647, -0.078788, -0.170051, -0.008735, -0.178764, 0.026378, -0.299013, 0.026969, 0.249036, -0.426927, 0.236792, -0.432583, 0.103935, -0.572471, 0.123182, 0.111087, 0.123735, 0.123219, 0.136015, 0.139855, 0.114794, 0.127682, 0.106835, 0.10083, 0.103438, 0.06981, 0.094285, 0.28873, 0.325961, 0.34512]"
Cc1c(F)ccc(-c2nc(C(=O)O)cs2)c1F,"[-0.338843, -0.069029, 0.265408, -0.142994, -0.242839, -0.062995, -0.114916, 0.187818, -0.361598, 0.034322, 0.625841, -0.532221, -0.523893, -0.186216, 0.109101, 0.230151, -0.133464, 0.128621, 0.129472, 0.127801, 0.149319, 0.128892, 0.407017, 0.185246]"
[S@@+]1(O)SC(=O)C[C@H]1[C@H]1O[C@@H](n2c(=O)[nH]c(=O)c(C)c2)C[C@@H]1O,"[0.597352, -0.498656, -0.04512, 0.500412, -0.311873, -0.281889, -0.072204, 0.134111, -0.317908, 0.314558, -0.213416, 0.634256, -0.569367, -0.47218, 0.544696, -0.514832, -0.067451, -0.346291, 0.005392, -0.288883, 0.19045, -0.582564, 0.458614, 0.167495, 0.173243, 0.151381, 0.075556, 0.06973, 0.350667, 0.127492, 0.128317, 0.126894, 0.135143, 0.13311, 0.130011, 0.036574, 0.397179]"
O1N=C(c2cc3c(cc2)OCO3)OC1c1ncccc1,"[-0.170157, -0.314524, 0.318331, -0.014567, -0.211966, 0.160627, 0.172136, -0.19991, -0.113522, -0.245756, 0.220339, -0.248512, -0.290903, 0.288207, 0.151947, -0.363864, 0.09797, -0.142561, -0.033671, -0.151314, 0.146797, 0.143678, 0.122255, 0.080032, 0.081535, 0.068354, 0.089227, 0.119195, 0.117043, 0.123555]"
CC(=O)N1CCCC(Cc2nccnc2C(=O)N2CCC(O)CC2)C1,"[-0.473731, 0.571008, -0.59169, -0.205672, -0.023814, -0.153157, -0.160768, 0.021179, -0.234679, 0.206672, -0.314948, 0.050736, 0.042721, -0.288313, 0.033474, 0.458231, -0.526304, -0.178612, -0.020611, -0.209553, 0.257614, -0.578582, -0.236495, -0.020961, -0.05566, 0.141546, 0.144573, 0.148536, 0.075098, 0.070836, 0.084774, 0.079027, 0.078784, 0.079734, 0.064432, 0.09144, 0.107587, 0.099615, 0.10325, 0.09351, 0.071522, 0.100123, 0.098443, 0.019395, 0.370477, 0.094421, 0.093011, 0.076397, 0.082681, 0.089687, 0.073017]"
CCNc1nc2sccn2c1S(=O)(=O)NC(C)(C)C,"[-0.358609, 0.094945, -0.384457, 0.353081, -0.498739, 0.236531, 0.087203, -0.24471, -0.006623, 0.013669, -0.3064, 1.172076, -0.594707, -0.56107, -0.612357, 0.418136, -0.425973, -0.408062, -0.413741, 0.109734, 0.111747, 0.117387, 0.050898, 0.064857, 0.296476, 0.174294, 0.142241, 0.312838, 0.119046, 0.113688, 0.116748, 0.117113, 0.11739, 0.124563, 0.110774, 0.122572, 0.11744]"
NCCNC1=C(c2cc3ccccc3[nH]2)C(=O)NC1=O,"[-0.680378, 0.041424, -0.012121, -0.255338, 0.116699, -0.303826, 0.217274, -0.315092, 0.025432, -0.146468, -0.136347, -0.108815, -0.202436, 0.169462, -0.346735, 0.553603, -0.509018, -0.509158, 0.52221, -0.504343, 0.28559, 0.284319, 0.068172, 0.041257, 0.08456, 0.083933, 0.292523, 0.132328, 0.109044, 0.099468, 0.097842, 0.119801, 0.324211, 0.360922]"
Clc1c(CC2S/C(=C(\C#N)C(=O)C)NC2=O)cccc1,"[-0.108296, 0.098871, 0.044664, -0.184599, -0.118581, 2.9e-05, 0.241936, -0.263051, 0.29831, -0.462925, 0.533157, -0.496121, -0.469455, -0.37942, 0.576311, -0.47329, -0.132382, -0.096213, -0.077953, -0.154154, 0.113808, 0.110162, 0.126846, 0.156802, 0.149505, 0.156113, 0.345255, 0.110916, 0.112369, 0.115034, 0.126351]"
Cc1ncsc1C(C)Nc1cc(C#N)cc(F)c1C,"[-0.378978, 0.221435, -0.364581, 0.012783, 0.032659, -0.124311, 0.198418, -0.399565, -0.450666, 0.198833, -0.230363, 0.083189, 0.280392, -0.446714, -0.261091, 0.254191, -0.144804, -0.024105, -0.352377, 0.124375, 0.121666, 0.136297, 0.139949, 0.070497, 0.118811, 0.125834, 0.119848, 0.262078, 0.138816, 0.155519, 0.124109, 0.128586, 0.129271]"
COC(=O)c1nn(C)c(C)c1I,"[-0.121465, -0.249299, 0.590294, -0.511615, 0.001969, -0.329502, 0.178442, -0.246192, 0.155114, -0.380759, -0.170981, -0.02959, 0.106077, 0.108589, 0.11065, 0.12078, 0.141828, 0.120921, 0.133945, 0.135181, 0.135614]"
CC1CNC(C(=O)N(C)C2CCCCCC2)CN1,"[-0.38138, 0.184267, -0.049988, -0.436315, 0.018674, 0.434347, -0.572181, -0.163417, -0.214413, 0.126037, -0.182659, -0.116991, -0.118719, -0.125917, -0.115196, -0.177712, -0.02247, -0.45577, 0.107245, 0.108393, 0.110742, 0.032965, 0.073605, 0.039514, 0.251302, 0.055842, 0.095447, 0.102183, 0.117758, 0.061526, 0.078582, 0.081673, 0.056294, 0.066309, 0.063594, 0.062158, 0.066835, 0.067588, 0.066606, 0.06494, 0.067522, 0.082242, 0.071108, 0.074582, 0.243248]"
CNCc1sc(Br)c2c1OCCO2,"[-0.183136, -0.391275, 0.011626, -0.095576, 0.014992, -0.121499, -0.038525, 0.102562, 0.099622, -0.214921, 0.011889, 0.019769, -0.217151, 0.06601, 0.087869, 0.09789, 0.245284, 0.055597, 0.083196, 0.081662, 0.101186, 0.101466, 0.081463]"
c1ccc2cc(Cc3cnoc3C3CCNCC3)ccc2c1,"[-0.098863, -0.096774, -0.147946, 0.071625, -0.203304, 0.111574, -0.168669, -0.072255, -0.021891, -0.249219, -0.053138, 0.140187, -0.018147, -0.170953, 0.015166, -0.440595, 0.01364, -0.167167, -0.158566, -0.13635, 0.062956, -0.146949, 0.102211, 0.103862, 0.110143, 0.114751, 0.096982, 0.095833, 0.138823, 0.076868, 0.081071, 0.08104, 0.03898, 0.062916, 0.24208, 0.058345, 0.038809, 0.081485, 0.081605, 0.109954, 0.110124, 0.109754]"
CCOc1ccc(S(=O)(=O)n2cc(F)c(=O)[nH]c2=O)cc1,"[-0.363044, 0.112778, -0.227949, 0.304166, -0.208168, -0.011893, -0.166859, 1.13877, -0.54144, -0.522416, -0.311468, -0.023649, 0.060259, -0.116277, 0.492432, -0.518875, -0.453996, 0.663521, -0.570916, -0.029726, -0.235333, 0.118834, 0.117681, 0.118538, 0.065018, 0.065756, 0.143631, 0.125874, 0.15829, 0.355956, 0.12862, 0.131882]"
O=C(N1CCOCC1)n1c(Cc2ccccc2)nc2ccccc12,"[-0.556041, 0.59174, -0.194497, -0.067029, 0.045855, -0.302537, 0.044625, -0.056524, -0.244456, 0.371595, -0.257724, 0.123244, -0.148493, -0.095174, -0.109273, -0.096492, -0.156895, -0.463554, 0.14629, -0.151914, -0.117078, -0.101737, -0.182072, 0.106495, 0.07611, 0.102227, 0.081991, 0.057986, 0.057941, 0.082093, 0.084819, 0.103154, 0.117643, 0.127829, 0.108915, 0.104079, 0.102715, 0.10225, 0.106982, 0.123778, 0.106915, 0.107244, 0.116976]"
ClCCN(C(=O)C1=CN(CCC)C=CC1)CCCl,"[-0.166145, -0.059188, -0.036615, -0.20373, 0.492501, -0.553087, -0.124543, -0.043122, -0.079669, -0.044433, -0.098716, -0.321446, -0.042597, -0.190174, -0.09762, -0.035077, -0.048155, -0.191157, 0.117301, 0.086635, 0.103959, 0.079551, 0.11214, 0.075639, 0.076495, 0.073138, 0.071094, 0.102589, 0.099021, 0.098809, 0.099519, 0.107916, 0.064477, 0.080161, 0.092281, 0.073765, 0.11325, 0.115232]"
CCOC(=O)c1ccc2nc(C(=N)N)sc2c1,"[-0.366706, 0.124951, -0.284241, 0.568509, -0.539331, -0.062322, -0.094519, -0.148054, 0.195244, -0.359101, 0.105364, 0.480322, -0.703231, -0.679886, 0.029457, -0.017232, -0.110611, 0.115331, 0.117409, 0.116151, 0.067007, 0.066733, 0.1182, 0.136994, 0.319367, 0.336715, 0.335875, 0.131604]"
CCOC(=O)c1[nH]c2ccccc2c1C1CCNCC1,"[-0.374555, 0.12816, -0.298765, 0.54678, -0.523905, -0.042292, -0.312078, 0.188903, -0.200099, -0.091874, -0.131935, -0.118009, -0.048261, -0.020983, 0.01571, -0.186962, 0.024061, -0.451803, 0.015378, -0.179492, 0.114653, 0.118316, 0.120245, 0.065286, 0.065745, 0.316049, 0.123787, 0.103892, 0.104234, 0.103486, 0.062979, 0.071052, 0.074638, 0.058883, 0.059292, 0.238751, 0.063429, 0.0506, 0.068842, 0.077864]"
CCn1ccnc1C(O)c1csc2ccccc12,"[-0.354714, 0.026488, -0.009224, -0.147754, -0.047385, -0.448405, 0.187937, 0.165755, -0.536683, -0.026819, -0.200731, 0.038079, 0.011791, -0.133912, -0.097808, -0.103335, -0.129701, 0.016673, 0.117292, 0.114928, 0.104642, 0.08737, 0.073221, 0.12967, 0.116654, 0.074319, 0.372869, 0.15773, 0.120346, 0.108322, 0.106107, 0.106279]"
CN(CCN=C(N)N)S(=O)(=O)c1cccc2cnccc12,"[-0.213211, -0.259319, -0.040745, 0.023795, -0.620453, 0.627551, -0.728708, -0.707913, 1.112253, -0.574025, -0.562577, -0.148714, -0.05898, -0.088576, -0.097282, 0.025589, 0.072202, -0.336632, 0.088035, -0.180935, 0.096934, 0.101407, 0.113857, 0.116757, 0.068148, 0.099992, 0.044234, 0.065535, 0.32765, 0.319988, 0.331728, 0.318309, 0.113141, 0.121357, 0.120189, 0.091739, 0.095048, 0.12263]"
CC(N)c1oc2c(ccc3ccccc23)c1C(C)(C)C,"[-0.376633, 0.191228, -0.710391, 0.108943, -0.195293, 0.142405, -0.0434, -0.122163, -0.169677, 0.07039, -0.142388, -0.106769, -0.098281, -0.132694, -0.01451, -0.130296, 0.267406, -0.382146, -0.390138, -0.382797, 0.111867, 0.118117, 0.115356, 0.055406, 0.288444, 0.290787, 0.108704, 0.109484, 0.108298, 0.103932, 0.10517, 0.111752, 0.109751, 0.107342, 0.11035, 0.110016, 0.110045, 0.114212, 0.107424, 0.110335, 0.110411]"
C=C1C=Cc2c(cc3oc(C)cc(=O)c3c2O)OC1,"[-0.359268, 0.122328, -0.155368, -0.1087, -0.185878, 0.292845, -0.383065, 0.289256, -0.196265, 0.370121, -0.424075, -0.413694, 0.471404, -0.520147, -0.280137, 0.326888, -0.428865, -0.220021, 0.021511, 0.144564, 0.140358, 0.112389, 0.087598, 0.159198, 0.143521, 0.143593, 0.142303, 0.159629, 0.380298, 0.089164, 0.078518]"
CC(=O)N1C2=C(O)N(C)C(=O)N(C)C2=Nc2ccccc21,"[-0.477142, 0.581765, -0.547747, -0.14798, -0.165685, 0.347475, -0.449474, -0.177621, -0.225571, 0.572259, -0.56422, -0.13809, -0.203902, 0.303862, -0.470811, 0.157682, -0.173071, -0.105282, -0.11345, -0.156926, 0.092848, 0.15148, 0.134458, 0.152986, 0.416862, 0.116502, 0.15314, 0.11953, 0.127434, 0.115107, 0.118129, 0.119178, 0.104451, 0.104024, 0.1278]"
O=c1[nH]cc(C(F)(F)F)c2sc(Br)cc12,"[-0.561725, 0.523982, -0.314987, 0.109212, -0.279078, 0.775494, -0.251067, -0.246343, -0.251212, 0.048811, 0.090723, 0.012601, -0.028653, -0.161029, -0.09047, 0.340946, 0.127109, 0.155684]"
Cc1ccc(C)c(Cc2ccc(C)cc2S(=O)O)c1,"[-0.370072, 0.151605, -0.173563, -0.15647, 0.089533, -0.366137, 0.056053, -0.21376, 0.112399, -0.137237, -0.139115, 0.160551, -0.376722, -0.163279, -0.13781, 0.747338, -0.589545, -0.613434, -0.213097, 0.114534, 0.115413, 0.114079, 0.105014, 0.099682, 0.117193, 0.117491, 0.114287, 0.099208, 0.105767, 0.105647, 0.109884, 0.120749, 0.118806, 0.120727, 0.114184, 0.431291, 0.108806]"
CCN1C[C@H]2CCC[C@]3(C1)C(=O)NC1(CCCCC1)N[C@H]23,"[-0.351646, 0.021134, -0.178964, -0.050589, -0.031574, -0.144686, -0.113183, -0.148127, -0.02727, -0.068027, 0.541333, -0.604015, -0.472882, 0.382435, -0.224403, -0.113011, -0.122382, -0.110598, -0.240202, -0.503097, 0.101962, 0.107749, 0.106507, 0.100163, 0.065373, 0.034853, 0.068718, 0.035268, 0.062583, 0.067533, 0.066894, 0.058094, 0.062859, 0.081626, 0.072915, 0.072362, 0.044485, 0.304943, 0.09154, 0.092898, 0.073005, 0.063785, 0.063854, 0.06365, 0.070729, 0.062806, 0.091517, 0.089596, 0.258382, 0.023106]"
COCC(C)(NC1CC1)c1nc(C(C)C)cs1,"[-0.137534, -0.231305, -0.012034, 0.213957, -0.398018, -0.478079, 0.141153, -0.273936, -0.272396, 0.146975, -0.3778, 0.192861, 0.080258, -0.360095, -0.359787, -0.308855, 0.015727, 0.079179, 0.094816, 0.077391, 0.071471, 0.073599, 0.126137, 0.124074, 0.127228, 0.26436, 0.064336, 0.114676, 0.108356, 0.116106, 0.110746, 0.06249, 0.10779, 0.104819, 0.104158, 0.105245, 0.104314, 0.108241, 0.169374]"
O=C(CC(=O)c1cccn1Cc1ccc(F)cc1)c1nnn[nH]1,"[-0.419838, 0.459655, -0.36893, 0.434844, -0.473323, -0.046629, -0.179201, -0.19789, -0.040589, 0.049487, -0.086472, 0.053921, -0.104396, -0.225774, 0.301026, -0.169421, -0.227714, -0.117438, 0.183734, -0.276971, -0.076434, -0.089643, -0.145853, 0.157396, 0.149186, 0.140866, 0.134542, 0.122495, 0.096094, 0.109015, 0.113009, 0.141615, 0.142069, 0.110928, 0.346637]"
CC(NC(=O)c1c(F)cccc1N(C)C)c1ccccc1,"[-0.392361, 0.17799, -0.440932, 0.564873, -0.557783, -0.279413, 0.293943, -0.149439, -0.281394, -0.042516, -0.240213, 0.191251, -0.085862, -0.215418, -0.223167, 0.042797, -0.13328, -0.091635, -0.112311, -0.100406, -0.145582, 0.12416, 0.118799, 0.115369, 0.070139, 0.299647, 0.139818, 0.110435, 0.112667, 0.110651, 0.10725, 0.089207, 0.110458, 0.09091, 0.104161, 0.107655, 0.103303, 0.102318, 0.102209, 0.101699]"
Nc1cncn1Cc1ccccc1Br,"[-0.689827, 0.259672, -0.189286, -0.40055, 0.069272, -0.069864, -0.051294, 0.030354, -0.129582, -0.094121, -0.080219, -0.136243, 0.060367, -0.101158, 0.298845, 0.326063, 0.132265, 0.107005, 0.097642, 0.09566, 0.115194, 0.110729, 0.114971, 0.124107]"
O=C1O[C@@H](c2cocc2)[C@@]2(C)[C@@]3(O[C@H]13)C(C)=CCC2,"[-0.52395, 0.585909, -0.284741, 0.132849, -0.031259, -0.032401, -0.127136, 0.025398, -0.244097, 0.059648, -0.380698, 0.158878, -0.277712, -0.069972, 0.057625, -0.37301, -0.141972, -0.113824, -0.170582, 0.0657, 0.124378, 0.117539, 0.15318, 0.121585, 0.116144, 0.114426, 0.125954, 0.120903, 0.122508, 0.117788, 0.104942, 0.084872, 0.090161, 0.09033, 0.080633]"
O=S(O)c1ccc2oc3ccc(S(=O)O)cc3c2c1,"[-0.591946, 0.748216, -0.629227, -0.097906, -0.072104, -0.187186, 0.227638, -0.199207, 0.224392, -0.184954, -0.071346, -0.101631, 0.747266, -0.591765, -0.635007, -0.10205, -0.030502, -0.033592, -0.108069, 0.437943, 0.12667, 0.148342, 0.146909, 0.126089, 0.444413, 0.128294, 0.130318]"
Cc1ocnc1C(=O)Nc1nc(Cc2ccc(F)cc2)n[nH]1,"[-0.41569, 0.297979, -0.187463, 0.222137, -0.392146, -0.092426, 0.552905, -0.512527, -0.444735, 0.482986, -0.53433, 0.345165, -0.237485, 0.099194, -0.116542, -0.22962, 0.293872, -0.173391, -0.231126, -0.122445, -0.354288, -0.225451, 0.153718, 0.148885, 0.149293, 0.128353, 0.325386, 0.121425, 0.114579, 0.114486, 0.139856, 0.140186, 0.111555, 0.327704]"
COC(=O)NCC1CC(F)CN1C(=O)c1scc2c1CCCC2,"[-0.115734, -0.307097, 0.710903, -0.597881, -0.468161, -0.015469, 0.104029, -0.271003, 0.259892, -0.230603, -0.11693, -0.199393, 0.508308, -0.531916, -0.18724, 0.086037, -0.264283, 0.06119, 0.030435, -0.149857, -0.122508, -0.122881, -0.15005, 0.106366, 0.097521, 0.098709, 0.306676, 0.073926, 0.097447, 0.073048, 0.117611, 0.106502, 0.044032, 0.088942, 0.092242, 0.15672, 0.082001, 0.089586, 0.071614, 0.074265, 0.074538, 0.072888, 0.085035, 0.080543]"
N#Cc1cnn(C2CCCOc3c(Cl)cccc32)c1N,"[-0.486889, 0.309116, -0.206908, -0.000932, -0.300863, 0.004577, 0.098546, -0.175663, -0.164078, 0.064213, -0.237387, 0.153969, 0.054898, -0.116666, -0.148051, -0.096268, -0.126859, -0.062659, 0.321689, -0.641158, 0.137634, 0.066789, 0.095655, 0.100829, 0.086434, 0.091582, 0.07797, 0.063201, 0.129018, 0.115304, 0.100461, 0.339574, 0.352921]"
Cc1nn(CCO)c(C)c1C1C=CC(NCc2cccc(Cl)c2)C1,"[-0.375551, 0.19214, -0.401573, 0.090358, -0.103749, 0.105143, -0.550537, 0.13139, -0.38876, -0.18031, 0.05768, -0.118426, -0.177022, 0.166544, -0.413401, -0.027249, 0.105096, -0.175244, -0.070839, -0.18012, 0.155877, -0.124012, -0.203913, -0.21106, 0.119268, 0.129394, 0.122926, 0.094027, 0.093662, 0.072789, 0.046435, 0.343224, 0.119474, 0.114133, 0.123503, 0.064749, 0.110351, 0.112589, 0.016, 0.247518, 0.065628, 0.083317, 0.107234, 0.108625, 0.124416, 0.110659, 0.086357, 0.081261]"
O=C(O)CCc1cc(-c2ccccn2)oc1C(F)(F)F,"[-0.563697, 0.703235, -0.565338, -0.274415, -0.135438, 0.07224, -0.284984, 0.173779, 0.174453, -0.169795, -0.035925, -0.151319, 0.099833, -0.346161, -0.135935, -0.079328, 0.752652, -0.231019, -0.249795, -0.253982, 0.424847, 0.13088, 0.128911, 0.105533, 0.096248, 0.16565, 0.126465, 0.113507, 0.120035, 0.088861]"
Cc1cccc2sc(=NC(=O)c3ccn(C)n3)n(C)c12,"[-0.368647, 0.091727, -0.161195, -0.105463, -0.12898, -0.03062, 0.002783, 0.312116, -0.544031, 0.545779, -0.522054, 0.032974, -0.237791, -0.102168, 0.234849, -0.257134, -0.320267, -0.021835, -0.204596, 0.062805, 0.119107, 0.118166, 0.123822, 0.107863, 0.111913, 0.12276, 0.142769, 0.136472, 0.122365, 0.138458, 0.122901, 0.123245, 0.115424, 0.116481]"
O=c1nc[nH]c(Cl)c1I,"[-0.515208, 0.568892, -0.454861, 0.294851, -0.32643, 0.286838, -0.061814, -0.23666, -0.008926, 0.106644, 0.346674]"
FC(F)(F)C1(O)N(C(=O)c2n(C)nc(C)c2)N=C(C)C1,"[-0.232266, 0.653654, -0.221415, -0.235445, 0.265186, -0.545899, -0.131726, 0.462717, -0.51526, -0.035237, 0.222451, -0.251893, -0.364809, 0.242786, -0.380535, -0.292139, -0.265765, 0.312912, -0.407538, -0.296309, 0.394474, 0.128848, 0.126061, 0.123909, 0.127253, 0.129067, 0.127144, 0.143894, 0.143109, 0.137744, 0.141216, 0.137803, 0.156009]"
C[C@]1(CSC2=NCCS2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,"[-0.396789, 0.041788, -0.199775, -0.022959, 0.164615, -0.381042, 0.049199, -0.145814, -0.104065, -0.0591, 0.655618, -0.52944, -0.536027, -0.233991, 0.538694, -0.46994, -0.306002, -0.037465, 1.018561, -0.549166, -0.553079, 0.144703, 0.140811, 0.140115, 0.13258, 0.127542, 0.079554, 0.080115, 0.107545, 0.107731, 0.122606, 0.428826, 0.157062, 0.15886, 0.12813]"
CCOC(=O)c1cccc2nc(C(C)(C)N)n(CC#N)c12,"[-0.36711, 0.125285, -0.280091, 0.575157, -0.530375, -0.134765, -0.10317, -0.110825, -0.131103, 0.147957, -0.46863, 0.233327, 0.323517, -0.406629, -0.404404, -0.710297, -0.080212, -0.075952, 0.307222, -0.434233, 0.074595, 0.118521, 0.118951, 0.115816, 0.064511, 0.067994, 0.115081, 0.113231, 0.126338, 0.130584, 0.127926, 0.113338, 0.117245, 0.127434, 0.130775, 0.292535, 0.292527, 0.127274, 0.150655]"
CC1(C)[C@H]2CC[C@]1(C)[C@](CN)(N1CCCCC1)C2,"[-0.378901, 0.157028, -0.373762, -0.028711, -0.151059, -0.187846, 0.079624, -0.374867, 0.135263, -0.013209, -0.683342, -0.223297, -0.036009, -0.144252, -0.12173, -0.142324, -0.032664, -0.235285, 0.10613, 0.106442, 0.10798, 0.107676, 0.105147, 0.105511, 0.060392, 0.065434, 0.070128, 0.074468, 0.069136, 0.10241, 0.108708, 0.108351, 0.062674, 0.061681, 0.267613, 0.276936, 0.038707, 0.068872, 0.069715, 0.073408, 0.065141, 0.06509, 0.066709, 0.073476, 0.069258, 0.042983, 0.067952, 0.087212]"
Nc1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1O,"[-0.656732, 0.19183, -0.206752, -0.119576, -0.139898, -0.177723, 0.477475, -0.560037, -0.159591, -0.044406, -0.044216, -0.186207, 0.18738, -0.211544, -0.077011, -0.148593, -0.079048, -0.22008, -0.047116, -0.045544, 0.207779, -0.481946, 0.316364, 0.331527, 0.11932, 0.106203, 0.102042, 0.079691, 0.093048, 0.067097, 0.094195, 0.11254, 0.100031, 0.101622, 0.102907, 0.106536, 0.08954, 0.066945, 0.074042, 0.095403, 0.382504]"
CSc1[nH]nc(N)c1C(=O)NCc1ccco1,"[-0.351682, -0.061239, 0.115013, -0.130054, -0.389003, 0.389336, -0.670763, -0.314358, 0.558912, -0.565861, -0.408541, -0.035237, 0.187835, -0.25693, -0.203974, 0.017244, -0.156816, 0.137692, 0.136395, 0.15344, 0.316386, 0.331651, 0.342523, 0.255989, 0.085286, 0.113539, 0.147808, 0.140524, 0.114885]"
CCN(C(C(=O)N1CCNCC1)c1cccnc1)C(C)(C)C,"[-0.358767, 0.021457, -0.243986, -0.045205, 0.43561, -0.541724, -0.176843, -0.045882, -0.012959, -0.442526, 0.005948, -0.043649, 0.028637, -0.077667, -0.143973, 0.087738, -0.343754, 0.047031, 0.337156, -0.39858, -0.407849, -0.415872, 0.098433, 0.099203, 0.097784, 0.062954, 0.060409, 0.066519, 0.070682, 0.090183, 0.062556, 0.083568, 0.242637, 0.052721, 0.065688, 0.070087, 0.083877, 0.114499, 0.118118, 0.084582, 0.089874, 0.112987, 0.113335, 0.11319, 0.113658, 0.106077, 0.121029, 0.119709, 0.112693, 0.108603]"
FC(F)(F)c1cnc(N2CC=C(N3CCOCC3)CC2)c(Cl)c1,"[-0.25305, 0.777197, -0.256462, -0.265537, -0.22636, 0.113867, -0.376079, 0.28351, -0.123569, 0.01455, -0.325201, 0.161465, -0.177504, -0.069115, 0.046069, -0.30909, 0.045794, -0.065189, -0.21543, -0.020361, 0.007279, -0.084873, -0.089138, 0.096639, 0.087052, 0.066303, 0.111947, 0.06634, 0.094014, 0.052265, 0.071678, 0.052855, 0.077033, 0.062933, 0.082024, 0.105988, 0.079426, 0.081027, 0.084756, 0.134944]"
CCN(CC)CCOc1ncnc2c1oc1ccccc21,"[-0.354052, 0.016406, -0.207246, 0.014425, -0.353437, -0.056695, 0.034432, -0.226224, 0.366179, -0.454118, 0.259967, -0.408813, 0.157275, 0.013274, -0.167047, 0.221544, -0.200043, -0.063968, -0.123896, -0.081662, -0.077825, 0.105199, 0.109602, 0.105937, 0.062425, 0.037869, 0.037473, 0.063313, 0.10966, 0.106261, 0.104385, 0.073859, 0.072845, 0.071661, 0.073229, 0.081753, 0.140179, 0.108696, 0.10891, 0.118271]"
CC(=O)OCCN(C(C)=O)c1nc2ccccc2n1C,"[-0.500352, 0.683057, -0.548896, -0.297216, 0.041771, -0.060009, -0.228844, 0.593097, -0.486044, -0.541744, 0.377405, -0.51846, 0.157505, -0.160701, -0.122204, -0.109916, -0.1808, 0.08053, -0.074504, -0.206502, 0.160366, 0.152422, 0.164425, 0.090927, 0.071566, 0.10064, 0.095821, 0.151895, 0.159995, 0.15495, 0.119717, 0.10431, 0.104986, 0.114599, 0.121572, 0.117099, 0.117539]"
COC(=O)C1=C(C)NC(=O)C1(Nc1ccccn1)C(F)(F)F,"[-0.12943, -0.242199, 0.584878, -0.54033, -0.342483, 0.366895, -0.411041, -0.422185, 0.539753, -0.453189, -0.00717, -0.422609, 0.379678, -0.244842, -0.025906, -0.20122, 0.10287, -0.372548, 0.723702, -0.227094, -0.247467, -0.246785, 0.109098, 0.105917, 0.102172, 0.151714, 0.138309, 0.153136, 0.350249, 0.288534, 0.129999, 0.106729, 0.11495, 0.087917]"
CCCN=C(N)N[C@@H](C)c1cccc(NC(C)=O)c1,"[-0.324974, -0.103481, 0.0478, -0.554267, 0.568861, -0.739234, -0.511055, 0.176049, -0.402424, 0.072348, -0.169255, -0.067986, -0.197751, 0.239239, -0.458829, 0.641802, -0.4799, -0.594691, -0.2391, 0.095014, 0.098925, 0.101138, 0.067853, 0.072912, 0.060922, 0.037748, 0.32745, 0.321414, 0.271551, 0.049267, 0.116459, 0.12222, 0.115905, 0.110272, 0.107516, 0.122195, 0.321825, 0.155147, 0.141989, 0.155727, 0.123405]"
Cn1c(=O)c2nc(CCN3CCNCC3)n(C)c2n(C)c1=O,"[-0.202591, -0.198564, 0.475489, -0.521042, -0.104609, -0.422252, 0.292381, -0.237907, -0.015886, -0.182433, -0.058088, -0.003253, -0.435445, -0.010825, -0.061437, -0.057886, -0.218875, 0.175794, -0.136071, -0.210208, 0.56876, -0.570513, 0.113168, 0.127028, 0.112297, 0.102227, 0.11767, 0.067893, 0.071845, 0.068366, 0.044962, 0.067659, 0.070489, 0.209467, 0.0632, 0.062291, 0.070993, 0.041673, 0.125032, 0.121917, 0.11242, 0.13683, 0.118286, 0.109751]"
CC(C)(N)c1nncn1-c1cccc(Br)c1,"[-0.405717, 0.335784, -0.399183, -0.71312, 0.176069, -0.306288, -0.271325, 0.060975, -0.064701, 0.191221, -0.176942, -0.043619, -0.146824, 0.133036, -0.116606, -0.215304, 0.121831, 0.127983, 0.11339, 0.127652, 0.112949, 0.126595, 0.291293, 0.292984, 0.136417, 0.131244, 0.11771, 0.129723, 0.132773]"
CCC(C)C(=O)Nc1nc2cc(Cl)ccc2n1C,"[-0.323284, -0.090275, -0.058911, -0.346665, 0.553666, -0.523816, -0.485797, 0.445676, -0.53975, 0.17997, -0.231836, 0.147882, -0.154003, -0.172037, -0.154967, 0.070308, -0.072072, -0.201682, 0.100723, 0.105837, 0.09891, 0.071532, 0.080133, 0.075051, 0.11009, 0.111909, 0.113247, 0.33753, 0.146837, 0.125104, 0.123368, 0.116556, 0.11958, 0.121187]"
CSc1cccc(OC2CC2)c1NS(C)(=O)=O,"[-0.349976, -0.069591, -0.001619, -0.15917, -0.064889, -0.229437, 0.197623, -0.236429, 0.161582, -0.265983, -0.269321, 0.102087, -0.558431, 1.282968, -0.53147, -0.588087, -0.615975, 0.13333, 0.129335, 0.148837, 0.111937, 0.109596, 0.123047, 0.071054, 0.129981, 0.121209, 0.12238, 0.131679, 0.305891, 0.189843, 0.176118, 0.191882]"
FC(F)(F)c1cc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=C[C@H]3C2)ccc1,"[-0.257398, 0.764495, -0.254281, -0.249236, -0.115981, -0.158893, 0.20566, -0.253872, 0.523034, -0.486, -0.160924, -0.161969, 0.520115, -0.491266, 0.023572, -0.147033, -0.142854, 0.025133, -0.203905, -0.150669, -0.068903, -0.090791, 0.13544, 0.117584, 0.118462, 0.08349, 0.118998, 0.11855, 0.083667, 0.101556, 0.086171, 0.13304, 0.117289, 0.117719]"
Cc1nc(C(=O)OCC2Cc3cc(F)ccc3O2)c2n1CCCC2,"[-0.419197, 0.330427, -0.461382, -0.091187, 0.565021, -0.549456, -0.263528, -0.00688, 0.183048, -0.222485, 0.032766, -0.265262, 0.268993, -0.17468, -0.227342, -0.186254, 0.192005, -0.286401, 0.127567, -0.074813, -0.015816, -0.151758, -0.118946, -0.17863, 0.135383, 0.151432, 0.135033, 0.084967, 0.086854, 0.063778, 0.108281, 0.112828, 0.146286, 0.136837, 0.132683, 0.08281, 0.076784, 0.084819, 0.090413, 0.076657, 0.082662, 0.09878, 0.106903]"
CCn1nc(C2CC2)nc1C1CCc2ccccc2C1,"[-0.356277, 0.007845, 0.092618, -0.42446, 0.32091, -0.075575, -0.216984, -0.216811, -0.522946, 0.241373, -0.033813, -0.152282, -0.160756, 0.055165, -0.158317, -0.109851, -0.108565, -0.15718, 0.060703, -0.192158, 0.119106, 0.118496, 0.109251, 0.077188, 0.093608, 0.103133, 0.115737, 0.112477, 0.111941, 0.115288, 0.092848, 0.085332, 0.077903, 0.088841, 0.086232, 0.105467, 0.103241, 0.102287, 0.107397, 0.098469, 0.083119]"
CN(CCc1ccncc1)c1ncccc1C1=NCCCN1,"[-0.219496, -0.102486, -0.022525, -0.20152, 0.161583, -0.213242, 0.095767, -0.364409, 0.092998, -0.203221, 0.295334, -0.405649, 0.105675, -0.209984, -0.057792, -0.152939, 0.372225, -0.49846, 0.037542, -0.182841, 0.035564, -0.413389, 0.107635, 0.109744, 0.082603, 0.06831, 0.075506, 0.092491, 0.096678, 0.120848, 0.083869, 0.084735, 0.124903, 0.081637, 0.113865, 0.114073, 0.062893, 0.063257, 0.083008, 0.085652, 0.05604, 0.066129, 0.277388]"
Cc1nccn1-c1c2c(c(C#N)c3nc4ccccc4n13)CCC2,"[-0.419962, 0.347068, -0.444825, -0.036378, -0.113685, -0.102861, 0.224431, -0.070329, 0.109483, -0.10862, 0.308025, -0.435271, 0.28792, -0.483554, 0.170282, -0.157626, -0.095324, -0.101449, -0.161446, 0.076978, -0.093153, -0.170019, -0.103854, -0.140404, 0.157959, 0.138713, 0.137925, 0.125116, 0.138117, 0.12788, 0.10947, 0.112106, 0.109673, 0.106964, 0.106644, 0.080375, 0.079645, 0.094235, 0.089753]"
O=C(OCc1ccccc1)N[C@H](C(=O)N(N(C#N)C)C)[C@H](CC)C,"[-0.594161, 0.714776, -0.314231, 0.034693, 0.068856, -0.140331, -0.09196, -0.110025, -0.093247, -0.155871, -0.476019, 0.022741, 0.435379, -0.498409, -0.065035, -0.013514, 0.34972, -0.496115, -0.254414, -0.258987, 0.041615, -0.104465, -0.324158, -0.367542, 0.083447, 0.081836, 0.11287, 0.105513, 0.105063, 0.104891, 0.109401, 0.322296, 0.087069, 0.128665, 0.124721, 0.122382, 0.129846, 0.120956, 0.11537, 0.062831, 0.073779, 0.067212, 0.101654, 0.097995, 0.100531, 0.105643, 0.111091, 0.115644]"
COC(CNS(=O)(=O)c1ccc(C(F)F)cc1)OC,"[-0.129032, -0.293725, 0.322502, -0.052012, -0.540134, 1.164228, -0.585639, -0.576883, -0.103562, -0.070705, -0.104949, -0.014896, 0.423211, -0.224973, -0.224483, -0.105364, -0.071603, -0.29725, -0.126487, 0.104343, 0.083731, 0.077452, 0.025257, 0.09238, 0.092345, 0.314752, 0.128971, 0.124894, 0.044755, 0.124764, 0.125255, 0.081955, 0.086929, 0.103974]"
Cc1c(C2(C(=O)N3CCNCC3)CC2)c2ccccc2n1C,"[-0.387038, 0.1518, -0.159609, 0.031338, 0.464261, -0.56025, -0.182585, -0.049437, -0.008259, -0.43084, -0.005012, -0.062477, -0.235982, -0.234542, -0.026947, -0.130455, -0.129532, -0.111855, -0.191162, 0.101397, -0.035462, -0.21338, 0.124802, 0.123045, 0.146079, 0.089074, 0.069912, 0.059119, 0.070465, 0.211555, 0.063853, 0.072541, 0.072231, 0.064837, 0.120604, 0.119499, 0.12321, 0.119508, 0.098342, 0.099294, 0.101241, 0.111821, 0.111846, 0.107859, 0.12529]"
O=C(OC)C1=C[C@@]2(C)OO[C@]1(C)O[C@H]2c1ccccc1,"[-0.505232, 0.592363, -0.256028, -0.126622, -0.185383, -0.118653, 0.24285, -0.406181, -0.171888, -0.210509, 0.448461, -0.438147, -0.342318, 0.079647, 0.046036, -0.141906, -0.09513, -0.106925, -0.095984, -0.126611, 0.111606, 0.102467, 0.103082, 0.143339, 0.14262, 0.138104, 0.135746, 0.15241, 0.143115, 0.144498, 0.07628, 0.106951, 0.104675, 0.104433, 0.106422, 0.102411]"
O=C1C(N2CC2)=C(CCC)C(=O)C(N2CC2)=C1CCC,"[-0.414442, 0.37857, 0.032596, -0.154744, -0.126467, -0.121199, -0.098239, -0.142418, -0.067529, -0.325502, 0.371419, -0.432181, 0.055161, -0.186631, -0.128634, -0.123877, -0.088146, -0.14542, -0.075414, -0.325863, 0.116043, 0.114834, 0.108288, 0.113141, 0.084174, 0.093056, 0.073059, 0.057132, 0.099343, 0.103501, 0.099433, 0.112096, 0.112231, 0.110834, 0.112578, 0.076113, 0.090779, 0.077704, 0.063874, 0.101245, 0.096491, 0.103012]"
O=C(O)[C@H]1CC(=O)N(CCC=Cc2ccc(Cl)s2)C1,"[-0.558121, 0.667595, -0.553257, -0.105158, -0.27684, 0.517466, -0.583259, -0.158104, -0.009696, -0.155534, -0.057751, -0.16398, 0.055451, -0.159875, -0.186394, 0.046478, -0.074727, 0.031901, -0.046523, 0.432304, 0.114711, 0.128119, 0.127108, 0.070761, 0.085675, 0.079599, 0.096849, 0.099306, 0.109432, 0.134106, 0.143066, 0.078704, 0.070589]"
Cn1ccnc1-c1c(N)oc(-c2ccccc2)c1C(=O)O,"[-0.223815, 0.046714, -0.144338, -0.057301, -0.49493, 0.264581, -0.247446, 0.421144, -0.659867, -0.208529, 0.163921, 0.016711, -0.131399, -0.102102, -0.107448, -0.101818, -0.122592, -0.207996, 0.683444, -0.555147, -0.545381, 0.118699, 0.116632, 0.121056, 0.137699, 0.118199, 0.349684, 0.361773, 0.112325, 0.113425, 0.109838, 0.11352, 0.109413, 0.431331]"
O=C1C(=C(C)C)[C@@H]2C(=O)[C@@H](C)CC[C@]2(O)[C@H](C)C1,"[-0.47877, 0.465196, -0.164622, 0.233147, -0.386813, -0.383579, -0.173467, 0.457553, -0.463898, -0.045321, -0.349613, -0.141249, -0.231406, 0.297376, -0.586865, -0.003642, -0.359772, -0.290669, 0.12167, 0.11258, 0.138882, 0.128325, 0.109987, 0.123373, 0.119231, 0.085999, 0.112523, 0.105481, 0.108221, 0.077438, 0.080833, 0.09342, 0.094172, 0.377593, 0.064507, 0.09976, 0.112488, 0.107053, 0.117596, 0.115281]"
CSc1ncnc(Nc2cnn(Cc3cccc(F)c3)c2)c1C#N,"[-0.347294, -0.005638, 0.223479, -0.416891, 0.297574, -0.423734, 0.405227, -0.324482, 0.135531, -0.109454, -0.314135, 0.184483, -0.095607, 0.106682, -0.182371, -0.051101, -0.238698, 0.313345, -0.164511, -0.273417, -0.205089, -0.210587, 0.290544, -0.439388, 0.142517, 0.141999, 0.161029, 0.089895, 0.310779, 0.127367, 0.101632, 0.115581, 0.11108, 0.108876, 0.14189, 0.142576, 0.150308]"
O=C(OC)[C@H](N=Cc1ccc(O)cc1)Cc1ccccc1,"[-0.516136, 0.571956, -0.256068, -0.124694, 0.014761, -0.348029, 0.107997, 0.003335, -0.099528, -0.223678, 0.339839, -0.506792, -0.257372, -0.068889, -0.215994, 0.111868, -0.157812, -0.097451, -0.111986, -0.090902, -0.146679, 0.101634, 0.110339, 0.103644, 0.071712, 0.067031, 0.106233, 0.132434, 0.410888, 0.131649, 0.107704, 0.104449, 0.101497, 0.108323, 0.102558, 0.101873, 0.100273, 0.110014]"
COc1ccc(OC)c2c1CC1(CCCC1)NC2=O,"[-0.133289, -0.202309, 0.185117, -0.20048, -0.197887, 0.231748, -0.249892, -0.133812, -0.181419, 0.013242, -0.237806, 0.279473, -0.206764, -0.110315, -0.113713, -0.201908, -0.483888, 0.557077, -0.568547, 0.095791, 0.096527, 0.108969, 0.121893, 0.134737, 0.095868, 0.077194, 0.102661, 0.102836, 0.108352, 0.082639, 0.085287, 0.061831, 0.066124, 0.064243, 0.067851, 0.086162, 0.085713, 0.310696]"
O=C(N1CCCCC1)C1(C(F)(F)F)CCN(Cc2ccccc2)C1,"[-0.553261, 0.44914, -0.162937, -0.02691, -0.144581, -0.12019, -0.148685, -0.007713, -0.143545, 0.735657, -0.251608, -0.22815, -0.247764, -0.175062, -0.02149, -0.196625, -0.070455, 0.084029, -0.161398, -0.094989, -0.114754, -0.094294, -0.141136, -0.058806, 0.071308, 0.072636, 0.075503, 0.083511, 0.068375, 0.06828, 0.087402, 0.077484, 0.069685, 0.081125, 0.105228, 0.098563, 0.070937, 0.05321, 0.086179, 0.056718, 0.104365, 0.100194, 0.101492, 0.100495, 0.103232, 0.083382, 0.076222]"
CCOC1(C(F)(F)F)N=C(O)N(Cc2ccc(OC)cc2)C1=O,"[-0.360392, 0.13024, -0.276719, 0.126492, 0.691844, -0.237681, -0.225573, -0.23449, -0.630095, 0.599579, -0.45375, -0.244244, -0.033768, 0.028564, -0.112867, -0.243348, 0.264469, -0.216275, -0.131317, -0.210193, -0.114188, 0.452142, -0.439893, 0.111946, 0.109264, 0.117172, 0.052494, 0.064043, 0.440752, 0.097604, 0.106206, 0.106034, 0.120712, 0.110696, 0.09615, 0.095203, 0.129385, 0.113803]"
Ic1ccccc1Cn1cncn1,"[-0.072169, 0.011988, -0.115563, -0.074254, -0.090725, -0.130467, 0.040339, -0.088194, 0.142434, 0.087991, -0.430588, 0.145483, -0.354491, 0.119193, 0.111925, 0.111217, 0.115133, 0.10613, 0.113031, 0.128187, 0.123399]"
CN(C)c1ncc2n1CCN(Cc1ccccc1)C2,"[-0.21622, -0.181515, -0.208695, 0.336147, -0.479142, -0.119782, 0.072379, -0.095572, -0.03349, -0.054075, -0.192897, -0.073401, 0.083179, -0.137355, -0.095646, -0.112347, -0.09379, -0.157642, -0.067636, 0.101437, 0.101848, 0.089398, 0.10485, 0.099278, 0.086887, 0.12059, 0.082358, 0.089291, 0.084988, 0.059879, 0.084034, 0.057103, 0.10182, 0.10356, 0.102448, 0.10257, 0.106108, 0.088415, 0.060637]"
C=Cc1cc2c(c(OC)c1[C@@H](N)C(=O)O)OCO2,"[-0.316347, -0.059371, 0.084243, -0.283044, 0.177714, 0.017519, 0.121386, -0.186613, -0.125933, -0.106439, 0.054877, -0.665625, 0.646479, -0.553176, -0.541412, -0.250992, 0.225092, -0.252172, 0.130342, 0.130925, 0.088438, 0.138822, 0.096913, 0.104966, 0.10153, 0.076595, 0.285474, 0.292747, 0.418938, 0.073648, 0.074477]"
Clc1ccc(S(=O)(=O)NC(C(CC)CC)CO)cc1,"[-0.122126, 0.172015, -0.15255, -0.05376, -0.114655, 1.158131, -0.57799, -0.578259, -0.59189, 0.119024, -0.020382, -0.102723, -0.328252, -0.10948, -0.324511, 0.042775, -0.526902, -0.0512, -0.151267, 0.14068, 0.122529, 0.324492, 0.047584, 0.05511, 0.068011, 0.061387, 0.104018, 0.088922, 0.102304, 0.076055, 0.064713, 0.097356, 0.096621, 0.099455, 0.072611, 0.057604, 0.367957, 0.125955, 0.140636]"
CC(=O)Nc1nnc(SC(C#N)C2CCCCC2)s1,"[-0.485202, 0.655102, -0.54835, -0.406307, 0.291728, -0.289894, -0.200562, 0.074892, -0.015449, -0.045041, 0.28594, -0.440625, 0.017849, -0.159007, -0.121543, -0.127591, -0.121227, -0.162497, 0.02272, 0.166838, 0.15822, 0.161465, 0.342577, 0.128893, 0.073723, 0.081193, 0.084693, 0.072217, 0.073196, 0.069011, 0.067269, 0.071476, 0.072902, 0.083555, 0.067834]"
Cc1occc1C(=O)Cc1nc2ccsc2c(=O)[nH]1,"[-0.424631, 0.31648, -0.158308, 0.02487, -0.216523, -0.204643, 0.494912, -0.478481, -0.364739, 0.441818, -0.459591, 0.244838, -0.189909, -0.145963, 0.128439, -0.238107, 0.556497, -0.557884, -0.403814, 0.145637, 0.133498, 0.150986, 0.123993, 0.15738, 0.134892, 0.153257, 0.149344, 0.159683, 0.32607]"
Nc1ncc2c(n1)Oc1cc3c(cc1=N2)Oc1nc(N)[nH]c(=O)c1N=3,"[-0.657844, 0.607228, -0.490803, 0.112853, -0.007933, 0.388793, -0.546371, -0.176873, 0.19174, -0.274046, 0.176731, 0.19728, -0.284435, 0.192003, -0.360866, -0.165941, 0.39922, -0.584911, 0.633481, -0.673547, -0.47283, 0.530705, -0.546136, -0.130794, -0.304937, 0.361063, 0.3551, 0.108137, 0.162805, 0.16155, 0.368376, 0.378662, 0.352538]"
CC1CCCC(NC(=O)Cn2nnc(COc3ccccc3)n2)C1,"[-0.366416, 0.086269, -0.160528, -0.122902, -0.182763, 0.165315, -0.454329, 0.556974, -0.558062, -0.20506, 0.270581, -0.117978, -0.282462, 0.268043, 0.001458, -0.237447, 0.265485, -0.214646, -0.072981, -0.142358, -0.067067, -0.24929, -0.325804, -0.232482, 0.102016, 0.103098, 0.105331, 0.04477, 0.07258, 0.072135, 0.072468, 0.070055, 0.082294, 0.087245, 0.04874, 0.308152, 0.153841, 0.130521, 0.099822, 0.09449, 0.130645, 0.104543, 0.102247, 0.103374, 0.118187, 0.09074, 0.081155]"
CC(C)(C)OC(=O)Nc1ccc(N2CCCC2)nc1F,"[-0.424386, 0.456246, -0.43617, -0.438734, -0.377952, 0.733118, -0.581427, -0.461858, 0.043043, -0.086977, -0.273323, 0.342273, -0.141173, -0.01696, -0.134625, -0.136911, -0.014652, -0.508962, 0.361142, -0.161831, 0.122331, 0.121561, 0.121061, 0.125629, 0.126243, 0.121561, 0.124253, 0.127217, 0.123116, 0.320563, 0.135825, 0.125336, 0.057596, 0.066395, 0.075522, 0.080072, 0.082631, 0.074612, 0.067486, 0.061108]"
Clc1c(Cl)cc2nc(C(C)C)c(S(=O)(=O)C)nc2c1,"[-0.082361, 0.10613, 0.113527, -0.07849, -0.201739, 0.188061, -0.344172, 0.219478, 0.063472, -0.35965, -0.364205, 0.005069, 1.134462, -0.582537, -0.582695, -0.522351, -0.286906, 0.173854, -0.194354, 0.153888, 0.066095, 0.110401, 0.110788, 0.11046, 0.105132, 0.114416, 0.113547, 0.180997, 0.178876, 0.19936, 0.151449]"
O=C1N(N=Cc2occc2)[C@@H](c2occc2)Nc2c1cccc2,"[-0.508264, 0.458049, -0.079715, -0.174744, -0.026922, 0.169788, -0.143185, 0.039918, -0.204456, -0.224747, 0.177043, 0.141062, -0.154465, 0.032159, -0.195508, -0.220951, -0.444628, 0.238534, -0.163758, -0.06965, -0.138632, -0.059608, -0.203714, 0.115949, 0.115323, 0.142697, 0.151227, 0.068739, 0.115678, 0.142539, 0.151311, 0.296136, 0.11383, 0.109362, 0.107581, 0.126022]"
O=C1CC(c2ccccc2Cl)c2snc(C(=O)O)c2N1,"[-0.551483, 0.585928, -0.291028, 0.024924, 0.000623, -0.134729, -0.096411, -0.077009, -0.154051, 0.09755, -0.080606, -0.119302, 0.23441, -0.364946, 0.002394, 0.628621, -0.498855, -0.510138, 0.137997, -0.413999, 0.133648, 0.14253, 0.092641, 0.115828, 0.11064, 0.114001, 0.127858, 0.414105, 0.328858]"
O=C1c2ccccc2S(=O)(=O)N1Cc1nc2ccsc2c(=O)[nH]1,"[-0.487173, 0.495228, -0.051103, -0.060731, -0.069177, -0.060926, -0.065695, -0.117311, 1.146573, -0.52882, -0.520631, -0.328947, -0.085365, 0.394167, -0.459818, 0.244612, -0.18265, -0.145139, 0.129218, -0.233325, 0.556443, -0.559064, -0.396737, 0.126944, 0.122528, 0.123033, 0.13423, 0.12786, 0.127748, 0.14734, 0.159808, 0.316879]"
CCOC(=O)c1nc2sc(C3CCCO3)nn2c1CO,"[-0.3658, 0.119821, -0.257045, 0.564194, -0.525259, -0.053631, -0.403691, 0.190973, 0.04432, 0.116608, 0.165656, -0.18281, -0.152589, 0.074306, -0.308744, -0.245911, 0.08903, 0.058633, 0.082039, -0.556336, 0.116328, 0.11766, 0.118394, 0.069598, 0.06631, 0.079155, 0.097462, 0.098462, 0.091971, 0.083167, 0.062126, 0.04689, 0.084938, 0.060797, 0.352978]"
Cn1c(=O)c(-c2ccc3ccccc3n2)c(C#N)c2ccccc12,"[-0.223689, -0.067376, 0.454567, -0.534511, -0.112083, 0.243233, -0.169625, -0.076223, 0.030225, -0.13592, -0.095662, -0.081198, -0.161967, 0.206939, -0.38729, 0.036197, 0.286147, -0.406994, -0.027825, -0.104523, -0.112687, -0.056163, -0.195827, 0.156468, 0.135532, 0.118129, 0.11846, 0.125894, 0.118881, 0.11141, 0.109605, 0.109405, 0.12393, 0.114672, 0.115347, 0.11452, 0.120002]"
Cc1cc(C)c(C(=O)Nc2cccnc2)c(CC(C)(C)C(=O)O)c1,"[-0.377722, 0.17978, -0.239443, 0.154783, -0.378617, -0.191879, 0.559743, -0.502191, -0.421866, 0.208067, -0.157865, -0.1294, 0.061666, -0.326422, -0.007953, 0.109227, -0.221765, 0.105468, -0.367241, -0.377397, 0.641063, -0.556589, -0.537394, -0.230338, 0.121292, 0.117351, 0.12098, 0.112822, 0.124097, 0.124269, 0.118305, 0.304716, 0.125932, 0.120041, 0.084269, 0.106221, 0.100495, 0.086861, 0.117431, 0.115777, 0.124169, 0.120893, 0.115633, 0.110183, 0.415677, 0.11687]"
O1C2(C)C1CCC1(C)OC1CC(C)(C)C1OC1C2,"[-0.355514, 0.285306, -0.423118, 0.068054, -0.16433, -0.193742, 0.274561, -0.422865, -0.344395, 0.083416, -0.22148, 0.196647, -0.384819, -0.38658, 0.033696, -0.321436, 0.112872, -0.250019, 0.128351, 0.124201, 0.123401, 0.067736, 0.078468, 0.097064, 0.07511, 0.091276, 0.12559, 0.122028, 0.122402, 0.065549, 0.092914, 0.088433, 0.098506, 0.1139, 0.11578, 0.111589, 0.11357, 0.1065, 0.076575, 0.063032, 0.103808, 0.107964]"
OCC1CN(c2ccccc2)C(c2ccccc2F)O1,"[-0.544033, 0.04009, 0.152882, -0.083681, -0.205521, 0.196681, -0.214925, -0.074395, -0.150596, -0.076774, -0.216445, 0.263157, -0.122487, -0.098614, -0.122872, -0.06417, -0.231274, 0.265492, -0.153225, -0.337586, 0.365372, 0.079615, 0.051402, 0.064881, 0.083229, 0.084807, 0.107662, 0.103988, 0.101315, 0.104027, 0.109656, 0.054866, 0.108368, 0.10898, 0.108725, 0.1414]"
CC(C)(C)Nc1nc(C2(c3ccccc3)CC2)no1,"[-0.425072, 0.412389, -0.41594, -0.42762, -0.457859, 0.544031, -0.587315, 0.31832, 0.047461, 0.067619, -0.137094, -0.097673, -0.108773, -0.095345, -0.143538, -0.241397, -0.235439, -0.33013, -0.119447, 0.12041, 0.118337, 0.123016, 0.119368, 0.129784, 0.120429, 0.1189, 0.124804, 0.119284, 0.323177, 0.107602, 0.103631, 0.102171, 0.10336, 0.108228, 0.121571, 0.122897, 0.122693, 0.123159]"
O=C(Nc1ccccc1)n1c(O)cc(=O)n1-c1ccccc1,"[-0.506295, 0.627865, -0.444934, 0.255956, -0.19852, -0.077317, -0.124628, -0.079262, -0.211839, -0.1994, 0.439908, -0.462823, -0.507706, 0.519673, -0.51645, -0.126206, 0.171571, -0.182082, -0.082611, -0.121692, -0.082894, -0.168637, 0.307285, 0.13285, 0.108489, 0.102862, 0.106573, 0.122928, 0.440392, 0.199559, 0.111753, 0.106681, 0.10348, 0.106886, 0.128586]"
CCOc1ccc(C(=O)CC2=C(O)CC(C)(C)CC2=O)cc1,"[-0.36643, 0.118504, -0.243656, 0.279688, -0.247851, -0.063172, -0.087745, 0.461004, -0.480768, -0.256429, -0.198142, 0.33759, -0.47095, -0.298749, 0.258309, -0.38789, -0.388361, -0.314132, 0.459075, -0.509819, -0.063595, -0.216204, 0.117679, 0.115965, 0.11573, 0.058852, 0.05982, 0.118397, 0.106924, 0.115792, 0.115134, 0.402901, 0.109205, 0.11772, 0.112284, 0.108493, 0.108663, 0.115568, 0.103975, 0.110477, 0.117008, 0.108964, 0.10882, 0.131352]"
CC(C)(C)OC(=O)NC1CCC(N)C2(CCC2)C1,"[-0.423417, 0.451506, -0.437588, -0.436448, -0.354839, 0.729335, -0.632035, -0.515384, 0.179922, -0.18717, -0.174913, 0.171159, -0.708416, 0.110164, -0.201868, -0.131689, -0.186138, -0.230566, 0.120802, 0.120758, 0.120266, 0.121741, 0.128644, 0.123969, 0.120547, 0.123668, 0.127792, 0.310014, 0.050264, 0.080911, 0.074834, 0.077966, 0.074561, 0.017089, 0.283081, 0.275858, 0.081444, 0.073889, 0.073075, 0.069629, 0.07722, 0.079276, 0.082265, 0.088824]"
N#CC1(C(N)=O)C(c2ccccc2)CC(=O)CC1c1ccccc1,"[-0.424003, 0.280314, -0.056878, 0.58378, -0.67204, -0.552327, -0.020663, 0.065433, -0.12936, -0.086325, -0.100904, -0.090418, -0.146572, -0.293205, 0.505733, -0.485671, -0.306713, -0.019285, 0.059058, -0.148632, -0.088881, -0.096902, -0.08282, -0.128093, 0.342345, 0.364244, 0.071183, 0.08566, 0.106067, 0.104839, 0.104528, 0.108348, 0.123557, 0.129082, 0.126557, 0.143509, 0.089571, 0.105371, 0.105672, 0.105593, 0.108516, 0.110734]"
CNCC1CCN(C(C)c2sc(C)nc2C)C1,"[-0.178125, -0.402842, -0.017988, -0.013157, -0.163405, -0.019684, -0.237835, 0.149157, -0.385025, -0.126827, -0.023366, 0.26175, -0.393783, -0.434868, 0.220787, -0.383822, -0.056639, 0.088099, 0.06281, 0.091863, 0.237393, 0.068197, 0.051014, 0.039041, 0.07224, 0.076351, 0.047774, 0.052879, 0.060088, 0.117972, 0.1161, 0.110873, 0.144818, 0.136878, 0.135583, 0.123292, 0.133402, 0.11762, 0.066452, 0.054933]"
NCc1ccc(-c2nnc3cccc(Cl)n23)cc1,"[-0.67669, 0.02361, 0.072972, -0.14341, -0.115329, -0.001158, 0.214615, -0.26726, -0.323349, 0.27799, -0.182641, -0.043528, -0.218742, 0.232716, -0.067361, -0.099445, -0.114309, -0.145054, 0.280577, 0.279628, 0.069184, 0.069279, 0.112, 0.114855, 0.147461, 0.124659, 0.149824, 0.116649, 0.112255]"
CC(C)(C)c1ccn(C2(C(=O)O)CCN(C(=O)C3CCCO3)CC2)n1,"[-0.378114, 0.222323, -0.378466, -0.377974, 0.142659, -0.296919, -0.086162, 0.106864, 0.093439, 0.614401, -0.510675, -0.522097, -0.221701, -0.002283, -0.19764, 0.436695, -0.532275, 0.084213, -0.180604, -0.148189, 0.065333, -0.30515, -0.01564, -0.220982, -0.319632, 0.112527, 0.107815, 0.108677, 0.107055, 0.106549, 0.107177, 0.108, 0.107968, 0.107156, 0.14519, 0.129246, 0.426267, 0.104416, 0.111119, 0.078185, 0.073876, 0.068044, 0.088579, 0.088764, 0.07973, 0.082445, 0.047602, 0.060547, 0.07404, 0.086909, 0.108141, 0.102554]"
COC(=O)C1N=c2ccc(F)cc2=C1NC(=O)N1CCOCC1,"[-0.134116, -0.210448, 0.591243, -0.538073, -0.065231, -0.46998, 0.24657, -0.145646, -0.163623, 0.269084, -0.166494, -0.248656, -0.077119, 0.199255, -0.419107, 0.617178, -0.544238, -0.212758, -0.069891, 0.034707, -0.292239, 0.034792, -0.067696, 0.110254, 0.118446, 0.108968, 0.142567, 0.130855, 0.137432, 0.148315, 0.294109, 0.082966, 0.091714, 0.058286, 0.084318, 0.057784, 0.084309, 0.07965, 0.102511]"
COC(=O)C1=C(C)C(c2ccccc2OC)NC(=O)N1,"[-0.132997, -0.216787, 0.547042, -0.524562, -0.011677, 0.056753, -0.365885, 0.119269, -0.070557, -0.103723, -0.135446, -0.065627, -0.242305, 0.217407, -0.209195, -0.127849, -0.486021, 0.68381, -0.64684, -0.435879, 0.108391, 0.113149, 0.107387, 0.121225, 0.123575, 0.116307, 0.072157, 0.104579, 0.106874, 0.104461, 0.119681, 0.097372, 0.109939, 0.097299, 0.331146, 0.317528]"
CCOC(=O)NC1(C(F)(F)F)NC(=O)N(Cc2ccco2)C1=O,"[-0.363628, 0.124924, -0.311775, 0.73056, -0.579045, -0.513594, 0.124957, 0.683025, -0.230179, -0.228061, -0.216029, -0.514016, 0.656273, -0.524941, -0.244338, -0.06386, 0.177959, -0.240054, -0.201739, 0.026089, -0.160994, 0.461529, -0.443866, 0.116724, 0.118695, 0.116997, 0.070547, 0.068845, 0.338644, 0.358367, 0.130364, 0.116581, 0.155521, 0.144035, 0.115483]"
Cc1oc(NC(=O)Cn2c(N)nnc2SCC#N)c(C#N)c1C,"[-0.399328, 0.218227, -0.208168, 0.341969, -0.445507, 0.571936, -0.505384, -0.160944, -0.118524, 0.473541, -0.653239, -0.375494, -0.258658, 0.140887, -0.034172, -0.200366, 0.335167, -0.461443, -0.193514, 0.323026, -0.440847, -0.005228, -0.341426, 0.136437, 0.149729, 0.137123, 0.344868, 0.10899, 0.12274, 0.358652, 0.316907, 0.172618, 0.165322, 0.128142, 0.130078, 0.125881]"
O=S(=O)(O)CC(S(=O)(=O)O)S(=O)(=O)O,"[-0.565582, 1.308378, -0.593081, -0.629111, -0.32966, -0.306696, 1.279274, -0.569497, -0.561704, -0.592801, 1.261292, -0.5065, -0.558438, -0.586906, 0.471218, 0.176902, 0.179768, 0.182337, 0.479891, 0.460918]"
N#Cc1c(N2CCOCC2)ccnc1N1CCOCC1,"[-0.469333, 0.294683, -0.215928, 0.225411, -0.12737, -0.065348, 0.044372, -0.289851, 0.040206, -0.070783, -0.296485, 0.137126, -0.422285, 0.324481, -0.178206, -0.063281, 0.036486, -0.299968, 0.034963, -0.074221, 0.087183, 0.076568, 0.084731, 0.050925, 0.067234, 0.056925, 0.084551, 0.100564, 0.1269, 0.093401, 0.080157, 0.089734, 0.078065, 0.050167, 0.056219, 0.079199, 0.085108, 0.087699]"
COc1ccc(C2CC(=O)C(Cc3c[nH]c4ccccc34)C(=O)C2)cc1,"[-0.131166, -0.217915, 0.256912, -0.241415, -0.122427, 0.039395, 0.034781, -0.30063, 0.500076, -0.482353, -0.218872, -0.132323, -0.051884, -0.035677, -0.29621, 0.167609, -0.197662, -0.106906, -0.126711, -0.135367, -0.041963, 0.495818, -0.481152, -0.298457, -0.119051, -0.209418, 0.109217, 0.095348, 0.095121, 0.119218, 0.108748, 0.071549, 0.11674, 0.122346, 0.112209, 0.087926, 0.103097, 0.119323, 0.327244, 0.119558, 0.099282, 0.101366, 0.094586, 0.122888, 0.10271, 0.096258, 0.128233]"
Cn1c(-c2ccc(O)cc2)nnc1C1(O)CCCC1,"[-0.213102, -0.023868, 0.203198, -0.019609, -0.100485, -0.218515, 0.338159, -0.506936, -0.255426, -0.076263, -0.318205, -0.314128, 0.136929, 0.311282, -0.569957, -0.223223, -0.112892, -0.120364, -0.202079, 0.122787, 0.114288, 0.121861, 0.115357, 0.133695, 0.411445, 0.132428, 0.114251, 0.37252, 0.079988, 0.102632, 0.067604, 0.071893, 0.07472, 0.055977, 0.084165, 0.109871]"
Cc1nc(-c2ccc(F)cc2)ccc1CCC(=O)O,"[-0.401323, 0.266911, -0.411007, 0.209231, 0.007665, -0.084828, -0.230857, 0.301029, -0.167773, -0.232696, -0.095695, -0.197555, -0.092605, -0.003088, -0.137011, -0.283774, 0.708057, -0.560213, -0.569649, 0.128578, 0.125646, 0.128774, 0.109285, 0.142671, 0.141868, 0.108706, 0.119808, 0.114868, 0.090194, 0.086672, 0.128055, 0.128821, 0.421236]"
COc1ccc(-c2cc(=O)on2-c2ccc(OC)cc2)cc1,"[-0.133006, -0.207103, 0.275641, -0.207517, -0.084442, -0.00081, 0.164441, -0.409855, 0.580191, -0.540018, -0.233238, -0.009492, 0.099734, -0.124066, -0.224303, 0.261021, -0.214397, -0.130981, -0.196453, -0.135266, -0.080511, -0.238999, 0.099539, 0.099428, 0.112558, 0.134973, 0.109422, 0.188023, 0.127473, 0.122973, 0.097779, 0.096613, 0.110409, 0.132355, 0.114123, 0.117392, 0.126369]"
O=C1O[C@H]2[C@]3(C)OC(=O)C=C[C@@]3(OC(=O)CC)[C@@H](C)CC[C@H]2C1=C,"[-0.523358, 0.569112, -0.277582, 0.088676, 0.233678, -0.42348, -0.324346, 0.63109, -0.535254, -0.253583, -0.081766, 0.186487, -0.339703, 0.63725, -0.503657, -0.232424, -0.308607, -0.006196, -0.353605, -0.149285, -0.14257, -0.055155, -0.031254, -0.271788, 0.080597, 0.144903, 0.12963, 0.129492, 0.158567, 0.13119, 0.128428, 0.120251, 0.107295, 0.105622, 0.108394, 0.073956, 0.117199, 0.107085, 0.111202, 0.073894, 0.087032, 0.086004, 0.077356, 0.087332, 0.14964, 0.152248]"
COc1ccc(CN2C(=O)CCC2Sc2ccccc2)cc1OC,"[-0.131486, -0.187439, 0.143864, -0.214816, -0.13829, 0.063087, -0.042736, -0.176426, 0.521173, -0.564403, -0.266508, -0.161795, 0.111624, -0.20334, 0.082538, -0.131681, -0.092762, -0.091464, -0.090727, -0.117079, -0.249333, 0.150912, -0.214513, -0.125712, 0.108668, 0.095254, 0.096656, 0.119445, 0.111083, 0.091594, 0.089464, 0.114389, 0.125457, 0.094573, 0.091673, 0.084937, 0.10729, 0.106874, 0.105062, 0.103858, 0.08792, 0.123272, 0.085273, 0.092962, 0.091607]"
CC1CCCC2(C1)NC(N)=Nc1nc3cc4c(cc3n12)OCCCO4,"[-0.362571, 0.09256, -0.163201, -0.11469, -0.218285, 0.394999, -0.270679, -0.524888, 0.624522, -0.682309, -0.627314, 0.474444, -0.541693, 0.154821, -0.269272, 0.119102, 0.134589, -0.295756, 0.107666, -0.233837, -0.255387, 0.070941, -0.206967, 0.074755, -0.258528, 0.104685, 0.103959, 0.101898, 0.051323, 0.077083, 0.071465, 0.07026, 0.076353, 0.105612, 0.094248, 0.108395, 0.09211, 0.318941, 0.342141, 0.352822, 0.14678, 0.122511, 0.063443, 0.068804, 0.0879, 0.087342, 0.059241, 0.06966]"
CC(OC1CCN(C(=O)OC(C)(C)C)C1)c1ccco1,"[-0.398689, 0.182482, -0.335796, 0.207823, -0.219259, -0.009227, -0.225178, 0.663126, -0.601248, -0.362869, 0.45306, -0.423867, -0.437052, -0.437193, -0.081047, 0.152851, -0.249284, -0.203201, 0.009739, -0.145207, 0.123366, 0.116353, 0.11951, 0.048587, 0.037001, 0.081978, 0.100285, 0.063214, 0.082193, 0.120714, 0.120863, 0.12151, 0.127876, 0.12223, 0.120072, 0.122056, 0.12848, 0.125286, 0.088796, 0.083552, 0.151765, 0.14091, 0.113441]"
CC(C)OC(=O)c1nnc2sc(-c3ccccc3)nn12,"[-0.399493, 0.302725, -0.407369, -0.293518, 0.545322, -0.513179, 0.068402, -0.214235, -0.270843, 0.167108, 0.06464, 0.135976, 0.034803, -0.095818, -0.091521, -0.070884, -0.088531, -0.119843, -0.217689, 0.10474, 0.123403, 0.120128, 0.121599, 0.046226, 0.12432, 0.121166, 0.124824, 0.120453, 0.11656, 0.111828, 0.115652, 0.113045]"
C=CC[C@@H]1CC=C[C@H](C)N1C(=O)Cn1ccnc1CC,"[-0.340472, -0.018153, -0.194764, 0.13274, -0.167498, -0.099742, -0.181853, 0.194558, -0.38884, -0.237522, 0.480838, -0.542222, -0.15211, -0.030698, -0.14862, -0.058218, -0.452968, 0.290654, -0.152199, -0.30534, 0.13843, 0.129191, 0.088121, 0.089065, 0.092632, 0.050344, 0.090803, 0.093178, 0.099885, 0.113299, 0.06705, 0.110614, 0.1209, 0.120955, 0.113624, 0.116331, 0.131653, 0.113721, 0.085791, 0.097225, 0.102696, 0.107105, 0.099815]"
O=C(N1CCCC1)[C@]12Oc3c(c(O)cc(C)c3)C(=O)C1=CC=C[C@H]2O,"[-0.50308, 0.405915, -0.166501, -0.01767, -0.131364, -0.141981, -0.007977, 0.108565, -0.253329, 0.311545, -0.318449, 0.381942, -0.47733, -0.34621, 0.239931, -0.377728, -0.328276, 0.427625, -0.49494, -0.122101, -0.043706, -0.110982, -0.132939, 0.190915, -0.531795, 0.05685, 0.065081, 0.080736, 0.084059, 0.086332, 0.077014, 0.073633, 0.073153, 0.379384, 0.138884, 0.121267, 0.127455, 0.125133, 0.143111, 0.118715, 0.117265, 0.116009, 0.067277, 0.388562]"
COCCc1nc(C(C)n2ccnc2)n(C2CCCCC2)n1,"[-0.136549, -0.260188, 0.073708, -0.232551, 0.338634, -0.490314, 0.206109, 0.098704, -0.373157, -0.011191, -0.135656, -0.048757, -0.41212, 0.101192, 0.075896, 0.109502, -0.185702, -0.1211, -0.120823, -0.114993, -0.186291, -0.400985, 0.100635, 0.07793, 0.077795, 0.049706, 0.050925, 0.116433, 0.11353, 0.072629, 0.126383, 0.12658, 0.126903, 0.127657, 0.117468, 0.110725, 0.079154, 0.08943, 0.071698, 0.064716, 0.07821, 0.069215, 0.068933, 0.069588, 0.071855, 0.075877, 0.092657]"
Cn1c(C(F)(F)F)nc2c1C(C(O)CN)CCC2,"[-0.237556, 0.038142, 0.002533, 0.74031, -0.251533, -0.230065, -0.255504, -0.428435, 0.134737, 0.012966, -0.085378, 0.176913, -0.553556, 0.008248, -0.680812, -0.144404, -0.12011, -0.168301, 0.117248, 0.133244, 0.12082, 0.075391, 0.029015, 0.37521, 0.072484, 0.069048, 0.281143, 0.279158, 0.073184, 0.08147, 0.076302, 0.075564, 0.085306, 0.097218]"
O=C1CCC(c2ccccc2)(c2ccccn2)CN1,"[-0.604486, 0.58845, -0.249538, -0.150008, 0.012263, 0.061272, -0.154766, -0.091784, -0.111927, -0.088056, -0.136802, 0.207204, -0.188944, -0.028635, -0.161302, 0.093486, -0.344219, -0.021584, -0.43972, 0.118039, 0.115284, 0.07934, 0.08234, 0.100905, 0.103459, 0.101267, 0.101783, 0.106269, 0.118603, 0.108713, 0.119106, 0.085761, 0.072295, 0.083306, 0.312623]"
S(SCCn1c2c(sc1=N)cccc2)(=O)(=O)O,"[1.198387, -0.088542, -0.150805, -0.021233, -0.113282, 0.130268, -0.020331, -0.06856, 0.360857, -0.708754, -0.123834, -0.119504, -0.08993, -0.186222, -0.538981, -0.54475, -0.6275, 0.123588, 0.143119, 0.09273, 0.096601, 0.333343, 0.121496, 0.1079, 0.110212, 0.121826, 0.461902]"
CC1CCCC2(C1)OCC(C(=O)NC(C)C)N2C(=O)c1ccco1,"[-0.361645, 0.094189, -0.161301, -0.104779, -0.244962, 0.391127, -0.28656, -0.320267, 0.041523, -0.01479, 0.514263, -0.568054, -0.438467, 0.265375, -0.393134, -0.390913, -0.251014, 0.461954, -0.551138, 0.082583, -0.188682, -0.198208, 0.040947, -0.130745, 0.103655, 0.098682, 0.101014, 0.048944, 0.070834, 0.070399, 0.071171, 0.073355, 0.079257, 0.098674, 0.096042, 0.099159, 0.073946, 0.079337, 0.093139, 0.288519, 0.054151, 0.113959, 0.113564, 0.113122, 0.112022, 0.113468, 0.115271, 0.160903, 0.149577, 0.120531]"
Cc1ccc(S(=O)(=O)N2CCNC(C)(C)C2)cc1,"[-0.382302, 0.184307, -0.158525, -0.074995, -0.121382, 1.10652, -0.580483, -0.567611, -0.308204, -0.038739, -0.002104, -0.47858, 0.324345, -0.416682, -0.412735, -0.091142, -0.071688, -0.154248, 0.12154, 0.127044, 0.124382, 0.118018, 0.1215, 0.06193, 0.072684, 0.062997, 0.086908, 0.247835, 0.11921, 0.118134, 0.113743, 0.108241, 0.114316, 0.109755, 0.073555, 0.104506, 0.117187, 0.120764]"
Cc1ccc(-c2noc(C(C)Cn3cccn3)n2)nn1,"[-0.40819, 0.285498, -0.137213, -0.084557, 0.1224, 0.27389, -0.261421, -0.083241, 0.388305, -0.031863, -0.356173, -0.095901, 0.175017, -0.092943, -0.246905, -0.008802, -0.336311, -0.461765, -0.172022, -0.229865, 0.138225, 0.138166, 0.133463, 0.134636, 0.129601, 0.110321, 0.119129, 0.126717, 0.118875, 0.108105, 0.106973, 0.135671, 0.142434, 0.119744]"
CN(C)Cn1cc(CCCC(=O)N2CCCC2)c2ccccc12,"[-0.225597, -0.151834, -0.232168, 0.065246, -0.081935, -0.109693, -0.024878, -0.147275, -0.098161, -0.263788, 0.514756, -0.586622, -0.191702, -0.018476, -0.133412, -0.140886, -0.012487, -0.038683, -0.130133, -0.138542, -0.107438, -0.195914, 0.1176, 0.077078, 0.103097, 0.09866, 0.09778, 0.077914, 0.104546, 0.063496, 0.079293, 0.124868, 0.07891, 0.084034, 0.076173, 0.073417, 0.11557, 0.096023, 0.059429, 0.060359, 0.080647, 0.074427, 0.081227, 0.075332, 0.078291, 0.060211, 0.102076, 0.098151, 0.099391, 0.111626]"
Cn1nccc1CNc1cc(C(F)(F)F)cc2c1OCC(=O)N2,"[-0.240309, 0.180766, -0.350952, -0.018336, -0.30756, 0.077864, -0.045489, -0.351885, 0.162211, -0.228233, -0.107667, 0.764038, -0.255911, -0.245516, -0.255718, -0.232121, 0.155213, 0.047415, -0.19398, -0.07898, 0.550754, -0.546434, -0.406627, 0.131288, 0.105962, 0.117108, 0.11846, 0.147409, 0.099229, 0.088526, 0.274221, 0.133906, 0.136254, 0.125702, 0.106463, 0.34293]"
O=C(c1ncco1)C1CCN(Cc2cc3ccccc3s2)CC1,"[-0.418021, 0.365497, 0.240933, -0.354806, -0.043528, 0.030977, -0.156987, -0.077333, -0.17075, -0.022839, -0.197803, -0.063739, 0.047252, -0.251413, 0.069968, -0.142456, -0.113403, -0.106071, -0.138217, 0.008581, -0.031752, -0.02306, -0.160422, 0.142629, 0.136499, 0.085181, 0.084635, 0.090365, 0.060639, 0.075197, 0.075542, 0.092429, 0.139574, 0.110043, 0.102528, 0.105072, 0.116615, 0.062523, 0.050877, 0.086339, 0.092702]"
CC[C@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1,"[-0.3162, -0.142774, 0.056546, -0.480305, 0.305299, -0.408883, -0.408264, -0.0027, -0.327584, 0.42384, -0.603985, 0.001163, -0.130081, -0.070999, -0.172869, 0.161391, -0.14948, -0.189008, 0.103163, 0.10585, 0.095786, 0.073862, 0.075104, 0.067259, 0.24278, 0.122854, 0.120184, 0.110142, 0.108069, 0.11293, 0.102582, 0.086629, 0.050681, 0.397117, 0.113485, 0.110558, 0.128399, 0.12746]"
CCCn1cc(OC(C)=O)c2c1nc(C)n1c3ccccc3nc21,"[-0.327602, -0.097606, -0.018236, -0.024269, -0.210211, 0.19442, -0.253483, 0.688159, -0.50614, -0.522609, -0.249593, 0.260717, -0.480244, 0.427519, -0.430506, -0.138117, 0.087829, -0.174976, -0.112146, -0.106511, -0.166363, 0.157152, -0.489006, 0.334127, 0.101732, 0.10518, 0.103321, 0.078045, 0.075998, 0.086126, 0.086123, 0.150156, 0.163226, 0.156133, 0.163703, 0.146132, 0.145721, 0.14962, 0.110847, 0.10309, 0.106581, 0.125962]"
O=C1OCC=C1/C=C/[C@@H]1C(CO)=CC[C@@H]2[C@@](CO)(C)[C@H](O)CC[C@@]12C,"[-0.525254, 0.558978, -0.297109, 0.037879, -0.125319, -0.051997, -0.136665, -0.070863, -0.065557, 0.007874, 0.084098, -0.544524, -0.153327, -0.145452, -0.057926, 0.044208, 0.077861, -0.570714, -0.38524, 0.206893, -0.560367, -0.206198, -0.174732, 0.139182, -0.378933, 0.102639, 0.102805, 0.143507, 0.114032, 0.094658, 0.070879, 0.049276, 0.053664, 0.371437, 0.102133, 0.078403, 0.087632, 0.05863, 0.033637, 0.06963, 0.350883, 0.111394, 0.112123, 0.108767, 0.047022, 0.382374, 0.08921, 0.082504, 0.077822, 0.076468, 0.11108, 0.107898, 0.102698]"
CCc1nn(C)c(Cl)c1C(=O)N1CCN(CCOC)C(=O)C1,"[-0.321021, -0.117804, 0.186727, -0.375627, 0.169067, -0.248992, 0.103013, -0.044206, -0.267059, 0.514433, -0.546662, -0.154663, -0.054865, -0.052365, -0.142156, -0.072932, 0.031732, -0.253792, -0.136054, 0.483065, -0.578359, -0.149373, 0.102072, 0.109092, 0.105684, 0.092566, 0.085057, 0.118527, 0.121438, 0.145298, 0.088, 0.096805, 0.091024, 0.05987, 0.101664, 0.07762, 0.075677, 0.047022, 0.079123, 0.103425, 0.080409, 0.134161, 0.113358]"
Cc1ccc(C(=O)C2CC(O)CCC2C(=O)O)cc1,"[-0.378076, 0.161546, -0.161153, -0.109279, -0.039299, 0.436466, -0.457077, -0.100877, -0.229399, 0.260288, -0.579604, -0.206754, -0.128386, -0.135424, 0.663664, -0.56089, -0.534069, -0.11233, -0.155596, 0.117782, 0.120948, 0.117994, 0.11283, 0.108341, 0.091583, 0.083078, 0.099818, 0.052367, 0.371968, 0.086579, 0.090143, 0.084524, 0.087859, 0.093297, 0.423737, 0.110844, 0.112558]"
C[C@H]1C(c2ccccc2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12,"[-0.359236, 0.011355, -0.016196, 0.065964, -0.124714, -0.093254, -0.097862, -0.0995, -0.13914, -0.025436, 0.649617, -0.544064, -0.530722, -0.267994, 0.528839, -0.468011, -0.218141, 0.300777, -0.418462, -0.57456, 0.078666, 0.11443, 0.113223, 0.114542, 0.071272, 0.112215, 0.104479, 0.101982, 0.105576, 0.106859, 0.424127, 0.123089, 0.028069, 0.122829, 0.118521, 0.120691, 0.387368, 0.072802]"
CCc1sc(-c2ccc3c(c2)OCO3)cc1CN,"[-0.324011, -0.094272, -0.019214, -0.020969, 0.000468, 0.066222, -0.149386, -0.197818, 0.156088, 0.161859, -0.244281, -0.255957, 0.222024, -0.257359, -0.230903, -0.018269, 0.049298, -0.686888, 0.101654, 0.103695, 0.103375, 0.08453, 0.085673, 0.112423, 0.137622, 0.137605, 0.07674, 0.076176, 0.130567, 0.064686, 0.070649, 0.279287, 0.278684]"
Cc1ccc(C(=O)C2C3CCC(C3)C2C(=O)O)cc1,"[-0.37918, 0.183571, -0.167829, -0.096198, -0.055262, 0.414808, -0.428366, -0.12191, -0.001158, -0.156116, -0.159382, 0.015968, -0.206368, -0.150452, 0.680116, -0.60659, -0.555439, -0.085747, -0.162347, 0.120149, 0.12219, 0.12381, 0.112273, 0.107588, 0.09244, 0.062384, 0.076808, 0.070657, 0.075995, 0.073546, 0.067366, 0.094959, 0.092699, 0.095364, 0.423049, 0.111479, 0.115122]"
O=c1n(O)c(NN=Cc2c(C)cccc2)nc2c1cccc2,"[-0.527848, 0.457736, -0.038281, -0.384913, 0.426002, -0.251819, -0.139643, 0.019651, -0.006806, 0.122031, -0.377565, -0.167123, -0.08548, -0.111168, -0.114958, -0.510142, 0.249897, -0.151308, -0.074218, -0.123233, -0.060175, -0.174268, 0.392784, 0.289335, 0.092183, 0.117884, 0.124234, 0.118805, 0.107749, 0.103839, 0.108777, 0.106099, 0.11531, 0.110194, 0.109207, 0.127233]"
O=C(O)c1ccc2c(c1)S(=O)(=O)C(c1ccoc1)=C2C1CCCC1,"[-0.555009, 0.639111, -0.552678, -0.059621, -0.063697, -0.11094, 0.058312, -0.131976, -0.059012, 1.060141, -0.564329, -0.560417, -0.157149, 0.018984, -0.245459, 0.034201, -0.122548, -0.000917, 0.037431, 0.016514, -0.151317, -0.120199, -0.121043, -0.149824, 0.436094, 0.127182, 0.116972, 0.13739, 0.155871, 0.124965, 0.126496, 0.057545, 0.070721, 0.082213, 0.069292, 0.070281, 0.072946, 0.063674, 0.078197, 0.071605]"
COc1cc2cc(C)c3c(=O)c(=O)c3c2cc1OC,"[-0.137095, -0.16892, 0.177623, -0.286467, 0.089385, -0.168754, 0.154865, -0.372576, -0.091949, 0.307764, -0.412389, 0.307001, -0.409264, -0.06882, 0.064968, -0.243746, 0.177995, -0.178059, -0.133838, 0.115594, 0.104983, 0.10371, 0.131463, 0.124588, 0.120812, 0.125723, 0.128124, 0.143508, 0.097314, 0.09673, 0.099728]"
CC(C)N(C(=O)Cn1c(=N)sc2ccccc12)c1ccccc1,"[-0.396354, 0.222889, -0.388596, -0.267614, 0.494829, -0.527275, -0.148492, -0.134997, 0.375694, -0.701181, -0.066519, -0.015457, -0.12143, -0.122419, -0.088794, -0.179995, 0.146624, 0.196343, -0.161398, -0.086368, -0.10182, -0.085448, -0.163431, 0.11664, 0.107804, 0.123064, 0.049763, 0.112477, 0.123915, 0.117085, 0.124473, 0.108922, 0.334826, 0.120563, 0.10754, 0.10641, 0.1112, 0.117983, 0.104478, 0.104963, 0.106025, 0.123079]"
COc1cc2c(c(OC)c1OC)-c1cc(C)cc(C)c1C2CN,"[-0.131343, -0.189811, 0.171498, -0.270099, 0.061843, -0.12168, 0.130967, -0.205837, -0.135749, 0.008594, -0.209444, -0.140398, 0.054305, -0.223515, 0.159654, -0.373235, -0.247807, 0.116945, -0.369695, -0.058112, -0.052817, 0.057966, -0.678368, 0.094794, 0.093234, 0.09866, 0.12148, 0.092389, 0.100776, 0.092387, 0.094118, 0.104711, 0.088325, 0.105269, 0.115388, 0.114924, 0.115213, 0.108025, 0.115403, 0.116441, 0.118923, 0.087668, 0.03246, 0.070999, 0.280724, 0.28382]"
CC(Nc1cc(C(F)(F)F)cnc1N)c1ccccc1,"[-0.387771, 0.173607, -0.441233, 0.073133, -0.123567, -0.239685, 0.7744, -0.251671, -0.263432, -0.262679, 0.106967, -0.434896, 0.389745, -0.631502, 0.042529, -0.153027, -0.092579, -0.109203, -0.096626, -0.142344, 0.116548, 0.12346, 0.119865, 0.050554, 0.265162, 0.128779, 0.09343, 0.306816, 0.347858, 0.107462, 0.103046, 0.101573, 0.10495, 0.100331]"
CC=CCC(=O)N(C)C[C@H]1CC(=O)N(C2CCCC2)C1,"[-0.325401, -0.064996, -0.114657, -0.252117, 0.515352, -0.554067, -0.147207, -0.224554, -0.0591, 0.004091, -0.293079, 0.520842, -0.580807, -0.222638, 0.143298, -0.172512, -0.119109, -0.123739, -0.182873, -0.05385, 0.112393, 0.106582, 0.106829, 0.090043, 0.094913, 0.112595, 0.118045, 0.094139, 0.11691, 0.103612, 0.081117, 0.079534, 0.073844, 0.124646, 0.121346, 0.054792, 0.077622, 0.077991, 0.066566, 0.068559, 0.057409, 0.070845, 0.074055, 0.084577, 0.07048, 0.067677]"
s1c(C(O)(c2ccccc2)CC[N+]2(C)CCOCC2)ccc1,"[0.085533, -0.074195, 0.305694, -0.558232, 0.00133, -0.138968, -0.071676, -0.093873, -0.085207, -0.134026, -0.248255, -0.067647, 0.187952, -0.264258, -0.118719, 0.028054, -0.269236, 0.027157, -0.108291, -0.159793, -0.108143, -0.195597, 0.392004, 0.103949, 0.109191, 0.10913, 0.109874, 0.108892, 0.100005, 0.103658, 0.097639, 0.107525, 0.151361, 0.136747, 0.150703, 0.126634, 0.130328, 0.113749, 0.069096, 0.11325, 0.069968, 0.125911, 0.124839, 0.126244, 0.125193, 0.154506]"
I/C=C(/c1ccccc1)C(=O)C,"[-0.052255, -0.179983, -0.041927, 0.082562, -0.139325, -0.095984, -0.097616, -0.089414, -0.136646, 0.526276, -0.459792, -0.481194, 0.155142, 0.109121, 0.108772, 0.105904, 0.10863, 0.116668, 0.15702, 0.139188, 0.164852]"
Clc1cc(NC(=S)c2nonc2N)ccc1,"[-0.130499, 0.174329, -0.235019, 0.227003, -0.29342, 0.293923, -0.435482, -0.007142, -0.197062, 0.080868, -0.340744, 0.347724, -0.633028, -0.177017, -0.054438, -0.162289, 0.150785, 0.318176, 0.359647, 0.328188, 0.131278, 0.119668, 0.134549]"
Clc1cc(-c2oc(C=NN3C(=O)NC(=O)C3)nc2)ccc1,"[-0.133608, 0.164947, -0.195184, 0.049228, 0.154497, -0.208859, 0.358138, -0.073772, -0.149395, -0.038626, 0.620929, -0.514945, -0.495652, 0.599363, -0.510096, -0.207897, -0.394778, -0.070973, -0.135868, -0.065502, -0.16533, 0.134212, 0.11729, 0.363807, 0.143547, 0.144877, 0.145458, 0.116049, 0.116595, 0.131549]"
O=C(O)c1cccc2ncnc(Nc3cccc(O)c3)c12,"[-0.551272, 0.658497, -0.525224, -0.07531, -0.08665, -0.062998, -0.138212, 0.236295, -0.471248, 0.273542, -0.449028, 0.39728, -0.379183, 0.270396, -0.24924, -0.060968, -0.263827, 0.34675, -0.514116, -0.367432, -0.109137, 0.441542, 0.123393, 0.128623, 0.128627, 0.085598, 0.280191, 0.119467, 0.114433, 0.133249, 0.412408, 0.153555]"
O=C1c2c(O)c(O)c(O)c(O)c2C(=O)C(CCC)=C1O,"[-0.446005, 0.353846, -0.172653, 0.235308, -0.425119, 0.090133, -0.459425, 0.112161, -0.451227, 0.218868, -0.479031, -0.2066, 0.401153, -0.476531, -0.132496, -0.12449, -0.067795, -0.333835, 0.182284, -0.422193, 0.399472, 0.422082, 0.410604, 0.392339, 0.08373, 0.085028, 0.069167, 0.068786, 0.096115, 0.0966, 0.097239, 0.382485]"
O=C(O)c1nn(CCC=Cc2ccccc2)c2c1CCC2,"[-0.530782, 0.636119, -0.53915, -0.065542, -0.350476, 0.150739, -0.046402, -0.146172, -0.083395, -0.163168, 0.099332, -0.150823, -0.094854, -0.108296, -0.094294, -0.137261, 0.06466, -0.036191, -0.139247, -0.102537, -0.175969, 0.402757, 0.096734, 0.094844, 0.099069, 0.088777, 0.097132, 0.11032, 0.108996, 0.104965, 0.10422, 0.105687, 0.099221, 0.087762, 0.087562, 0.072184, 0.07712, 0.082523, 0.093835]"
Cc1cc(NCCc2cncn2C)c(C#N)c(C)n1,"[-0.405504, 0.358639, -0.345143, 0.277266, -0.361518, 0.026625, -0.211167, 0.082258, -0.116354, -0.416663, 0.056018, 0.019367, -0.226568, -0.205307, 0.298852, -0.469336, 0.329794, -0.412801, -0.469458, 0.132848, 0.133489, 0.128628, 0.134084, 0.296608, 0.072732, 0.084123, 0.10214, 0.101192, 0.12111, 0.116022, 0.114691, 0.130359, 0.112624, 0.136167, 0.13674, 0.137444]"
Cn1ccnc1C(c1ccccc1Cl)N1CCNCC1,"[-0.214251, 0.014689, -0.146873, -0.063054, -0.401898, 0.213863, 0.019477, -0.006588, -0.129348, -0.108051, -0.080899, -0.157336, 0.116732, -0.102923, -0.181524, -0.072322, -0.003356, -0.44784, -0.006001, -0.071748, 0.126828, 0.105504, 0.111386, 0.128148, 0.114825, 0.052551, 0.108536, 0.107688, 0.110162, 0.122459, 0.045098, 0.070444, 0.067595, 0.066609, 0.237969, 0.068088, 0.069301, 0.075263, 0.040797]"
COCC(C)(C)CNC(=O)c1nc2ccccc2[nH]c1=O,"[-0.138959, -0.235818, 0.007366, 0.174203, -0.382342, -0.384284, -0.027443, -0.385694, 0.514165, -0.54473, 0.020986, -0.285351, 0.117858, -0.131815, -0.11722, -0.05589, -0.201353, 0.184641, -0.356602, 0.491731, -0.552346, 0.079188, 0.099292, 0.077587, 0.048382, 0.052459, 0.104548, 0.112134, 0.111543, 0.106325, 0.115834, 0.107466, 0.068156, 0.087841, 0.296567, 0.126501, 0.114387, 0.112753, 0.126812, 0.341122]"
O(c1c(O)cc2c(c1)CC[N@@+](O)(C)[C@H]2Cc1cc(O)c(OC)cc1)C,"[-0.200294, 0.144518, 0.221855, -0.462387, -0.22646, -0.047577, 0.055672, -0.267748, -0.177344, -0.087062, 0.32217, -0.417051, -0.306944, 0.064376, -0.221745, 0.100738, -0.264705, 0.227503, -0.47794, 0.121578, -0.209821, -0.123883, -0.205773, -0.171546, -0.128744, 0.395947, 0.134953, 0.129581, 0.104093, 0.126743, 0.126561, 0.115636, 0.406075, 0.161093, 0.159729, 0.161853, 0.097098, 0.101361, 0.114125, 0.137239, 0.401359, 0.113447, 0.099885, 0.100336, 0.120857, 0.103206, 0.103701, 0.105292, 0.118444]"
CC1(C)CC(=O)N2CCc3cc(N4C=Nc5ccccc5C4)c(O)c1c32,"[-0.389513, 0.245581, -0.386368, -0.32285, 0.529146, -0.572345, -0.1566, 9.7e-05, -0.169117, 0.010698, -0.197888, -0.01297, -0.1468, 0.21093, -0.477653, 0.188716, -0.166317, -0.097265, -0.113495, -0.143489, -5.9e-05, -0.027872, 0.213247, -0.439242, -0.148154, 0.095946, 0.107477, 0.116322, 0.111113, 0.115983, 0.111857, 0.116129, 0.125852, 0.127347, 0.083697, 0.080233, 0.097179, 0.095982, 0.131644, 0.091149, 0.118549, 0.103698, 0.105135, 0.107897, 0.078066, 0.075459, 0.372868]"
CC(=O)OC12C=CC(OC(C)=O)(CCc3ccc(o3)CC1)O2,"[-0.495907, 0.699803, -0.553612, -0.36477, 0.479625, -0.208611, -0.208365, 0.479601, -0.362443, 0.699409, -0.495391, -0.555138, -0.234017, -0.168506, 0.206402, -0.271624, -0.26869, 0.204778, -0.201082, -0.164722, -0.238436, -0.350196, 0.161068, 0.15889, 0.150962, 0.157781, 0.157255, 0.160571, 0.15959, 0.151064, 0.105478, 0.101734, 0.100895, 0.108808, 0.140765, 0.139914, 0.108004, 0.099818, 0.106528, 0.102767]"
COc1ccccc1N1CC2CC(c3ncc[nH]3)N3CCCC23C1=O,"[-0.130385, -0.189327, 0.177595, -0.236453, -0.089894, -0.124979, -0.159569, 0.082299, -0.161127, -0.053493, -0.040851, -0.20029, 0.047178, 0.279449, -0.438505, -0.059679, -0.078012, -0.275424, -0.263021, -0.019058, -0.128574, -0.165951, 0.09198, 0.446931, -0.537973, 0.09793, 0.097377, 0.108551, 0.118778, 0.106548, 0.106525, 0.125043, 0.075482, 0.075027, 0.073019, 0.093414, 0.089465, 0.05987, 0.117101, 0.124699, 0.320928, 0.056091, 0.055255, 0.079036, 0.075873, 0.088233, 0.082888]"
Cc1cn(Cc2cn(CP(=O)(O)O)nn2)c(=O)[nH]c1=O,"[-0.342589, -0.086078, 0.022053, -0.136423, -0.060569, 0.115217, -0.161938, 0.20116, -0.364008, 1.370741, -0.814533, -0.685607, -0.691171, -0.172524, -0.280655, 0.63861, -0.615123, -0.480468, 0.544034, -0.581621, 0.11997, 0.118904, 0.128284, 0.132969, 0.124646, 0.118904, 0.178498, 0.181207, 0.182314, 0.46523, 0.467702, 0.362863]"
O=c1cc(N2CC=C(c3ccccc3)CC2)nc2ccccn12,"[-0.574682, 0.513543, -0.484348, 0.384247, -0.157058, -0.009219, -0.204722, 0.057973, 0.065853, -0.148743, -0.094196, -0.11172, -0.092794, -0.152133, -0.185117, -0.013762, -0.513429, 0.367618, -0.207982, -0.026173, -0.176576, 0.04706, -0.102698, 0.153989, 0.074912, 0.096702, 0.112542, 0.106802, 0.104405, 0.103549, 0.101903, 0.109167, 0.094033, 0.095454, 0.080374, 0.072796, 0.138204, 0.120721, 0.131441, 0.122062]"
Cc1cc(C)c2c(C(F)(F)F)c(C(C)N)oc2c1,"[-0.370616, 0.179511, -0.254644, 0.145784, -0.374812, -0.066487, -0.333127, 0.803447, -0.253508, -0.252655, -0.258289, 0.201448, 0.183092, -0.377189, -0.700928, -0.186429, 0.213498, -0.281554, 0.117227, 0.118545, 0.118714, 0.115452, 0.122777, 0.119871, 0.120376, 0.066779, 0.118438, 0.120742, 0.119874, 0.289935, 0.294499, 0.140225]"
O=C(OCc1ccccc1)N1CC2(C(F)(F)F)CC1(C(=O)O)C2,"[-0.571143, 0.665959, -0.295415, 0.034436, 0.065018, -0.133521, -0.095453, -0.097156, -0.094295, -0.146812, -0.281239, -0.052917, -0.062183, 0.753208, -0.249956, -0.249402, -0.249394, -0.227054, 0.117583, 0.636226, -0.539412, -0.532149, -0.245499, 0.080598, 0.086045, 0.109511, 0.105664, 0.102149, 0.105574, 0.109263, 0.09954, 0.102784, 0.127043, 0.135252, 0.43196, 0.12321, 0.131978]"
CCC1C=CCN1C(=O)CCn1c(C)cccc1=O,"[-0.322158, -0.129823, 0.133087, -0.162985, -0.13673, -0.013451, -0.197896, 0.519723, -0.57335, -0.287899, -0.001497, -0.135811, 0.273205, -0.411025, -0.292155, 0.000349, -0.292955, 0.495775, -0.595932, 0.097161, 0.10527, 0.101659, 0.083947, 0.07376, 0.057042, 0.124904, 0.126045, 0.077361, 0.078425, 0.125007, 0.106671, 0.085272, 0.100583, 0.135814, 0.141109, 0.139528, 0.125473, 0.109445, 0.13705]"
COC1CC2(CCNC2)Oc2cc(C)c(Cl)c(C)c21,"[-0.133854, -0.260613, 0.192428, -0.307697, 0.299074, -0.248057, 0.026623, -0.437244, -0.07325, -0.295728, 0.240562, -0.284146, 0.126104, -0.365204, -0.007496, -0.126432, 0.100831, -0.364412, -0.158937, 0.103742, 0.081728, 0.076939, 0.03249, 0.113236, 0.104986, 0.099803, 0.093114, 0.070103, 0.051677, 0.239791, 0.069092, 0.095169, 0.134083, 0.118598, 0.122748, 0.117087, 0.116935, 0.111572, 0.124555]"
CCn1cc(C(=O)O)c(=O)c2ccc(N3CCNCC3)c(Cl)c12,"[-0.357739, 0.015932, -0.046531, 0.091334, -0.286665, 0.677048, -0.556611, -0.577744, 0.41325, -0.499234, -0.09569, -0.07004, -0.163832, 0.136245, -0.205837, -0.060106, -0.004691, -0.436086, 0.001123, -0.057034, -0.018118, -0.059592, 0.105866, 0.129206, 0.113998, 0.12384, 0.074957, 0.089153, 0.118135, 0.422858, 0.121751, 0.129408, 0.036337, 0.083139, 0.069996, 0.05644, 0.240164, 0.073865, 0.067678, 0.040797, 0.06303]"
Cn1c(CCN2CCCC2)nc2c1COCC2=O,"[-0.220572, -0.010626, 0.28995, -0.227751, -0.01901, -0.220237, -0.016253, -0.129955, -0.131801, -0.019742, -0.430874, -0.03909, 0.057574, 0.003843, -0.26778, -0.062634, 0.396422, -0.481356, 0.11947, 0.130207, 0.121968, 0.104889, 0.100303, 0.074846, 0.050792, 0.046732, 0.044224, 0.069028, 0.070806, 0.073003, 0.068359, 0.051153, 0.04679, 0.096061, 0.07375, 0.106636, 0.080876]"
Cc1cc(N2CCCCCC2)c(N)c(=O)n1CC(C)C,"[-0.397841, 0.224456, -0.348716, 0.099592, -0.215819, -0.018028, -0.148165, -0.124151, -0.125568, -0.136493, -0.013113, 0.03609, -0.615884, 0.400685, -0.578947, -0.113623, -0.057963, 0.102108, -0.363215, -0.366304, 0.120668, 0.138737, 0.125806, 0.125239, 0.052452, 0.07169, 0.076141, 0.074696, 0.063099, 0.06594, 0.063903, 0.065646, 0.078819, 0.074913, 0.060797, 0.0449, 0.306406, 0.296416, 0.082926, 0.084095, 0.057991, 0.105828, 0.103709, 0.106914, 0.101966, 0.108105, 0.103098]"
Cc1oc2c(c1C(=O)NC(C)c1ccccn1)CCCC2,"[-0.403792, 0.251374, -0.210428, 0.156382, -0.054477, -0.262488, 0.584358, -0.568453, -0.436595, 0.146979, -0.385571, 0.207955, -0.192173, -0.033676, -0.161974, 0.100195, -0.377051, -0.132491, -0.126248, -0.112023, -0.191871, 0.125906, 0.139279, 0.138042, 0.284977, 0.080241, 0.125539, 0.121375, 0.110023, 0.119964, 0.113064, 0.119395, 0.086161, 0.07559, 0.087659, 0.074188, 0.072233, 0.072433, 0.070422, 0.096352, 0.08922]"
Cn1c(N)c(C(=O)NCC2CCCO2)c2nc3ccccc3nc12,"[-0.204722, -0.089825, 0.397384, -0.620286, -0.367782, 0.563795, -0.63933, -0.393653, -0.053122, 0.176097, -0.187156, -0.152996, 0.07454, -0.324991, 0.153667, -0.357104, 0.147848, -0.168001, -0.099556, -0.103878, -0.167931, 0.158715, -0.409655, 0.245297, 0.114073, 0.113092, 0.132284, 0.359319, 0.352447, 0.290428, 0.08259, 0.065819, 0.043102, 0.08318, 0.090406, 0.08043, 0.076124, 0.042451, 0.056951, 0.113738, 0.105205, 0.105138, 0.115868]"
CCn1nnnc1NC(=O)c1cc(Cl)c(OC)c(Cl)c1,"[-0.356654, 0.02754, 0.013981, -0.165017, -0.07892, -0.351122, 0.391698, -0.431616, 0.555286, -0.476262, -0.027505, -0.173939, 0.070955, -0.079491, 0.145363, -0.226494, -0.127653, 0.068288, -0.071063, -0.150173, 0.120998, 0.122715, 0.124509, 0.087928, 0.097051, 0.304517, 0.134836, 0.098991, 0.090094, 0.115137, 0.146021]"
Cc1cc(C)c(CNC(=O)NC(C)C2CC2c2ccccc2)c(=O)[nH]1,"[-0.416882, 0.332826, -0.353402, 0.205641, -0.375102, -0.190708, 0.03462, -0.474105, 0.673237, -0.638629, -0.507542, 0.21342, -0.392653, -0.093344, -0.267607, -0.074943, 0.097845, -0.151446, -0.096887, -0.116933, -0.09766, -0.154936, 0.510967, -0.60117, -0.375384, 0.137658, 0.140831, 0.139341, 0.13099, 0.132524, 0.126791, 0.129552, 0.069509, 0.068457, 0.297991, 0.287752, 0.057179, 0.12089, 0.113585, 0.112011, 0.085337, 0.117245, 0.112993, 0.091136, 0.106885, 0.101684, 0.102612, 0.101235, 0.107181, 0.319407]"
COC(=O)CC(C(=O)OC)=C(N)NC(=O)c1ccccc1,"[-0.124331, -0.238043, 0.619979, -0.537453, -0.276961, -0.334975, 0.553345, -0.583983, -0.25306, -0.121789, 0.47614, -0.626869, -0.446339, 0.552773, -0.521449, -0.048553, -0.105258, -0.091116, -0.083785, -0.092576, -0.102206, 0.104066, 0.112514, 0.104736, 0.119257, 0.128256, 0.097195, 0.097124, 0.103009, 0.341324, 0.34071, 0.280311, 0.114539, 0.111186, 0.106005, 0.110478, 0.1158]"
OCC1(c2nc(C3CCOCC3)nn2-c2cccc3c2CCC3)CC1,"[-0.535617, 0.088634, 0.036832, 0.236357, -0.495315, 0.302908, -0.021349, -0.189892, 0.074919, -0.311107, 0.07624, -0.187295, -0.399155, 0.062658, 0.098942, -0.166586, -0.090522, -0.152018, 0.078546, -0.005148, -0.153889, -0.113789, -0.16435, -0.237094, -0.245595, 0.372126, 0.050118, 0.073021, 0.080554, 0.088517, 0.083105, 0.036392, 0.061768, 0.063443, 0.038697, 0.081192, 0.082493, 0.126222, 0.108605, 0.11173, 0.091325, 0.085, 0.075167, 0.07194, 0.084357, 0.085583, 0.111265, 0.123051, 0.113448, 0.113561]"
CCc1ccc(C(C)C(=O)C(C#N)c2nnc3n2CCCCC3)cc1,"[-0.315743, -0.124793, 0.111083, -0.14675, -0.143105, 0.059086, -0.08936, -0.341498, 0.445607, -0.414758, -0.190941, 0.315365, -0.431446, 0.21246, -0.301645, -0.322061, 0.285372, -0.091017, -0.015356, -0.144867, -0.126441, -0.116677, -0.209521, -0.131954, -0.146215, 0.10082, 0.101405, 0.101278, 0.079132, 0.079582, 0.111319, 0.108568, 0.103673, 0.115102, 0.112471, 0.119206, 0.151081, 0.081546, 0.089652, 0.095359, 0.079576, 0.074385, 0.077455, 0.078173, 0.076084, 0.118756, 0.102094, 0.10916, 0.1093]"
CNc1snc(C)c1C(=O)NCCc1ccccc1OC,"[-0.162519, -0.280478, 0.178858, 0.063624, -0.444651, 0.318261, -0.393912, -0.32846, 0.561382, -0.566435, -0.422172, 0.032449, -0.187105, -0.001836, -0.135543, -0.139097, -0.080647, -0.247572, 0.204403, -0.202576, -0.135827, 0.108068, 0.103198, 0.105145, 0.294028, 0.138448, 0.13495, 0.130914, 0.289394, 0.079662, 0.072106, 0.090985, 0.084773, 0.11086, 0.102371, 0.104826, 0.118044, 0.107871, 0.096567, 0.097645]"
O=[N+]([O-])c1cnn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1,"[-0.4303, 0.615027, -0.422898, -0.055877, -0.012148, -0.286639, 0.118289, 0.202958, -0.315457, 0.096348, 0.036696, -0.487183, 1.555792, -0.827122, -0.705134, -0.692214, 0.142628, -0.560718, 0.111946, -0.541776, -0.050675, 0.14914, 0.080799, 0.07639, 0.097894, 0.091631, 0.43808, 0.470433, 0.062574, 0.392756, 0.075756, 0.409387, 0.163614]"
O=c1c(-c2ccccc2)nc(-c2ccc(Cl)cc2)cn1O,"[-0.529853, 0.346946, 0.098641, 0.038986, -0.115452, -0.101983, -0.089939, -0.098739, -0.118683, -0.316402, 0.119468, 0.030734, -0.115891, -0.155201, 0.15478, -0.142998, -0.15527, -0.09973, -0.096447, 0.164446, -0.38164, 0.10515, 0.108477, 0.104055, 0.106898, 0.112705, 0.112978, 0.128784, 0.130132, 0.117711, 0.150127, 0.38721]"
Cc1cccc(-n2nc(CC(=O)O)c(=O)cc2C)c1C,"[-0.367764, 0.11633, -0.15632, -0.081372, -0.17085, 0.065219, 0.078365, -0.241395, 0.131874, -0.349916, 0.700466, -0.555975, -0.556603, 0.362812, -0.523811, -0.332789, 0.257117, -0.406434, 0.036035, -0.360912, 0.122211, 0.120887, 0.118946, 0.112351, 0.112273, 0.131214, 0.146951, 0.143363, 0.384522, 0.155949, 0.148748, 0.142842, 0.145136, 0.131242, 0.115663, 0.123623]"
CNc1c(NC(=O)Nc2ccccc2Cl)c(=O)oc2ccccc12,"[-0.170792, -0.250415, 0.198349, -0.104255, -0.433919, 0.680693, -0.582594, -0.47024, 0.187925, -0.160497, -0.093161, -0.100769, -0.155185, 0.054052, -0.122213, 0.510122, -0.552978, -0.25535, 0.261411, -0.203269, -0.059012, -0.120437, -0.107257, -0.110278, 0.105104, 0.103055, 0.109203, 0.27938, 0.306253, 0.298925, 0.137018, 0.11026, 0.110791, 0.125528, 0.1414, 0.1115, 0.111745, 0.10991]"
COC(=O)c1nn(CC(N)=O)cc1Br,"[-0.12382, -0.248524, 0.574013, -0.5113, -0.016803, -0.288694, 0.212869, -0.201142, 0.621578, -0.679194, -0.581432, -0.133624, -0.013596, -0.06158, 0.107317, 0.106652, 0.114131, 0.136773, 0.141181, 0.354464, 0.325245, 0.165487]"
N#Cc1sc(Br)c(Br)c1OCC(=O)O,"[-0.417411, 0.307114, -0.131027, 0.170241, -0.023615, 0.019333, -0.072401, 0.014214, 0.201629, -0.212203, -0.10594, 0.632031, -0.530463, -0.525748, 0.135812, 0.128848, 0.409586]"
Nc1cccc(C(=O)NC2CCCCC2O)c1O,"[-0.64901, 0.185935, -0.196461, -0.117965, -0.141041, -0.193316, 0.54404, -0.547978, -0.42268, 0.101495, -0.174353, -0.115154, -0.122746, -0.183485, 0.205994, -0.601612, 0.221639, -0.484559, 0.323884, 0.311101, 0.119246, 0.107404, 0.101722, 0.296798, 0.070804, 0.083181, 0.080015, 0.06723, 0.067189, 0.068856, 0.070865, 0.093506, 0.072213, 0.022544, 0.352267, 0.382432]"
CCc1[nH]c2nc(NCCOC)nn2c(=O)c1C,"[-0.318046, -0.146316, 0.220851, -0.35587, 0.434488, -0.589115, 0.477598, -0.40638, -0.0003, 0.032288, -0.253669, -0.136288, -0.442515, -0.031755, 0.458025, -0.507967, -0.149146, -0.331045, 0.106389, 0.112533, 0.1086, 0.10489, 0.097869, 0.336493, 0.296563, 0.069463, 0.081901, 0.056218, 0.058056, 0.080807, 0.079271, 0.100813, 0.113276, 0.114694, 0.127323]"
CS(=O)(=O)N(c1ccc(Cl)cn1)S(C)(=O)=O,"[-0.531098, 1.266895, -0.579901, -0.559262, -0.553125, 0.308112, -0.152215, -0.088229, 0.114257, -0.106065, 0.038008, -0.347976, 1.267243, -0.532279, -0.558999, -0.580262, 0.189862, 0.207864, 0.194288, 0.156427, 0.142028, 0.111153, 0.207684, 0.190586, 0.195002]"
CC(=O)N(N=Nc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1,"[-0.480118, 0.5949, -0.490663, -0.080551, -0.005912, -0.170264, 0.191582, -0.157468, -0.091224, 0.041569, 0.58308, -0.400085, -0.39869, -0.08958, -0.160651, 0.167946, -0.154596, -0.087724, 0.051925, 0.582313, -0.396636, -0.393999, -0.095943, -0.136329, 0.15932, 0.15765, 0.158542, 0.138286, 0.136014, 0.136755, 0.138289, 0.135827, 0.135052, 0.136881, 0.144504]"
ClCCN(N=O)C(=O)NC1CSC(C)SC1,"[-0.165095, -0.056175, -0.066974, -0.073759, 0.101971, -0.305629, 0.595655, -0.539705, -0.47424, 0.190912, -0.207953, -0.142838, 0.048447, -0.345187, -0.147857, -0.199275, 0.126218, 0.111726, 0.120994, 0.113536, 0.303405, 0.070724, 0.124298, 0.108795, 0.088274, 0.125982, 0.122789, 0.125769, 0.112212, 0.132979]"
OCc1ccc(C(F)(F)F)c(Br)c1,"[-0.543796, 0.077271, 0.089043, -0.139136, -0.061461, -0.183824, 0.77624, -0.243293, -0.257288, -0.256163, 0.121212, -0.096899, -0.186572, 0.382455, 0.085891, 0.062578, 0.117614, 0.125315, 0.130814]"
O=C(N[C@H](c1ccccc1)C)/C(C#N)=C/c1cc(O)c(O)cc1,"[-0.556704, 0.524246, -0.430118, 0.180577, 0.04821, -0.143516, -0.093756, -0.106769, -0.089779, -0.148459, -0.388851, -0.125431, 0.289988, -0.445052, -0.028727, 0.069269, -0.238049, 0.216956, -0.477747, 0.204295, -0.49162, -0.223191, -0.127307, 0.284954, 0.072967, 0.102489, 0.105299, 0.101722, 0.102344, 0.109983, 0.123706, 0.115321, 0.119943, 0.133376, 0.141073, 0.404501, 0.413928, 0.13682, 0.113111]"
CS(=O)(=O)c1ccc(-c2ccoc2C(=O)O)cc1,"[-0.5276, 1.14745, -0.609574, -0.611599, -0.111343, -0.077561, -0.104136, 0.094448, 0.028172, -0.241912, 0.08145, -0.140514, -0.024372, 0.599711, -0.51444, -0.523381, -0.126309, -0.076707, 0.178608, 0.177729, 0.190937, 0.126018, 0.120979, 0.160182, 0.126704, 0.410549, 0.123087, 0.123425]"
O=C(O)C(O)(c1cnn(Cc2ccccc2)c1)C(F)(F)F,"[-0.523029, 0.612037, -0.498871, 0.035821, -0.525098, -0.105538, -0.055206, -0.341113, 0.18906, -0.097127, 0.072553, -0.154753, -0.095966, -0.109414, -0.094489, -0.144226, -0.106142, 0.718297, -0.226746, -0.240769, -0.234717, 0.449065, 0.405631, 0.136733, 0.108612, 0.115049, 0.115094, 0.110727, 0.111704, 0.111253, 0.109403, 0.152165]"
CCN1CCn2c(C)nc(C(=O)Nc3cnc4n3CCCC4)c2C1=O,"[-0.358368, 0.032201, -0.170563, -0.045611, -0.050169, -0.051377, 0.359926, -0.4221, -0.452408, 0.030052, 0.521435, -0.536034, -0.440066, 0.208549, -0.147546, -0.472444, 0.279516, -0.088824, -0.01515, -0.152635, -0.116521, -0.201572, -0.072046, 0.453637, -0.52999, 0.119581, 0.116823, 0.104407, 0.085259, 0.073312, 0.104944, 0.082972, 0.092695, 0.1074, 0.158682, 0.14095, 0.1393, 0.295547, 0.128075, 0.084796, 0.08308, 0.078143, 0.087622, 0.077862, 0.077503, 0.10485, 0.094303]"
COc1cc(C(O)C(C(=O)O)C(CO)CO)ccc1O,"[-0.121112, -0.211911, 0.147908, -0.255677, -0.004423, 0.218164, -0.556071, -0.199143, 0.690832, -0.585794, -0.526244, -0.055478, 0.083829, -0.555569, 0.096771, -0.600769, -0.134178, -0.240268, 0.200742, -0.495027, 0.097267, 0.094387, 0.097303, 0.133415, 0.048624, 0.387042, 0.111314, 0.429767, 0.078967, 0.061476, 0.055644, 0.398826, 0.039324, 0.058136, 0.350034, 0.106508, 0.137082, 0.4183]"
CCOc1cc(C)cc(C2(C)COC(C)CN2)c1F,"[-0.376257, 0.121119, -0.285627, 0.143906, -0.257973, 0.160831, -0.366487, -0.203528, -0.067578, 0.248417, -0.419265, -0.011384, -0.297116, 0.222492, -0.395163, -0.063388, -0.448402, 0.128884, -0.128095, 0.107803, 0.116798, 0.117147, 0.066125, 0.050477, 0.13071, 0.115499, 0.117179, 0.115752, 0.104167, 0.116208, 0.115148, 0.117721, 0.054915, 0.085378, 0.030323, 0.116473, 0.114682, 0.116705, 0.053017, 0.080687, 0.2517]"
S=C(N=c1sn(C)c(=NC(=S)N(C)C)n1C)N(C)C,"[-0.26836, 0.304868, -0.455747, 0.296487, 0.01043, -0.19227, -0.186274, 0.435926, -0.54836, 0.393211, -0.674108, -0.019975, -0.21663, -0.22255, -0.063966, -0.188987, 0.030962, -0.230753, -0.228958, 0.108418, 0.10555, 0.123541, 0.098008, 0.096432, 0.107828, 0.105183, 0.107916, 0.098097, 0.123595, 0.124756, 0.118207, 0.113391, 0.113745, 0.128398, 0.115242, 0.123186, 0.113561]"
CCn1cc(Br)c(C(=O)N2C(C)CCCC2C)n1,"[-0.351746, -0.002, 0.184174, -0.139952, -0.045965, -0.066509, 0.028978, 0.475831, -0.558195, -0.224242, 0.184849, -0.389047, -0.189519, -0.120333, -0.180378, 0.169171, -0.391579, -0.323819, 0.119714, 0.112476, 0.11789, 0.087923, 0.093458, 0.148857, 0.047998, 0.115968, 0.106498, 0.11771, 0.086699, 0.070504, 0.074519, 0.065472, 0.084654, 0.07863, 0.069521, 0.11946, 0.102712, 0.119619]"
CC(C(=O)O)N(C)C(=O)c1ncc(Cl)c(Cl)c1Cl,"[-0.372008, 0.016481, 0.625566, -0.521621, -0.544728, -0.112818, -0.221691, 0.437947, -0.531286, 0.07082, -0.286362, 0.051347, 0.058182, -0.061095, 0.068131, -0.034186, 0.027852, -0.024939, 0.12643, 0.136601, 0.119269, 0.1017, 0.390286, 0.117676, 0.125312, 0.118932, 0.118203]"
CC(C)(C)c1cn2cc(N)cc(Br)c2n1,"[-0.379367, 0.22075, -0.383651, -0.372346, 0.158118, -0.222915, 0.09836, -0.189848, 0.264373, -0.671098, -0.252282, 0.037996, -0.083782, 0.194592, -0.470369, 0.109266, 0.108626, 0.10415, 0.111623, 0.105231, 0.109612, 0.108366, 0.106139, 0.10945, 0.138992, 0.134138, 0.334867, 0.327618, 0.14339]"
Nc1nc(-c2cc(F)c3c(c2)CCC(=O)N3)cs1,"[-0.648203, 0.395738, -0.487911, 0.192768, 0.058978, -0.25377, 0.203023, -0.144677, 0.060816, 0.0342, -0.197822, -0.13293, -0.260561, 0.590281, -0.583206, -0.391484, -0.308581, -0.006686, 0.355762, 0.353356, 0.139643, 0.113823, 0.092636, 0.098002, 0.123547, 0.12468, 0.318519, 0.160059]"
CC1=[N+](CC(=O)c2ccc(C)cc2)CCn2cccc21,"[-0.416254, 0.293686, -0.030575, -0.168987, 0.420496, -0.451007, -0.072584, -0.093486, -0.154519, 0.199668, -0.386691, -0.159106, -0.06973, -0.052921, -0.05682, 0.031041, 0.004976, -0.176932, -0.139505, -0.017682, 0.161072, 0.166949, 0.162387, 0.127721, 0.1332, 0.105252, 0.119841, 0.1283, 0.133028, 0.127088, 0.122751, 0.116238, 0.107244, 0.123491, 0.099421, 0.125344, 0.143288, 0.147534, 0.146783]"
Cc1c2c(nn1C)C(N1CCN(C)CC1)=Nc1cc(F)ccc1N2,"[-0.36886, 0.05683, 0.032844, -0.020619, -0.335927, 0.178577, -0.242859, 0.313092, -0.129375, -0.046862, -0.056865, -0.189883, -0.22982, -0.043566, -0.050856, -0.469356, 0.186638, -0.310052, 0.291119, -0.17407, -0.247087, -0.170726, 0.112397, -0.373646, 0.123992, 0.135387, 0.128413, 0.116821, 0.138346, 0.116872, 0.063523, 0.081324, 0.062914, 0.090162, 0.073742, 0.100702, 0.095997, 0.067904, 0.059239, 0.088816, 0.068965, 0.150647, 0.137169, 0.118301, 0.269696]"
CCC(CCC(=O)Nc1ccn(-c2ccccc2)n1)C(=O)O,"[-0.331333, -0.087282, -0.120296, -0.125112, -0.26252, 0.601081, -0.558947, -0.438351, 0.33239, -0.328553, -0.053143, 0.133333, 0.153602, -0.177863, -0.074041, -0.119535, -0.078183, -0.187141, -0.385793, 0.672529, -0.57958, -0.553756, 0.106173, 0.10487, 0.101455, 0.074287, 0.076672, 0.094862, 0.083489, 0.080556, 0.123317, 0.108678, 0.335164, 0.158622, 0.132308, 0.121492, 0.109311, 0.104088, 0.109854, 0.118388, 0.424908]"
O=S(=O)(C1=Cc2ccccc2C1)c1ccccc1,"[-0.595227, 1.042595, -0.587215, -0.118637, -0.09914, 0.046773, -0.133894, -0.106345, -0.087481, -0.15301, 0.089053, -0.19921, -0.10076, -0.086006, -0.086607, -0.071915, -0.086945, -0.087811, 0.14423, 0.115071, 0.10532, 0.104973, 0.115039, 0.133334, 0.123195, 0.12111, 0.113744, 0.110568, 0.113647, 0.121553]"
P(=O)(N1CC1)(N1CC1)Nc1cc([N+]([O-])=O)ccc1,"[1.240349, -0.753379, -0.433579, -0.077285, -0.074912, -0.437717, -0.084547, -0.071263, -0.610153, 0.277187, -0.224505, 0.07198, 0.584781, -0.395414, -0.397538, -0.138107, -0.061612, -0.149024, 0.106765, 0.113825, 0.108915, 0.11937, 0.108801, 0.111257, 0.110979, 0.113513, 0.308784, 0.140435, 0.131235, 0.121478, 0.13938]"
O=C(N([C@](C(=O)NCC=C)(C(C)C)C)CC(C)(C)C)c1cnccc1,"[-0.517321, 0.479628, -0.21858, 0.125799, 0.497265, -0.52429, -0.412724, 0.031668, -0.053722, -0.348414, 0.063632, -0.37539, -0.359574, -0.397316, -0.08104, 0.249147, -0.389665, -0.384677, -0.383612, -0.065226, 0.074225, -0.338408, 0.090556, -0.138808, -0.056113, 0.286071, 0.078206, 0.089223, 0.102871, 0.135554, 0.135819, 0.066009, 0.111102, 0.088728, 0.114107, 0.101702, 0.101155, 0.112626, 0.131822, 0.127134, 0.124906, 0.072491, 0.08441, 0.101517, 0.109253, 0.107491, 0.105876, 0.108481, 0.093379, 0.113032, 0.105708, 0.103693, 0.101067, 0.084107, 0.119343, 0.116076]"
CN(CC(=O)OCc1cc2ccccc2nc1Cl)c1ncccn1,"[-0.218946, -0.120852, -0.186707, 0.587624, -0.509873, -0.296068, 0.042169, -0.026392, -0.119524, 0.03306, -0.135019, -0.094811, -0.074989, -0.160444, 0.213406, -0.400573, 0.26397, -0.094234, 0.470456, -0.440299, 0.161671, -0.260895, 0.162011, -0.44754, 0.107787, 0.110183, 0.102392, 0.1224, 0.127815, 0.091803, 0.095345, 0.128441, 0.114684, 0.110752, 0.109756, 0.124329, 0.088502, 0.129757, 0.088853]"
NC(=O)c1c(Cl)cccc1OCCC1CCCNC1,"[-0.702844, 0.631667, -0.559516, -0.217681, 0.149239, -0.119247, -0.184194, -0.04729, -0.215041, 0.259056, -0.284467, 0.065133, -0.189343, 0.02071, -0.151974, -0.15006, 0.014756, -0.447791, -0.002213, 0.355153, 0.353746, 0.130314, 0.115706, 0.137279, 0.058633, 0.05577, 0.080421, 0.084463, 0.055125, 0.065697, 0.069615, 0.06723, 0.071172, 0.060916, 0.041179, 0.239962, 0.038469, 0.050253]"
C1CNCN2CNCCNCN(CN1)CNCCNC2,"[-0.004262, -0.020753, -0.447855, 0.11165, -0.22795, 0.10709, -0.424955, -0.020763, 0.005518, -0.481723, 0.105057, -0.249269, 0.110271, -0.42112, 0.1033, -0.443948, -0.01574, 0.016939, -0.456274, 0.101738, 0.044323, 0.064863, 0.060032, 0.036844, 0.241317, 0.038306, 0.034563, 0.039428, 0.038298, 0.238773, 0.030199, 0.065226, 0.054967, 0.063846, 0.231128, 0.062108, 0.043768, 0.031561, 0.036785, 0.242338, 0.050549, 0.031714, 0.236921, 0.041708, 0.074044, 0.043562, 0.050982, 0.235072, 0.057461, 0.032363]"
COc1cccc(C#N)c1OCc1cc(OC)c(OC)c(OC)c1,"[-0.131394, -0.186739, 0.151866, -0.181835, -0.098629, -0.124139, -0.057106, 0.298469, -0.455769, 0.141129, -0.214764, 0.026205, 0.094948, -0.287784, 0.181058, -0.1953, -0.131158, 0.006754, -0.206374, -0.137262, 0.186406, -0.182705, -0.122041, -0.31791, 0.094648, 0.10064, 0.112521, 0.127061, 0.118004, 0.123969, 0.076051, 0.083213, 0.127985, 0.095768, 0.093417, 0.098935, 0.087172, 0.099907, 0.090544, 0.10846, 0.10065, 0.094166, 0.110962]"
COCCCNC(=O)c1ccc(N2CCSc3ncccc32)s1,"[-0.137623, -0.263241, 0.068738, -0.192521, 0.035415, -0.417311, 0.541925, -0.555204, -0.133926, -0.10673, -0.21963, 0.112328, -0.173204, -0.019695, -0.169215, -0.078272, 0.118609, -0.350224, 0.092095, -0.156183, -0.107416, 0.098421, 0.013963, 0.07849, 0.076554, 0.098287, 0.043625, 0.049609, 0.090199, 0.085156, 0.084189, 0.065914, 0.291564, 0.135506, 0.13868, 0.089734, 0.094051, 0.132299, 0.105532, 0.08911, 0.121609, 0.128795]"
N#CCc1c(-c2ccccn2)nc2c(F)cccn12,"[-0.474264, 0.336329, -0.21101, 0.057272, 0.066726, 0.205653, -0.158387, -0.032219, -0.153437, 0.090973, -0.340796, -0.445353, 0.178641, 0.210548, -0.121941, -0.216864, -0.121484, -0.027099, 0.015156, 0.146026, 0.145095, 0.125865, 0.112146, 0.119931, 0.088087, 0.150934, 0.136343, 0.11713]"
CN(Cc1cc(Br)cs1)C(=N)NC(C)(C)C,"[-0.220455, -0.173437, -0.054663, 0.026603, -0.234024, 0.105368, -0.117187, -0.262169, 0.099879, 0.555778, -0.772135, -0.537313, 0.398839, -0.422199, -0.405029, -0.409511, 0.103457, 0.102227, 0.111616, 0.092279, 0.092798, 0.145766, 0.170649, 0.306712, 0.278171, 0.111416, 0.113554, 0.112082, 0.109532, 0.113119, 0.113372, 0.112931, 0.126246, 0.105728]"
CC(C)c1nnc(C(C)Cc2ccc(N)cc2)s1,"[-0.361995, 0.08287, -0.362907, 0.14898, -0.25921, -0.258691, 0.153804, 0.03223, -0.353423, -0.198324, 0.06614, -0.13076, -0.233023, 0.292242, -0.678955, -0.228261, -0.131381, -0.012738, 0.116241, 0.113566, 0.106884, 0.081842, 0.107833, 0.116141, 0.114225, 0.085879, 0.112475, 0.107168, 0.114681, 0.088882, 0.084078, 0.105493, 0.115214, 0.321791, 0.314862, 0.117164, 0.108983]"
O=C(OCC)N(c1ccccc1)C(=O)c1ccccc1,"[-0.553936, 0.672498, -0.292294, 0.127293, -0.363167, -0.294722, 0.183247, -0.154824, -0.090953, -0.103648, -0.088337, -0.154978, 0.530707, -0.487723, -0.022319, -0.114017, -0.086922, -0.097152, -0.08825, -0.110761, 0.066062, 0.067734, 0.117364, 0.118222, 0.116407, 0.12786, 0.107664, 0.105136, 0.106091, 0.118586, 0.112672, 0.106311, 0.101635, 0.106767, 0.111746]"
OC1CCCC1C(O)(C(F)(F)F)C(F)(F)F,"[-0.570624, 0.249307, -0.201705, -0.105253, -0.153889, -0.074181, -0.037708, -0.493825, 0.700072, -0.228129, -0.222961, -0.241951, 0.708667, -0.225115, -0.251885, -0.22437, 0.373276, 0.033118, 0.076565, 0.084309, 0.069423, 0.068574, 0.07974, 0.087475, 0.095932, 0.405137]"
N#CCSCCCN1CCCN(C(=O)c2ccccc2)CC1,"[-0.458456, 0.346187, -0.193898, -0.113203, -0.138839, -0.150021, -0.028398, -0.218516, -0.027774, -0.174075, -0.025701, -0.170647, 0.46795, -0.564601, -0.019802, -0.123314, -0.091246, -0.10193, -0.091052, -0.118775, -0.049633, -0.0531, 0.154751, 0.145869, 0.099677, 0.121541, 0.079368, 0.076783, 0.073381, 0.05543, 0.066576, 0.044197, 0.08552, 0.086034, 0.073998, 0.074963, 0.115917, 0.108186, 0.105947, 0.107212, 0.109997, 0.088023, 0.075005, 0.062546, 0.087923]"
COc1cc2c(cc1OC)NC1(CC(C)(C)NC(C)(C)C1)C(=O)N2,"[-0.12749, -0.198616, 0.151702, -0.310483, 0.137151, 0.131594, -0.304431, 0.13393, -0.191175, -0.130516, -0.432765, 0.175825, -0.271284, 0.357623, -0.416082, -0.407455, -0.519769, 0.359498, -0.41808, -0.413566, -0.264882, 0.492555, -0.543685, -0.399114, 0.09332, 0.093234, 0.089272, 0.146486, 0.130712, 0.108471, 0.095462, 0.094541, 0.269994, 0.097899, 0.093276, 0.103365, 0.117456, 0.106501, 0.109338, 0.118257, 0.115101, 0.246961, 0.10402, 0.110473, 0.108565, 0.106818, 0.111689, 0.109974, 0.106226, 0.102441, 0.319662]"
O=C1OCC2=CC3C4C(C)(C2=C1)CCCC4(C)C(=O)O3,"[-0.551505, 0.613956, -0.291893, 0.03722, -0.005401, -0.165184, 0.183938, -0.143813, 0.138924, -0.381726, 0.098429, -0.317182, -0.182952, -0.112422, -0.166216, 0.046254, -0.370561, 0.564833, -0.505713, -0.315777, 0.095823, 0.076246, 0.139325, 0.058696, 0.084946, 0.115473, 0.118621, 0.120733, 0.149824, 0.080828, 0.089268, 0.085315, 0.074744, 0.095851, 0.08276, 0.121092, 0.116803, 0.120439]"
O=c1n(CCC2OCCCO2)nc(C2CC2)n1-c1ccccc1,"[-0.559658, 0.533601, -0.041732, -0.013944, -0.243058, 0.356907, -0.332606, 0.073787, -0.221121, 0.07201, -0.341181, -0.368932, 0.280422, -0.084937, -0.208786, -0.214577, -0.228072, 0.200553, -0.177619, -0.082409, -0.111204, -0.082486, -0.170955, 0.078638, 0.094354, 0.107906, 0.101323, 0.006745, 0.042661, 0.072733, 0.096948, 0.092202, 0.073427, 0.042447, 0.107385, 0.119611, 0.120835, 0.120123, 0.117449, 0.116056, 0.107731, 0.106242, 0.109856, 0.131322]"
CC(C)c1nc2c(Br)cccn2c1C#N,"[-0.348361, 0.074725, -0.352611, 0.18241, -0.452111, 0.252207, 0.011467, -0.064726, -0.103903, -0.13649, 0.015923, 0.031468, -0.060653, 0.254852, -0.433318, 0.105966, 0.112276, 0.111767, 0.065645, 0.107405, 0.112748, 0.113551, 0.138358, 0.136493, 0.124911]"
CCOc1ncnc2c1nnn2Cc1ccc(Cl)cc1,"[-0.363353, 0.117692, -0.218999, 0.414126, -0.471362, 0.289533, -0.431971, 0.256473, -0.093108, -0.214992, -0.102542, 0.054532, -0.080079, 0.06276, -0.109728, -0.155651, 0.157921, -0.140818, -0.158582, -0.115983, 0.118955, 0.119458, 0.119116, 0.071695, 0.071207, 0.08805, 0.113513, 0.113345, 0.107028, 0.13364, 0.132805, 0.115321]"
CCC[C@]12CCN(C)[C@H](Cc3ccc(O)cc31)[C@@H]2C,"[-0.324579, -0.075399, -0.174764, 0.087881, -0.202246, -0.015093, -0.211279, -0.226171, 0.089928, -0.218644, 0.03434, -0.123283, -0.270423, 0.321222, -0.508812, -0.273425, 0.032741, -0.023254, -0.355088, 0.095172, 0.098157, 0.099472, 0.065866, 0.065653, 0.071691, 0.073823, 0.07696, 0.084801, 0.040253, 0.066433, 0.097634, 0.072283, 0.095181, 0.045221, 0.085634, 0.085861, 0.105693, 0.122463, 0.394245, 0.122902, 0.053839, 0.106474, 0.105124, 0.105514]"
N#Cc1c(-c2ccccc2)nc(N2CCOCC2)c(C#N)c1N,"[-0.461618, 0.292363, -0.210194, 0.255387, 0.02337, -0.1165, -0.09519, -0.091951, -0.088797, -0.121828, -0.434668, 0.335133, -0.146832, -0.080818, 0.039831, -0.296597, 0.031843, -0.064621, -0.237949, 0.300544, -0.456478, 0.332553, -0.600173, 0.113634, 0.108422, 0.10509, 0.108996, 0.114271, 0.092318, 0.094949, 0.082933, 0.056795, 0.05925, 0.083379, 0.085387, 0.095921, 0.345129, 0.346714]"
CCC1(c2nnc3nc(C)cc(C)n23)CCNCC1,"[-0.32691, -0.129495, 0.095022, 0.188813, -0.246409, -0.361381, 0.396307, -0.441873, 0.376712, -0.41244, -0.339388, 0.320649, -0.418944, -0.142831, -0.20837, 0.017522, -0.448781, 0.016036, -0.207594, 0.101171, 0.104794, 0.107687, 0.085575, 0.067248, 0.128203, 0.142217, 0.141608, 0.143392, 0.147388, 0.147444, 0.141968, 0.079914, 0.082951, 0.069787, 0.061502, 0.241304, 0.066719, 0.056646, 0.085965, 0.069871]"
CC[C@H](C)[C@@H](O)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C,"[-0.320416, -0.112585, 0.007584, -0.362018, 0.179896, -0.541173, 0.012152, -0.041707, 0.637301, -0.560665, -0.528356, -0.260191, 0.521641, -0.47242, -0.242489, 0.306148, -0.420325, -0.576017, 0.065963, 0.018728, -0.354954, 0.099342, 0.096931, 0.100311, 0.072241, 0.064052, 0.056356, 0.115265, 0.108203, 0.099149, 0.044706, 0.369817, 0.425965, 0.117407, 0.050888, 0.1179, 0.119836, 0.125853, 0.380048, 0.073522, 0.069604, 0.105906, 0.109998, 0.120604]"
O=C1N(NC(C)(C)C)C(O)(Cc2ccc(OC)cc2)c2c1cccc2,"[-0.503767, 0.463171, -0.180604, -0.345284, 0.360671, -0.402482, -0.408276, -0.417975, 0.376453, -0.556113, -0.283583, 0.084849, -0.115435, -0.216307, 0.255413, -0.22061, -0.128568, -0.247746, -0.12023, 0.000754, -0.082911, -0.084826, -0.100605, -0.077287, -0.101234, 0.242889, 0.112458, 0.122158, 0.109495, 0.110636, 0.116044, 0.120319, 0.116078, 0.115047, 0.114072, 0.369024, 0.10427, 0.105893, 0.109216, 0.125092, 0.094345, 0.09338, 0.107595, 0.118442, 0.106679, 0.116867, 0.109716, 0.109342, 0.103473]"
OC1(C(Br)(Br)Br)CCCC1,"[-0.576075, 0.307701, 0.142106, -0.093497, -0.091786, -0.08343, -0.227274, -0.111354, -0.108189, -0.224882, 0.394278, 0.087206, 0.102329, 0.079708, 0.069152, 0.075274, 0.067831, 0.087447, 0.103457]"
Cc1ccn(-c2ccccc2Br)c1C(=O)O,"[-0.354346, 0.128224, -0.280012, -0.030013, -0.023743, 0.124418, -0.139108, -0.084294, -0.077383, -0.126163, 0.0507, -0.099226, -0.12587, 0.615244, -0.569179, -0.531237, 0.117776, 0.119054, 0.118903, 0.144036, 0.126927, 0.128842, 0.11174, 0.114766, 0.126009, 0.413934]"
CCOc1cccc(=O)c2c(C)n(CC3CCCO3)c(C)c12,"[-0.364235, 0.114075, -0.215524, 0.264633, -0.308489, -0.000128, -0.278115, 0.468737, -0.529567, -0.195691, 0.161227, -0.400005, -0.042132, -0.111445, 0.188472, -0.193323, -0.153182, 0.070692, -0.32614, 0.157935, -0.390891, -0.154956, 0.116352, 0.114122, 0.116883, 0.059083, 0.057245, 0.108767, 0.099504, 0.11616, 0.114019, 0.127447, 0.147997, 0.102813, 0.098165, 0.042122, 0.087419, 0.09021, 0.086408, 0.075769, 0.045843, 0.055867, 0.126652, 0.119351, 0.129854]"
CCC1=NS(=O)(=O)c2cccnc2N1c1ccc(C)cc1F,"[-0.306856, -0.172648, 0.440352, -0.567873, 1.18431, -0.574584, -0.575131, -0.235738, -0.000599, -0.161245, 0.133122, -0.367065, 0.339035, -0.195719, 0.038912, -0.124187, -0.171063, 0.195833, -0.373871, -0.282685, 0.237152, -0.137578, 0.116862, 0.099305, 0.117496, 0.100258, 0.118145, 0.129895, 0.13112, 0.099158, 0.130354, 0.115691, 0.121517, 0.12333, 0.123971, 0.151023]"
NC(=O)C1(CCCc2cnccn2)CCN(Cc2cccnc2)CC1,"[-0.70314, 0.593107, -0.57624, 0.026189, -0.172012, -0.11349, -0.204676, 0.228781, 0.003682, -0.277463, 0.029813, 0.052932, -0.337211, -0.195404, -0.021882, -0.21252, -0.074752, 0.041235, -0.096375, -0.14391, 0.079357, -0.350555, 0.054671, -0.014015, -0.195113, 0.347714, 0.329339, 0.075839, 0.075056, 0.075161, 0.081069, 0.100108, 0.099331, 0.106993, 0.097981, 0.099621, 0.092845, 0.065641, 0.071829, 0.062813, 0.044552, 0.083084, 0.099837, 0.11771, 0.082065, 0.083377, 0.055219, 0.058072, 0.089075, 0.084659]"
CCc1nn(C)c(OC)c1CNC1CCC(N(C)C)C1,"[-0.317772, -0.115763, 0.162336, -0.416429, 0.110035, -0.231135, 0.203105, -0.224348, -0.13071, -0.216715, 0.033034, -0.442973, 0.171943, -0.164847, -0.17059, 0.125889, -0.176302, -0.224057, -0.226926, -0.237038, 0.094006, 0.101442, 0.096179, 0.086444, 0.078799, 0.121573, 0.114851, 0.1207, 0.11001, 0.097707, 0.094484, 0.066616, 0.043921, 0.234464, 0.010215, 0.067942, 0.080623, 0.079849, 0.069541, 0.019092, 0.096274, 0.070632, 0.099028, 0.098599, 0.070046, 0.096012, 0.094307, 0.075906]"
CCC(CC)(CO)NS(=O)(=O)c1ccnc(Cl)c1,"[-0.316834, -0.159668, 0.236974, -0.154977, -0.32018, 0.043641, -0.521079, -0.598788, 1.165234, -0.574181, -0.558063, -0.026992, -0.141291, 0.12579, -0.348007, 0.307081, -0.117141, -0.190666, 0.099187, 0.1048, 0.108199, 0.077241, 0.086387, 0.088119, 0.075764, 0.100456, 0.098259, 0.109035, 0.06596, 0.07551, 0.371355, 0.295557, 0.13569, 0.104288, 0.153341]"
O=C(O)c1sc2cc(C(F)(F)F)cnc2c1-c1cccnc1,"[-0.502091, 0.652539, -0.51975, -0.181522, 0.11376, -0.022323, -0.051575, -0.168173, 0.763903, -0.249549, -0.241723, -0.250172, 0.105375, -0.305676, 0.171872, -0.015977, 0.004974, -0.07848, -0.135452, 0.099634, -0.33133, 0.064903, 0.401691, 0.138815, 0.103749, 0.121725, 0.127604, 0.090485, 0.092762]"
CCC(N)C(c1ccccc1Br)n1nc(C)nc1C,"[-0.319873, -0.151277, 0.171806, -0.699206, 0.019911, 0.01208, -0.115454, -0.092134, -0.078353, -0.139269, 0.064644, -0.096343, 0.049486, -0.406561, 0.396611, -0.40503, -0.548743, 0.333487, -0.41633, 0.104864, 0.098384, 0.09979, 0.080524, 0.063502, 0.054718, 0.286935, 0.268652, 0.076838, 0.101187, 0.111472, 0.113603, 0.121725, 0.134345, 0.135565, 0.139449, 0.14167, 0.133197, 0.154127]"
CCC(OCC(O)CN1CCOCC1)c1ccccc1,"[-0.318692, -0.144092, 0.150631, -0.303968, 0.005263, 0.201515, -0.566909, -0.1202, -0.194645, -0.078996, 0.051084, -0.304021, 0.043921, -0.068715, 0.047668, -0.146264, -0.101296, -0.111307, -0.101277, -0.134047, 0.098986, 0.097775, 0.102804, 0.077826, 0.081665, 0.042598, 0.061446, 0.058904, 0.03434, 0.363221, 0.0704, 0.080599, 0.066538, 0.090999, 0.053545, 0.051353, 0.046487, 0.077077, 0.05367, 0.066721, 0.102148, 0.102552, 0.100985, 0.103256, 0.108454]"
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC(=O)N3CCCC3)[C@H](C)[C@H]12,"[-0.422439, 0.305127, -0.584825, -0.219706, 0.52581, -0.457391, -0.257562, -0.01232, 0.650212, -0.545346, -0.528146, -0.003496, -0.127744, 0.433823, -0.522291, -0.151061, -0.002551, -0.140116, -0.132019, -0.010419, 0.015397, -0.358168, 0.080309, 0.122644, 0.117716, 0.127575, 0.025272, 0.38511, 0.127636, 0.431097, 0.081242, 0.069485, 0.085998, 0.078633, 0.085417, 0.078595, 0.072905, 0.066655, 0.08811, 0.111156, 0.111064, 0.11981, 0.0788]"
S([C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)C)C1CCCCC1,"[-0.214206, 0.124901, -0.297886, 0.098501, 0.056423, -0.532351, 0.112846, -0.580174, 0.168928, -0.565773, 0.054198, -0.461766, 0.635801, -0.574977, -0.480941, 0.050907, -0.163247, -0.118635, -0.125628, -0.114576, -0.158988, 0.06319, 0.055725, 0.064935, 0.064004, 0.39286, 0.044675, 0.364513, 0.059531, 0.383509, 0.098426, 0.288444, 0.145699, 0.147582, 0.147889, 0.069555, 0.070357, 0.076605, 0.063411, 0.067831, 0.062464, 0.061607, 0.064168, 0.069326, 0.077197, 0.083138]"
C[C@@]12CC[C@H]3C[C@]1(C#N)N(C(=O)c1ccccc1)C[C@@]23C,"[-0.379565, 0.094558, -0.178561, -0.159916, -0.028454, -0.222886, 0.149583, 0.27521, -0.442352, -0.232418, 0.483942, -0.530179, -0.026898, -0.115532, -0.089152, -0.095941, -0.089516, -0.113197, -0.078893, 0.097932, -0.369029, 0.114475, 0.123507, 0.120763, 0.087245, 0.092449, 0.080727, 0.075287, 0.075262, 0.1082, 0.109421, 0.112089, 0.108204, 0.105213, 0.106651, 0.115869, 0.078749, 0.086049, 0.11931, 0.114558, 0.117236]"
C[C@]1(C(=O)O)CC[C@@]2(C)[C@@H](CC[C@]3(C)/C(=C/O)C(=O)CC[C@H]23)C1,"[-0.374191, 0.061191, 0.641807, -0.561599, -0.547217, -0.158737, -0.176708, 0.132384, -0.381641, -0.015633, -0.144769, -0.183644, 0.163101, -0.391502, -0.254265, 0.220878, -0.440564, 0.459487, -0.53041, -0.23889, -0.143761, -0.075623, -0.201458, 0.110246, 0.116225, 0.115121, 0.418365, 0.079245, 0.084361, 0.078266, 0.072539, 0.109748, 0.111248, 0.110119, 0.046976, 0.077273, 0.073458, 0.072631, 0.068638, 0.106864, 0.111191, 0.108843, 0.085595, 0.383913, 0.112186, 0.107686, 0.080326, 0.080341, 0.05591, 0.077771, 0.08668]"
Cc1ccc(C)c(Nc2ncnc3[nH]ccc(=O)c23)c1,"[-0.369296, 0.161096, -0.179536, -0.152822, 0.061424, -0.365635, 0.170814, -0.344756, 0.433745, -0.464883, 0.297053, -0.517846, 0.400759, -0.300736, 0.10591, -0.323265, 0.446164, -0.532206, -0.30627, -0.24027, 0.115506, 0.117591, 0.117269, 0.10544, 0.106159, 0.121226, 0.11939, 0.123922, 0.283881, 0.087821, 0.335586, 0.118407, 0.148958, 0.119401]"
CC(C)c1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(=O)n(C)c1,"[-0.351902, 0.05701, -0.358962, 0.119248, -0.11791, -0.078034, -0.081417, 0.65058, -0.515483, -0.547033, -0.073184, -0.1578, 1.168295, -0.568502, -0.567544, -0.575748, 0.134655, -0.086197, -0.259771, 0.480882, -0.582592, -0.004016, -0.239613, -0.045258, 0.113139, 0.104353, 0.109773, 0.055531, 0.115431, 0.10421, 0.095992, 0.118867, 0.117563, 0.417953, 0.129891, 0.33349, 0.131624, 0.142802, 0.120712, 0.121133, 0.133318, 0.134516]"
NCc1nnn(-c2nccs2)c1-c1cccs1,"[-0.678822, 0.037074, 0.083613, -0.244327, -0.100025, 0.069384, 0.220716, -0.361883, 0.050057, -0.22371, 0.066342, 0.029179, -0.037911, -0.141152, -0.113486, -0.179786, 0.095881, 0.285237, 0.285026, 0.064837, 0.072551, 0.121667, 0.169181, 0.136292, 0.132717, 0.161346]"
CC(=O)NC1(C)C(O)OC(C)(CO)C(C)(O)C1(C)O,"[-0.481912, 0.629851, -0.562505, -0.46921, 0.137608, -0.3869, 0.331168, -0.551478, -0.376714, 0.223049, -0.425351, 0.033473, -0.526655, 0.214388, -0.425374, -0.55087, 0.251218, -0.400864, -0.545675, 0.139452, 0.147138, 0.147159, 0.268631, 0.111854, 0.125975, 0.118473, 0.056, 0.374107, 0.112485, 0.133002, 0.127672, 0.068029, 0.06326, 0.375748, 0.127243, 0.136759, 0.120876, 0.387813, 0.132465, 0.128518, 0.110244, 0.369849]"
O=c1cc(CSc2ncccn2)[nH]n1-c1nc2ccccc2o1,"[-0.50421, 0.527023, -0.415255, 0.273863, -0.204086, -0.046201, 0.344858, -0.372604, 0.15526, -0.207084, 0.164989, -0.389873, -0.286845, -0.137418, 0.480573, -0.471659, 0.136644, -0.151387, -0.113612, -0.097927, -0.195378, 0.176217, -0.242267, 0.189096, 0.1585, 0.14353, 0.10497, 0.136003, 0.106343, 0.259035, 0.128582, 0.108216, 0.10827, 0.133836]"
Cc1csc(NC(=O)C2CCCN2C2CCNCC2)n1,"[-0.387915, 0.292405, -0.337126, 0.045209, 0.331886, -0.425237, 0.526488, -0.499742, -0.006397, -0.149174, -0.134312, -0.020728, -0.238365, 0.122898, -0.20744, 0.018464, -0.44843, 0.025042, -0.209359, -0.483044, 0.126733, 0.126776, 0.126873, 0.168389, 0.320818, 0.062046, 0.089843, 0.082958, 0.080584, 0.079389, 0.048842, 0.062108, 0.02115, 0.070646, 0.085504, 0.054118, 0.062012, 0.23517, 0.06161, 0.062498, 0.085985, 0.070826]"
CCOC(=O)c1c(Cn2ccnc2)oc2ccccc12,"[-0.367943, 0.121925, -0.268052, 0.601513, -0.547512, -0.247701, 0.245955, -0.110644, 0.031904, -0.13489, -0.04926, -0.413143, 0.073205, -0.195146, 0.206392, -0.194759, -0.086465, -0.116386, -0.121433, -0.005817, 0.117562, 0.117954, 0.117429, 0.068109, 0.068693, 0.124507, 0.12697, 0.136158, 0.118286, 0.115403, 0.138665, 0.108795, 0.109461, 0.110265]"
Cn1nccc1-c1nnc(Nc2ccn(Cc3ccccc3)n2)s1,"[-0.247933, 0.209077, -0.325266, -0.016677, -0.269938, 0.048084, 0.085544, -0.187129, -0.323209, 0.29649, -0.367895, 0.291865, -0.314154, -0.072389, 0.182978, -0.095343, 0.074534, -0.155066, -0.089632, -0.10639, -0.088286, -0.137153, -0.403273, -0.004927, 0.117622, 0.132593, 0.11867, 0.124038, 0.146753, 0.331705, 0.158784, 0.140115, 0.098565, 0.114829, 0.10696, 0.10522, 0.106114, 0.106064, 0.108056]"
CN(C)C1=NC(c2ccccc2)=NS(N(C)C)=N1,"[-0.213702, -0.077329, -0.214296, 0.528537, -0.585716, 0.445405, 0.004718, -0.103638, -0.102778, -0.084697, -0.104315, -0.102441, -0.592803, 0.683513, -0.189757, -0.219114, -0.221178, -0.633931, 0.109297, 0.108638, 0.100453, 0.098098, 0.112411, 0.105278, 0.105951, 0.105437, 0.101319, 0.106087, 0.105219, 0.117469, 0.10963, 0.08422, 0.118222, 0.084654, 0.11114]"
O=C(OCC)C1=C(C)N(Cc2ccccc2)C(=O)C1CC#N,"[-0.54934, 0.579678, -0.29103, 0.126965, -0.367952, -0.290727, 0.282573, -0.408392, -0.164146, -0.060257, 0.072108, -0.139418, -0.089501, -0.103294, -0.093776, -0.150913, 0.491175, -0.488875, -0.082661, -0.174352, 0.335206, -0.477055, 0.06234, 0.060391, 0.115048, 0.114696, 0.117811, 0.147942, 0.145069, 0.133512, 0.107702, 0.096187, 0.109935, 0.107652, 0.104868, 0.105873, 0.106564, 0.12597, 0.144905, 0.137518]"
O=C(OCC)Nc1nc(N)c2c(c1)NC1C(=N2)Cc2c(cccc2)C1,"[-0.584694, 0.734511, -0.347963, 0.132652, -0.362139, -0.474531, 0.436368, -0.530588, 0.407451, -0.657197, -0.088547, 0.246502, -0.454063, -0.375315, 0.105604, 0.231676, -0.365792, -0.24313, 0.062744, 0.053883, -0.155067, -0.109184, -0.104706, -0.154728, -0.222984, 0.065589, 0.062077, 0.112951, 0.113055, 0.11421, 0.324405, 0.325518, 0.352893, 0.139058, 0.300594, 0.059686, 0.111277, 0.11322, 0.107622, 0.103688, 0.103815, 0.110403, 0.102409, 0.096767]"
O=C(C1=C(c2ccccc2)C(C#N)(C#N)C(C#N)=C1N)CCC,"[-0.432309, 0.492852, -0.142157, 0.07068, 0.028839, -0.125292, -0.080763, -0.081984, -0.079048, -0.125153, 0.070699, 0.268453, -0.375327, 0.267917, -0.375786, -0.239389, 0.289108, -0.461334, 0.3118, -0.574275, -0.265408, -0.059797, -0.326012, 0.117762, 0.112864, 0.110737, 0.112459, 0.117269, 0.360204, 0.33762, 0.115469, 0.115285, 0.070473, 0.070744, 0.099577, 0.100615, 0.102607]"
C=CCNc1nc(-c2c(C(=O)OC)c(C)n(C3CC3)c2C)cs1,"[-0.3413, -0.064333, 0.020168, -0.408234, 0.307745, -0.458865, 0.216479, -0.104278, -0.275012, 0.592313, -0.532529, -0.252355, -0.130119, 0.195283, -0.395324, -0.073045, 0.093722, -0.249686, -0.246155, 0.14542, -0.382544, -0.274622, -0.002913, 0.138623, 0.133438, 0.097593, 0.088913, 0.082303, 0.295138, 0.10436, 0.0972, 0.09605, 0.127468, 0.129764, 0.121538, 0.077434, 0.127383, 0.122164, 0.128948, 0.122685, 0.12459, 0.11913, 0.121047, 0.164414]"
CSc1sc(C(=O)O)c2c1CC(CN)CC2,"[-0.350065, -0.035938, -0.089929, 0.056797, -0.233566, 0.67578, -0.515126, -0.540272, 0.062068, 0.030712, -0.185228, 0.01003, 0.041406, -0.696067, -0.153621, -0.150424, 0.152608, 0.130617, 0.139817, 0.418644, 0.085344, 0.089311, 0.063187, 0.03412, 0.057619, 0.275698, 0.281073, 0.080387, 0.079745, 0.091568, 0.093702]"
Cc1cc(NC(=O)NC2CCNCC2)c(C)n1C,"[-0.385048, 0.159095, -0.398835, 0.108645, -0.455225, 0.675476, -0.574534, -0.537967, 0.192835, -0.215496, 0.023529, -0.451754, 0.028314, -0.225466, 0.021322, -0.367105, -0.018746, -0.216543, 0.138075, 0.113264, 0.114143, 0.145093, 0.308998, 0.29103, 0.054155, 0.07691, 0.081581, 0.063936, 0.047371, 0.239782, 0.059685, 0.05671, 0.07905, 0.081251, 0.123059, 0.108962, 0.121603, 0.111316, 0.120679, 0.100851]"
O=C1N(COC(=O)[C@H]2C(C)(C)[C@@H]2C=C(C)C)C(=O)CN1CC#C,"[-0.528832, 0.58357, -0.295167, 0.183529, -0.320069, 0.628168, -0.541021, -0.269009, 0.220696, -0.390403, -0.380371, -0.051813, -0.228313, 0.199041, -0.385509, -0.373271, 0.548303, -0.489969, -0.170955, -0.219375, 0.017742, -0.004107, -0.353736, 0.08866, 0.096604, 0.129671, 0.112802, 0.11384, 0.116881, 0.109829, 0.116164, 0.115411, 0.094824, 0.09208, 0.11433, 0.112355, 0.115034, 0.117938, 0.11545, 0.117785, 0.131618, 0.128588, 0.119668, 0.109851, 0.251491]"
O=C(Nc1cccnc1)C1C2CCC(C2)N1Cc1nccs1,"[-0.527012, 0.538266, -0.425684, 0.209372, -0.151875, -0.130257, 0.057679, -0.354988, -0.02062, -0.053371, -0.017169, -0.157515, -0.176913, 0.107394, -0.230535, -0.215053, -0.095525, 0.19122, -0.406036, 0.027155, -0.235264, 0.053221, 0.316574, 0.135318, 0.127543, 0.08645, 0.109898, 0.094024, 0.079179, 0.072195, 0.085155, 0.075274, 0.081354, 0.067854, 0.096883, 0.105429, 0.10896, 0.088273, 0.114743, 0.168406]"
Nc1cc(I)c2cccnc2c1O,"[-0.625344, 0.198395, -0.219085, 0.012518, -0.10793, -0.0096, -0.06429, -0.161072, 0.12047, -0.369806, 0.100796, 0.120786, -0.461384, 0.320078, 0.319339, 0.135337, 0.103786, 0.120048, 0.084916, 0.38204]"
CCCC(C(O)OCC)C(O)n1nnc2ccccc12,"[-0.325171, -0.067847, -0.149505, -0.159043, 0.383829, -0.588285, -0.336356, 0.121046, -0.358429, 0.295077, -0.545993, -0.000691, -0.11229, -0.273884, 0.107188, -0.133907, -0.111397, -0.081348, -0.165885, 0.080255, 0.101794, 0.098435, 0.098347, 0.069557, 0.056145, 0.074332, 0.071671, 0.093879, 0.029608, 0.385356, 0.045105, 0.044187, 0.111136, 0.108753, 0.111327, 0.055233, 0.392751, 0.128494, 0.110352, 0.110708, 0.125464]"
COc1ccc(-c2ccc(CN)c(F)c2)c(F)c1,"[-0.13185, -0.208281, 0.286358, -0.242528, -0.085495, -0.100539, 0.107182, -0.164741, -0.118097, -0.066293, 0.04631, -0.697144, 0.252686, -0.156195, -0.275636, 0.286249, -0.150454, -0.374136, 0.111732, 0.098781, 0.098788, 0.133288, 0.112384, 0.111824, 0.110942, 0.072341, 0.069146, 0.289319, 0.288474, 0.144007, 0.151574]"
CCOC(=O)C1CN(Cc2ccccc2)CCC1(F)F,"[-0.374268, 0.126101, -0.289039, 0.613761, -0.530384, -0.297759, -0.039919, -0.198006, -0.077397, 0.081483, -0.138135, -0.091436, -0.110607, -0.090937, -0.155017, -0.004728, -0.312685, 0.562787, -0.241115, -0.247405, 0.119334, 0.11571, 0.117922, 0.064037, 0.070509, 0.127085, 0.083729, 0.071827, 0.056788, 0.08597, 0.102157, 0.101177, 0.100838, 0.101736, 0.1068, 0.068759, 0.058941, 0.133289, 0.128096]"
O=C1C(=C)[C@H]2[C@@H](O)[C@]13[C@H]([C@@]1(C)[C@@H](C(C)(C)CCC1)[C@@H](O)C3)[C@@H](O)C2,"[-0.447401, 0.395821, -0.015773, -0.269, -0.079811, 0.177652, -0.539229, -0.046978, -0.112757, 0.158098, -0.394786, -0.132736, 0.228831, -0.385994, -0.390072, -0.188752, -0.119239, -0.189606, 0.249572, -0.527198, -0.252601, 0.233778, -0.559161, -0.220152, 0.138657, 0.146123, 0.083245, 0.066728, 0.365791, 0.081014, 0.105813, 0.102872, 0.116894, 0.061692, 0.103749, 0.107176, 0.091815, 0.094923, 0.101194, 0.105084, 0.070344, 0.073764, 0.06345, 0.067543, 0.078125, 0.073243, 0.017591, 0.367663, 0.083977, 0.090887, 0.023921, 0.370544, 0.086009, 0.087663]"
O=C(O)C(F)(Oc1cccc(-c2ccccc2)c1)C(=O)O,"[-0.502009, 0.559536, -0.506491, 0.229653, -0.166571, -0.303861, 0.276663, -0.236295, -0.051421, -0.170488, 0.089049, 0.057803, -0.146974, -0.096592, -0.113349, -0.097665, -0.14884, -0.246257, 0.578193, -0.501722, -0.487987, 0.464791, 0.134097, 0.118816, 0.117342, 0.113719, 0.111144, 0.110776, 0.11124, 0.114912, 0.144628, 0.44416]"
Cc1cc(N(CC2CCC2)S(=O)(=O)c2cccc(C#N)c2)no1,"[-0.409338, 0.32817, -0.421793, 0.317483, -0.291875, -0.041007, 0.013581, -0.164808, -0.125211, -0.167972, 1.106927, -0.527498, -0.524458, -0.100975, -0.049581, -0.066865, -0.077472, 0.0596, 0.27327, -0.423257, -0.091083, -0.329653, -0.093546, 0.143688, 0.145948, 0.144818, 0.178354, 0.101989, 0.087489, 0.042636, 0.07646, 0.079313, 0.069881, 0.072056, 0.074518, 0.069117, 0.118153, 0.126963, 0.135557, 0.14042]"
Clc1c(CCl)cc(CNc2[nH]c(=O)[nH]c(=O)c2)cc1,"[-0.107873, 0.104071, 0.037246, -0.068586, -0.182861, -0.170013, 0.065314, -0.0072, -0.398174, 0.446272, -0.471832, 0.711106, -0.61662, -0.511711, 0.611875, -0.580508, -0.537299, -0.121343, -0.143266, 0.114431, 0.120902, 0.122802, 0.083298, 0.082159, 0.303891, 0.34243, 0.35409, 0.163218, 0.122968, 0.131212]"
NC(=O)C1CN(Cc2c3ccccc3cc3ccccc23)CCO1,"[-0.703264, 0.576576, -0.587568, 0.069823, -0.091558, -0.184117, -0.07059, -0.00418, 0.019951, -0.140511, -0.096036, -0.103128, -0.135687, 0.067368, -0.19434, 0.070277, -0.146654, -0.098449, -0.098804, -0.132832, 0.028417, -0.073163, 0.045104, -0.308838, 0.342251, 0.358514, 0.071017, 0.064921, 0.087422, 0.082896, 0.056369, 0.09552, 0.106583, 0.106176, 0.107016, 0.115446, 0.109837, 0.105078, 0.107228, 0.09969, 0.067699, 0.080313, 0.05133, 0.076897]"
Clc1c(C2N(OCC)C(=O)CN2C(=O)OC)ccc(Cl)c1,"[-0.08674, 0.134178, -0.038949, 0.162928, -0.125343, -0.184448, 0.090932, -0.362342, 0.501353, -0.472997, -0.161961, -0.271206, 0.654095, -0.560711, -0.271509, -0.119202, -0.080307, -0.159612, 0.177717, -0.126505, -0.221861, 0.077736, 0.064573, 0.058378, 0.11469, 0.118102, 0.118231, 0.118261, 0.129862, 0.113435, 0.105001, 0.102975, 0.122174, 0.130549, 0.148522]"
CCNC(C)C(=O)c1cc(Br)cs1,"[-0.366697, 0.064908, -0.457477, 0.095364, -0.374652, 0.393042, -0.468916, -0.090767, -0.167375, 0.096594, -0.096101, -0.221887, 0.160539, 0.105182, 0.104325, 0.109645, 0.055478, 0.064533, 0.238659, 0.078977, 0.122593, 0.114562, 0.119801, 0.14105, 0.178619]"
[S+](O)(c1nccn1-c1ccc(C2=NNC(=O)CC2)cc1)C,"[0.727496, -0.535292, 0.02434, -0.341993, 0.024462, -0.029932, 0.007754, 0.126549, -0.155635, -0.10439, 0.042352, 0.156433, -0.232096, -0.269427, 0.565663, -0.541522, -0.245914, -0.174714, -0.095794, -0.162645, -0.467593, 0.463313, 0.141019, 0.163802, 0.137357, 0.12292, 0.319451, 0.132214, 0.130252, 0.108523, 0.106468, 0.12129, 0.13585, 0.202151, 0.191449, 0.205838]"
O=C(Oc1c2c(ccc1)C(=O)C(N1CC1)=CC2=O)c1ccc(C)cc1,"[-0.512157, 0.602233, -0.308885, 0.280017, -0.152929, -0.03079, -0.100967, -0.054368, -0.173674, 0.384725, -0.413112, 0.12189, -0.141433, -0.120859, -0.123215, -0.315831, 0.447591, -0.447293, -0.081193, -0.071875, -0.16665, 0.180536, -0.381379, -0.163823, -0.087333, 0.118147, 0.117207, 0.14336, 0.115158, 0.115787, 0.121487, 0.116902, 0.155359, 0.116486, 0.114979, 0.124555, 0.120609, 0.120834, 0.113529, 0.116373]"
Clc1ccc(S(=O)(=O)N2C(c3ccccc3)C2)cc1,"[-0.120264, 0.176773, -0.15445, -0.046452, -0.113916, 1.140752, -0.578681, -0.564874, -0.36153, 0.049762, 0.070421, -0.139421, -0.093452, -0.110811, -0.091755, -0.153356, -0.114789, -0.050832, -0.148174, 0.142448, 0.126534, 0.098953, 0.101059, 0.105451, 0.104044, 0.104822, 0.111439, 0.122531, 0.122523, 0.127129, 0.138119]"
Cn1c2c(c(=O)n(C)c1=O)CN(CC1CCCO1)CN2,"[-0.202058, -0.171053, 0.323541, -0.306837, 0.48607, -0.558678, -0.187338, -0.200217, 0.576445, -0.585291, -0.008271, -0.235916, -0.110254, 0.185996, -0.182456, -0.15313, 0.067924, -0.325294, 0.116944, -0.413256, 0.136084, 0.110423, 0.110802, 0.115526, 0.109793, 0.120093, 0.083146, 0.049883, 0.081526, 0.077535, 0.040944, 0.082537, 0.084211, 0.079145, 0.078108, 0.036564, 0.062373, 0.083443, 0.052465, 0.288529]"
C=C1C2=C(C(=O)C(C)=C(N)C2=O)N2C[C@@H]3N[C@@H]3[C@]12OC,"[-0.344499, 0.060752, -0.225326, 0.115818, 0.351079, -0.462314, -0.150077, -0.333865, 0.179248, -0.556845, 0.362671, -0.464834, -0.135674, -0.04449, 0.039272, -0.460596, -0.063073, 0.300485, -0.282115, -0.125971, 0.133397, 0.140979, 0.107574, 0.107853, 0.121869, 0.331714, 0.342062, 0.088159, 0.101693, 0.095412, 0.285678, 0.109419, 0.10566, 0.084943, 0.083937]"
CSc1nnc(C(C)c2ccccc2)n1C1CC1,"[-0.33605, -0.040023, 0.184489, -0.320225, -0.300697, 0.233835, -0.02946, -0.344985, 0.083308, -0.141523, -0.091382, -0.111535, -0.094995, -0.155234, -0.108142, 0.095597, -0.244989, -0.242169, 0.141386, 0.155837, 0.141447, 0.081765, 0.115538, 0.113635, 0.113863, 0.10558, 0.105171, 0.102832, 0.102483, 0.104876, 0.082231, 0.128398, 0.124829, 0.120543, 0.123763]"
Cc1cc2c(C(=O)O)c(O)c(O)c(C(C)C)c2cc1C,"[-0.365186, 0.103704, -0.217102, 0.054085, -0.239148, 0.697853, -0.561878, -0.550135, 0.219177, -0.45658, 0.142251, -0.482771, -0.094347, 0.105744, -0.364632, -0.370595, 0.022209, -0.219149, 0.101103, -0.362995, 0.114278, 0.114848, 0.120281, 0.110981, 0.425114, 0.400237, 0.381241, 0.06415, 0.120787, 0.092575, 0.120441, 0.116353, 0.10193, 0.111656, 0.100438, 0.113922, 0.11345, 0.115708]"
O=C1OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,"[-0.503091, 0.570129, -0.285288, 0.039917, -0.101028, -0.033759, -0.202639, 0.135427, -0.095382, 0.463348, -0.561679, -0.061393, 0.013315, -0.125115, 0.036697, -0.1332, -0.091896, -0.076494, -0.16205, 0.199287, -0.366167, 0.15335, 0.106544, 0.107108, 0.14521, 0.119009, 0.120365, 0.129989, 0.111101, 0.1122, 0.112426, 0.123758]"
NC(CSc1ccc(Cl)cc1)c1ccccc1,"[-0.700997, 0.182634, -0.191733, -0.148529, 0.063698, -0.108743, -0.151372, 0.159132, -0.142427, -0.15246, -0.109811, 0.053895, -0.130073, -0.098046, -0.108988, -0.096377, -0.155496, 0.282711, 0.286829, 0.0318, 0.100541, 0.106665, 0.119777, 0.130173, 0.130907, 0.124284, 0.102943, 0.104184, 0.104214, 0.10373, 0.106933]"
[O-][N+](=O)c1c2c(ccc1)Nc1c(ccc([N+]([O-])=O)c1)N2,"[-0.390921, 0.58563, -0.416069, -0.037816, 0.146239, 0.156935, -0.186519, -0.085757, -0.157777, -0.346582, 0.166835, 0.178677, -0.179642, -0.122034, 0.048142, 0.581476, -0.408528, -0.408546, -0.240421, -0.315529, 0.133463, 0.118125, 0.128603, 0.315061, 0.144207, 0.134615, 0.147783, 0.310349]"
CC(C)(C)N(C(=O)O)c1c(Cl)ccc2c1OCO2,"[-0.421286, 0.383823, -0.418858, -0.408657, -0.290105, 0.74105, -0.614381, -0.572424, 0.056668, 0.067645, -0.10746, -0.165823, -0.181222, 0.159416, 0.088093, -0.221069, 0.224887, -0.251387, 0.127403, 0.110444, 0.11843, 0.112588, 0.124291, 0.119527, 0.113306, 0.119338, 0.12969, 0.427225, 0.128955, 0.142697, 0.078206, 0.078988]"
Cc1c2c(c(C)n1-c1ccccc1)C1(NCC2)C(=O)Nc2ccccc21,"[-0.37354, 0.103006, -0.076374, -0.180713, 0.134759, -0.375296, -0.103644, 0.178082, -0.169415, -0.084686, -0.109315, -0.086366, -0.167311, 0.120453, -0.453139, 0.025004, -0.162411, 0.515737, -0.530721, -0.424245, 0.195075, -0.206059, -0.085404, -0.134593, -0.105886, -0.051976, 0.111575, 0.125366, 0.117273, 0.120135, 0.115283, 0.121282, 0.127386, 0.108421, 0.107192, 0.106768, 0.127006, 0.249191, 0.063882, 0.070529, 0.077432, 0.080524, 0.344164, 0.12238, 0.101207, 0.103622, 0.10836]"
Cc1ccc(C(=O)NC(N(C)C)C(Cl)(Cl)Cl)cc1,"[-0.377033, 0.168829, -0.158323, -0.11102, -0.053959, 0.544528, -0.55291, -0.471342, 0.142963, -0.135675, -0.226667, -0.229937, 0.246183, -0.109453, -0.110874, -0.110087, -0.091768, -0.154983, 0.119075, 0.119225, 0.122069, 0.111806, 0.111621, 0.294366, 0.100005, 0.103728, 0.080099, 0.109477, 0.11658, 0.082434, 0.097931, 0.11243, 0.110679]"
O=C(O)CC(c1cccc(Cl)c1)c1nnn[nH]1,"[-0.561168, 0.705513, -0.546538, -0.303738, -0.062736, 0.096939, -0.162513, -0.063643, -0.164763, 0.170064, -0.133721, -0.203887, 0.293322, -0.315873, -0.085439, -0.111768, -0.185997, 0.424867, 0.144868, 0.142749, 0.099975, 0.112949, 0.114065, 0.128498, 0.126228, 0.341745]"
Cn1cnc(C2NCCC2NC(=O)OC(C)(C)C)c1,"[-0.227922, 0.060631, 0.064886, -0.449501, 0.11069, 0.066977, -0.459835, 0.023495, -0.212102, 0.16397, -0.515369, 0.72904, -0.596432, -0.386083, 0.456105, -0.436223, -0.440722, -0.426998, -0.190855, 0.117191, 0.125044, 0.114662, 0.114827, 0.052028, 0.241449, 0.069, 0.041541, 0.087253, 0.089892, 0.06324, 0.311481, 0.118964, 0.122083, 0.125471, 0.125047, 0.121348, 0.125931, 0.120937, 0.119985, 0.121773, 0.137099]"
CC1CCc2c(sc(N(CCC(=O)O)C(C)C)c2C(N)=O)C1,"[-0.363997, 0.093035, -0.155791, -0.146889, 0.02545, -0.040366, -0.069521, 0.117833, -0.161194, 0.004023, -0.336429, 0.702266, -0.534464, -0.555891, 0.222476, -0.399319, -0.389512, -0.286949, 0.642051, -0.693472, -0.583269, -0.176845, 0.102342, 0.102672, 0.102438, 0.045355, 0.074917, 0.072355, 0.070777, 0.088847, 0.081023, 0.07895, 0.132489, 0.118979, 0.414055, 0.046358, 0.118473, 0.112385, 0.125808, 0.111432, 0.116798, 0.123392, 0.335738, 0.345309, 0.087656, 0.078228]"
OCC(O)C(O)c1nn(-c2ccccc2)c2nc3ccccc3nc12,"[-0.547284, 0.038768, 0.144047, -0.57004, 0.151509, -0.548905, 0.074736, -0.230565, 0.04819, 0.167261, -0.181611, -0.075744, -0.118259, -0.07775, -0.183287, 0.22107, -0.349013, 0.181432, -0.166746, -0.069082, -0.08354, -0.155447, 0.160282, -0.307466, 0.07079, 0.380722, 0.057809, 0.059556, 0.053571, 0.390948, 0.058187, 0.378784, 0.119094, 0.109401, 0.104808, 0.109377, 0.112206, 0.126353, 0.10968, 0.112697, 0.12346]"
Cn1cc(S(=O)(=O)Oc2ccccc2F)c(=O)n(C)c1=O,"[-0.228975, -0.050118, 0.123337, -0.359887, 1.243909, -0.532477, -0.539531, -0.375786, 0.171802, -0.191583, -0.09492, -0.087221, -0.216146, 0.195054, -0.139422, 0.517885, -0.500124, -0.169518, -0.20493, 0.563913, -0.540105, 0.124543, 0.140234, 0.128292, 0.131555, 0.141654, 0.113027, 0.112942, 0.1436, 0.131927, 0.12232, 0.124748]"
CC(C)c1nc2scc(-c3ccccn3)n2c1CC#N,"[-0.355497, 0.089133, -0.354068, 0.103772, -0.454058, 0.211433, 0.082714, -0.270563, 0.113215, 0.196137, -0.180441, -0.030671, -0.141131, 0.109501, -0.353316, -0.070616, 0.014557, -0.19429, 0.337523, -0.470611, 0.102722, 0.106056, 0.109399, 0.052635, 0.111778, 0.106266, 0.103316, 0.181927, 0.132384, 0.11813, 0.125151, 0.092103, 0.148712, 0.126698]"
Brc1cc(C(=O)n2ncc([N+]([O-])=O)c2)ccc1,"[-0.118068, 0.118641, -0.137685, -0.026845, 0.500761, -0.44909, 0.061776, -0.243496, -0.00564, -0.039599, 0.60646, -0.390556, -0.393865, -0.02951, -0.090687, -0.062805, -0.112496, 0.135263, 0.154909, 0.160686, 0.113082, 0.120124, 0.12864]"
COC(=O)CN(C(=O)C#Cc1ccccc1)C(C)C,"[-0.126169, -0.265092, 0.594955, -0.505803, -0.176532, -0.197664, 0.547668, -0.544431, -0.224506, -0.027912, 0.111709, -0.114266, -0.09354, -0.082051, -0.095499, -0.123364, 0.213236, -0.391608, -0.391991, 0.111065, 0.101664, 0.105057, 0.124077, 0.132047, 0.117733, 0.112051, 0.109605, 0.112101, 0.118704, 0.051457, 0.112652, 0.116899, 0.11791, 0.122433, 0.116268, 0.111139]"
CCC(=NOC(=O)c1cccc(C)c1)C(=O)c1cccs1,"[-0.312467, -0.135401, 0.138148, -0.184681, -0.169731, 0.554402, -0.494999, -0.062702, -0.110377, -0.089586, -0.141384, 0.16611, -0.378471, -0.153566, 0.392117, -0.43674, -0.127737, -0.084761, -0.120448, -0.147384, 0.120061, 0.114047, 0.108017, 0.10557, 0.101774, 0.104528, 0.107752, 0.109325, 0.112611, 0.12225, 0.119446, 0.122479, 0.121409, 0.137861, 0.134855, 0.157675]"
COc1nc(CC(C)C)nc(NC2CCCCC2C)c1N,"[-0.116676, -0.221776, 0.338638, -0.515663, 0.439823, -0.250421, 0.143422, -0.368303, -0.365949, -0.521851, 0.345889, -0.402552, 0.13902, -0.178257, -0.113954, -0.123008, -0.150641, 0.026666, -0.357998, -0.05298, -0.637692, 0.098549, 0.098207, 0.101833, 0.103989, 0.096918, 0.041804, 0.102745, 0.100319, 0.099709, 0.096644, 0.095887, 0.098172, 0.268891, 0.050539, 0.077081, 0.076711, 0.062647, 0.065584, 0.065534, 0.066078, 0.068279, 0.06451, 0.051103, 0.104576, 0.100845, 0.098398, 0.293442, 0.295269]"
CC1CCCN(c2cc(-c3ccccc3)[o+]c3ccccc23)C1,"[-0.363583, 0.062162, -0.160109, -0.150232, -0.036226, 1.8e-05, 0.257766, -0.34661, 0.302762, -0.008667, -0.10817, -0.086081, -0.065427, -0.082239, -0.105713, -0.165708, 0.253918, -0.191862, -0.03353, -0.09763, -0.090833, -0.090805, -0.08587, 0.117606, 0.111167, 0.111425, 0.052382, 0.0798, 0.093077, 0.105822, 0.084245, 0.092473, 0.097738, 0.154564, 0.113932, 0.114182, 0.11579, 0.115169, 0.117979, 0.153558, 0.125381, 0.126088, 0.114617, 0.096231, 0.099443]"
O=C1C2=C(OC1C)OC(CCCCCCC)C(O)(C)C2O,"[-0.499685, 0.37952, -0.385839, 0.442898, -0.275269, 0.14377, -0.378657, -0.237234, 0.131602, -0.185422, -0.121528, -0.125072, -0.129945, -0.126438, -0.075686, -0.329491, 0.26606, -0.571172, -0.432044, 0.18581, -0.549053, 0.087988, 0.132063, 0.126429, 0.126187, 0.070701, 0.092789, 0.095301, 0.070604, 0.073065, 0.068094, 0.068819, 0.066362, 0.067129, 0.064579, 0.061014, 0.056325, 0.059949, 0.095826, 0.097321, 0.096786, 0.391531, 0.129988, 0.121982, 0.128374, 0.041055, 0.382615]"
O=C(C1CC1)N1CC2=C(C1)C1CN(CC3CC3)S(=O)(=O)C1CC2,"[-0.561467, 0.505964, -0.13926, -0.21293, -0.213113, -0.197411, -0.060294, 0.016885, -0.014432, -0.047514, -0.037595, -0.046756, -0.325844, -0.022833, -0.016708, -0.239255, -0.247464, 1.13231, -0.584171, -0.579758, -0.164878, -0.12373, -0.143418, 0.108862, 0.118069, 0.114351, 0.11656, 0.117959, 0.081623, 0.073289, 0.088791, 0.07884, 0.085733, 0.073477, 0.095601, 0.080234, 0.063747, 0.087989, 0.115034, 0.113685, 0.11188, 0.11056, 0.118419, 0.08906, 0.093199, 0.089646, 0.097063]"
CC(C)(C(=O)O)n1nnc(C(=O)OC2CCCCC2)c1N,"[-0.400853, 0.183967, -0.406655, 0.613868, -0.523885, -0.502113, -0.041637, -0.121906, -0.198224, -0.185831, 0.582408, -0.557377, -0.305347, 0.21041, -0.191547, -0.118945, -0.129472, -0.117511, -0.19942, 0.333111, -0.63613, 0.128141, 0.137059, 0.13017, 0.144762, 0.126086, 0.141981, 0.427104, 0.048062, 0.088007, 0.084362, 0.069442, 0.06652, 0.068751, 0.065153, 0.068969, 0.070778, 0.084502, 0.087734, 0.338113, 0.337397]"
Cc1cc(S(=O)(=O)NC2CCCC2)cc(N)c1Cl,"[-0.371921, 0.133729, -0.192217, -0.080017, 1.166648, -0.578772, -0.589585, -0.591996, 0.196494, -0.17844, -0.11777, -0.113799, -0.181878, -0.214812, 0.262236, -0.650058, -0.030616, -0.092642, 0.129758, 0.122848, 0.122641, 0.12311, 0.31731, 0.049701, 0.081578, 0.082279, 0.067105, 0.066163, 0.061717, 0.063277, 0.071415, 0.076127, 0.134599, 0.318053, 0.337736]"
Cc1oc(-c2cccs2)nc1CS(=O)(=O)c1nncn1C,"[-0.399485, 0.229951, -0.202171, 0.350242, -0.09307, -0.128745, -0.113935, -0.179699, 0.113951, -0.449843, 0.065325, -0.322756, 1.074833, -0.566895, -0.550894, 0.0054, -0.225929, -0.245335, 0.069087, 0.076176, -0.236885, 0.149881, 0.137915, 0.143776, 0.139033, 0.133072, 0.156594, 0.162511, 0.172767, 0.150006, 0.130416, 0.137318, 0.117388]"
CCC(C)Oc1cc(C(=O)N(C)c2c(C)noc2C)ccn1,"[-0.321403, -0.140782, 0.251033, -0.40474, -0.293327, 0.438307, -0.281379, 0.042489, 0.476669, -0.529496, -0.101836, -0.221512, -0.078849, 0.19915, -0.374331, -0.299645, -0.082254, 0.239058, -0.404688, -0.221986, 0.124792, -0.4293, 0.10208, 0.100816, 0.099073, 0.079174, 0.080559, 0.039958, 0.121869, 0.115395, 0.123316, 0.14829, 0.113274, 0.1022, 0.124136, 0.133116, 0.137507, 0.142113, 0.148702, 0.140404, 0.14807, 0.125959, 0.088019]"
CC(=O)NC1C(=O)CC(c2ccccc2)N(C)C1c1ccccc1,"[-0.479582, 0.630619, -0.585356, -0.436431, -0.006372, 0.469692, -0.475804, -0.321307, 0.088291, 0.052864, -0.134053, -0.096785, -0.103473, -0.095404, -0.145553, -0.199312, -0.223773, 0.029002, 0.055499, -0.13955, -0.099977, -0.104747, -0.095944, -0.124507, 0.151396, 0.149068, 0.142914, 0.301197, 0.099497, 0.122129, 0.124788, 0.061419, 0.106893, 0.104919, 0.101223, 0.103771, 0.105897, 0.102498, 0.080846, 0.104745, 0.06139, 0.104594, 0.102797, 0.101457, 0.104965, 0.103558]"
Cc1c(NCc2nc(-c3cccs3)no2)cccc1-n1cnnn1,"[-0.363536, -0.001791, 0.173303, -0.381294, -0.084807, 0.385201, -0.47489, 0.308942, -0.066547, -0.117964, -0.113833, -0.174919, 0.11422, -0.267929, -0.092003, -0.18964, -0.061097, -0.189794, 0.089661, 0.096327, 0.078866, -0.278849, -0.087561, -0.138822, 0.123821, 0.124689, 0.125492, 0.268073, 0.120678, 0.125328, 0.135349, 0.133423, 0.15761, 0.123027, 0.113624, 0.129217, 0.158425]"
COc1ccc(N2CC(C)(C)NC(C)(C)C2)cc1OC,"[-0.132641, -0.233081, 0.095495, -0.176813, -0.218041, 0.194593, -0.159822, -0.095562, 0.32903, -0.40788, -0.419231, -0.520305, 0.32246, -0.415406, -0.407443, -0.096127, -0.326369, 0.177996, -0.195874, -0.1317, 0.103499, 0.084341, 0.089431, 0.123529, 0.113728, 0.089761, 0.06303, 0.115065, 0.104373, 0.113426, 0.108362, 0.111873, 0.113951, 0.252284, 0.10671, 0.110479, 0.113447, 0.114148, 0.115354, 0.105066, 0.062439, 0.087098, 0.130303, 0.098862, 0.093399, 0.092762]"
COC1CCC(c2ccccc2O)n2nc(N)nc21,"[-0.131137, -0.261761, 0.124795, -0.184503, -0.176857, 0.086957, -0.068294, -0.10959, -0.1401, -0.073223, -0.257056, 0.283294, -0.495323, 0.070674, -0.468215, 0.513816, -0.680987, -0.552193, 0.219248, 0.080105, 0.078387, 0.099739, 0.057784, 0.097623, 0.098421, 0.088908, 0.104712, 0.075551, 0.108441, 0.10585, 0.105631, 0.125312, 0.401892, 0.337117, 0.334982]"
NS(=O)(=O)NC1c2ccccc2Oc2ccccc21,"[-0.801598, 1.360438, -0.628557, -0.628608, -0.577359, 0.149059, -0.084343, -0.11003, -0.125149, -0.077027, -0.213421, 0.224734, -0.223133, 0.218935, -0.207247, -0.082994, -0.129867, -0.113926, -0.074446, 0.371032, 0.385149, 0.324459, 0.082929, 0.114388, 0.111145, 0.114502, 0.141027, 0.135028, 0.114055, 0.112894, 0.117929]"
COc1cc(OC)c(C2(N)CCCCC2)c(OC)c1,"[-0.126566, -0.209223, 0.313078, -0.413324, 0.263456, -0.163328, -0.128746, -0.223241, 0.318828, -0.753023, -0.194635, -0.119647, -0.127996, -0.111615, -0.22934, 0.270594, -0.174088, -0.13389, -0.42394, 0.107902, 0.096135, 0.096732, 0.136184, 0.107814, 0.093916, 0.09655, 0.279562, 0.274605, 0.069722, 0.069588, 0.060435, 0.064267, 0.060793, 0.056648, 0.062049, 0.059198, 0.071058, 0.075524, 0.109281, 0.09811, 0.099361, 0.121211]"
O=C1Nc2ccccc2CCC1S(=O)(=O)c1ccccc1,"[-0.545278, 0.575026, -0.424326, 0.176572, -0.195185, -0.082673, -0.117019, -0.138132, 0.010969, -0.147765, -0.128883, -0.258816, 1.063715, -0.581788, -0.567426, -0.10756, -0.079537, -0.090301, -0.061363, -0.090129, -0.079606, 0.328058, 0.120618, 0.106285, 0.107847, 0.107069, 0.099836, 0.088155, 0.100455, 0.090059, 0.131231, 0.123153, 0.116822, 0.109067, 0.117108, 0.123743]"
CCOC(=O)C1=C(C)N(C)C(=O)C12c1ccccc1-c1oc(N)nc12,"[-0.364548, 0.124705, -0.292438, 0.583023, -0.543726, -0.285963, 0.270781, -0.402397, -0.111725, -0.209088, 0.483246, -0.49707, -0.026057, 0.03516, -0.132857, -0.116205, -0.095847, -0.140375, 0.00955, 0.077193, -0.225498, 0.592144, -0.687706, -0.53679, 0.100579, 0.113726, 0.113711, 0.112639, 0.062079, 0.062532, 0.134782, 0.144655, 0.142111, 0.129277, 0.11317, 0.112062, 0.113, 0.100583, 0.101344, 0.112514, 0.363287, 0.360439]"
CC(C)N1C(=O)c2ccccc2N(C)S1(=O)=O,"[-0.395703, 0.257781, -0.395747, -0.372008, 0.521373, -0.494009, -0.164907, -0.061428, -0.126468, -0.049643, -0.194074, 0.197097, -0.262205, -0.196014, 1.203128, -0.549521, -0.537055, 0.125263, 0.115918, 0.12264, 0.059657, 0.117217, 0.121605, 0.12585, 0.117037, 0.11361, 0.113007, 0.119712, 0.129745, 0.128835, 0.109307]"
Cc1ccsc1-c1nc2c3c(ncn2n1)CCC3,"[-0.362957, 0.161221, -0.188151, -0.166121, 0.080179, -0.140364, 0.334191, -0.465518, 0.252808, -0.072585, 0.223844, -0.405901, 0.167033, 0.112461, -0.394617, -0.191862, -0.11542, -0.133653, 0.123132, 0.118825, 0.121758, 0.133877, 0.153219, 0.120837, 0.100262, 0.098408, 0.077516, 0.077221, 0.089534, 0.090828]"
s1c2c(cc(OC)cc2)c(SC)c1C(=O)N,"[0.033241, -0.014057, 0.048658, -0.251728, 0.262804, -0.21244, -0.131414, -0.230374, -0.098968, -0.023177, -0.055166, -0.34827, -0.141515, 0.625763, -0.556832, -0.700661, 0.122479, 0.10931, 0.095693, 0.096008, 0.121164, 0.122006, 0.132413, 0.147883, 0.135964, 0.355751, 0.355464]"
O1C2(c3c(ccc(C#N)c3)CCC2)c2n(cnc2)CC1,"[-0.312634, 0.229415, -0.014477, 0.103019, -0.147389, -0.10561, 0.041129, 0.279836, -0.456773, -0.129494, -0.170235, -0.11059, -0.218317, 0.000338, -0.002113, 0.071378, -0.411343, -0.088676, -0.07069, 0.044586, 0.118687, 0.121599, 0.121376, 0.092571, 0.094286, 0.072399, 0.083075, 0.098231, 0.090659, 0.115059, 0.119981, 0.100336, 0.089051, 0.090196, 0.061128]"
O=c1[nH]cnc2c(CN3CC(O)C(F)(CO)C3)c[nH]c12,"[-0.592866, 0.49532, -0.371269, 0.242245, -0.416544, 0.130227, -0.076915, -0.04306, -0.195839, -0.091678, 0.139585, -0.552303, 0.215463, -0.219916, 0.010825, -0.532831, -0.142803, -0.032016, -0.210708, -0.061566, 0.337723, 0.090571, 0.050159, 0.083296, 0.087862, 0.077574, 0.042929, 0.380778, 0.082308, 0.068961, 0.376248, 0.094672, 0.092234, 0.122441, 0.318893]"
Brc1c(C2=CN3CCC2CC3)occ1,"[-0.062233, -0.03044, 0.135609, -0.041295, -0.0373, -0.236497, -0.022744, -0.181752, 0.013616, -0.181498, -0.023987, -0.146121, 0.044902, -0.248864, 0.097273, 0.06793, 0.068499, 0.069503, 0.078433, 0.061278, 0.080099, 0.079647, 0.069034, 0.067062, 0.121094, 0.158749]"
s1c2[nH]c(O)c(N(C)C)c(=O)c2c(-c2ccccc2)c1,"[0.043384, 0.147247, -0.333393, 0.400031, -0.484545, -0.193211, -0.113601, -0.225698, -0.226305, 0.372019, -0.499751, -0.189452, 0.063411, 0.073814, -0.102394, -0.105101, -0.107428, -0.108614, -0.143115, -0.251768, 0.339683, 0.387913, 0.097519, 0.098878, 0.094346, 0.094761, 0.097362, 0.098366, 0.10695, 0.103178, 0.100933, 0.101693, 0.10334, 0.159547]"
Cc1cc(N2CCc3ccccc32)n2ncnc2n1,"[-0.40724, 0.384044, -0.394823, 0.303806, -0.119697, -0.015517, -0.174334, 0.031325, -0.143512, -0.117607, -0.095002, -0.186549, 0.132733, 0.01106, -0.325371, 0.179441, -0.50502, 0.436522, -0.48903, 0.136441, 0.134121, 0.134324, 0.146608, 0.090865, 0.075633, 0.104503, 0.099835, 0.117552, 0.104885, 0.110605, 0.117738, 0.121663]"
C=C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)OCC,"[-0.32967, -0.039034, -0.061266, -0.292275, 0.128683, -0.493401, 0.739983, -0.616803, -0.356423, 0.453805, -0.436451, -0.434234, -0.424023, 0.551197, -0.523167, -0.276439, 0.126654, -0.370465, 0.13024, 0.136018, 0.095232, 0.108489, 0.127305, 0.13159, 0.314582, 0.122773, 0.124685, 0.129328, 0.125679, 0.122572, 0.128738, 0.124045, 0.123702, 0.123187, 0.066722, 0.071692, 0.11835, 0.116173, 0.112226]"
NCC1(N2CCc3ccccc32)CCCc2ccccc21,"[-0.672664, -0.015506, 0.154824, -0.223596, -0.019658, -0.176076, 0.022926, -0.147776, -0.147596, -0.099478, -0.207002, 0.145144, -0.204222, -0.112433, -0.168669, 0.07402, -0.157443, -0.098564, -0.107667, -0.122272, -0.014823, 0.269549, 0.273892, 0.071204, 0.066594, 0.062888, 0.060873, 0.088277, 0.09268, 0.106639, 0.097786, 0.101398, 0.109804, 0.083206, 0.081289, 0.074695, 0.075096, 0.084208, 0.084623, 0.105832, 0.100542, 0.103257, 0.104199]"
O=C1O[C@H]2[C@@H](C1=C)C[C@H]1O[C@@]1(/C=C/C(=O)C)[C@@H](C)C2,"[-0.528668, 0.565812, -0.302886, 0.178346, -0.059865, -0.028846, -0.271947, -0.188356, 0.09793, -0.316515, 0.175334, -0.077887, -0.250886, 0.547431, -0.507938, -0.46779, 0.020012, -0.349855, -0.223308, 0.053814, 0.089168, 0.150297, 0.149738, 0.099289, 0.098968, 0.07343, 0.118711, 0.12558, 0.146947, 0.138174, 0.146942, 0.069099, 0.11347, 0.114709, 0.103628, 0.10306, 0.094856]"
CC(C)C(=O)C1CCCN(Cc2ccccc2)CC1,"[-0.35246, 0.007177, -0.348002, 0.449895, -0.51794, -0.093693, -0.139849, -0.141874, -0.020171, -0.174966, -0.08407, 0.086258, -0.143634, -0.102178, -0.122859, -0.102838, -0.163933, -0.027758, -0.162754, 0.106018, 0.106399, 0.113271, 0.065223, 0.110786, 0.107365, 0.116703, 0.074025, 0.072721, 0.076212, 0.078283, 0.06234, 0.063197, 0.045063, 0.083697, 0.059555, 0.104528, 0.10593, 0.106876, 0.106639, 0.110996, 0.046326, 0.067216, 0.077847, 0.088433]"
Nc1nnc(-c2ccccc2I)o1,"[-0.677242, 0.575349, -0.417144, -0.28344, 0.296594, -0.021385, -0.098274, -0.089175, -0.06145, -0.120714, 0.038878, -0.072327, -0.276268, 0.365742, 0.366782, 0.126, 0.113363, 0.112982, 0.121729]"
CNc1ncc(C(F)(F)F)cc1Br,"[-0.161974, -0.313313, 0.344011, -0.385328, 0.118499, -0.231676, 0.779549, -0.259019, -0.265497, -0.251037, -0.066059, -0.041998, -0.091536, 0.114, 0.099317, 0.097268, 0.281839, 0.097825, 0.13513]"
C[C@@H]1CCC(=NNc2ccccc2F)c2ncc(C(=O)O)c(=O)n21,"[-0.386419, 0.188756, -0.178742, -0.188447, 0.089265, -0.161536, -0.17943, 0.080492, -0.16266, -0.099797, -0.092166, -0.218032, 0.203256, -0.151126, 0.324972, -0.434569, 0.171491, -0.296104, 0.67411, -0.587044, -0.5391, 0.508728, -0.49834, -0.187568, 0.113489, 0.12588, 0.124046, 0.063549, 0.097501, 0.105728, 0.098745, 0.111454, 0.261609, 0.12302, 0.11272, 0.108368, 0.139637, 0.109135, 0.425132]"
S1(=O)(=O)C(C#N)=C(C)CC(c2ccc(OC)cc2)C1C#N,"[1.067249, -0.537989, -0.543378, -0.236664, 0.306593, -0.406336, 0.259778, -0.39261, -0.23556, -0.009292, 0.022104, -0.104642, -0.233516, 0.264702, -0.212088, -0.133969, -0.202301, -0.119025, -0.195742, 0.310831, -0.402784, 0.139135, 0.157941, 0.146925, 0.129571, 0.128642, 0.090097, 0.113, 0.124472, 0.097131, 0.111961, 0.099449, 0.131385, 0.105758, 0.159172]"
S(=O)(=O)(OCC1C=CC(n2nnc3c2ncnc3N)C1)N,"[1.386408, -0.585371, -0.578534, -0.399476, 0.057037, 0.017872, -0.109118, -0.18268, 0.130433, 0.016467, -0.081418, -0.230647, -0.09349, 0.251224, -0.470439, 0.288382, -0.502679, 0.457429, -0.620669, -0.212746, -0.810466, 0.071607, 0.056097, 0.07488, 0.12176, 0.129323, 0.080013, 0.083712, 0.351163, 0.353586, 0.100713, 0.103247, 0.374736, 0.371641]"
CCn1c2ccccc2c2nnc3nnc(SCC(N)=O)n3c12,"[-0.362793, 0.026234, -0.066966, 0.121237, -0.180302, -0.077303, -0.113013, -0.098057, -0.034997, 0.006251, -0.116323, -0.240457, 0.34785, -0.278414, -0.230863, 0.164094, -0.028724, -0.295269, 0.657238, -0.69811, -0.588346, -0.102858, 0.216786, 0.120611, 0.128165, 0.113413, 0.094249, 0.062309, 0.122347, 0.111531, 0.111204, 0.118824, 0.142781, 0.138812, 0.352851, 0.356007]"
N#Cc1cc2ccccc2nc1C(=O)Nc1ccccc1,"[-0.437298, 0.28318, -0.000484, -0.081869, 0.034553, -0.127577, -0.081402, -0.061144, -0.164044, 0.213198, -0.347693, 0.10782, 0.486278, -0.475759, -0.392627, 0.24671, -0.192467, -0.078455, -0.127209, -0.081771, -0.206211, 0.14088, 0.122166, 0.115932, 0.116065, 0.129171, 0.292107, 0.125923, 0.107371, 0.105251, 0.106169, 0.123238]"
CC(C)(C)CCSc1nnnn1-c1ccccc1,"[-0.388955, 0.269663, -0.388206, -0.388402, -0.178465, -0.123948, -0.041163, 0.190496, -0.319791, -0.072736, -0.151873, 0.045766, 0.147205, -0.154884, -0.073377, -0.092325, -0.074234, -0.16111, 0.111912, 0.109729, 0.109791, 0.108233, 0.107182, 0.10672, 0.111265, 0.107041, 0.109055, 0.081387, 0.086307, 0.109425, 0.105442, 0.130454, 0.114372, 0.111043, 0.114087, 0.122895]"
Cc1cc2oc(C3CC3)nc2c(C)c1N1CCNCC1,"[-0.367706, 0.103409, -0.27288, 0.172041, -0.225376, 0.39838, -0.108009, -0.212332, -0.20934, -0.472352, 0.06103, 0.040862, -0.34853, 0.026302, -0.189769, -0.051054, -0.006932, -0.439451, -0.006788, -0.050306, 0.114223, 0.116103, 0.113093, 0.136688, 0.121371, 0.122187, 0.121622, 0.120333, 0.121487, 0.113899, 0.120133, 0.121385, 0.048955, 0.076198, 0.039808, 0.067095, 0.252239, 0.039727, 0.067692, 0.049098, 0.075465]"
COc1ccc2c3c1OC1C(O)C=CC4C(C2O)N(C)CCC314,"[-0.132171, -0.194183, 0.154584, -0.23821, -0.141982, -0.040803, -0.100003, 0.11804, -0.264419, 0.080848, 0.204232, -0.564542, -0.175644, -0.121937, -0.04826, 0.019482, 0.183585, -0.542138, -0.169461, -0.23536, -0.019793, -0.194672, 0.061985, 0.096799, 0.1089, 0.096853, 0.118713, 0.110119, 0.072201, 0.04944, 0.378367, 0.11722, 0.104337, 0.074342, 0.065132, 0.054402, 0.352485, 0.098158, 0.089918, 0.082452, 0.032508, 0.079758, 0.08391, 0.09481]"
CN(C)C1CCC(NC(=O)CC(C)(C)c2ccccc2)C1,"[-0.226644, -0.180235, -0.224385, 0.127081, -0.182122, -0.184971, 0.178475, -0.466947, 0.589802, -0.568186, -0.321411, 0.217262, -0.39176, -0.387062, 0.0505, -0.145278, -0.09613, -0.116382, -0.097629, -0.151348, -0.237422, 0.076912, 0.095427, 0.097533, 0.075085, 0.093887, 0.107871, 0.041147, 0.077871, 0.075785, 0.084111, 0.080176, 0.045798, 0.275035, 0.117341, 0.107553, 0.105496, 0.111543, 0.120336, 0.106539, 0.118299, 0.104005, 0.102528, 0.099292, 0.10269, 0.100656, 0.104676, 0.094569, 0.09263]"
COC(=O)C(C)NC(=O)Cc1csc(C(N)C(C)C)n1,"[-0.121849, -0.237437, 0.547678, -0.529448, 0.088711, -0.380196, -0.452757, 0.599715, -0.581084, -0.316559, 0.251289, -0.272573, 0.033013, 0.137985, 0.119649, -0.680581, 0.084554, -0.355256, -0.369788, -0.410547, 0.105665, 0.108839, 0.113431, 0.098461, 0.130215, 0.119231, 0.128571, 0.306511, 0.122612, 0.133024, 0.166357, 0.063168, 0.282586, 0.287074, 0.055668, 0.102994, 0.104272, 0.100815, 0.100486, 0.110448, 0.105051]"
COCCN1C(=O)C2CC(CN2C2COC2)Oc2ccccc21,"[-0.129655, -0.267872, 0.040812, -0.055773, -0.184096, 0.459435, -0.541088, 0.026481, -0.252804, 0.209648, -0.101217, -0.217675, 0.05346, 0.009122, -0.320709, 0.007661, -0.298365, 0.177155, -0.192691, -0.090718, -0.104033, -0.163501, 0.074561, 0.094196, 0.07861, 0.078896, 0.063398, 0.070488, 0.096461, 0.075501, 0.085606, 0.103382, 0.114046, 0.041871, 0.077652, 0.079701, 0.041071, 0.066549, 0.073251, 0.078578, 0.065257, 0.131852, 0.108659, 0.109599, 0.127238]"
Nc1cnn(-c2ccc(C(=O)O)c(-c3nnn[nH]3)c2)c1,"[-0.664875, 0.213935, -0.09927, -0.278933, 0.13902, 0.185991, -0.172186, -0.062038, -0.115624, 0.652326, -0.548351, -0.532687, 0.039098, 0.267115, -0.305484, -0.095958, -0.105421, -0.175844, -0.181037, -0.251837, 0.33257, 0.333115, 0.137788, 0.129306, 0.12421, 0.426558, 0.333231, 0.129794, 0.145489]"
CC(C)N(C(=O)NCc1cnn(C)c1)c1ccc(F)cc1Cl,"[-0.388542, 0.23739, -0.396692, -0.307813, 0.621862, -0.61716, -0.465733, 0.033928, -0.046292, -0.066455, -0.347625, 0.224835, -0.252897, -0.154883, 0.12502, -0.108933, -0.229836, 0.317768, -0.161229, -0.287743, 0.117136, -0.098031, 0.116189, 0.113372, 0.122812, 0.043776, 0.115326, 0.113018, 0.117394, 0.281731, 0.078034, 0.078407, 0.128557, 0.129142, 0.120816, 0.123988, 0.138415, 0.124689, 0.143473, 0.162786]"
CC(N)C(Sc1cc(F)ccc1F)c1ccccc1,"[-0.38141, 0.24587, -0.71421, -0.084141, -0.137366, -0.021211, -0.237216, 0.285408, -0.162809, -0.192528, -0.184437, 0.246092, -0.152214, 0.071936, -0.146361, -0.096081, -0.105583, -0.09071, -0.12968, 0.114506, 0.119013, 0.112141, 0.04759, 0.284271, 0.284297, 0.075687, 0.147285, 0.145517, 0.146651, 0.10503, 0.102255, 0.100955, 0.101672, 0.09978]"
C=CCn1nc(Br)nc1Br,"[-0.312263, -0.062034, -0.040891, 0.119271, -0.354779, 0.311229, -0.039422, -0.463737, 0.24996, -0.014199, 0.142724, 0.13806, 0.110529, 0.097687, 0.117865]"
S1CC(O)(c2[nH]c3c(cc([N+]([O-])=O)c(C(F)(F)F)c3)c2)CC1,"[-0.144643, -0.237344, 0.319273, -0.574998, 0.152576, -0.29629, 0.182371, 0.043179, -0.13594, 0.028721, 0.57679, -0.405259, -0.370156, -0.162425, 0.766138, -0.244115, -0.251561, -0.252468, -0.166075, -0.304425, -0.215284, -0.1276, 0.125884, 0.112619, 0.394381, 0.329585, 0.143514, 0.146342, 0.153297, 0.100536, 0.112173, 0.089554, 0.111651]"
O=C(c1ccccc1)c1n[nH]c(-c2ccccc2)cc1=O,"[-0.432626, 0.402235, -0.039443, -0.091948, -0.09773, -0.063262, -0.099754, -0.078438, -0.012795, -0.176481, -0.136111, 0.203866, 0.016402, -0.134097, -0.086607, -0.087475, -0.087343, -0.119318, -0.312949, 0.396251, -0.527577, 0.10338, 0.109905, 0.106012, 0.111639, 0.114598, 0.305154, 0.115168, 0.111305, 0.107056, 0.111679, 0.113796, 0.155509]"
Clc1ncc(C#Cc2ccccc2)c2ncncc12,"[-0.100212, 0.285202, -0.352842, 0.089359, 0.024724, -0.125868, -0.096227, 0.12559, -0.120093, -0.092583, -0.086726, -0.091662, -0.126287, 0.238274, -0.368956, 0.274482, -0.358745, 0.159196, -0.123403, 0.10955, 0.114711, 0.108144, 0.105029, 0.10749, 0.11546, 0.090686, 0.095706]"
S1(=O)(=O)N=C2SC(C(=O)OCC)=C(c3ccccc3)N2CC1,"[1.220547, -0.56701, -0.580432, -0.577422, 0.330674, 0.076331, -0.257861, 0.591891, -0.536649, -0.276564, 0.122327, -0.358432, 0.164944, 0.035143, -0.12088, -0.084612, -0.088498, -0.084725, -0.118318, -0.101513, 0.01308, -0.345735, 0.067081, 0.065737, 0.11448, 0.109376, 0.111584, 0.114995, 0.108782, 0.106609, 0.108129, 0.113668, 0.096323, 0.105822, 0.165482, 0.155643]"
CCn1cncc1-c1c(-c2ccccc2)ncn1Cc1ccoc1,"[-0.354159, 0.023081, -0.014093, 0.079268, -0.411271, -0.076041, 0.02958, -0.020136, 0.082053, 0.057589, -0.131252, -0.091181, -0.108087, -0.097036, -0.124963, -0.432003, 0.094771, -0.010498, -0.04329, -0.004809, -0.254778, 0.032124, -0.125004, -0.048133, 0.101409, 0.109971, 0.118153, 0.081007, 0.078728, 0.120115, 0.120219, 0.096988, 0.104544, 0.10169, 0.104967, 0.107657, 0.115347, 0.098368, 0.094401, 0.146748, 0.119177, 0.128781]"
CC(C)C(C(=O)O)S(=O)c1ccc(S(C)(=O)=O)cc1,"[-0.366307, 0.126766, -0.376885, -0.266172, 0.684043, -0.544334, -0.534227, 0.533018, -0.584637, -0.016583, -0.083749, -0.071971, -0.097856, 1.138965, -0.526763, -0.606907, -0.601864, -0.068317, -0.102144, 0.113389, 0.112557, 0.118439, 0.051354, 0.117864, 0.116136, 0.100422, 0.135627, 0.429387, 0.133467, 0.128133, 0.195006, 0.179867, 0.181274, 0.130981, 0.122019]"
COc1cc(Br)c2c(c1OC)C(=O)OC2,"[-0.133982, -0.182384, 0.163253, -0.247526, 0.059628, -0.108406, -0.001798, -0.224106, 0.18827, -0.169083, -0.128167, 0.585341, -0.523846, -0.278786, 0.023706, 0.103103, 0.10247, 0.115688, 0.134974, 0.111936, 0.101701, 0.112028, 0.098038, 0.097948]"
COCc1ncc(C(=O)NC2CCCCC2C)c(Cl)n1,"[-0.130926, -0.241072, -0.034602, 0.412476, -0.392281, 0.159881, -0.177725, 0.539359, -0.55082, -0.445711, 0.146979, -0.183522, -0.111919, -0.128107, -0.154607, 0.03249, -0.361928, 0.314075, -0.079467, -0.429647, 0.082451, 0.103459, 0.082965, 0.077385, 0.079107, 0.112279, 0.280527, 0.057638, 0.071172, 0.084924, 0.063494, 0.068214, 0.069965, 0.069459, 0.072795, 0.06816, 0.051142, 0.099591, 0.112467, 0.10988]"
Cn1cc(-n2cc(C(=O)NCCOCC(F)(F)F)ccc2=O)cn1,"[-0.252497, 0.233081, -0.163273, 0.05605, -0.04493, 0.050118, -0.156964, 0.52808, -0.569348, -0.423266, -0.000122, 0.028501, -0.238869, -0.166456, 0.752361, -0.258071, -0.246304, -0.257597, -0.032263, -0.265427, 0.489749, -0.545863, -0.105701, -0.319876, 0.120957, 0.123545, 0.136883, 0.158697, 0.118339, 0.301515, 0.089529, 0.086422, 0.069302, 0.055078, 0.130181, 0.120065, 0.114264, 0.145443, 0.138668]"
N#CCn1c2ccccc2n2nc(-c3cccc(N)c3)nc12,"[-0.428844, 0.305396, -0.039112, -0.114945, 0.083015, -0.170415, -0.097049, -0.101284, -0.151382, 0.085532, 0.056343, -0.355131, 0.298587, 0.038598, -0.177229, -0.072055, -0.234418, 0.308122, -0.681524, -0.251038, -0.521748, 0.337836, 0.153526, 0.137123, 0.124738, 0.113787, 0.114267, 0.133959, 0.105783, 0.106217, 0.118334, 0.329876, 0.324006, 0.121128]"
[O-][N+](=O)c1nnn(CC(=NNC(=O)c2c(O)cccc2)C)n1,"[-0.330604, 0.565051, -0.33973, 0.236991, -0.238414, -0.081566, 0.276637, -0.155068, 0.284931, -0.256847, -0.249783, 0.504244, -0.507731, -0.216148, 0.346898, -0.488478, -0.221985, -0.045597, -0.141641, -0.080596, -0.413622, -0.290892, 0.132325, 0.14575, 0.296227, 0.380949, 0.134112, 0.111365, 0.110568, 0.10415, 0.126821, 0.158971, 0.142711]"
Cc1cc(OC2C3CCC(C3)C2N(C)C)ccc1N,"[-0.354837, 0.062269, -0.295214, 0.245032, -0.279366, 0.122016, -0.045424, -0.150018, -0.156128, -0.022698, -0.196438, 0.032487, -0.166206, -0.225238, -0.225838, -0.214234, -0.202406, 0.198502, -0.67784, 0.109997, 0.122118, 0.112921, 0.117882, 0.046518, 0.064674, 0.074727, 0.072925, 0.073316, 0.071687, 0.064671, 0.083014, 0.088935, 0.043847, 0.099441, 0.093514, 0.075524, 0.076743, 0.094396, 0.103694, 0.124909, 0.115459, 0.311536, 0.309131]"
COC(=O)C1(OC)CS(=O)(=O)c2ccccc21,"[-0.126724, -0.23956, 0.517662, -0.486265, 0.154584, -0.253556, -0.131921, -0.38101, 1.117712, -0.584054, -0.591811, -0.122677, -0.063801, -0.078118, -0.065477, -0.108978, 0.003073, 0.117629, 0.110185, 0.107105, 0.112859, 0.090173, 0.082732, 0.183441, 0.165209, 0.123894, 0.115607, 0.116497, 0.11559]"
O=c1n([C@@]23O[C@]2(C)C(C)(C)Oc2c3cc(C#N)cc2)cccc1,"[-0.546717, 0.511085, -0.168171, 0.255967, -0.299243, 0.149944, -0.399663, 0.316974, -0.426719, -0.415956, -0.259204, 0.269197, -0.124407, -0.095944, 0.019698, 0.278785, -0.461818, -0.077329, -0.199808, 0.05371, -0.207458, -0.000495, -0.270228, 0.130296, 0.141839, 0.141745, 0.132698, 0.126034, 0.138569, 0.1257, 0.136309, 0.135755, 0.125019, 0.123285, 0.144224, 0.109121, 0.126147, 0.118911, 0.14215]"
OCCNc1nc2ccccc2n1CN1CC=C(c2ccccc2)CC1,"[-0.543997, 0.090018, -0.02367, -0.462955, 0.416437, -0.528642, 0.153138, -0.166464, -0.118543, -0.112042, -0.170557, 0.090936, -0.141889, 0.074497, -0.207039, -0.009669, -0.196334, 0.055705, 0.066231, -0.147742, -0.08988, -0.112843, -0.095252, -0.15082, -0.172978, -0.028594, 0.317489, 0.046157, 0.069616, 0.086865, 0.075207, 0.293586, 0.121069, 0.101735, 0.103768, 0.113494, 0.080319, 0.049187, 0.055163, 0.075616, 0.110255, 0.102719, 0.100204, 0.102388, 0.103806, 0.109759, 0.093338, 0.091434, 0.055959, 0.073818]"
O1c2c(cccc2)OCC1(C1=NCCN1)C1=CCCCC1,"[-0.273813, 0.145568, 0.145036, -0.194427, -0.110196, -0.11714, -0.191361, -0.222001, -0.021553, 0.15109, 0.318995, -0.478003, 0.006443, 0.00518, -0.410364, -0.007239, -0.137797, -0.11122, -0.122662, -0.11633, -0.153358, 0.129405, 0.100814, 0.104007, 0.130543, 0.096987, 0.08938, 0.071515, 0.071729, 0.062356, 0.065451, 0.28538, 0.097845, 0.074644, 0.077619, 0.064804, 0.071514, 0.070931, 0.069267, 0.077029, 0.08393]"
O=C(OC(C)(C)C)N[C@H](C=NNC(=O)NC(=O)OC)CCCC,"[-0.583709, 0.731507, -0.38201, 0.451663, -0.423761, -0.437428, -0.436771, -0.504387, 0.158063, 0.006542, -0.162954, -0.331809, 0.693623, -0.538572, -0.575666, 0.749832, -0.558465, -0.298149, -0.12072, -0.196758, -0.116764, -0.073381, -0.327842, 0.122344, 0.120116, 0.121247, 0.123357, 0.121901, 0.124984, 0.125409, 0.121627, 0.124668, 0.318011, 0.07582, 0.101197, 0.304071, 0.339882, 0.103023, 0.111264, 0.103332, 0.08633, 0.084156, 0.06767, 0.062152, 0.063878, 0.057856, 0.097823, 0.097122, 0.098676]"
CC(=O)NCC1=CCCN(CCC(F)(F)C(F)(F)F)C1,"[-0.482359, 0.625799, -0.580736, -0.444745, -0.003281, 0.015476, -0.151027, -0.138163, -0.027284, -0.195579, -0.023027, -0.31764, 0.385972, -0.194247, -0.201481, 0.633954, -0.218797, -0.220063, -0.214545, -0.062921, 0.146061, 0.145089, 0.144128, 0.290257, 0.088037, 0.07212, 0.107711, 0.0845, 0.081889, 0.071765, 0.046354, 0.070764, 0.062556, 0.134025, 0.135945, 0.056558, 0.076936]"
s1c(N2C(=N)SCC2=O)nc(-c2ccc(OC)cc2)c1,"[0.044048, 0.283638, -0.212371, 0.359054, -0.59435, -0.056569, -0.288253, 0.578472, -0.459015, -0.389811, 0.179213, 0.009945, -0.101306, -0.246019, 0.26009, -0.21755, -0.128286, -0.218589, -0.097036, -0.303783, 0.342355, 0.164986, 0.165692, 0.107851, 0.120875, 0.094411, 0.108056, 0.094422, 0.129434, 0.11203, 0.158365]"
Cc1ncc2c(c1CNC(=O)c1ncc(F)cc1F)CCNC2,"[-0.40254, 0.266633, -0.397364, 0.042896, -0.018338, 0.068623, -0.09334, 0.006117, -0.410822, 0.523582, -0.563685, -0.018653, -0.247853, -0.064691, 0.293286, -0.139876, -0.305939, 0.280049, -0.124238, -0.191554, 0.017595, -0.4386, -0.009789, 0.128536, 0.128945, 0.127805, 0.087174, 0.074505, 0.065374, 0.312502, 0.127795, 0.189327, 0.091338, 0.096258, 0.072227, 0.041525, 0.258934, 0.05194, 0.074321]"
Cn1ncc(Cl)c1-c1nc(C2CCOC2)no1,"[-0.256391, 0.217725, -0.273301, -0.087745, 0.043254, -0.054157, -0.069224, 0.364874, -0.479354, 0.327131, -0.056534, -0.190687, 0.067125, -0.306691, 0.038999, -0.281692, -0.090771, 0.129182, 0.129168, 0.142704, 0.149444, 0.098533, 0.094938, 0.103396, 0.064256, 0.047017, 0.071479, 0.057321]"
CC(O)CCn1cnc(-c2ccccc2)c1-c1cnc(N(C)C)s1,"[-0.422015, 0.306423, -0.589487, -0.218141, -0.02783, -0.01396, 0.08739, -0.438691, 0.079708, 0.05706, -0.127237, -0.102175, -0.109268, -0.100501, -0.135581, 0.015731, -0.077316, 0.013003, -0.432946, 0.2577, -0.063576, -0.208767, -0.224044, -0.031381, 0.12022, 0.115888, 0.120157, 0.016763, 0.381223, 0.094617, 0.093453, 0.07934, 0.083653, 0.115626, 0.106995, 0.104105, 0.10083, 0.104355, 0.098002, 0.11655, 0.111563, 0.109649, 0.100098, 0.1233, 0.098776, 0.110737]"
CCC(C(=O)N1CC23CN(C)CC2(CN(C)C3)C1)n1cccn1,"[-0.325359, -0.122707, -0.029387, 0.452406, -0.534595, -0.153766, -0.075261, 0.075051, -0.083527, -0.168251, -0.228977, -0.078507, 0.073142, -0.079537, -0.174101, -0.226713, -0.081762, -0.084388, 0.161817, -0.06003, -0.257541, -0.013925, -0.35474, 0.096543, 0.106718, 0.110464, 0.096988, 0.073809, 0.095228, 0.100235, 0.080862, 0.059639, 0.070859, 0.074787, 0.100284, 0.101028, 0.069834, 0.05366, 0.067791, 0.057975, 0.100087, 0.100126, 0.073863, 0.068319, 0.058124, 0.080638, 0.089101, 0.127841, 0.13817, 0.117687]"
CCN(CC)S(=O)(=O)c1cc(C)ccc1SC,"[-0.365879, 0.047517, -0.329579, 0.049405, -0.365782, 1.11081, -0.573965, -0.561753, -0.131268, -0.145836, 0.172113, -0.37437, -0.131595, -0.11605, 0.060523, -0.082098, -0.344245, 0.119953, 0.106443, 0.110777, 0.072683, 0.060426, 0.078649, 0.057339, 0.110142, 0.114257, 0.111768, 0.129171, 0.12338, 0.121091, 0.125501, 0.119277, 0.117849, 0.148408, 0.124826, 0.130114]"
COc1cc2c(c(OC)c1OC)C(N)CC2CC(=O)O,"[-0.133359, -0.227869, 0.165018, -0.291255, 0.057052, -0.151883, 0.137411, -0.176274, -0.131611, 0.009406, -0.209363, -0.14149, 0.21052, -0.733558, -0.212156, 0.03239, -0.337137, 0.694834, -0.531673, -0.56731, 0.090562, 0.090533, 0.103567, 0.134608, 0.10074, 0.09533, 0.09553, 0.097308, 0.090011, 0.105641, 0.041845, 0.287198, 0.285538, 0.096746, 0.085173, 0.068941, 0.133164, 0.119298, 0.416575]"
O=C(OC(C)C)c1c(C(OC(=O)C)OC(=O)C)nccc1,"[-0.519201, 0.583066, -0.311791, 0.307562, -0.413221, -0.403505, -0.124237, 0.154715, 0.313722, -0.346967, 0.697715, -0.52368, -0.497764, -0.347236, 0.709017, -0.533286, -0.493837, -0.329736, 0.113752, -0.145001, -0.033172, 0.035727, 0.121528, 0.126721, 0.122419, 0.12289, 0.118992, 0.121375, 0.074843, 0.165433, 0.16045, 0.154262, 0.160087, 0.16143, 0.157528, 0.093524, 0.127222, 0.118652]"
CC(NC(=O)NC(C)(C)C)NC(=O)C(N)CC(=O)O,"[-0.429566, 0.344379, -0.483871, 0.715992, -0.618865, -0.585463, 0.408206, -0.410014, -0.409301, -0.428584, -0.46392, 0.531953, -0.586777, 0.107023, -0.658889, -0.347954, 0.710224, -0.561707, -0.552488, 0.132077, 0.125035, 0.123075, 0.051241, 0.314201, 0.295238, 0.109851, 0.11384, 0.109633, 0.122046, 0.112289, 0.102772, 0.109517, 0.119176, 0.112215, 0.318244, 0.067184, 0.29417, 0.294384, 0.138374, 0.135341, 0.419718]"
NS(=O)(=O)CC1CC(=O)N(c2ccc(Br)cc2)C1,"[-0.817121, 1.281711, -0.609026, -0.6129, -0.358202, 0.067535, -0.311909, 0.535484, -0.542302, -0.166522, 0.191361, -0.160294, -0.124329, 0.100806, -0.148863, -0.126862, -0.178262, -0.05911, 0.362729, 0.362011, 0.146812, 0.149647, 0.076553, 0.132562, 0.134885, 0.131871, 0.127238, 0.125685, 0.117239, 0.091785, 0.079788]"
O=C1C2=C([C@@H](O)[C@@]3(C)C[C@]2(O)CC(C)(C)C3)C[C@@](CO)(C)C1,"[-0.481538, 0.485786, -0.212843, 0.090388, 0.14259, -0.52824, 0.133314, -0.382035, -0.262892, 0.357926, -0.602443, -0.282532, 0.24794, -0.389136, -0.384636, -0.233634, -0.228571, 0.179432, 0.059803, -0.541934, -0.385429, -0.320467, 0.066293, 0.363026, 0.107731, 0.111391, 0.104339, 0.104582, 0.088178, 0.36439, 0.085019, 0.099188, 0.103076, 0.104883, 0.109696, 0.104748, 0.107198, 0.105343, 0.08795, 0.072899, 0.101386, 0.104598, 0.042719, 0.050756, 0.379699, 0.102611, 0.11323, 0.116316, 0.121846, 0.116061]"
NS(=O)(=O)c1c(F)cccc1Br,"[-0.807833, 1.255216, -0.577743, -0.579221, -0.278365, 0.330229, -0.132295, -0.22814, -0.012603, -0.159246, 0.136241, -0.079707, 0.362532, 0.360672, 0.154207, 0.123311, 0.132745]"
O=C(O)C[S@@+](O)C[C@H](O)COP(=O)(O)O,"[-0.556686, 0.734337, -0.557784, -0.425069, 0.77503, -0.512378, -0.353755, 0.229557, -0.53918, 0.019256, -0.483398, 1.55388, -0.833706, -0.700376, -0.685688, 0.461215, 0.219349, 0.203856, 0.469877, 0.173912, 0.183714, 0.076366, 0.401475, 0.104438, 0.101954, 0.467198, 0.472606]"
NC(c1ccc(C(=O)O)c(Cl)c1)C(F)(F)F,"[-0.677333, -0.015275, 0.09772, -0.149178, -0.056626, -0.121285, 0.661349, -0.54578, -0.546571, 0.15762, -0.091882, -0.197624, 0.703586, -0.253587, -0.24169, -0.24645, 0.30924, 0.304646, 0.107099, 0.123398, 0.123645, 0.423434, 0.131544]"
NC1=Nc2nc3ccccc3n2C(c2ccccc2C(F)(F)F)N1,"[-0.673905, 0.61993, -0.620803, 0.472896, -0.530687, 0.159613, -0.16957, -0.122332, -0.111438, -0.185355, 0.101083, -0.220001, 0.244096, 0.007187, -0.103888, -0.06025, -0.080193, -0.085156, -0.16725, 0.74859, -0.247455, -0.240171, -0.246887, -0.481142, 0.347423, 0.358256, 0.12153, 0.10123, 0.099708, 0.110055, 0.059869, 0.11788, 0.114514, 0.115751, 0.120848, 0.326024]"
Cc1c(CN)cc(-c2ccc(Cl)s2)n1C1CC1,"[-0.382496, 0.127026, -0.091555, 0.061332, -0.692986, -0.30081, 0.070144, -0.012098, -0.147925, -0.189458, 0.044142, -0.080014, 0.03512, -0.058725, 0.08947, -0.244515, -0.245364, 0.130184, 0.123351, 0.116971, 0.060247, 0.068629, 0.277235, 0.272574, 0.133552, 0.126084, 0.146293, 0.072021, 0.119212, 0.124734, 0.125252, 0.122372]"
Cc1oc2[nH]c(=O)n(-c3ccccc3)c(=O)c2c1C(=O)N1CC(O)C1,"[-0.401193, 0.25812, -0.208461, 0.401851, -0.442956, 0.654732, -0.566443, -0.277857, 0.186706, -0.158918, -0.09021, -0.102232, -0.086669, -0.153416, 0.521935, -0.494836, -0.290449, -0.169398, 0.523935, -0.544979, -0.193804, -0.121117, 0.241435, -0.572737, -0.113142, 0.135797, 0.145843, 0.149043, 0.362888, 0.128124, 0.108755, 0.106411, 0.108216, 0.126106, 0.087924, 0.093146, 0.06507, 0.389195, 0.100028, 0.093559]"
O=C(O)c1cnc(C(F)(F)F)cc1Br,"[-0.53133, 0.662338, -0.544063, -0.136454, 0.132084, -0.306364, 0.08022, 0.734286, -0.233583, -0.243001, -0.24372, -0.172929, 0.152241, -0.04197, 0.430262, 0.111147, 0.150836]"
O=C(O)c1cc(C(=O)c2ccccc2O)c(=O)[nH]c1C(F)(F)F,"[-0.564228, 0.648602, -0.530181, -0.160406, 0.003743, -0.176313, 0.446043, -0.478946, -0.19874, -0.059337, -0.152114, -0.030835, -0.238464, 0.348449, -0.495683, 0.534445, -0.553321, -0.282417, 0.098935, 0.729508, -0.224452, -0.233655, -0.226838, 0.441834, 0.139526, 0.111835, 0.116963, 0.113474, 0.138123, 0.388431, 0.346018]"
S(=O)(=O)(N)c1sc(=NC(=O)C(F)(F)F)n(C)n1,"[1.224432, -0.564072, -0.551718, -0.780972, -0.072382, 0.127831, 0.281095, -0.495583, 0.408634, -0.451926, 0.670708, -0.236306, -0.233021, -0.232074, 0.172324, -0.240552, -0.193396, 0.369197, 0.375367, 0.135677, 0.139054, 0.147685]"
CCOC(=O)c1c(-c2ccccc2)noc1C(C)O,"[-0.361913, 0.124966, -0.269699, 0.607524, -0.547143, -0.287758, 0.177169, 0.043036, -0.120101, -0.097764, -0.089034, -0.093523, -0.105724, -0.2612, -0.052461, 0.203487, 0.23894, -0.410592, -0.551892, 0.11572, 0.110072, 0.114006, 0.067779, 0.065975, 0.11091, 0.107681, 0.101802, 0.105434, 0.108362, 0.080485, 0.12344, 0.131783, 0.129625, 0.380608]"
Cc1noc(C)c1S(=O)(=O)N(C)C(C#N)c1ccccn1,"[-0.393806, 0.285885, -0.270123, -0.065966, 0.368944, -0.42858, -0.387016, 1.160233, -0.556291, -0.548635, -0.303246, -0.209124, 0.038729, 0.269372, -0.406895, 0.204832, -0.165416, -0.020685, -0.144042, 0.107892, -0.367576, 0.149844, 0.136685, 0.149205, 0.161989, 0.159524, 0.157321, 0.109974, 0.115629, 0.1245, 0.113102, 0.120804, 0.116406, 0.124783, 0.091749]"
[O-][n+]1c(OC)ccc(NC(=O)c2ccc(C)cc2)c1,"[-0.515632, 0.300751, 0.234057, -0.222753, -0.135954, -0.20312, -0.177885, 0.225169, -0.419684, 0.542113, -0.512132, -0.07211, -0.097348, -0.160151, 0.168894, -0.377835, -0.15602, -0.114752, -0.179574, 0.107296, 0.094798, 0.098394, 0.155086, 0.140344, 0.313204, 0.115329, 0.114937, 0.119177, 0.121406, 0.122867, 0.115446, 0.110667, 0.145016]"
Cn1nc(-c2ccccn2)c2c1NC(=O)CC2Cc1ccccc1,"[-0.237446, 0.137773, -0.38509, 0.073605, 0.218559, -0.172198, -0.035891, -0.149922, 0.099416, -0.364542, -0.196502, 0.194581, -0.421682, 0.611114, -0.571902, -0.299557, 0.067888, -0.206098, 0.111712, -0.154662, -0.095938, -0.114263, -0.091323, -0.155438, 0.142567, 0.114486, 0.117948, 0.122722, 0.112827, 0.116023, 0.085252, 0.325823, 0.12335, 0.129004, 0.058534, 0.09221, 0.08327, 0.104229, 0.102881, 0.101412, 0.101946, 0.103323]"
O=C1NC(=C2NC=CN=C2)N=C(C(=O)NCCCC)C1=O,"[-0.538249, 0.46265, -0.3952, 0.195006, 0.113282, -0.175373, 0.06063, -0.022993, -0.243975, 0.044194, -0.336203, 0.001773, 0.501412, -0.57733, -0.40533, 0.026711, -0.152911, -0.073088, -0.330011, 0.246897, -0.428043, 0.327182, 0.326955, 0.14121, 0.117424, 0.115741, 0.283899, 0.061841, 0.079177, 0.078182, 0.075076, 0.061748, 0.064596, 0.095983, 0.098393, 0.098743]"
Cn1cc(C(CC#N)c2ccccc2)c2ccccc12,"[-0.222643, 0.029079, -0.124482, -0.079818, -0.007008, -0.199988, 0.337629, -0.48527, 0.071772, -0.146497, -0.087007, -0.112774, -0.087888, -0.149694, -0.035226, -0.13757, -0.128983, -0.108433, -0.187363, 0.101893, 0.110779, 0.126804, 0.107494, 0.12212, 0.078297, 0.131831, 0.132157, 0.102996, 0.102237, 0.105414, 0.104841, 0.110657, 0.107692, 0.10175, 0.103036, 0.112166]"
Clc1ccc(-c2noc(CSCC(=O)OC)n2)cc1,"[-0.131175, 0.164238, -0.153625, -0.081666, 0.009775, 0.294441, -0.272434, -0.090261, 0.420983, -0.269012, -0.023186, -0.317583, 0.62071, -0.528107, -0.25239, -0.126636, -0.479644, -0.080291, -0.156647, 0.1322, 0.118787, 0.146423, 0.168361, 0.163775, 0.144522, 0.112818, 0.106847, 0.104088, 0.118427, 0.136264]"
Cc1nn(-c2ccccc2)nc1CNC(=O)c1ccc(N(C)C)cc1,"[-0.38175, 0.185608, -0.343307, 0.24255, 0.138803, -0.166173, -0.080166, -0.112834, -0.076859, -0.167287, -0.33299, 0.067023, -0.00296, -0.41332, 0.525042, -0.565114, -0.09227, -0.081811, -0.210007, 0.189559, -0.082862, -0.224581, -0.224907, -0.210234, -0.098667, 0.131161, 0.139301, 0.131762, 0.117605, 0.11093, 0.105405, 0.11125, 0.118339, 0.090787, 0.106663, 0.29187, 0.114175, 0.113481, 0.092179, 0.112584, 0.103481, 0.092092, 0.113392, 0.102768, 0.1135, 0.106787]"
Oc1c(C=N[C@@H](CN=Cc2c(O)cccc2)C)cccc1,"[-0.495887, 0.29435, -0.075181, 0.114677, -0.358711, 0.175775, -0.051068, -0.294699, 0.093969, -0.099765, 0.292479, -0.487096, -0.226882, -0.059916, -0.146006, -0.086645, -0.396632, -0.085697, -0.146095, -0.054272, -0.262496, 0.402236, 0.070112, 0.062326, 0.083229, 0.059885, 0.059271, 0.383061, 0.131236, 0.106477, 0.10812, 0.103524, 0.113185, 0.118422, 0.113831, 0.099776, 0.107225, 0.105804, 0.128075]"
CN1c2oc(Br)cc2C2CCCCC12,"[-0.209176, -0.220275, 0.247759, -0.187514, 0.161541, -0.093386, -0.261295, -0.10982, -0.014779, -0.154917, -0.124273, -0.118716, -0.179869, 0.100919, 0.084598, 0.102592, 0.113022, 0.163299, 0.059417, 0.074347, 0.077578, 0.066029, 0.069239, 0.069814, 0.073789, 0.081041, 0.082888, 0.046146]"
COc1c(F)c(F)cc2c(=O)c(C(=O)NCCO)cn(C3CC3)c12,"[-0.13597, -0.17105, 0.07445, 0.082864, -0.100473, 0.19179, -0.125004, -0.22059, -0.075487, 0.392797, -0.51665, -0.266122, 0.540717, -0.606485, -0.402538, -0.016839, 0.093667, -0.554784, 0.063424, 0.00364, 0.07645, -0.26044, -0.235507, 0.062481, 0.10403, 0.106129, 0.098894, 0.155235, 0.291233, 0.076706, 0.075431, 0.046082, 0.069049, 0.37016, 0.120234, 0.082383, 0.128245, 0.128742, 0.129248, 0.123857]"
OCC1(NCc2cc(F)ccc2Br)CC1,"[-0.528539, 0.060396, 0.23123, -0.465481, -0.026008, 0.06568, -0.259234, 0.306426, -0.163864, -0.220431, -0.103108, 0.037331, -0.116876, -0.268581, -0.290845, 0.371024, 0.042932, 0.050386, 0.237998, 0.081247, 0.075896, 0.143348, 0.148455, 0.124512, 0.120692, 0.118766, 0.111375, 0.115273]"
COCC(C)S(=O)(=O)N1CCOC(c2cnn(C)c2)C1,"[-0.134841, -0.248809, 0.041473, -0.111699, -0.349771, 1.12201, -0.578978, -0.581405, -0.321035, -0.052643, 0.040643, -0.302365, 0.166679, -0.07283, -0.05077, -0.338243, 0.201497, -0.248645, -0.150414, -0.088053, 0.103023, 0.081388, 0.083481, 0.065881, 0.06467, 0.114358, 0.128653, 0.116994, 0.123215, 0.088878, 0.07716, 0.055659, 0.085253, 0.047717, 0.124501, 0.122349, 0.122284, 0.12945, 0.140058, 0.102408, 0.08082]"
COCc1nn2c(c1-c1ccccc1)NC(=O)C(CC(=O)OC)C2,"[-0.135468, -0.243387, 0.019525, 0.124714, -0.372258, 0.085516, 0.20521, -0.199747, 0.103418, -0.139972, -0.095297, -0.107808, -0.097997, -0.154962, -0.413292, 0.556936, -0.53714, -0.099078, -0.305038, 0.627944, -0.526023, -0.261532, -0.128477, -0.060791, 0.082209, 0.077938, 0.099657, 0.062156, 0.07106, 0.106493, 0.10446, 0.100785, 0.105015, 0.107455, 0.329438, 0.11458, 0.13639, 0.137602, 0.103281, 0.102911, 0.112335, 0.089563, 0.111675]"
C=CCNCC1=Cc2c(Cl)ccc(OC)c2CC1,"[-0.356541, -0.046153, 0.013721, -0.420533, -0.034552, 0.111089, -0.228496, 0.021877, 0.077793, -0.142516, -0.146144, -0.229235, 0.196563, -0.202215, -0.134775, -0.030111, -0.140492, -0.157572, 0.13788, 0.132388, 0.094248, 0.072825, 0.050221, 0.239166, 0.07531, 0.052181, 0.102146, 0.125148, 0.122252, 0.096883, 0.109624, 0.09684, 0.087681, 0.084997, 0.085762, 0.082741]"
COc1ncc(I)n2c(C)ncc12,"[-0.130098, -0.197429, 0.37518, -0.418275, -0.006553, 0.036789, -0.038729, -0.036296, 0.346239, -0.422623, -0.425985, -0.036949, -0.036613, 0.10629, 0.106612, 0.113129, 0.117334, 0.133502, 0.133613, 0.152367, 0.128494]"
CSc1nnc(SC)n1CCNC(=O)c1cccc(Cl)c1,"[-0.332092, -0.033836, 0.167384, -0.287025, -0.288748, 0.177187, -0.03931, -0.33572, -0.074627, -0.051017, 0.007008, -0.421857, 0.520799, -0.543333, -0.026713, -0.105988, -0.059409, -0.151842, 0.161359, -0.131928, -0.182775, 0.153959, 0.146386, 0.1194, 0.143464, 0.142772, 0.159626, 0.098533, 0.10358, 0.104735, 0.078432, 0.285983, 0.115316, 0.11504, 0.129913, 0.135342]"
CCC1CCCN(C(=O)CC(CC)(CC)C(=O)O)C1,"[-0.326171, -0.107205, 0.013342, -0.158671, -0.140946, -0.020586, -0.188736, 0.510961, -0.539232, -0.310422, 0.028394, -0.11845, -0.323858, -0.115314, -0.315823, 0.636597, -0.565064, -0.540534, -0.05679, 0.097067, 0.09932, 0.102895, 0.069372, 0.06374, 0.052535, 0.071034, 0.071382, 0.080669, 0.078063, 0.059511, 0.083785, 0.111641, 0.116474, 0.079657, 0.070576, 0.095159, 0.106247, 0.10235, 0.077893, 0.0779, 0.106062, 0.104839, 0.102548, 0.414872, 0.074748, 0.068172]"
COCSc1nnc(Cc2cccc(OC)c2)o1,"[-0.130046, -0.217916, 0.039822, -0.083216, 0.294185, -0.310102, -0.309147, 0.385034, -0.266702, 0.140335, -0.201511, -0.049627, -0.256728, 0.275068, -0.216887, -0.133275, -0.28104, -0.2188, 0.092798, 0.085268, 0.103259, 0.11511, 0.097038, 0.138552, 0.135663, 0.111979, 0.104279, 0.118513, 0.096364, 0.096657, 0.109745, 0.135328]"
COC(=O)C(C)(NCc1cccs1)c1ccccn1,"[-0.125926, -0.228247, 0.560116, -0.517294, 0.109435, -0.400273, -0.446026, -0.003612, 0.018107, -0.192562, -0.118462, -0.203708, 0.046838, 0.190286, -0.162954, -0.03688, -0.156021, 0.085569, -0.348478, 0.105937, 0.113389, 0.106059, 0.12234, 0.127214, 0.124178, 0.254405, 0.075242, 0.08093, 0.126959, 0.121886, 0.149185, 0.113554, 0.109653, 0.116813, 0.082348]"
COC(=O)C(CC(C)C)c1ccc2c(c1)OCCO2,"[-0.128115, -0.242621, 0.594732, -0.541465, -0.150244, -0.181888, 0.132083, -0.364309, -0.366943, 0.08736, -0.161915, -0.185134, 0.131513, 0.14471, -0.250478, -0.241124, 0.013907, 0.012632, -0.242416, 0.102595, 0.102736, 0.10947, 0.093523, 0.081597, 0.076527, 0.041338, 0.102138, 0.101128, 0.103234, 0.10408, 0.104635, 0.100442, 0.104955, 0.130219, 0.137291, 0.094706, 0.076859, 0.077068, 0.095175]"
CCCNC(C)(COc1cc(F)ccc1F)C(=O)O,"[-0.32183, -0.094732, 0.020246, -0.436844, 0.133697, -0.387425, -0.001269, -0.237277, 0.159119, -0.29848, 0.295831, -0.165123, -0.222975, -0.185557, 0.164974, -0.141071, 0.609606, -0.544847, -0.535363, 0.097411, 0.099297, 0.09886, 0.071044, 0.069386, 0.052146, 0.044449, 0.248145, 0.133853, 0.12334, 0.127449, 0.079783, 0.085982, 0.153532, 0.143591, 0.141725, 0.419327]"
Cc1c(C(=O)O)sc(=O)n1C(C)C(=O)c1ccccc1,"[-0.416463, 0.28414, -0.278739, 0.669064, -0.561993, -0.547816, -0.000717, 0.4289, -0.460818, -0.171707, 0.078135, -0.391992, 0.421779, -0.429711, -0.015857, -0.122246, -0.09299, -0.093966, -0.087322, -0.114574, 0.143955, 0.156623, 0.144996, 0.42559, 0.099965, 0.129427, 0.124021, 0.12645, 0.112915, 0.109277, 0.105136, 0.110344, 0.116195]"
CCOC(=O)c1cc(C)n(NC(N)=O)c1-c1ccccc1,"[-0.364389, 0.12037, -0.287264, 0.588223, -0.557556, -0.200959, -0.280141, 0.152357, -0.385531, 0.085271, -0.402163, 0.719716, -0.728852, -0.589419, 0.083729, 0.050558, -0.120497, -0.098032, -0.099021, -0.097773, -0.125109, 0.113211, 0.113456, 0.112679, 0.062638, 0.061654, 0.143978, 0.126539, 0.145368, 0.118424, 0.305735, 0.357408, 0.345112, 0.110269, 0.103536, 0.100953, 0.103263, 0.112257]"
Cc1ccc(Nc2[nH]c(=O)[nH]c(=O)c2C(N)=O)c(S(=O)(=O)O)c1,"[-0.373288, 0.152727, -0.096843, -0.167089, 0.269894, -0.402612, 0.456041, -0.462071, 0.70987, -0.601475, -0.490987, 0.578566, -0.551351, -0.435716, 0.626723, -0.690718, -0.591662, -0.206776, 1.287083, -0.596151, -0.575776, -0.630523, -0.119017, 0.122767, 0.120168, 0.12413, 0.119837, 0.128318, 0.318233, 0.360813, 0.352415, 0.334589, 0.34494, 0.457918, 0.12702]"
S1/C(=C(/C#N)C(=O)N)N(c2ccccc2)C(c2ccccc2)=C1,"[0.12261, 0.166104, -0.307496, 0.293489, -0.500073, 0.596169, -0.575263, -0.693825, -0.093644, 0.168787, -0.14613, -0.071698, -0.081442, -0.070584, -0.147734, 0.138093, 0.035975, -0.125678, -0.087246, -0.093619, -0.090863, -0.12524, -0.304315, 0.342388, 0.351895, 0.126574, 0.107114, 0.10507, 0.106683, 0.127892, 0.111219, 0.107381, 0.106717, 0.108101, 0.111559, 0.181032]"
[O-][N+](=O)N=C(N(N=Cc1ccc(OC)cc1)Cc1ccccc1)N,"[-0.471117, 0.747783, -0.435336, -0.535948, 0.550084, -0.023216, -0.232577, 0.035178, 0.022224, -0.09754, -0.209875, 0.269206, -0.211075, -0.129898, -0.240175, -0.099106, -0.100797, 0.083526, -0.145434, -0.087474, -0.108595, -0.08948, -0.155013, -0.641302, 0.07983, 0.105913, 0.131304, 0.111079, 0.0968, 0.097687, 0.123236, 0.109668, 0.09659, 0.114885, 0.109006, 0.105803, 0.103598, 0.104159, 0.110418, 0.349351, 0.356632]"
S=c1sc(C(=O)OC)c(C)n1Cc1ccccc1,"[-0.429797, 0.147814, 0.099328, -0.267972, 0.587486, -0.528059, -0.236643, -0.128859, 0.259662, -0.398338, -0.028234, -0.068273, 0.075461, -0.151367, -0.09073, -0.106511, -0.0838, -0.136736, 0.104275, 0.104382, 0.110121, 0.14692, 0.128188, 0.148009, 0.104594, 0.104648, 0.109513, 0.105954, 0.106797, 0.10584, 0.10633]"
O(c1nccn2c1nc(C)c2N)Cc1ccccc1,"[-0.209943, 0.335813, -0.432574, 0.022489, -0.089735, 0.004167, 0.132109, -0.458517, 0.155664, -0.372185, 0.174883, -0.680899, 0.027622, 0.070431, -0.145899, -0.095414, -0.111659, -0.095467, -0.15575, 0.105146, 0.114891, 0.135093, 0.122232, 0.123605, 0.311715, 0.31417, 0.082341, 0.084014, 0.111257, 0.10493, 0.102516, 0.102646, 0.110308]"
O=C(NC1(c2ccc(F)cc2)CCCC1)c1cnsc1,"[-0.539121, 0.540322, -0.472564, 0.262029, 0.002733, -0.104054, -0.230574, 0.298549, -0.166586, -0.23177, -0.09328, -0.210874, -0.109272, -0.113414, -0.212435, -0.10425, 0.089797, -0.35264, 0.221124, -0.186026, 0.287496, 0.112113, 0.142829, 0.142217, 0.108087, 0.080215, 0.09744, 0.062002, 0.071259, 0.07107, 0.060384, 0.080094, 0.099093, 0.128782, 0.169224]"
S(=O)(=O)(Cc1nc2c([n+]([O-])c1C(=O)NC)cccc2)CC,"[1.132775, -0.598127, -0.612945, -0.375891, 0.286875, -0.362307, 0.194635, 0.03328, 0.341103, -0.433003, -0.110843, 0.498191, -0.538028, -0.354532, -0.161375, -0.136552, -0.072985, -0.062547, -0.145098, -0.257009, -0.307461, 0.166098, 0.153468, 0.292945, 0.103567, 0.110369, 0.098523, 0.127347, 0.120072, 0.116259, 0.135178, 0.130472, 0.14251, 0.114896, 0.110566, 0.119572]"
CCc1cccc(CC)c1NC(=O)/C(Cl)=C(/Cl)C(=O)O,"[-0.310737, -0.124707, 0.040827, -0.154015, -0.085686, -0.160081, 0.035025, -0.108105, -0.323462, 0.087659, -0.400401, 0.529902, -0.538852, -0.022466, -0.022751, -0.039123, -0.031953, 0.651363, -0.501526, -0.52127, 0.104596, 0.098464, 0.102141, 0.082064, 0.071064, 0.109142, 0.102391, 0.108058, 0.077007, 0.083318, 0.097058, 0.10449, 0.104522, 0.321395, 0.434648]"
CC(C)(C)OC(=O)Nc1csc(Br)n1,"[-0.442106, 0.457944, -0.439893, -0.423822, -0.350552, 0.744047, -0.598937, -0.467478, 0.381486, -0.352189, 0.110952, 0.163217, -0.036813, -0.408144, 0.131414, 0.129808, 0.126385, 0.125415, 0.130245, 0.130068, 0.126382, 0.125367, 0.124899, 0.342235, 0.170068]"
CCC(=O)c1cccc(S(=O)(=O)N(C)C(CC)c2ccncc2)c1,"[-0.310406, -0.210021, 0.467928, -0.477015, -0.018002, -0.08561, -0.07859, -0.070259, -0.099654, 1.104668, -0.570233, -0.56034, -0.301196, -0.202212, 0.0817, -0.125832, -0.321116, 0.091711, -0.187365, 0.099872, -0.357736, 0.094463, -0.183111, -0.089632, 0.112175, 0.097343, 0.111554, 0.106754, 0.108466, 0.117379, 0.118016, 0.124736, 0.11663, 0.113492, 0.095961, 0.071522, 0.083543, 0.072679, 0.105436, 0.101481, 0.106927, 0.127823, 0.086442, 0.084204, 0.115001, 0.130422]"
O=C1NC2C(CO)CC=CC2c2cc3c(cc21)OCO3,"[-0.59519, 0.542271, -0.466549, 0.126595, -0.050256, 0.087593, -0.544459, -0.144195, -0.097497, -0.157834, -0.048274, 0.069066, -0.252748, 0.179783, 0.14406, -0.193022, -0.11482, -0.250572, 0.218516, -0.247749, 0.304529, 0.047577, 0.075761, 0.047014, 0.043989, 0.374899, 0.092998, 0.084545, 0.095056, 0.099743, 0.086063, 0.137034, 0.147085, 0.079262, 0.079726]"
COC1(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O1,"[-0.139163, -0.271634, 0.329404, 0.576574, -0.504639, -0.528448, -0.343523, 0.248708, -0.589061, 0.025896, -0.473455, 0.633574, -0.477004, -0.585181, 0.115434, 0.118856, -0.542657, 0.128822, -0.533187, 0.037896, -0.54485, -0.340652, 0.089073, 0.108231, 0.099225, 0.434294, 0.125915, 0.132567, 0.052659, 0.343808, 0.091939, 0.270745, 0.144407, 0.144203, 0.146127, 0.070029, 0.06941, 0.380752, 0.053942, 0.389484, 0.059507, 0.085619, 0.366357]"
O=C1CC(c2ccco2)CC2=Nc3ccccc3NC=C12,"[-0.551259, 0.458127, -0.271689, -0.020283, 0.195286, -0.26147, -0.206482, 0.009609, -0.168624, -0.235656, 0.319395, -0.459312, 0.156094, -0.147252, -0.101218, -0.09056, -0.188364, 0.134208, -0.252403, 0.172315, -0.288064, 0.1179, 0.119073, 0.085212, 0.145973, 0.139632, 0.111871, 0.109661, 0.103025, 0.116656, 0.110925, 0.109591, 0.120133, 0.300829, 0.107122]"
COc1cccc(C(CN)N(C)c2ccccc2)c1O,"[-0.12363, -0.216294, 0.127783, -0.228956, -0.107447, -0.136826, -0.063078, 0.05827, 0.010873, -0.678523, -0.214339, -0.222858, 0.175489, -0.166801, -0.08642, -0.119209, -0.09195, -0.177811, 0.164573, -0.469552, 0.108792, 0.098323, 0.097854, 0.117901, 0.102645, 0.099261, 0.067169, 0.062674, 0.066627, 0.279555, 0.272347, 0.100886, 0.103968, 0.080322, 0.108963, 0.098582, 0.097994, 0.10198, 0.112441, 0.388423]"
CC(C)(Oc1ccc(Br)cc1)C(N)=O,"[-0.428986, 0.27555, -0.429956, -0.278632, 0.282974, -0.189411, -0.121025, 0.083446, -0.157166, -0.118139, -0.222803, 0.555082, -0.706188, -0.549663, 0.139196, 0.129189, 0.131453, 0.129193, 0.140037, 0.131919, 0.137374, 0.124224, 0.124285, 0.126425, 0.340274, 0.351349]"
Cn1c(I)cnc1I,"[-0.21149, 0.020851, 0.009175, -0.034218, -0.057284, -0.388293, 0.185045, -0.024856, 0.121354, 0.121119, 0.122464, 0.136134]"
Clc1cccc(Cl)c1-c1nnc(CNC2CC2)o1,"[-0.089261, 0.154364, -0.169878, -0.032814, -0.162209, 0.154948, -0.087914, -0.126346, 0.335766, -0.286008, -0.301541, 0.373745, -0.085243, -0.416677, 0.128281, -0.257512, -0.262404, -0.228228, 0.13863, 0.123904, 0.133964, 0.085602, 0.111491, 0.251231, 0.047668, 0.112139, 0.11996, 0.113459, 0.120882]"
CC(C)c1ncc(CN2CCc3onc(Nc4ccccc4)c3C2)cn1,"[-0.350423, 0.035446, -0.350623, 0.376608, -0.418613, 0.10882, -0.013472, -0.063776, -0.210003, -0.019941, -0.223524, 0.208441, -0.088926, -0.339785, 0.295397, -0.360548, 0.245134, -0.222071, -0.080323, -0.138763, -0.075527, -0.200728, -0.204602, -0.025685, 0.078417, -0.389819, 0.109057, 0.106722, 0.104239, 0.065256, 0.104157, 0.106906, 0.109211, 0.091391, 0.059706, 0.088448, 0.077987, 0.07161, 0.105055, 0.122006, 0.301657, 0.119777, 0.104384, 0.102226, 0.107802, 0.109269, 0.076902, 0.086408, 0.098713]"
O=C1c2ccccc2C2CNC1(O)c1ccccc12,"[-0.443217, 0.355441, -0.08059, -0.073373, -0.111997, -0.054192, -0.157958, 0.080438, -0.076619, 0.001713, -0.500736, 0.325673, -0.554395, -0.053399, -0.108067, -0.10523, -0.095314, -0.150199, 0.047813, 0.113376, 0.111055, 0.107953, 0.111357, 0.088065, 0.058601, 0.078667, 0.27203, 0.381332, 0.1158, 0.104707, 0.103553, 0.107714]"
O=C(OC)C1C(=O)N(c2ccccc2)C2=C(C(=O)CCC2)C1,"[-0.518952, 0.613785, -0.256207, -0.127819, -0.244541, 0.535219, -0.498655, -0.191411, 0.17376, -0.159457, -0.082604, -0.100022, -0.08202, -0.165882, 0.198144, -0.176514, 0.453914, -0.508507, -0.254257, -0.101025, -0.200767, -0.138016, 0.107249, 0.105064, 0.11271, 0.136976, 0.130073, 0.110183, 0.107609, 0.109912, 0.123967, 0.105053, 0.11023, 0.081834, 0.077975, 0.102326, 0.101712, 0.108651, 0.100309]"
CC1CCN(S(=O)(=O)c2ccc[nH]c2=O)CC1,"[-0.364754, 0.08009, -0.183742, -0.01131, -0.317032, 1.141245, -0.565459, -0.567374, -0.273404, 0.018899, -0.226094, 0.121125, -0.316035, 0.54061, -0.563143, -0.011474, -0.181928, 0.102799, 0.101868, 0.102575, 0.045931, 0.079498, 0.087437, 0.081451, 0.061817, 0.115312, 0.134499, 0.116126, 0.340823, 0.083413, 0.060092, 0.086733, 0.079408]"
O=c1c2ccccc2nnn1CN(CC1CCCO1)CC1CCCO1,"[-0.512479, 0.458578, -0.102166, -0.073731, -0.083718, -0.061501, -0.141271, 0.174571, -0.254403, -0.008502, -0.05388, 0.041605, -0.175397, -0.10877, 0.185049, -0.193425, -0.153618, 0.07797, -0.330277, -0.107765, 0.188597, -0.192204, -0.150695, 0.078353, -0.339167, 0.121886, 0.116691, 0.116026, 0.127858, 0.08952, 0.085323, 0.067996, 0.087617, 0.036168, 0.081126, 0.087679, 0.075146, 0.081804, 0.039162, 0.049332, 0.068182, 0.078919, 0.034531, 0.068824, 0.084469, 0.081061, 0.074324, 0.036959, 0.047641]"
COc1ccc(NC(C)=O)cc1C(C)OCCN,"[-0.127802, -0.208426, 0.191095, -0.225325, -0.182716, 0.218064, -0.44287, 0.626448, -0.489078, -0.554501, -0.227395, -0.047942, 0.218058, -0.403299, -0.308659, 0.039644, 0.045032, -0.702291, 0.094562, 0.093958, 0.106362, 0.119703, 0.127475, 0.313209, 0.146345, 0.145473, 0.146559, 0.118292, 0.038043, 0.120122, 0.113594, 0.120254, 0.047337, 0.052064, 0.038742, 0.067202, 0.288804, 0.283862]"
O=C1c2c(c(O)cc(O)c2)OC2C=CC(O)=C(OC)C12,"[-0.429765, 0.447422, -0.1229, 0.084274, 0.250762, -0.468578, -0.342068, 0.329612, -0.497579, -0.23994, -0.27008, 0.191929, -0.150994, -0.19217, 0.164635, -0.479778, 0.094234, -0.214553, -0.129614, -0.22088, 0.39619, 0.157392, 0.398463, 0.135548, 0.057488, 0.126226, 0.131279, 0.392819, 0.086484, 0.104738, 0.09184, 0.117566]"
CCCc1cc2c(=O)n(C(C)(C)C(=O)O)c(=O)[nH]c2s1,"[-0.330783, -0.06845, -0.157166, 0.049256, -0.177024, -0.191547, 0.512507, -0.497884, -0.281205, 0.218455, -0.40692, -0.399918, 0.614928, -0.558996, -0.522138, 0.639292, -0.561643, -0.389787, 0.176462, 0.011879, 0.093313, 0.100164, 0.103997, 0.070777, 0.066974, 0.09493, 0.092241, 0.140447, 0.12719, 0.129177, 0.132072, 0.138341, 0.13404, 0.124908, 0.423571, 0.348539]"
Cc1c[nH]c(CN2CCC(C)(O)C(C)C2)c(C)c1=O,"[-0.349286, -0.039159, -0.003378, -0.277488, 0.159215, -0.096719, -0.178464, -0.023308, -0.228002, 0.360997, -0.433624, -0.591223, -0.041415, -0.356043, -0.059169, -0.076675, -0.333251, 0.338905, -0.548721, 0.112313, 0.118627, 0.117702, 0.110581, 0.300678, 0.061884, 0.092765, 0.067776, 0.041565, 0.095996, 0.095408, 0.11283, 0.118079, 0.123186, 0.367658, 0.06669, 0.112428, 0.101393, 0.107171, 0.048157, 0.074262, 0.108915, 0.116952, 0.10379]"
O=C(Nc1ncco1)NC1C2CCOC2C12CCC2,"[-0.582027, 0.689443, -0.496587, 0.546962, -0.516857, -0.041648, -0.048285, -0.17764, -0.474076, 0.091912, -0.109352, -0.193102, 0.065597, -0.338225, 0.114956, 0.059043, -0.17683, -0.124577, -0.189208, 0.343424, 0.132809, 0.132896, 0.304068, 0.086316, 0.082482, 0.083588, 0.090413, 0.065228, 0.057143, 0.042948, 0.089026, 0.073946, 0.075309, 0.073173, 0.082554, 0.08518]"
CN(c1ccccc1)[C@H](CN)CC=Cc1ccccc1,"[-0.219221, -0.184586, 0.185234, -0.194791, -0.079383, -0.131766, -0.074997, -0.20967, 0.094695, 0.017396, -0.685905, -0.185233, -0.07525, -0.163342, 0.108359, -0.143388, -0.094879, -0.113623, -0.100893, -0.15368, 0.087932, 0.108633, 0.105714, 0.114538, 0.101749, 0.096462, 0.099439, 0.10845, 0.058098, 0.068519, 0.036506, 0.281239, 0.278406, 0.083899, 0.090199, 0.087988, 0.10834, 0.084997, 0.09754, 0.100752, 0.101209, 0.104314]"
Cc1nccnc1S(=O)(=O)C1CCCN(C(=O)OC(C)(C)C)C1,"[-0.416677, 0.298465, -0.317728, 0.06514, 0.041364, -0.259229, -0.029201, 1.04684, -0.569366, -0.568841, -0.149989, -0.137531, -0.14728, -0.021691, -0.240224, 0.66894, -0.577566, -0.350044, 0.451715, -0.440448, -0.4361, -0.424073, -0.031089, 0.145665, 0.137209, 0.144228, 0.108398, 0.108698, 0.102159, 0.090983, 0.089097, 0.08397, 0.082908, 0.084095, 0.074763, 0.1217, 0.12528, 0.127965, 0.127241, 0.121424, 0.125963, 0.120656, 0.121235, 0.122518, 0.08324, 0.095221]"
[O-][N+](=Cc1ccccc1)[C@@H](C(=O)N)Cc1ccccc1,"[-0.497972, 0.315776, -0.106099, 0.082135, -0.137798, -0.097485, -0.089927, -0.098384, -0.126682, -0.060248, 0.590774, -0.560447, -0.687479, -0.218174, 0.104028, -0.154263, -0.089309, -0.112717, -0.08749, -0.155088, 0.104118, 0.111765, 0.10449, 0.105222, 0.108394, 0.112659, 0.106657, 0.336285, 0.349171, 0.099872, 0.120689, 0.110829, 0.104109, 0.104417, 0.103017, 0.105157]"
S1(=O)(=O)C2=C(C(=O)c3c(ccc(C(OC)O)n3)C2=O)NCC1,"[1.128628, -0.579976, -0.592017, -0.373106, 0.174649, 0.361125, -0.384778, 0.11349, -0.069633, -0.028217, -0.131434, 0.169706, 0.343577, -0.30639, -0.125645, -0.586516, -0.339282, 0.430778, -0.442672, -0.290497, 0.043139, -0.338341, 0.131391, 0.133624, 0.054947, 0.086917, 0.106583, 0.089323, 0.399663, 0.313821, 0.089271, 0.105779, 0.168326, 0.143766]"
Cc1cc(C(C)NC(=O)Nc2ncnc3[nH]c(C)c(C)c23)c(C)o1,"[-0.403715, 0.269964, -0.33153, -0.120957, 0.222927, -0.381979, -0.472099, 0.683861, -0.619347, -0.451306, 0.413892, -0.465741, 0.257725, -0.484457, 0.34736, -0.349965, 0.187354, -0.387727, -0.013988, -0.347009, -0.238858, 0.227323, -0.402237, -0.224874, 0.124749, 0.134272, 0.132831, 0.144217, 0.064818, 0.116728, 0.118178, 0.1204, 0.273802, 0.30447, 0.078961, 0.328756, 0.130334, 0.127288, 0.133047, 0.119273, 0.122016, 0.118985, 0.134538, 0.13604, 0.121682]"
CSC1=C(N)CN=C1c1ccccc1Br,"[-0.352001, -0.081313, -0.253331, 0.303473, -0.597355, -0.083597, -0.459219, 0.225845, 0.00215, -0.106315, -0.099185, -0.079313, -0.13765, 0.07291, -0.117507, 0.126709, 0.143007, 0.124548, 0.339665, 0.32761, 0.120152, 0.11764, 0.11909, 0.108345, 0.111647, 0.123995]"
CCc1c(C#N)c(-c2ccc(-c3ccc(F)cc3)cc2)c(C(=O)O)n1C,"[-0.319159, -0.140695, 0.147577, -0.155341, 0.30577, -0.471127, 0.007676, 0.069916, -0.11757, -0.132079, 0.061776, 0.038096, -0.10711, -0.229748, 0.296317, -0.171251, -0.227799, -0.108269, -0.132626, -0.124039, -0.11424, 0.621403, -0.554404, -0.537005, 0.056056, -0.223577, 0.104782, 0.113442, 0.111852, 0.094999, 0.108334, 0.111267, 0.106493, 0.114616, 0.141359, 0.140276, 0.114157, 0.106296, 0.10939, 0.419996, 0.124355, 0.120323, 0.119517]"
O=c1oc2c(ccc3c2C(OC(=O)C)C(OC)C(C)(C)O3)cc1,"[-0.535083, 0.604044, -0.235039, 0.243917, -0.060756, -0.082105, -0.228215, 0.27209, -0.216441, 0.137995, -0.318442, 0.68923, -0.541723, -0.499141, 0.033161, -0.250329, -0.134331, 0.328895, -0.433561, -0.417495, -0.268783, -0.01181, -0.305073, 0.115419, 0.139457, 0.076279, 0.155392, 0.167118, 0.157773, 0.086091, 0.086503, 0.104208, 0.085617, 0.124625, 0.133911, 0.131046, 0.123647, 0.129034, 0.129704, 0.128174, 0.154995]"
Cc1nnc(NCC2COC3(CNCCOC3)C2)o1,"[-0.430151, 0.416201, -0.339332, -0.381202, 0.50036, -0.418616, 0.011862, -0.013296, 0.03794, -0.323363, 0.238132, -0.08262, -0.424546, -0.023723, 0.026448, -0.277533, -0.024508, -0.247155, -0.289864, 0.156605, 0.149905, 0.146955, 0.316615, 0.070745, 0.078892, 0.07316, 0.053458, 0.048939, 0.079015, 0.068556, 0.230059, 0.05533, 0.087543, 0.069064, 0.046028, 0.056133, 0.06777, 0.095532, 0.094662]"
CC(C)(C)[C@H](O)[C@@H](CN)c1ccc2ccccc2c1,"[-0.380178, 0.19593, -0.380654, -0.383403, 0.17238, -0.544524, -0.13079, 0.047474, -0.684745, 0.096601, -0.138191, -0.130063, 0.058561, -0.145304, -0.106032, -0.099288, -0.149543, 0.074734, -0.208958, 0.103313, 0.105753, 0.102608, 0.103958, 0.099816, 0.107579, 0.09922, 0.107316, 0.118468, 0.049765, 0.360788, 0.067937, 0.062303, 0.060972, 0.269487, 0.277721, 0.100954, 0.106302, 0.108067, 0.105202, 0.104614, 0.107747, 0.106106]"
CCN1CCCCCCCCCC(=NO)C(=NO)C1,"[-0.362894, 0.022399, -0.203492, -0.040058, -0.152265, -0.122615, -0.128864, -0.127388, -0.126646, -0.131048, -0.11177, -0.187146, 0.156794, -0.173497, -0.380954, 0.135716, -0.191861, -0.393566, -0.097577, 0.101931, 0.087976, 0.102933, 0.046821, 0.064041, 0.048539, 0.074469, 0.068935, 0.076454, 0.059461, 0.072457, 0.068426, 0.062992, 0.062259, 0.063816, 0.063051, 0.070482, 0.078433, 0.059093, 0.075861, 0.064117, 0.101811, 0.10474, 0.391385, 0.394207, 0.06138, 0.090658]"
Oc1ccc(Oc2c(F)c(F)nc(F)c2F)cc1,"[-0.500251, 0.318178, -0.232244, -0.15869, 0.208458, -0.181136, 0.131329, 0.020951, -0.087522, 0.348745, -0.129071, -0.469375, 0.359063, -0.127811, 0.014408, -0.094128, -0.168597, -0.198026, 0.402996, 0.131954, 0.134999, 0.136335, 0.139436]"
CCC1CNC(C(C)C)CN1c1onc(C)c1C,"[-0.323687, -0.132041, 0.112945, -0.040061, -0.455472, 0.100783, 0.082515, -0.36535, -0.355942, -0.069265, -0.211959, 0.243847, -0.100086, -0.339936, 0.219837, -0.375289, -0.141829, -0.313419, 0.106395, 0.09953, 0.094336, 0.083079, 0.08283, 0.041225, 0.052587, 0.078021, 0.251456, 0.026407, 0.048138, 0.101793, 0.103796, 0.1074, 0.103373, 0.096228, 0.10082, 0.083538, 0.069974, 0.136645, 0.131098, 0.129307, 0.11316, 0.106451, 0.116823]"
Clc1ccc2cccnc2c1CNC1CCc2ncnn2C1,"[-0.110317, 0.116082, -0.152086, -0.116755, 0.025525, -0.076809, -0.158932, 0.114311, -0.352143, 0.167244, -0.042735, -0.012586, -0.450178, 0.137242, -0.184317, -0.200712, 0.284368, -0.496036, 0.145746, -0.368511, 0.103612, -0.103673, 0.129103, 0.120451, 0.115901, 0.122449, 0.085979, 0.070768, 0.050283, 0.243709, 0.064668, 0.090188, 0.094459, 0.109401, 0.11623, 0.117168, 0.09796, 0.102944]"
COc1ccc2ccccc2c1-c1cc(CN)on1,"[-0.133836, -0.199011, 0.233119, -0.224194, -0.107676, 0.040606, -0.142569, -0.119103, -0.090043, -0.152514, 0.051954, -0.141887, 0.217114, -0.338746, 0.220901, -0.010744, -0.6794, -0.09216, -0.303131, 0.104671, 0.111948, 0.105096, 0.133664, 0.122489, 0.115109, 0.111016, 0.108624, 0.103987, 0.177633, 0.096909, 0.097478, 0.291142, 0.291554]"
COc1c(Br)ccc(Br)c1N,"[-0.13254, -0.224278, 0.096536, 0.022187, -0.102896, -0.163429, -0.121419, -0.005929, -0.109841, 0.175466, -0.629188, 0.112592, 0.092055, 0.089372, 0.128409, 0.128366, 0.326308, 0.318229]"
CC(=O)c1sc(Br)nc1Br,"[-0.476116, 0.546723, -0.463526, -0.185726, 0.140295, 0.169073, 0.002285, -0.35588, 0.201527, -0.03694, 0.155, 0.159135, 0.144151]"
O=C1C2=C(C[C@]3(O[C@@H](C)CCC3)OC2)C[C@H](O)[C@]1(O)C,"[-0.458784, 0.363126, -0.161323, 0.165587, -0.309447, 0.447533, -0.358503, 0.257381, -0.397483, -0.198975, -0.098383, -0.264724, -0.358225, 0.066438, -0.242087, 0.179843, -0.547607, 0.211319, -0.573138, -0.416109, 0.124898, 0.133755, 0.028408, 0.11394, 0.11645, 0.117301, 0.080317, 0.077021, 0.074553, 0.070595, 0.097589, 0.100763, 0.086535, 0.056887, 0.115936, 0.117311, 0.045548, 0.380644, 0.377795, 0.120306, 0.125438, 0.131571]"
S(=O)(=O)(On1c(=O)[nH]c2c(cccc2)c1=O)CCCC,"[1.205238, -0.533517, -0.543821, -0.26197, -0.08772, 0.616688, -0.538342, -0.438656, 0.254578, -0.16459, -0.056636, -0.129121, -0.038725, -0.206998, 0.475476, -0.483328, -0.323701, -0.105401, -0.063417, -0.330243, 0.355073, 0.120534, 0.116447, 0.11435, 0.13303, 0.150271, 0.151658, 0.085775, 0.082754, 0.06899, 0.070542, 0.101651, 0.101329, 0.101802]"
C#CCNc1cc(S(=O)(=O)N(C)C)ccc1NCC,"[-0.373405, -0.001369, 0.040666, -0.417529, 0.107808, -0.149883, -0.146925, 1.11235, -0.586154, -0.593836, -0.247497, -0.207246, -0.209905, -0.066645, -0.204362, 0.177229, -0.376479, 0.077134, -0.349944, 0.249144, 0.097542, 0.107792, 0.260622, 0.12497, 0.09014, 0.110497, 0.112722, 0.115065, 0.104496, 0.094353, 0.121626, 0.119141, 0.249457, 0.062184, 0.055686, 0.109291, 0.113126, 0.11814]"
Nc1nnn(-c2ccc(Br)cc2)c1C(=O)O,"[-0.640635, 0.366503, -0.335037, -0.095085, 0.113829, 0.130902, -0.112023, -0.131056, 0.115625, -0.1318, -0.126139, -0.135201, -0.226162, 0.632037, -0.563503, -0.527047, 0.36742, 0.350535, 0.13222, 0.129681, 0.131019, 0.131775, 0.422144]"
CN(Cc1cscn1)C(=O)c1snnc1C(C)(C)C,"[-0.225374, -0.119493, -0.07608, 0.189176, -0.256984, 0.097534, 0.010714, -0.35352, 0.478582, -0.524399, -0.157058, 0.177832, -0.183621, -0.115527, 0.105066, 0.232636, -0.385585, -0.383605, -0.385332, 0.108605, 0.120859, 0.10543, 0.104964, 0.110153, 0.174142, 0.141912, 0.116933, 0.110619, 0.111504, 0.11488, 0.116693, 0.097555, 0.111622, 0.115851, 0.113318]"
O1[C@@H](n2c3ncnc(N)c3c(C#C)c2)[C@H](O)[C@H](O)[C@H]1CO,"[-0.340302, 0.221704, -0.116383, 0.308534, -0.480219, 0.27369, -0.516458, 0.473038, -0.636863, -0.23116, 0.033755, 0.003553, -0.369804, -0.065598, 0.111185, -0.532149, 0.121511, -0.564963, 0.125196, 0.056589, -0.535605, 0.075047, 0.076586, 0.325662, 0.347312, 0.247165, 0.129459, 0.07861, 0.378314, 0.049383, 0.385713, 0.063597, 0.067769, 0.059103, 0.377027]"
CCOC(=O)c1c(C)[nH]c(O)c(-c2ccccc2)c1=O,"[-0.368709, 0.122601, -0.274783, 0.615684, -0.555159, -0.352763, 0.341942, -0.41743, -0.355518, 0.431686, -0.496417, -0.3033, 0.108036, -0.175926, -0.092493, -0.104684, -0.093779, -0.123882, 0.426675, -0.516931, 0.114261, 0.113937, 0.12138, 0.06647, 0.059623, 0.149434, 0.13453, 0.149894, 0.330915, 0.404976, 0.110035, 0.105188, 0.102145, 0.107264, 0.115098]"
COc1ccc2c3c1OC1C(F)C=CC4(O)C(C2)NCCC314,"[-0.134812, -0.206934, 0.141802, -0.237167, -0.172027, 0.066262, -0.116218, 0.116293, -0.261646, 0.086652, 0.206613, -0.217691, -0.161676, -0.164223, 0.267606, -0.57435, 0.074647, -0.210977, -0.474865, 0.023925, -0.199938, 0.005263, 0.101111, 0.10111, 0.109803, 0.124483, 0.115126, 0.078942, 0.060086, 0.129254, 0.120404, 0.353879, 0.066813, 0.097146, 0.099964, 0.274226, 0.045164, 0.074417, 0.090009, 0.101522]"
CCOC(=O)C1=C(C)C(C(=O)Nc2ccccc2SC)C(C)=N1,"[-0.364462, 0.124704, -0.273138, 0.563458, -0.541866, -0.030031, 0.155473, -0.38114, -0.257584, 0.578497, -0.553696, -0.441832, 0.168157, -0.166572, -0.097751, -0.088157, -0.135181, -0.018396, -0.04054, -0.355132, 0.345631, -0.417292, -0.402365, 0.115011, 0.11604, 0.115945, 0.06364, 0.062905, 0.135717, 0.13235, 0.123319, 0.134656, 0.311843, 0.122389, 0.110318, 0.112196, 0.115601, 0.141443, 0.158741, 0.134114, 0.136986, 0.142404, 0.143596]"
O=C1O[C@@H]2[C@@H](C1=C)[C@H](OC(=O)C(=C)CO)CC(=C)[C@H]1[C@H]2C(=C)[C@H](O)C1,"[-0.517876, 0.563902, -0.281802, 0.15992, -0.133444, -0.025109, -0.254635, 0.198484, -0.307627, 0.564918, -0.520385, -0.044065, -0.262243, 0.089516, -0.536175, -0.247349, 0.144394, -0.394573, -0.025807, -0.102214, 0.074703, -0.369705, 0.234752, -0.579722, -0.24665, 0.062244, 0.098204, 0.144647, 0.144726, 0.05562, 0.146714, 0.144983, 0.064331, 0.066165, 0.376866, 0.111211, 0.100565, 0.133545, 0.13972, 0.067391, 0.087227, 0.138975, 0.142527, 0.024891, 0.378789, 0.098787, 0.090661]"
Oc1nnc(-c2ccccc2)nc1Cc1ccco1,"[-0.45637, 0.334381, -0.267501, -0.210972, 0.295367, 0.002522, -0.112592, -0.097758, -0.088784, -0.093993, -0.110208, -0.351513, 0.189682, -0.250752, 0.223771, -0.259934, -0.203977, 0.012807, -0.162684, 0.411612, 0.105557, 0.107767, 0.104143, 0.106447, 0.100585, 0.134619, 0.129077, 0.151036, 0.142665, 0.114998]"
CN1C(Cl)=NS(=O)(=O)c2cc(Cl)ccc21,"[-0.226941, -0.099886, 0.434546, -0.072614, -0.568716, 1.198198, -0.552476, -0.539816, -0.177434, -0.129302, 0.148162, -0.117841, -0.114758, -0.155333, 0.18429, 0.116479, 0.129775, 0.128309, 0.143755, 0.13647, 0.135133]"
O=C1O[C@@H]2[C@@]3(C)OC[C@]4(C(=O)C=C5C(C)=CC(=O)[C@]5(C)[C@H]4[C@H]2O)[C@@H]13,"[-0.501164, 0.598839, -0.31152, 0.047797, 0.281195, -0.422246, -0.28819, 0.01661, -0.007537, 0.448612, -0.458106, -0.259389, 0.055428, 0.198581, -0.381881, -0.286004, 0.432673, -0.447619, 0.02108, -0.373375, -0.136904, 0.175394, -0.530335, -0.260141, 0.094299, 0.130921, 0.135855, 0.133572, 0.083666, 0.076077, 0.145131, 0.133556, 0.140411, 0.142421, 0.161162, 0.1229, 0.123689, 0.123838, 0.072896, 0.053067, 0.373411, 0.141334]"
S(=O)(=O)(Cc1nc(N2N=C(C)CC2(C)C)nc(N)n1)C,"[1.210848, -0.632352, -0.605902, -0.405764, 0.502633, -0.54817, 0.515185, -0.080873, -0.286183, 0.304714, -0.407666, -0.294548, 0.33008, -0.416777, -0.416556, -0.570407, 0.638094, -0.675884, -0.589436, -0.527777, 0.171902, 0.172159, 0.137706, 0.136658, 0.134127, 0.120403, 0.12279, 0.115522, 0.119984, 0.123253, 0.123866, 0.125126, 0.116654, 0.352355, 0.361215, 0.178642, 0.186675, 0.157703]"
O=C(Nc1nnc2ccccn12)N1CCCC1CN1CCOCC1,"[-0.63345, 0.634989, -0.513801, 0.337864, -0.291504, -0.32287, 0.260759, -0.169322, -0.061229, -0.15004, 0.017566, -0.067555, -0.234997, -0.003883, -0.13262, -0.173174, 0.12996, -0.102008, -0.202518, -0.07927, 0.046133, -0.311553, 0.049273, -0.069487, 0.342646, 0.14618, 0.122355, 0.132454, 0.121946, 0.071054, 0.059055, 0.087282, 0.075639, 0.087672, 0.083995, 0.057072, 0.074257, 0.058318, 0.065309, 0.08716, 0.049377, 0.062239, 0.075107, 0.045397, 0.070556, 0.067668]"
CCCC1Cc2c(c(C)c(C)c3oc(C(=O)O)cc23)C1=O,"[-0.327139, -0.075062, -0.139387, -0.089331, -0.200281, 0.097977, -0.178607, 0.133178, -0.369997, -0.002458, -0.357353, 0.17183, -0.166856, 0.055284, 0.61837, -0.575022, -0.532466, -0.176583, -0.062212, 0.435636, -0.504585, 0.097194, 0.099769, 0.099557, 0.066166, 0.065537, 0.074063, 0.070557, 0.091697, 0.106954, 0.107654, 0.129533, 0.119332, 0.128035, 0.127536, 0.127061, 0.126276, 0.439715, 0.168426]"
COc1ccccc1C(N)c1cc2ccccc2o1,"[-0.134308, -0.204811, 0.212509, -0.245776, -0.082704, -0.145963, -0.124793, -0.075499, 0.118722, -0.712914, 0.210172, -0.310923, 0.013134, -0.138413, -0.131511, -0.1007, -0.211751, 0.199242, -0.217739, 0.102068, 0.101981, 0.112398, 0.124726, 0.111016, 0.107576, 0.10802, 0.081861, 0.300109, 0.289001, 0.166095, 0.120627, 0.107808, 0.107778, 0.142963]"
CN(C)CC1=NC(=O)C2C(=N1)c1ccccc1CC2(C)C,"[-0.226641, -0.10253, -0.231985, -0.137285, 0.465577, -0.550397, 0.595358, -0.495527, -0.26718, 0.323055, -0.445533, -0.057176, -0.089409, -0.11282, -0.066141, -0.15954, 0.107403, -0.240044, 0.24606, -0.399445, -0.393204, 0.074735, 0.0953, 0.095125, 0.101994, 0.079944, 0.10139, 0.085705, 0.102504, 0.138714, 0.109602, 0.112175, 0.10774, 0.116039, 0.103818, 0.104466, 0.115465, 0.121408, 0.115078, 0.113244, 0.123001, 0.119959]"
CC(C)(CC(=O)O)Cn1cc(Br)cn1,"[-0.396295, 0.237551, -0.400709, -0.34153, 0.714948, -0.574097, -0.561325, -0.121763, 0.193347, -0.137934, -0.014256, -0.095641, -0.064452, -0.300161, 0.114216, 0.115462, 0.118506, 0.114915, 0.112235, 0.122453, 0.123828, 0.126146, 0.428387, 0.099524, 0.101884, 0.146704, 0.138059]"
SC1=N/C(=C/c2c3c([nH]c2C)cccc3)C(=O)N1,"[-0.175112, 0.37055, -0.511236, 0.044606, -0.070327, -0.117302, -0.029115, 0.16934, -0.339093, 0.260933, -0.405091, -0.20274, -0.105097, -0.130299, -0.132681, 0.511707, -0.510508, -0.448686, 0.194192, 0.12021, 0.322857, 0.132071, 0.144036, 0.128005, 0.122497, 0.102586, 0.102157, 0.109398, 0.34214]"
CC1=Nc2c(C)noc2CC(c2ccccc2O)C1,"[-0.424204, 0.366057, -0.396372, -0.010986, 0.212193, -0.374321, -0.307755, -0.082141, 0.167721, -0.222855, 0.036451, -0.047404, -0.125244, -0.140107, -0.077278, -0.249817, 0.27419, -0.494188, -0.252787, 0.132606, 0.126198, 0.132639, 0.135096, 0.134861, 0.136718, 0.106243, 0.118532, 0.075438, 0.106373, 0.10201, 0.106199, 0.121275, 0.399862, 0.101579, 0.113218]"
NCCS(=O)c1ccc(I)cc1,"[-0.663273, 0.078826, -0.266802, 0.544564, -0.615888, -0.038828, -0.083356, -0.119019, 0.069049, -0.10927, -0.120373, -0.09174, 0.286512, 0.290708, 0.043967, 0.065038, 0.120582, 0.137824, 0.121845, 0.124719, 0.123671, 0.101245]"
P1(=O)(O)OC(c2ccccc2)=Cc2c1cccc2,"[1.281995, -0.728422, -0.647106, -0.378059, 0.278724, 0.019011, -0.106724, -0.090921, -0.086855, -0.089378, -0.1214, -0.341173, 0.167211, -0.275603, -0.038723, -0.103538, -0.061299, -0.138365, 0.416165, 0.115063, 0.098497, 0.094874, 0.096198, 0.097698, 0.133914, 0.109187, 0.098794, 0.096606, 0.10363]"
Cn1cc(CC2C(OCC3CC3)CCN2S(=O)(=O)C2CC2)cn1,"[-0.250863, 0.22008, -0.162966, 0.003982, -0.184535, 0.086196, 0.160892, -0.283673, 0.051555, -0.032669, -0.222035, -0.242483, -0.226209, 0.000671, -0.345454, 1.142444, -0.583753, -0.592466, -0.186584, -0.197407, -0.193198, -0.092347, -0.358636, 0.132168, 0.113386, 0.116288, 0.123422, 0.089589, 0.092576, 0.063171, 0.037289, 0.05228, 0.050504, 0.074314, 0.107771, 0.111105, 0.107731, 0.111941, 0.098147, 0.08792, 0.088907, 0.065632, 0.139918, 0.124257, 0.12526, 0.13001, 0.126648, 0.119224]"
O=C(O)CC1(O)c2ccccc2C(=O)N1CCCN1CCOCC1,"[-0.561324, 0.729482, -0.547114, -0.379877, 0.420127, -0.564513, -0.049175, -0.107479, -0.080143, -0.097702, -0.086581, -0.080258, 0.476322, -0.528721, -0.266794, 0.007154, -0.194397, -0.033813, -0.22056, -0.069276, 0.051581, -0.310631, 0.042015, -0.072383, 0.420786, 0.127734, 0.153886, 0.399265, 0.120154, 0.109887, 0.109193, 0.116944, 0.083044, 0.074708, 0.084439, 0.084737, 0.065462, 0.061544, 0.061205, 0.072058, 0.070698, 0.04764, 0.047083, 0.066324, 0.086531, 0.060739]"
COc1cc(CCN)c(S(=O)(=O)O)cc1OC,"[-0.131635, -0.172258, 0.176552, -0.277439, 0.146017, -0.225675, 0.075818, -0.69945, -0.190702, 1.279759, -0.596099, -0.582669, -0.640325, -0.180688, 0.149144, -0.193438, -0.132126, 0.10281, 0.114852, 0.10316, 0.120067, 0.095508, 0.104117, 0.053524, 0.070199, 0.271712, 0.285501, 0.446718, 0.141907, 0.096017, 0.091881, 0.097243]"
Cc1cc(NC(=O)NC2CCCCC2O)ccc1N(C)C,"[-0.361251, 0.103244, -0.276624, 0.250432, -0.471839, 0.681356, -0.577806, -0.508715, 0.12499, -0.185474, -0.124627, -0.116479, -0.20612, 0.203859, -0.577255, -0.205118, -0.154182, 0.081408, -0.148307, -0.223455, -0.224381, 0.116941, 0.111542, 0.114897, 0.11529, 0.316906, 0.288255, 0.054107, 0.088979, 0.075048, 0.072812, 0.071326, 0.068514, 0.067528, 0.078894, 0.085918, 0.031166, 0.376341, 0.127687, 0.108057, 0.075869, 0.091047, 0.104763, 0.100678, 0.075219, 0.098562]"
Cc1cc(=[N+](C)C)cc2sc3cc(N(C)C)cc(C)c3nc1-2,"[-0.374982, 0.157293, -0.263066, 0.236855, 0.028903, -0.23048, -0.23349, -0.272891, 0.032818, 0.105164, 0.030864, -0.271158, 0.238001, 0.026885, -0.226964, -0.233145, -0.260315, 0.156096, -0.375954, 0.115495, -0.262492, 0.114056, 0.129956, 0.131176, 0.131192, 0.127771, 0.116623, 0.116235, 0.132771, 0.116627, 0.118478, 0.131614, 0.130951, 0.13071, 0.115895, 0.131426, 0.115361, 0.131543, 0.117545, 0.117815, 0.125465, 0.131508, 0.131533, 0.130313]"
O=C1CCC(C(=O)O)(c2ccccc2Br)CN1,"[-0.625381, 0.572392, -0.253122, -0.153447, -0.029579, 0.632528, -0.538858, -0.528936, 0.015285, -0.129796, -0.089804, -0.07591, -0.141058, 0.066049, -0.098654, -0.009261, -0.403075, 0.116116, 0.12903, 0.094982, 0.096557, 0.427348, 0.117517, 0.112807, 0.115248, 0.120745, 0.07415, 0.075516, 0.310613]"
CCOC(=O)C1C(C(=O)O)CN(C)C(C)C1(O)c1ccccc1,"[-0.359158, 0.124805, -0.277303, 0.603111, -0.543682, -0.217684, -0.142331, 0.672806, -0.557118, -0.534521, -0.054266, -0.208308, -0.217288, 0.073245, -0.384538, 0.258347, -0.550285, 0.031373, -0.126761, -0.096633, -0.103698, -0.102917, -0.11372, 0.112705, 0.114052, 0.113857, 0.068752, 0.064332, 0.101213, 0.110549, 0.422145, 0.059402, 0.088691, 0.080475, 0.099598, 0.103403, 0.054125, 0.116462, 0.115748, 0.112863, 0.375162, 0.102348, 0.101546, 0.099, 0.102925, 0.107171]"
Clc1ccc(C2(OCc3ccccc3)CNC2)cc1Cl,"[-0.109632, 0.087745, -0.13677, -0.118364, 0.038777, 0.231222, -0.312061, 0.027827, 0.064941, -0.155849, -0.093802, -0.111751, -0.089282, -0.139657, -0.093733, -0.430287, -0.095866, -0.181108, 0.097113, -0.103912, 0.135102, 0.123217, 0.072037, 0.081176, 0.109842, 0.102775, 0.101071, 0.100218, 0.099733, 0.087376, 0.075204, 0.248702, 0.080035, 0.080853, 0.127108]"
COCCNc1c(C)nc(N(C)C)c2ccccc12,"[-0.133402, -0.260586, 0.037925, -0.014752, -0.418694, 0.044608, 0.224415, -0.386302, -0.430209, 0.287965, -0.156894, -0.213624, -0.218737, -0.052732, -0.111349, -0.106798, -0.082577, -0.142197, 0.025079, 0.09812, 0.077567, 0.077873, 0.051853, 0.052505, 0.079145, 0.054295, 0.255938, 0.122988, 0.124074, 0.114942, 0.099211, 0.10154, 0.088444, 0.10507, 0.080219, 0.100579, 0.105206, 0.108397, 0.10646, 0.104436]"
O=C(Nc1ncc(Cc2ccc(Cl)cc2)s1)c1ccc(=O)[nH]c1,"[-0.505778, 0.543348, -0.422416, 0.323656, -0.424863, -0.027068, -0.00826, -0.186755, 0.104455, -0.129423, -0.15309, 0.149658, -0.147193, -0.158776, -0.129665, 0.004652, -0.168452, -0.011069, -0.263613, 0.549797, -0.582117, -0.316714, 0.094372, 0.324881, 0.113111, 0.106263, 0.102262, 0.119107, 0.126364, 0.12951, 0.114095, 0.131529, 0.146287, 0.338379, 0.113526]"
COc1c(F)c(F)c(F)c(Br)c1F,"[-0.130467, -0.155078, 0.046682, 0.108709, -0.097697, 0.072937, -0.096096, 0.155388, -0.10858, -0.128298, -0.028729, 0.157778, -0.117485, 0.10365, 0.106503, 0.110785]"
Cc1cccc(NCc2cnn3ccccc23)c1O,"[-0.365383, 0.033368, -0.193919, -0.116511, -0.222016, 0.127623, -0.38545, 0.020646, -0.111742, -0.035834, -0.358395, 0.185868, -0.01959, -0.164375, -0.081058, -0.153122, 0.089272, 0.147684, -0.480538, 0.131269, 0.112398, 0.113733, 0.10264, 0.099479, 0.11419, 0.254677, 0.071905, 0.064592, 0.131059, 0.128083, 0.128219, 0.115581, 0.127321, 0.388324]"
Cc1nn(C)c(N(C)C2CCCN(C)C2)c1C(=O)O,"[-0.399844, 0.249359, -0.391453, 0.155603, -0.239077, 0.215667, -0.216671, -0.219711, 0.092813, -0.174492, -0.146161, -0.031818, -0.181432, -0.230962, -0.086435, -0.36713, 0.678087, -0.53893, -0.547407, 0.133869, 0.129124, 0.147578, 0.120958, 0.119928, 0.127076, 0.107596, 0.098811, 0.101403, 0.046716, 0.075413, 0.077645, 0.079205, 0.075196, 0.066094, 0.058952, 0.101702, 0.097126, 0.07655, 0.066553, 0.073839, 0.398663]"
CC(C)(C)NC(=O)Oc1noc2cc(Cl)ccc12,"[-0.426455, 0.417436, -0.425025, -0.419544, -0.510137, 0.727657, -0.580972, -0.276787, 0.33787, -0.293643, -0.072065, 0.231324, -0.255165, 0.183014, -0.124166, -0.187161, -0.039069, -0.139151, 0.11771, 0.122737, 0.118048, 0.120302, 0.117231, 0.121415, 0.120331, 0.121027, 0.130578, 0.33233, 0.163308, 0.135879, 0.131143]"
C=CCn1c(S[C@@H]2CCOC2=O)nc2scc(C3CC3)c2c1=O,"[-0.327473, -0.056354, -0.02635, -0.140524, 0.298215, -0.059794, -0.107155, -0.186141, 0.071353, -0.273006, 0.591511, -0.520317, -0.426837, 0.182209, 0.068312, -0.260536, 0.101507, -0.035788, -0.220815, -0.234996, -0.214025, 0.492826, -0.516758, 0.135923, 0.138563, 0.106345, 0.093678, 0.118086, 0.13618, 0.104655, 0.10583, 0.080055, 0.07795, 0.154799, 0.098124, 0.112456, 0.111584, 0.111118, 0.115589]"
P(=O)(OCC)(OCC)[C@@]12C(=O)OC[C@@H]1C=C[C@H](C)C2,"[1.157665, -0.703073, -0.399367, 0.144307, -0.376706, -0.422155, 0.143666, -0.357514, -0.251384, 0.560636, -0.468642, -0.250204, 0.041444, 0.00092, -0.146104, -0.125962, 0.071317, -0.353313, -0.150611, 0.060717, 0.068447, 0.104654, 0.119662, 0.112131, 0.073176, 0.053702, 0.106844, 0.116869, 0.112953, 0.072807, 0.068889, 0.085107, 0.093023, 0.091304, 0.063605, 0.104193, 0.103557, 0.10604, 0.079568, 0.087831]"
CSC[C@@H]1N[C@@H](c2c[nH]c3c(N)ncnc23)[C@H](O)[C@@H]1O,"[-0.342592, -0.126148, -0.194858, 0.090223, -0.471025, 0.082054, -0.124478, -0.01873, -0.24166, -0.044298, 0.409304, -0.652226, -0.510461, 0.253832, -0.447983, 0.152143, 0.143357, -0.53639, 0.142251, -0.540645, 0.120667, 0.12218, 0.139469, 0.112252, 0.09834, 0.035681, 0.255385, 0.063099, 0.115208, 0.311824, 0.341245, 0.342618, 0.072447, 0.066223, 0.372461, 0.049106, 0.360126]"
s1c(N)c(C#N)c(C)c1C(=O)N(C1CCCCC1)CC,"[0.033229, 0.24083, -0.611498, -0.200087, 0.310509, -0.489904, 0.123479, -0.360132, -0.203117, 0.492435, -0.545432, -0.213353, 0.136371, -0.181378, -0.114593, -0.127659, -0.11304, -0.188338, 0.025694, -0.355199, 0.362995, 0.349808, 0.127676, 0.127143, 0.132792, 0.057259, 0.07426, 0.08228, 0.066489, 0.06706, 0.068534, 0.066441, 0.063977, 0.069149, 0.075483, 0.081873, 0.063771, 0.068828, 0.108575, 0.11779, 0.108998]"
CC1N=C(NCc2cccc(CN3CCOCC3)c2)OC1=O,"[-0.356647, 0.094242, -0.573426, 0.545952, -0.413001, -0.00712, 0.068441, -0.14632, -0.083478, -0.14852, 0.083196, -0.081104, -0.206132, -0.076811, 0.041295, -0.297058, 0.043329, -0.075724, -0.196577, -0.345601, 0.582315, -0.482424, 0.12673, 0.11951, 0.12028, 0.101501, 0.304674, 0.093499, 0.085255, 0.103313, 0.103495, 0.105836, 0.077527, 0.076404, 0.052361, 0.08095, 0.048356, 0.074304, 0.073417, 0.046917, 0.051614, 0.078865, 0.106366]"
CNC(C(=O)c1c(C)cc(C)cc1OC)C(C)C,"[-0.186213, -0.398081, -0.006697, 0.454739, -0.448165, -0.229426, 0.177326, -0.377322, -0.269927, 0.204078, -0.373394, -0.322557, 0.250322, -0.194943, -0.125417, 0.074368, -0.364321, -0.360183, 0.099361, 0.072892, 0.094664, 0.244362, 0.067131, 0.123221, 0.118909, 0.120147, 0.111774, 0.117991, 0.119998, 0.118811, 0.12041, 0.099385, 0.097808, 0.105012, 0.04987, 0.105565, 0.100871, 0.100439, 0.097129, 0.107765, 0.102298]"
Clc1sc(S(=O)(=O)NC2C3(CO)CCC2CCCC3)cc1,"[-0.04166, 0.064824, 0.135049, -0.210509, 1.177029, -0.558497, -0.569607, -0.565434, 0.110505, 0.051267, 0.073266, -0.543861, -0.177957, -0.15466, -0.014399, -0.153547, -0.123891, -0.110217, -0.17832, -0.06795, -0.177818, 0.312921, 0.060884, 0.061467, 0.033208, 0.357401, 0.078539, 0.077807, 0.070458, 0.071553, 0.054452, 0.068129, 0.068242, 0.067218, 0.069512, 0.068184, 0.073289, 0.074445, 0.066123, 0.148902, 0.153653]"
CNCC(c1ccc(O)c(C)c1O)c1ccc(O)c(C)c1O,"[-0.185886, -0.338471, -0.017179, -0.016986, -0.095699, -0.103468, -0.309057, 0.266484, -0.506053, -0.079943, -0.327627, 0.229174, -0.484126, -0.072155, -0.115972, -0.262273, 0.277757, -0.489426, -0.132653, -0.344123, 0.22706, -0.459028, 0.07664, 0.094724, 0.100003, 0.250772, 0.053747, 0.072561, 0.066138, 0.093744, 0.119309, 0.403279, 0.110956, 0.110587, 0.110509, 0.308115, 0.112474, 0.128512, 0.38056, 0.123494, 0.121775, 0.119049, 0.382704]"
Cc1cn2nc(Oc3ccc4ncccc4c3)sc2n1,"[-0.377178, 0.240282, -0.230291, 0.149517, -0.313613, 0.292814, -0.204034, 0.241871, -0.183098, -0.123842, 0.191125, -0.374623, 0.115302, -0.147552, -0.081318, 0.051679, -0.235496, 0.002623, 0.183251, -0.475846, 0.122353, 0.122023, 0.131738, 0.156682, 0.139542, 0.129815, 0.086047, 0.124044, 0.117379, 0.1488]"
Cc1cccnc1-c1cccc2c1OC(CNC(=O)C1(C)CC1)C2,"[-0.369632, 0.087638, -0.109125, -0.15233, 0.07912, -0.374361, 0.172103, -0.071062, -0.115832, -0.13444, -0.13311, 0.00095, 0.177945, -0.261407, 0.186084, -0.042915, -0.408338, 0.525827, -0.571157, 0.07275, -0.365855, -0.244151, -0.255967, -0.228096, 0.115732, 0.117777, 0.118467, 0.114659, 0.116198, 0.084257, 0.110182, 0.102276, 0.111499, 0.060043, 0.099964, 0.077678, 0.284074, 0.121692, 0.117679, 0.103993, 0.116378, 0.118096, 0.117077, 0.116361, 0.106071, 0.105211]"
S(C1=C(C#N)C(c2cc(OC)c(OC)cc2)CC(=O)N1)CC,"[-0.104681, 0.176738, -0.132296, 0.275135, -0.457714, 0.019043, 0.063936, -0.260532, 0.163617, -0.197698, -0.12996, 0.137942, -0.189547, -0.137934, -0.210117, -0.150575, -0.301412, 0.610058, -0.537744, -0.39383, -0.072962, -0.328277, 0.080741, 0.12863, 0.09618, 0.091318, 0.0932, 0.109652, 0.099697, 0.096478, 0.120455, 0.106418, 0.134318, 0.138277, 0.322144, 0.09587, 0.107162, 0.115311, 0.111324, 0.111635]"
NC(c1ccc2ccccc2n1)c1ccccc1F,"[-0.691638, 0.126943, 0.211336, -0.187624, -0.076398, 0.025645, -0.138502, -0.100617, -0.082145, -0.167637, 0.210106, -0.420884, -0.075709, -0.112094, -0.120918, -0.070635, -0.234173, 0.25512, -0.152324, 0.294618, 0.282742, 0.077466, 0.121469, 0.11579, 0.110994, 0.107548, 0.106664, 0.117524, 0.111588, 0.109241, 0.10691, 0.139594]"
CNC1(Cc2ccc(OC)c(OC)c2)CCCC1,"[-0.16771, -0.454837, 0.268997, -0.248214, 0.117884, -0.165573, -0.205148, 0.147085, -0.201895, -0.128791, 0.140353, -0.189886, -0.134492, -0.270896, -0.209905, -0.115271, -0.120036, -0.198709, 0.093816, 0.064319, 0.088788, 0.237031, 0.086474, 0.089831, 0.105956, 0.12283, 0.092545, 0.089722, 0.09248, 0.097568, 0.096424, 0.108346, 0.112746, 0.077732, 0.073233, 0.06466, 0.060388, 0.064492, 0.061653, 0.074766, 0.081244]"
COC(C)(C)CNS(=O)(=O)Cc1c(F)cccc1F,"[-0.123364, -0.30787, 0.354502, -0.42976, -0.429135, -0.052885, -0.528921, 1.197107, -0.577934, -0.59542, -0.316248, -0.129256, 0.28308, -0.138402, -0.255495, -0.01835, -0.254717, 0.280296, -0.144684, 0.101293, 0.079564, 0.078811, 0.123621, 0.121144, 0.12367, 0.118798, 0.123392, 0.117528, 0.09431, 0.074272, 0.311317, 0.15727, 0.155488, 0.146587, 0.117526, 0.142868]"
Cc1n[nH]c(=O)c(CNC(=O)C2CCCCN2C(C)C)c1C,"[-0.392958, 0.19954, -0.257762, -0.204627, 0.473819, -0.598823, -0.076609, 0.028416, -0.430597, 0.50622, -0.531308, -0.006062, -0.163681, -0.112077, -0.148193, -0.029125, -0.242335, 0.20635, -0.384518, -0.388443, 0.077141, -0.360852, 0.127944, 0.130571, 0.124003, 0.319132, 0.0856, 0.083129, 0.295968, 0.051151, 0.085525, 0.081547, 0.064364, 0.068431, 0.065493, 0.073032, 0.071384, 0.060494, 0.012357, 0.116183, 0.095559, 0.122407, 0.103177, 0.11803, 0.11068, 0.118122, 0.125851, 0.126351]"
CN1CCCC(CN)(c2ccc3c(c2)OCO3)C1,"[-0.224894, -0.181031, -0.0287, -0.134809, -0.171475, 0.067214, 0.025504, -0.671215, 0.05689, -0.157501, -0.203148, 0.148706, 0.157921, -0.247929, -0.257084, 0.226303, -0.259254, -0.077916, 0.068822, 0.093074, 0.093341, 0.051552, 0.043258, 0.072775, 0.078047, 0.070144, 0.068335, 0.063547, 0.032996, 0.276572, 0.281334, 0.103983, 0.13304, 0.128822, 0.073191, 0.068235, 0.073991, 0.057357]"
Cc1oncc1COc1ccccc1I,"[-0.405195, 0.26623, -0.085166, -0.237207, -0.0076, -0.133577, 0.070318, -0.241387, 0.236504, -0.232164, -0.065887, -0.120126, -0.105392, -0.051769, -0.085794, 0.144952, 0.141339, 0.151646, 0.146515, 0.080689, 0.075619, 0.12226, 0.109502, 0.108125, 0.117567]"
O=c1nc2n3c(Cl)cc(Cl)nc3ncc-2s1,"[-0.458173, 0.521214, -0.503865, 0.357645, -0.132539, 0.312143, 0.007785, -0.312268, 0.376725, -0.054507, -0.42904, 0.490669, -0.408261, 0.123741, -0.108645, -0.088384, 0.182204, 0.123554]"
Cc1nnc(SCC(=O)Nc2nccs2)n1-n1cccc1,"[-0.413965, 0.312581, -0.312942, -0.292535, 0.163355, 0.003138, -0.285273, 0.612567, -0.5165, -0.406824, 0.307482, -0.425085, 0.055706, -0.246665, 0.051701, -0.04901, 0.132621, -0.120912, -0.186679, -0.182958, -0.122481, 0.160818, 0.145226, 0.145225, 0.147543, 0.149634, 0.340952, 0.118333, 0.168829, 0.137933, 0.135674, 0.134292, 0.138218]"
N#CC1(C#N)C=C(C)NC(c2ccccc2)C1(C#N)C#N,"[-0.380513, 0.273406, 0.113556, 0.264888, -0.387629, -0.412404, 0.338168, -0.407493, -0.391271, 0.100111, 0.017508, -0.127921, -0.083009, -0.090387, -0.082933, -0.132994, 0.002257, 0.256591, -0.362305, 0.267174, -0.365415, 0.164415, 0.147877, 0.14747, 0.146204, 0.322698, 0.086725, 0.117128, 0.11418, 0.114929, 0.116887, 0.112102]"
O=C1O[C@H]2[C@]3(C(=CCC2)CC2(OCCO2)CC3)C1,"[-0.549698, 0.632735, -0.315782, 0.167786, 0.073519, 0.056272, -0.178695, -0.107702, -0.197973, -0.299452, 0.467867, -0.353022, 0.04538, 0.044742, -0.353676, -0.254096, -0.166934, -0.340094, 0.054269, 0.099991, 0.084908, 0.079253, 0.087482, 0.094532, 0.106139, 0.111852, 0.057438, 0.069356, 0.063807, 0.060449, 0.107745, 0.099017, 0.084323, 0.088061, 0.142316, 0.137883]"
O=C1CC(NS(=O)(=O)c2cccs2)c2ccsc21,"[-0.489943, 0.482311, -0.329958, 0.168951, -0.575718, 1.185874, -0.566977, -0.560466, -0.224148, -0.085121, -0.113397, -0.158366, 0.155753, 0.05109, -0.152137, -0.153445, 0.142187, -0.187155, 0.138359, 0.135544, 0.081128, 0.319042, 0.145823, 0.138158, 0.16278, 0.131892, 0.157939]"
Cn1ncc(-c2ccccc2)c1-c1noc(CN)n1,"[-0.247208, 0.212806, -0.314169, -0.067689, -0.050872, 0.085408, -0.134513, -0.093041, -0.103927, -0.095444, -0.140824, -0.028827, 0.29181, -0.246742, -0.099582, 0.400788, -0.026481, -0.66185, -0.470386, 0.118531, 0.120326, 0.133448, 0.132194, 0.106255, 0.104456, 0.102277, 0.10344, 0.105704, 0.07998, 0.106395, 0.28291, 0.294828]"
O=c1n(-c2ccccc2)n(C)c2c(=O)[nH]c3c(cccc3)c12,"[-0.496975, 0.456155, -0.127953, 0.170016, -0.187514, -0.079255, -0.114029, -0.082107, -0.173344, 0.024071, -0.252992, -0.010943, 0.508049, -0.552059, -0.369251, 0.201069, 0.011682, -0.113679, -0.116859, -0.074301, -0.202612, -0.133057, 0.118988, 0.108976, 0.104946, 0.109556, 0.129179, 0.114972, 0.112221, 0.133789, 0.324993, 0.115867, 0.108758, 0.109645, 0.123998]"
O=S(=O)(C1CC1)N1CCOCC1c1noc(-c2ccccc2)n1,"[-0.578863, 1.137308, -0.578192, -0.196411, -0.190841, -0.190578, -0.332119, -0.045702, 0.047711, -0.28906, 0.024597, 0.033579, 0.293796, -0.264571, -0.097618, 0.373035, -0.011026, -0.092651, -0.094919, -0.075746, -0.090268, -0.101969, -0.47991, 0.142011, 0.128386, 0.130495, 0.130952, 0.133931, 0.091808, 0.076053, 0.080254, 0.052855, 0.085922, 0.068963, 0.113425, 0.115624, 0.113874, 0.109598, 0.11052, 0.115745]"
O=c1oc2c(cc3c(c2)OC(C)(C)CC3OC(=O)C)cc1,"[-0.540621, 0.603193, -0.254115, 0.277543, -0.060951, -0.113143, -0.113651, 0.274865, -0.337354, -0.268842, 0.396032, -0.431941, -0.419724, -0.308288, 0.198006, -0.320476, 0.689421, -0.551676, -0.500546, -0.011851, -0.298239, 0.119812, 0.163157, 0.134425, 0.130615, 0.124194, 0.125351, 0.126775, 0.124064, 0.115607, 0.120592, 0.057469, 0.152648, 0.162907, 0.160353, 0.12397, 0.150419]"
CC(C)(C)C1=C(C(=O)O)N2C(=O)/C(=C/c3ccccc3)C2O1,"[-0.381139, 0.212255, -0.375695, -0.386209, 0.193009, -0.135285, 0.644407, -0.559448, -0.54011, -0.278208, 0.496268, -0.445468, -0.157294, -0.046681, 0.088017, -0.129832, -0.0935, -0.087908, -0.09071, -0.139137, 0.236975, -0.241371, 0.11171, 0.116093, 0.117018, 0.111376, 0.117058, 0.121357, 0.113289, 0.124452, 0.11151, 0.422581, 0.127566, 0.101941, 0.109848, 0.107295, 0.107156, 0.115093, 0.081723]"
CN1CCC(OC(=O)C(C)(c2ccccc2)C2(O)CCCCC2)CC1,"[-0.22945, -0.191575, -0.026743, -0.218436, 0.228313, -0.307478, 0.580744, -0.537331, -0.079456, -0.366491, 0.090358, -0.140336, -0.093827, -0.109245, -0.100577, -0.142799, 0.314804, -0.554226, -0.226536, -0.112539, -0.125407, -0.112403, -0.2123, -0.225643, -0.015387, 0.072945, 0.097727, 0.098098, 0.068402, 0.063232, 0.100647, 0.082361, 0.044607, 0.117705, 0.107305, 0.123147, 0.097306, 0.100909, 0.099218, 0.102877, 0.097484, 0.378955, 0.088752, 0.086659, 0.069379, 0.06755, 0.064034, 0.066448, 0.066043, 0.070668, 0.091335, 0.079311, 0.098604, 0.088968, 0.051383, 0.071909]"
Cn1cc(S(=O)(=O)Nc2c3c(nn2-c2ccccc2)CCC3)cn1,"[-0.255498, 0.236314, -0.058195, -0.251585, 1.196351, -0.561543, -0.54765, -0.569955, 0.201828, -0.141555, 0.165636, -0.361295, 0.028442, 0.158365, -0.168701, -0.078019, -0.11226, -0.078634, -0.171518, -0.174999, -0.107642, -0.125412, 0.009642, -0.306161, 0.126116, 0.143013, 0.128931, 0.139012, 0.341748, 0.123787, 0.110491, 0.107873, 0.110508, 0.098885, 0.09443, 0.092223, 0.074775, 0.072206, 0.086207, 0.085705, 0.138133]"
COCCNC(=O)C1N=c2ccccc2=C1Sc1ccc(C)cc1,"[-0.138124, -0.260579, 0.030559, 0.002602, -0.40471, 0.533409, -0.557194, -0.017797, -0.459964, 0.255248, -0.180093, -0.055552, -0.115987, -0.098448, -0.042188, 0.008269, -0.030767, 0.048505, -0.11612, -0.151163, 0.17328, -0.379563, -0.151459, -0.112603, 0.100876, 0.080646, 0.079658, 0.061266, 0.055888, 0.094532, 0.078373, 0.294919, 0.116335, 0.125016, 0.108554, 0.104809, 0.089375, 0.115015, 0.118809, 0.123462, 0.120027, 0.122078, 0.114529, 0.116274]"
O=c1[nH]c(N2CCCCC2)nc2nccc(C3CC3)c12,"[-0.53962, 0.567428, -0.460909, 0.493952, -0.213759, -0.0092, -0.145661, -0.121448, -0.147004, -0.017821, -0.548256, 0.397315, -0.416436, 0.143089, -0.237772, 0.164366, -0.049543, -0.242003, -0.209662, -0.246379, 0.328196, 0.064079, 0.075796, 0.087702, 0.073145, 0.068524, 0.070368, 0.085648, 0.080941, 0.066253, 0.080917, 0.084351, 0.122801, 0.102441, 0.114139, 0.110086, 0.111058, 0.112876]"
CC(C)(C)OC(=O)N1CCC2(CCc3c[nH]nc32)CC1,"[-0.438803, 0.455438, -0.435508, -0.421845, -0.357822, 0.664974, -0.599924, -0.231688, -0.010067, -0.198786, 0.110232, -0.172576, -0.127204, -0.059849, -0.100655, -0.112962, -0.333756, 0.090945, -0.19808, -0.017925, 0.122528, 0.124755, 0.128486, 0.120569, 0.122783, 0.126544, 0.119731, 0.120436, 0.11967, 0.058377, 0.086719, 0.090465, 0.089192, 0.08037, 0.07766, 0.081259, 0.078589, 0.125621, 0.30109, 0.091607, 0.088234, 0.084043, 0.057134]"
Nc1ncccc1-c1nc(-c2ccccc2F)no1,"[-0.647879, 0.44476, -0.441716, 0.144875, -0.210692, -0.017374, -0.187936, 0.390828, -0.481243, 0.321921, -0.101509, -0.082153, -0.119796, -0.05126, -0.230696, 0.283419, -0.143285, -0.279237, -0.090675, 0.348881, 0.327013, 0.086243, 0.124857, 0.1204, 0.116672, 0.11452, 0.114538, 0.146522]"
CC(C)(C)OC(=O)NC1CCCNC1c1ncco1,"[-0.435294, 0.45598, -0.44028, -0.418743, -0.361996, 0.735369, -0.623081, -0.520846, 0.143125, -0.174421, -0.145558, 0.027962, -0.433054, 0.000913, 0.350983, -0.416951, -0.065347, -0.012899, -0.183756, 0.124223, 0.127727, 0.123692, 0.120603, 0.129341, 0.127552, 0.121234, 0.12026, 0.123803, 0.314888, 0.05561, 0.085364, 0.086816, 0.085767, 0.078747, 0.054422, 0.041617, 0.249891, 0.082401, 0.132645, 0.131293]"
C/C=C1\CN2CC[C@]34C(=C(CC=O)[C@H]1C[C@H]23)Nc1ccccc14,"[-0.3171, -0.119826, 0.023121, -0.068739, -0.271533, -0.024623, -0.188049, 0.037605, 0.104331, -0.087115, -0.261673, 0.410325, -0.474736, -0.024057, -0.209056, 0.102212, -0.390812, 0.185811, -0.214551, -0.103002, -0.150456, -0.133346, -0.042552, 0.106424, 0.108572, 0.108467, 0.09091, 0.079666, 0.067449, 0.058588, 0.081076, 0.09049, 0.079895, 0.121627, 0.131828, 0.042106, 0.074268, 0.08673, 0.092404, 0.04614, 0.301441, 0.125809, 0.107759, 0.104377, 0.111796]"
O=C1OC(c2ccccn2)C(C(=O)O)c2ccccc21,"[-0.521016, 0.579105, -0.309141, 0.142793, 0.178128, -0.172772, -0.028238, -0.154152, 0.096333, -0.348614, -0.232549, 0.680926, -0.546077, -0.54453, 0.100737, -0.136763, -0.054471, -0.10123, -0.065535, -0.125297, 0.085936, 0.13165, 0.115812, 0.120777, 0.089017, 0.130255, 0.425466, 0.122413, 0.10936, 0.113318, 0.118359]"
COc1cccc(N2C(=O)c3ccccc3NC23CCOCC3)c1,"[-0.134157, -0.213788, 0.273214, -0.25313, -0.049201, -0.213232, 0.222635, -0.288494, 0.506457, -0.548067, -0.166271, -0.067903, -0.151392, -0.05494, -0.222258, 0.248333, -0.464289, 0.367826, -0.270836, 0.077242, -0.297845, 0.075881, -0.286011, -0.272688, 0.095676, 0.110177, 0.097807, 0.120238, 0.104155, 0.118683, 0.113851, 0.107224, 0.102651, 0.124261, 0.280787, 0.102709, 0.109992, 0.042139, 0.079738, 0.043942, 0.072007, 0.109072, 0.101667, 0.146136]"
ClCC1OC(n2c(=O)[nH]c(=O)c(CCCl)c2)CC1O,"[-0.180624, -0.096917, 0.114355, -0.325245, 0.298502, -0.20371, 0.646205, -0.588887, -0.475701, 0.548293, -0.536522, -0.140641, -0.148853, -0.027372, -0.210617, 0.045282, -0.275647, 0.201063, -0.557579, 0.123063, 0.11852, 0.055073, 0.070307, 0.344481, 0.100752, 0.098661, 0.108185, 0.099008, 0.113592, 0.122549, 0.131812, 0.04822, 0.380389]"
Clc1cc(S(=O)(=O)c2nc3c(c(C)n2)CCC3)ccc1,"[-0.128242, 0.16103, -0.143615, -0.068246, 1.00565, -0.553227, -0.549301, 0.215764, -0.40056, 0.282457, -0.071551, 0.322504, -0.407736, -0.400569, -0.147452, -0.110373, -0.204013, -0.091955, -0.064236, -0.131369, 0.138577, 0.137546, 0.138841, 0.1366, 0.091644, 0.090502, 0.077617, 0.077874, 0.108556, 0.109426, 0.126238, 0.120434, 0.131184]"
NCC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC1,"[-0.679598, 0.01274, 0.074422, 0.084192, -0.115142, -0.11487, 0.763113, -0.241832, -0.253712, -0.254002, -0.095976, -0.106644, 0.762216, -0.243248, -0.253363, -0.253435, -0.127256, -0.189784, -0.135057, -0.189118, 0.279372, 0.285752, 0.066945, 0.068308, 0.1179, 0.128512, 0.111864, 0.085749, 0.086248, 0.078507, 0.07616, 0.086131, 0.084903]"
Cc1cc(-n2cccn2)ccc1-c1c(C#N)c(N)nc2c1COC2C,"[-0.375708, 0.145518, -0.242303, 0.153973, 0.14184, -0.076958, -0.233662, 0.00205, -0.311401, -0.167174, -0.105334, -0.01908, 0.087763, -0.18759, 0.29288, -0.455206, 0.443413, -0.64524, -0.450504, 0.205067, -0.118871, 0.04441, -0.318948, 0.190537, -0.399137, 0.127544, 0.11725, 0.125741, 0.126709, 0.132495, 0.143861, 0.121328, 0.121993, 0.12028, 0.352374, 0.342877, 0.066573, 0.074118, 0.05944, 0.120984, 0.121541, 0.124554]"
[PH](=O)(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1,"[0.822151, -0.713556, -0.191046, -0.052693, -0.209052, 0.193767, -0.084065, -0.222719, -0.227425, -0.210644, -0.065819, -0.186856, -0.071388, -0.210167, 0.196177, -0.084094, -0.226396, -0.226357, -0.207974, -0.054955, -0.06431, 0.110957, 0.109227, 0.102103, 0.111163, 0.090386, 0.09289, 0.103136, 0.112589, 0.110647, 0.101093, 0.100372, 0.110778, 0.092383, 0.113142, 0.10285, 0.102858, 0.112347, 0.091317, 0.112986, 0.114196]"
Clc1ncc(CN2c3n(c(C)c(OCC)c3[N+]([O-])=O)CC2)cc1,"[-0.141466, 0.299016, -0.365456, 0.054004, 0.03227, -0.08125, -0.163522, 0.206357, -0.073478, 0.06875, -0.361453, 0.063255, -0.250778, 0.115145, -0.361361, -0.200491, 0.612856, -0.422999, -0.447893, -0.019187, -0.036335, -0.055602, -0.194476, 0.096887, 0.075322, 0.107479, 0.121193, 0.14045, 0.120744, 0.053949, 0.046969, 0.111179, 0.119277, 0.110462, 0.091392, 0.090583, 0.087377, 0.083763, 0.122311, 0.144757]"
COC1CCC2(CC1)NC(=O)C(O)(c1cc(C)ccc1C)C2=O,"[-0.132416, -0.283433, 0.197827, -0.187145, -0.18199, 0.165978, -0.184277, -0.191333, -0.449677, 0.486847, -0.55349, 0.098267, -0.499832, -0.048918, -0.193979, 0.157199, -0.371426, -0.157055, -0.155429, 0.130889, -0.375107, 0.365251, -0.372339, 0.101985, 0.077738, 0.074227, 0.024537, 0.089525, 0.092447, 0.094917, 0.090594, 0.098421, 0.096139, 0.076877, 0.093547, 0.322045, 0.38583, 0.105637, 0.118897, 0.115839, 0.117215, 0.108603, 0.109319, 0.11362, 0.116647, 0.110979]"
O=C(O)c1ccc(CS(=O)(=O)c2cc(Cl)ccc2Cl)o1,"[-0.520762, 0.60868, -0.519603, 0.034951, -0.152133, -0.234801, 0.269399, -0.384828, 1.100303, -0.557519, -0.562975, -0.14934, -0.12855, 0.152737, -0.110224, -0.103451, -0.123974, 0.143187, -0.084606, -0.173787, 0.409663, 0.159683, 0.165869, 0.164974, 0.168863, 0.147594, 0.139231, 0.141416]"
Cc1cc(C(C)NC(=O)C(C)(C)N)c(C)n1C1CC1,"[-0.382747, 0.174551, -0.346811, -0.113226, 0.205356, -0.394712, -0.425813, 0.477173, -0.609906, 0.282228, -0.396214, -0.391546, -0.720772, 0.117086, -0.379296, -0.095702, 0.100687, -0.249223, -0.245389, 0.131561, 0.110548, 0.117523, 0.131331, 0.052488, 0.115347, 0.116599, 0.108519, 0.286551, 0.120925, 0.122306, 0.115699, 0.12205, 0.112997, 0.121992, 0.293768, 0.289113, 0.123353, 0.125367, 0.114132, 0.071164, 0.126424, 0.119614, 0.118997, 0.125908]"
O=C(OC)c1c2c(n(C)c1C1CC1)C(=O)C=C(OC)C2=O,"[-0.52263, 0.615351, -0.253576, -0.127575, -0.180663, -0.146864, -0.030805, 0.075698, -0.22976, 0.110753, -0.068339, -0.227882, -0.216631, 0.43548, -0.472395, -0.378665, 0.191127, -0.15455, -0.132978, 0.380386, -0.413118, 0.106658, 0.111676, 0.101734, 0.123174, 0.126589, 0.123932, 0.099854, 0.114458, 0.11935, 0.117638, 0.122958, 0.145402, 0.107904, 0.108379, 0.117932]"
COc1cccc(C)c1-c1nc(-c2ccc(C)nn2)no1,"[-0.132261, -0.195946, 0.260645, -0.258178, -0.03553, -0.208301, 0.188224, -0.380524, -0.202666, 0.404292, -0.453724, 0.269901, 0.132393, -0.102477, -0.134747, 0.284691, -0.406589, -0.227227, -0.184315, -0.264899, -0.078062, 0.099491, 0.101237, 0.114615, 0.125886, 0.110643, 0.114268, 0.121451, 0.125212, 0.129502, 0.139722, 0.136202, 0.137174, 0.132689, 0.137212]"
OCCN=c1cc(C(F)(F)C(F)F)oc2ccccc12,"[-0.561674, 0.103166, -0.018672, -0.385421, 0.267561, -0.275469, 0.113893, 0.364022, -0.195598, -0.188681, 0.311494, -0.183654, -0.188269, -0.171846, 0.245541, -0.205624, -0.056448, -0.116556, -0.090663, -0.085421, 0.373677, 0.042322, 0.04428, 0.081456, 0.066732, 0.152408, 0.074965, 0.145251, 0.113867, 0.113559, 0.1098]"
O(c1c(O)c(OC)cc(C(C#N)=C(C#N)C#N)c1)C,"[-0.205705, 0.151469, 0.140641, -0.428642, 0.176529, -0.175453, -0.135945, -0.272565, 0.067389, 0.076935, 0.265991, -0.357256, -0.018335, 0.282354, -0.382504, 0.271436, -0.37577, -0.25915, -0.122978, 0.398409, 0.104861, 0.115468, 0.103604, 0.1277, 0.129797, 0.103874, 0.114215, 0.103631]"
[O-][N+](=O)c1oc(/C=C/C(=O)c2c(OC(=O)C)cccc2)cc1,"[-0.400258, 0.546805, -0.383116, 0.162721, -0.172718, 0.266666, -0.151419, -0.146222, 0.455618, -0.457409, -0.142879, 0.259388, -0.295031, 0.702894, -0.516395, -0.498315, -0.206106, -0.039862, -0.115099, -0.073577, -0.214927, -0.160659, 0.150518, 0.130842, 0.167173, 0.136829, 0.171145, 0.141381, 0.110732, 0.11443, 0.117828, 0.167039, 0.171982]"
CS(=O)(=O)c1snnc1C1CCCN(CC2CCC=CO2)C1,"[-0.530982, 1.176847, -0.591937, -0.571384, -0.283783, 0.2313, -0.161142, -0.101748, 0.171356, -0.047912, -0.141599, -0.139403, -0.026457, -0.20622, -0.104808, 0.187967, -0.1986, -0.089191, -0.269512, 0.052468, -0.2427, -0.054459, 0.18836, 0.18562, 0.200759, 0.070287, 0.087582, 0.081387, 0.082193, 0.071665, 0.076827, 0.046942, 0.060429, 0.067995, 0.04603, 0.093398, 0.092452, 0.071185, 0.078592, 0.109929, 0.086113, 0.06868, 0.075475]"
O=C(O)CC1CCCc2c1cnn2-c1nccn1-c1ccccc1,"[-0.530049, 0.698329, -0.573708, -0.342772, 0.047661, -0.161692, -0.108004, -0.178598, 0.101873, -0.096444, -0.050541, -0.313914, 0.027555, 0.318282, -0.430266, -0.031042, -0.10267, -0.082981, 0.168319, -0.169866, -0.079287, -0.098788, -0.069565, -0.153317, 0.423607, 0.121984, 0.134448, 0.066122, 0.083344, 0.077763, 0.078347, 0.075532, 0.090371, 0.098245, 0.127384, 0.123199, 0.137652, 0.124966, 0.111009, 0.106203, 0.109158, 0.122149]"
Nc1cc(Br)cc(Br)c1C(=O)O,"[-0.645575, 0.342414, -0.282181, 0.166489, -0.111445, -0.248193, 0.143988, -0.086568, -0.282436, 0.66665, -0.509775, -0.545854, 0.345395, 0.339103, 0.144725, 0.142576, 0.420687]"
CC(=O)c1sc(Br)c(C(=O)O)c1N,"[-0.45849, 0.509915, -0.519046, -0.290168, 0.101952, 0.036315, 0.002251, -0.236445, 0.674169, -0.555584, -0.533716, 0.331981, -0.585042, 0.142927, 0.143739, 0.141621, 0.424818, 0.338419, 0.330384]"
O=C(C1CC1)N1CC2CN(Cc3ccccc3)CC2C12CCOCC2,"[-0.587043, 0.501817, -0.13572, -0.21255, -0.208604, -0.212644, -0.035458, -0.022582, -0.048494, -0.206212, -0.071262, 0.082179, -0.15958, -0.096016, -0.111621, -0.096049, -0.136314, -0.065687, -0.094363, 0.21623, -0.258812, 0.076315, -0.302274, 0.071158, -0.259275, 0.100012, 0.114279, 0.119153, 0.119365, 0.114485, 0.069566, 0.073166, 0.064894, 0.072183, 0.060439, 0.078557, 0.055243, 0.102348, 0.101878, 0.101988, 0.100974, 0.102304, 0.069297, 0.07659, 0.064749, 0.091113, 0.096247, 0.071987, 0.043874, 0.043067, 0.06953, 0.091606, 0.103968]"
Cn1c(N)c(S(=O)(=O)Nc2ccc(F)cc2)c(=O)n(C)c1=O,"[-0.214568, -0.161588, 0.465081, -0.636379, -0.524254, 1.229545, -0.603537, -0.540581, -0.544658, 0.244404, -0.154818, -0.211194, 0.271654, -0.176637, -0.222917, -0.183761, 0.524646, -0.503521, -0.199549, -0.19665, 0.581996, -0.552658, 0.117205, 0.144139, 0.118727, 0.350322, 0.359347, 0.335628, 0.125962, 0.137285, 0.139105, 0.120556, 0.116322, 0.11964, 0.125705]"
N#Cc1ccc2nc(Cc3ccc(F)cc3)cn2c1,"[-0.442992, 0.277247, -0.012251, -0.106279, -0.175041, 0.288764, -0.49851, 0.225631, -0.216957, 0.087466, -0.128113, -0.228244, 0.292878, -0.171671, -0.225639, -0.112355, -0.216592, 0.061743, -0.00785, 0.135042, 0.151028, 0.115016, 0.106025, 0.112359, 0.139837, 0.140746, 0.114736, 0.151409, 0.142569]"
COc1ncccc1C(=O)N1CC(OC)C2OCCCC12,"[-0.125877, -0.213267, 0.384978, -0.42345, 0.113521, -0.186429, -0.033394, -0.18442, 0.505488, -0.548837, -0.200464, -0.087607, 0.127541, -0.276005, -0.13133, 0.080328, -0.317286, 0.060635, -0.16929, -0.177175, 0.078861, 0.099122, 0.100123, 0.10985, 0.088164, 0.121962, 0.12054, 0.090554, 0.079401, 0.059454, 0.100186, 0.087345, 0.08136, 0.057812, 0.07173, 0.0452, 0.079866, 0.090696, 0.083786, 0.093073, 0.063256]"
O=C(O)c1cn2c3c(c(Cl)ccc3c1=O)CCC2,"[-0.58141, 0.658208, -0.540491, -0.299963, 0.085106, 0.000165, 0.118914, -0.024484, 0.121138, -0.104707, -0.160271, -0.06284, -0.105454, 0.401714, -0.517421, -0.15705, -0.146221, -0.037032, 0.387355, 0.122248, 0.134104, 0.126565, 0.095407, 0.097213, 0.093524, 0.103183, 0.101779, 0.09072]"
COC(=O)NC1(C(Cl)(Cl)Cl)Oc2ccccc2O1,"[-0.119637, -0.286998, 0.743832, -0.568888, -0.570833, 0.507428, 0.170235, -0.092512, -0.090083, -0.054992, -0.282439, 0.157848, -0.185536, -0.10986, -0.105617, -0.179157, 0.164597, -0.278182, 0.10407, 0.11175, 0.105941, 0.351265, 0.145089, 0.110631, 0.110022, 0.142026]"
Cc1cc(CC(N)C(=O)O)c(Br)s1,"[-0.358342, 0.110219, -0.244328, 0.058213, -0.215588, 0.081589, -0.696496, 0.648791, -0.550651, -0.549014, -0.06584, -0.054206, 0.020161, 0.126577, 0.125481, 0.135168, 0.133206, 0.095463, 0.103539, 0.075489, 0.289827, 0.301769, 0.428973]"
O=C1c2[nH]c(=O)[nH]c(=O)c2CN1Cc1ccccc1,"[-0.510832, 0.430552, 0.125654, -0.374054, 0.695882, -0.593507, -0.486058, 0.564289, -0.536205, -0.184386, -0.043522, -0.152714, -0.064717, 0.072568, -0.154997, -0.092826, -0.099649, -0.09124, -0.141313, 0.346435, 0.3491, 0.109655, 0.103264, 0.100124, 0.095806, 0.107606, 0.106113, 0.103044, 0.106988, 0.108939]"
CCC(O)CNC(C)c1oc2ccc(OC)cc2c1C,"[-0.31835, -0.155661, 0.233537, -0.582821, -0.045534, -0.456896, 0.149005, -0.389075, 0.113855, -0.201189, 0.169291, -0.172745, -0.217075, 0.244417, -0.223671, -0.128685, -0.277653, -0.028378, -0.021851, -0.326156, 0.100387, 0.099231, 0.10033, 0.070883, 0.078686, 0.023155, 0.369411, 0.058779, 0.067909, 0.243624, 0.05606, 0.113809, 0.11382, 0.114577, 0.132963, 0.128794, 0.093789, 0.093546, 0.107741, 0.120315, 0.118044, 0.114309, 0.115474]"
CN1C(=O)CC(COC(=O)c2ccsc2)C1c1cccc(Cl)c1,"[-0.20587, -0.154432, 0.517528, -0.583389, -0.299902, -0.035994, 0.031989, -0.283523, 0.58221, -0.524779, -0.081438, -0.119743, -0.187889, 0.141763, -0.185661, 0.049888, 0.072879, -0.148213, -0.061197, -0.170246, 0.168877, -0.143684, -0.213153, 0.122556, 0.107188, 0.098976, 0.12863, 0.126683, 0.07808, 0.075162, 0.087462, 0.137795, 0.158349, 0.165414, 0.063415, 0.114536, 0.111478, 0.12943, 0.128824]"
CCN(CC)Cn1c(=O)oc2ccc(Cl)cc12,"[-0.366559, 0.016359, -0.239365, 0.02472, -0.355034, 0.087734, -0.211489, 0.659586, -0.564978, -0.276292, 0.172496, -0.158698, -0.176155, 0.154669, -0.143505, -0.236424, 0.104533, 0.111603, 0.103958, 0.118279, 0.071749, 0.056541, 0.044483, 0.06532, 0.114928, 0.109523, 0.106479, 0.091967, 0.078939, 0.152193, 0.137663, 0.14478]"
[S+](O)(c1c(C)cccc1)Cc1oc(C(=O)NC2CC2)cc1,"[0.667756, -0.510259, -0.15717, 0.185885, -0.402116, -0.114611, -0.03086, -0.090167, -0.08817, -0.302202, 0.204726, -0.166253, 0.107479, 0.499836, -0.532808, -0.400772, 0.127918, -0.249241, -0.25841, -0.185764, -0.206991, 0.451801, 0.116825, 0.141364, 0.144397, 0.130765, 0.119272, 0.124383, 0.116418, 0.184262, 0.173903, 0.312088, 0.0664, 0.125559, 0.128069, 0.121637, 0.122634, 0.160295, 0.162121]"
ClC1(Cc2ccccc2)C(=O)Nc2c(cccc2)C1=O,"[-0.105224, 0.015837, -0.219384, 0.103481, -0.149286, -0.095505, -0.111088, -0.096051, -0.152918, 0.519457, -0.499295, -0.420873, 0.23149, -0.155277, -0.057462, -0.128759, -0.042818, -0.201762, 0.394839, -0.400693, 0.112003, 0.119287, 0.110079, 0.101329, 0.101632, 0.100505, 0.107906, 0.342057, 0.118908, 0.113972, 0.11268, 0.130934]"
CCOC1CCCN(CC(CC)(CC)C(=O)O)C1,"[-0.363455, 0.112874, -0.317827, 0.165548, -0.184126, -0.151232, -0.033939, -0.185915, -0.082827, -0.023664, -0.110122, -0.32964, -0.100555, -0.337564, 0.648953, -0.544758, -0.550666, -0.112955, 0.111953, 0.108187, 0.111386, 0.040838, 0.042335, 0.033047, 0.083234, 0.079607, 0.077746, 0.07366, 0.067662, 0.061343, 0.067652, 0.067624, 0.071744, 0.069628, 0.099845, 0.099023, 0.104469, 0.074102, 0.084236, 0.099644, 0.107673, 0.106528, 0.413497, 0.067665, 0.07754]"
O=C(O)c1c(I)cccc1C(F)(F)F,"[-0.52928, 0.642172, -0.522447, -0.066086, 0.045059, -0.047504, -0.095662, -0.055232, -0.080257, -0.125299, 0.75828, -0.241833, -0.247043, -0.241747, 0.431454, 0.126672, 0.120736, 0.12802]"
CC1CCCCN1C(=O)c1cc(N)cc(C(=O)C2CCCCN2C)c1,"[-0.395118, 0.173263, -0.183602, -0.119586, -0.147394, -0.023864, -0.2062, 0.481232, -0.560459, 0.004932, -0.241946, 0.317806, -0.667155, -0.245096, -0.001431, 0.41787, -0.445384, 0.003896, -0.17884, -0.108248, -0.154665, -0.021005, -0.167348, -0.23042, -0.188497, 0.116182, 0.109528, 0.113669, 0.057744, 0.087445, 0.075802, 0.073071, 0.072347, 0.068207, 0.076188, 0.068464, 0.074247, 0.128183, 0.32377, 0.324449, 0.108708, 0.063185, 0.079127, 0.077604, 0.062464, 0.070298, 0.077657, 0.068241, 0.044439, 0.069464, 0.100943, 0.082801, 0.097986, 0.115044]"
S=C1N(CC)c2ncn(C)c(=N)c2[C@@H]2N1CCC2,"[-0.572682, 0.333557, -0.14352, 0.039751, -0.348714, 0.306379, -0.444879, 0.20208, -0.053285, -0.230546, 0.392014, -0.74094, -0.238857, 0.15153, -0.130903, -0.006896, -0.141593, -0.176037, 0.07558, 0.072404, 0.106646, 0.107451, 0.116638, 0.105727, 0.12899, 0.120068, 0.118352, 0.308682, 0.05345, 0.076767, 0.070602, 0.088044, 0.079826, 0.086944, 0.087371]"
CC1CN(C(=O)C(CC#N)c2ccccc2)CC1N1CCOCC1,"[-0.356288, 0.012453, -0.056325, -0.15518, 0.471332, -0.556006, -0.124025, -0.177839, 0.337705, -0.481614, 0.071694, -0.139364, -0.081034, -0.101418, -0.084933, -0.144579, -0.074002, 0.067405, -0.228485, -0.069894, 0.048341, -0.310428, 0.045606, -0.077132, 0.109306, 0.105665, 0.109598, 0.061084, 0.075163, 0.066024, 0.100312, 0.140247, 0.136155, 0.110573, 0.103504, 0.104994, 0.103668, 0.109828, 0.0803, 0.082021, 0.029793, 0.061346, 0.075988, 0.075266, 0.052055, 0.045777, 0.067664, 0.087945, 0.069735]"
COC(=O)c1cnc(Cl)c(S(=O)(=O)N2CCOCC2)c1,"[-0.125195, -0.253434, 0.574703, -0.514329, -0.107021, 0.139282, -0.342432, 0.308219, -0.06576, -0.19756, 1.121144, -0.547106, -0.55068, -0.313504, -0.054522, 0.041096, -0.293265, 0.040743, -0.064697, -0.008389, 0.106839, 0.10767, 0.114804, 0.108865, 0.079324, 0.095365, 0.083898, 0.057722, 0.051868, 0.086852, 0.081062, 0.093287, 0.145151]"
COc1c(-c2nnn[nH]2)oc2c3ccccc3n(C)c12,"[-0.129242, -0.153805, 0.139486, -0.042709, 0.258629, -0.318409, -0.092741, -0.122966, -0.197478, -0.159285, 0.105013, -0.077636, -0.108151, -0.132309, -0.091836, -0.192172, 0.125519, 0.003807, -0.210277, -0.068349, 0.104815, 0.107319, 0.108407, 0.351296, 0.113679, 0.10553, 0.105645, 0.118391, 0.130586, 0.108752, 0.110493]"
CN1CCC(N(C)c2c(Cl)cnnc2O)CC1,"[-0.223934, -0.194007, -0.026893, -0.217889, 0.120477, -0.116319, -0.227494, 0.013465, 0.051355, -0.074744, -0.036754, -0.172673, -0.333682, 0.367834, -0.460973, -0.211593, -0.026254, 0.097477, 0.098809, 0.071568, 0.072167, 0.062148, 0.088419, 0.083775, 0.057858, 0.107452, 0.113816, 0.085439, 0.116467, 0.41231, 0.079605, 0.090129, 0.062193, 0.070444]"
COc1ccc(N(C)C(=O)c2onc3c2CCCC3)cc1,"[-0.130773, -0.216344, 0.25483, -0.234053, -0.147824, 0.140099, -0.120699, -0.227964, 0.454448, -0.531433, 0.037391, -0.062073, -0.278865, 0.172716, -0.059047, -0.130704, -0.12298, -0.118981, -0.171129, -0.139067, -0.207111, 0.109481, 0.094606, 0.095922, 0.119755, 0.124912, 0.118831, 0.11403, 0.10735, 0.092165, 0.087302, 0.076283, 0.077484, 0.079083, 0.07506, 0.102648, 0.10156, 0.129217, 0.133873]"
Cc1cccc(N)c1S(=O)(=O)N1CCOCC1C,"[-0.394192, 0.205103, -0.227149, -0.032087, -0.247986, 0.344723, -0.655431, -0.322818, 1.137126, -0.585991, -0.567591, -0.34431, -0.053848, 0.050216, -0.292548, 0.005245, 0.156074, -0.391428, 0.118142, 0.122534, 0.131472, 0.113298, 0.1083, 0.126064, 0.332114, 0.334819, 0.071057, 0.08645, 0.075851, 0.051527, 0.081373, 0.052778, 0.064526, 0.119451, 0.114662, 0.112475]"
NC(=O)c1c(OC2CC2)ccnc1Br,"[-0.691512, 0.63132, -0.567945, -0.241732, 0.3056, -0.226283, 0.159995, -0.267636, -0.261399, -0.288108, 0.151096, -0.382127, 0.260285, -0.103445, 0.336241, 0.351841, 0.073912, 0.128461, 0.133391, 0.122789, 0.136087, 0.140913, 0.098255]"
Cc1cccc(N2CCN(CC(C)(C)CN)CC2)c1,"[-0.376017, 0.175582, -0.212705, -0.082641, -0.219803, 0.183398, -0.21882, -0.037388, -0.052899, -0.185542, -0.091014, 0.171793, -0.378814, -0.383573, 0.009415, -0.701367, -0.059336, -0.053992, -0.277112, 0.119365, 0.118287, 0.119616, 0.109315, 0.103645, 0.11634, 0.075844, 0.059249, 0.078433, 0.054918, 0.055709, 0.067615, 0.101511, 0.094417, 0.104067, 0.104432, 0.103628, 0.111096, 0.057763, 0.056237, 0.282182, 0.282424, 0.084029, 0.054873, 0.067949, 0.088456, 0.119434]"
C[C@H](N=C(N)c1ccccc1)c1ccc(Cl)cc1,"[-0.380511, 0.179528, -0.529684, 0.425912, -0.689327, -0.002531, -0.117881, -0.079007, -0.099229, -0.091692, -0.121599, 0.045092, -0.122513, -0.153976, 0.150462, -0.158828, -0.164875, -0.108721, 0.108712, 0.109684, 0.110939, 0.043596, 0.329966, 0.329368, 0.105023, 0.10156, 0.103042, 0.103823, 0.109333, 0.107863, 0.121791, 0.122829, 0.111852]"
C[C@H](C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,"[-0.342994, -0.099865, 0.679334, -0.569604, -0.570035, -0.044332, -0.166427, -0.154003, -0.044732, -0.030783, -0.152635, -0.18361, 0.129885, -0.454773, 0.576628, -0.609685, -0.262951, -0.060759, 0.096973, -0.383047, -0.041202, -0.151811, -0.179628, 0.131388, -0.377213, 0.117806, 0.111891, 0.112136, 0.086802, 0.425881, 0.058864, 0.070673, 0.07963, 0.071606, 0.072761, 0.058958, 0.056074, 0.073972, 0.078776, 0.088095, 0.085127, 0.033816, 0.308697, 0.141536, 0.105865, 0.11497, 0.11238, 0.115445, 0.057346, 0.071781, 0.07413, 0.071731, 0.076603, 0.11342, 0.113501, 0.105605]"
COCC(NC(=O)c1cc(C2CC2)nc2onc(C(C)C)c12)C(N)=O,"[-0.13612, -0.25008, 0.014319, 0.007924, -0.410541, 0.539494, -0.561708, 0.026085, -0.224611, 0.292947, -0.084897, -0.223425, -0.228395, -0.440357, 0.359789, -0.120193, -0.248757, 0.17088, 0.072567, -0.355654, -0.358169, -0.158881, 0.587075, -0.681685, -0.587066, 0.089631, 0.105842, 0.087381, 0.073873, 0.073859, 0.104379, 0.310705, 0.140848, 0.109513, 0.116242, 0.117028, 0.118988, 0.116414, 0.067327, 0.114113, 0.10708, 0.105875, 0.115576, 0.104594, 0.120064, 0.358634, 0.341495]"
CCCC(O)c1nc2ccccc2n1CCOCC,"[-0.326014, -0.069003, -0.202389, 0.186217, -0.54728, 0.232157, -0.485853, 0.146432, -0.159873, -0.123259, -0.105095, -0.184002, 0.084934, -0.091997, -0.047367, 0.02192, -0.291211, 0.114903, -0.366657, 0.098563, 0.095992, 0.100869, 0.064269, 0.064117, 0.085546, 0.090612, 0.065721, 0.380504, 0.119909, 0.103451, 0.104464, 0.113723, 0.0874, 0.099228, 0.058811, 0.057955, 0.042914, 0.045014, 0.111864, 0.112431, 0.11008]"
CN=C(N)Nc1nc(-c2cccc(CNC(C)=O)n2)cs1,"[-0.176551, -0.317057, 0.532108, -0.687663, -0.414872, 0.324645, -0.470317, 0.135173, 0.213396, -0.186854, -0.03165, -0.214022, 0.241996, -0.031165, -0.415336, 0.624728, -0.479675, -0.614508, -0.388833, -0.322691, -0.019246, 0.093738, 0.104205, 0.096929, 0.341809, 0.349632, 0.340272, 0.116282, 0.10712, 0.123996, 0.085693, 0.088647, 0.274589, 0.149074, 0.136013, 0.14784, 0.142557]"
CS(=O)(=O)Nc1c(CO)cc(C(=O)O)cc1N=C(N)N,"[-0.536886, 1.258946, -0.586848, -0.601417, -0.536936, 0.10488, 0.007996, 0.091411, -0.541232, -0.185093, -0.07227, 0.64607, -0.538141, -0.539462, -0.202172, 0.189878, -0.587779, 0.657359, -0.712278, -0.724837, 0.194017, 0.184356, 0.176948, 0.309403, 0.060288, 0.088089, 0.371623, 0.104854, 0.414115, 0.124224, 0.342997, 0.345445, 0.341908, 0.350547]"
Cc1noc(NC(=O)c2ccc(Cl)cc2)c1Cl,"[-0.376903, 0.229695, -0.288905, -0.068177, 0.327409, -0.420055, 0.542205, -0.498889, -0.066015, -0.084673, -0.157913, 0.170065, -0.12709, -0.150377, -0.066385, -0.167368, -0.045803, 0.137523, 0.146051, 0.137891, 0.311944, 0.116699, 0.138085, 0.1347, 0.126286]"
O=C(NCc1cccc(-c2cccs2)c1)c1c[nH]c2nccn2c1=O,"[-0.581782, 0.549166, -0.407078, -0.010875, 0.082186, -0.145065, -0.080431, -0.149716, 0.080122, -0.008415, -0.174103, -0.116239, -0.200085, 0.053459, -0.190511, -0.317182, 0.143924, -0.299732, 0.418778, -0.482023, 0.003012, -0.106527, -0.140849, 0.5159, -0.505535, 0.293825, 0.083105, 0.091678, 0.114341, 0.103967, 0.106705, 0.128482, 0.124976, 0.149718, 0.111979, 0.131928, 0.361473, 0.12749, 0.139935]"
CC(C)(N)c1cc(C#N)cc(Br)c1F,"[-0.405061, 0.375545, -0.430752, -0.730412, -0.052559, -0.134988, 0.045975, 0.282888, -0.445958, -0.128923, -0.007694, -0.070605, 0.239372, -0.128032, 0.123168, 0.121139, 0.121302, 0.116224, 0.124585, 0.118669, 0.293088, 0.295882, 0.132505, 0.144643]"
CC1(C)CC(=O)C2=C(C1)N=C1SCCC(=O)N1C2c1ccccc1,"[-0.386723, 0.249436, -0.391465, -0.314415, 0.467444, -0.505654, -0.228844, 0.284771, -0.257241, -0.478808, 0.325738, -0.055266, -0.125514, -0.256435, 0.551171, -0.492791, -0.216402, 0.107779, 0.041261, -0.118313, -0.095581, -0.102366, -0.090385, -0.133952, 0.114152, 0.097534, 0.111628, 0.110724, 0.107263, 0.109944, 0.114978, 0.116946, 0.111635, 0.109815, 0.130677, 0.113916, 0.1347, 0.13298, 0.081614, 0.110097, 0.10583, 0.102648, 0.102305, 0.103169]"
CCC1(C(=O)O)CN(C(=O)OC(C)(C)C)CCC1N,"[-0.327635, -0.114825, -0.071276, 0.645557, -0.554638, -0.53442, -0.064108, -0.249875, 0.665073, -0.584461, -0.354946, 0.455032, -0.438442, -0.436139, -0.42414, -0.016933, -0.210914, 0.178178, -0.710035, 0.107961, 0.109257, 0.103469, 0.081862, 0.076319, 0.420485, 0.081624, 0.094981, 0.122369, 0.127451, 0.124668, 0.124078, 0.123742, 0.127621, 0.122025, 0.12115, 0.122281, 0.082251, 0.076306, 0.086947, 0.092234, 0.056647, 0.283173, 0.280043]"
N=C(N)c1cnc2c(C(F)(F)F)cnn2c1C(F)(F)F,"[-0.748951, 0.507915, -0.700848, -0.076656, 0.121351, -0.321867, 0.285131, -0.338124, 0.804687, -0.252697, -0.247192, -0.25593, 0.06241, -0.284971, 0.137184, -0.036819, 0.756967, -0.236696, -0.226081, -0.228266, 0.326939, 0.342574, 0.349577, 0.116211, 0.144152]"
O=c1nc(NCCO)c(SCc2ccccc2)n[nH]1,"[-0.614427, 0.655299, -0.543323, 0.381958, -0.327974, 0.001367, 0.092023, -0.555091, 0.009553, -0.095924, -0.174235, 0.106879, -0.143645, -0.091606, -0.101506, -0.091918, -0.147961, -0.144872, -0.249583, 0.285227, 0.084922, 0.090859, 0.054999, 0.048222, 0.385917, 0.118927, 0.112539, 0.109982, 0.106046, 0.104846, 0.10611, 0.11136, 0.315028]"
S=c1[nH]c(CC(C)(C)C)nc2n(CC(C)C)c(=O)n(C)c(=O)c12,"[-0.473235, 0.314141, -0.336419, 0.470633, -0.302023, 0.286439, -0.388528, -0.393523, -0.399667, -0.470491, 0.372713, -0.172391, -0.054223, 0.101809, -0.363632, -0.363699, 0.578679, -0.545936, -0.204682, -0.196148, 0.517443, -0.492687, -0.291041, 0.309509, 0.123213, 0.120267, 0.113839, 0.111348, 0.111495, 0.117127, 0.108188, 0.111036, 0.121499, 0.110053, 0.112509, 0.088388, 0.092942, 0.054082, 0.102129, 0.109636, 0.101713, 0.106877, 0.106986, 0.110246, 0.117558, 0.119082, 0.126744]"
CN1CCC(C(=O)c2c(F)cccc2N(C)C)CC1,"[-0.231483, -0.195345, -0.026332, -0.169948, -0.091531, 0.456921, -0.4374, -0.23876, 0.284249, -0.145366, -0.245457, -0.04055, -0.204499, 0.186846, -0.145468, -0.222984, -0.222499, -0.158548, -0.021614, 0.093661, 0.100409, 0.07443, 0.054783, 0.075893, 0.085675, 0.077771, 0.072083, 0.140291, 0.112389, 0.12057, 0.089182, 0.104219, 0.097954, 0.083896, 0.104733, 0.09896, 0.086847, 0.08791, 0.058264, 0.049849]"
O=C1N(N=CN(C)C)C(=O)[C@@H]2[C@@H]3c4c(cccc4)[C@@H](c4c3cccc4)[C@@H]12,"[-0.461684, 0.497979, -0.123859, -0.274912, 0.133338, -0.064244, -0.235308, -0.22675, 0.48636, -0.471824, -0.139743, -0.043097, 0.028504, 0.03769, -0.149666, -0.097523, -0.105876, -0.146488, -0.042319, 0.028241, 0.03372, -0.149641, -0.103469, -0.104793, -0.142487, -0.148194, 0.091396, 0.108841, 0.113184, 0.097087, 0.107185, 0.107235, 0.096316, 0.102593, 0.098216, 0.112292, 0.101197, 0.103261, 0.112144, 0.09901, 0.114615, 0.104104, 0.103702, 0.110301, 0.103367]"
CC1(C)OC(c2cc(Cl)cnc2F)OC1(C)C,"[-0.416404, 0.304864, -0.410066, -0.357401, 0.356146, -0.140698, -0.104957, 0.086754, -0.117955, 0.055684, -0.397236, 0.408479, -0.152989, -0.356881, 0.308333, -0.408073, -0.42179, 0.122133, 0.118149, 0.126377, 0.126541, 0.118358, 0.121291, 0.04576, 0.140992, 0.112463, 0.121676, 0.12514, 0.121118, 0.126972, 0.123995, 0.113223]"
NC(c1nccs1)c1c2c(nc3ccccc13)CCCC2,"[-0.662958, 0.129931, 0.147137, -0.364402, 0.031826, -0.225766, 0.068977, -0.013647, -0.023661, 0.24277, -0.432523, 0.199711, -0.166032, -0.08469, -0.103529, -0.128414, -0.011212, -0.193155, -0.116865, -0.12382, -0.1569, 0.292952, 0.290675, 0.058677, 0.113691, 0.164498, 0.115226, 0.103323, 0.106396, 0.088965, 0.092772, 0.0934, 0.071362, 0.074109, 0.073887, 0.073023, 0.088816, 0.085449]"
N#CC(CN1CCOCC1)c1ccc(Cl)cc1Cl,"[-0.456674, 0.307142, -0.054609, -0.062846, -0.204231, -0.072751, 0.04991, -0.308391, 0.044435, -0.07514, 0.010167, -0.097866, -0.152815, 0.171124, -0.120035, -0.215018, 0.119446, -0.092004, 0.104916, 0.087931, 0.062132, 0.077287, 0.056424, 0.077023, 0.054199, 0.048063, 0.070283, 0.071478, 0.091034, 0.126716, 0.133663, 0.149007]"
Cn1cc(NC(=O)C=N[O-])c(=O)n1-c1ccccc1,"[-0.244767, 0.00761, -0.144734, 0.04113, -0.376074, 0.587368, -0.601732, -0.313993, -0.079412, -0.568861, 0.413226, -0.528084, -0.138592, 0.185021, -0.188253, -0.085565, -0.127752, -0.084141, -0.173703, 0.127804, 0.109223, 0.100585, 0.147585, 0.299644, 0.085429, 0.117226, 0.105059, 0.100089, 0.103988, 0.124678]"
CNc1nc2c(OC)c(OC)c(OC)c(Cl)c2s1,"[-0.177704, -0.338661, 0.315039, -0.445744, 0.089908, 0.101063, -0.16789, -0.121294, 0.032159, -0.20003, -0.134871, 0.097202, -0.21351, -0.127705, -0.000912, -0.091456, -0.083366, -0.028621, 0.093037, 0.118176, 0.106039, 0.310626, 0.097037, 0.09729, 0.099424, 0.09346, 0.090881, 0.104371, 0.092301, 0.091087, 0.102666]"
Cc1c(C#N)c(O)n(C(C)C)c(=O)c1C(=O)c1ccco1,"[-0.384485, 0.227455, -0.262205, 0.286851, -0.460348, 0.444293, -0.433637, -0.207164, 0.236248, -0.393425, -0.392665, 0.489047, -0.523338, -0.276931, 0.402866, -0.461346, 0.068609, -0.151564, -0.202163, 0.067735, -0.13764, 0.142274, 0.14037, 0.143462, 0.418753, 0.07593, 0.117999, 0.122848, 0.116392, 0.115863, 0.119172, 0.123442, 0.1531, 0.149171, 0.125032]"
CCCC12CNCC(CCC)(CN(CC(C)C)C1)C2O,"[-0.32523, -0.077982, -0.186355, 0.036464, -0.017975, -0.402086, -0.012685, 0.052102, -0.172752, -0.062137, -0.331564, -0.069132, -0.161293, -0.063812, 0.107083, -0.36739, -0.359715, -0.067636, 0.154933, -0.545611, 0.099425, 0.097243, 0.100585, 0.066884, 0.064659, 0.06521, 0.081169, 0.029351, 0.061524, 0.234339, 0.061818, 0.041363, 0.065127, 0.078748, 0.057323, 0.058974, 0.099492, 0.095411, 0.09456, 0.036425, 0.061755, 0.03587, 0.06643, 0.042653, 0.097665, 0.10111, 0.100689, 0.091772, 0.095313, 0.097273, 0.03952, 0.06623, 0.023244, 0.36362]"
O=C1C=C(C)C(O)(/C=C/C(=C\CO)C)C(C)(C)C1,"[-0.50871, 0.506394, -0.307915, 0.142489, -0.381279, 0.237931, -0.554408, -0.182022, -0.098683, 0.126398, -0.227056, 0.138847, -0.555369, -0.365633, 0.179615, -0.372656, -0.38837, -0.312472, 0.133644, 0.13317, 0.128267, 0.119173, 0.381623, 0.113726, 0.10513, 0.111934, 0.047037, 0.042712, 0.372773, 0.114687, 0.114622, 0.116055, 0.104497, 0.112879, 0.114362, 0.095634, 0.120299, 0.104415, 0.113118, 0.123141]"
Cc1cn2c(=O)c3ccccc3nc2n2c(=O)c3ccccc3nc12,"[-0.350246, 0.009759, -0.013058, -0.150558, 0.492349, -0.513912, -0.144577, -0.073871, -0.110045, -0.057329, -0.164202, 0.239932, -0.453083, 0.44365, -0.220646, 0.514964, -0.479533, -0.138849, -0.069172, -0.105382, -0.058949, -0.163527, 0.23286, -0.439901, 0.322676, 0.12544, 0.126042, 0.12692, 0.136322, 0.116243, 0.11221, 0.111958, 0.130849, 0.115401, 0.112978, 0.111984, 0.124304]"
S=C1N(CC(=O)OCC)NC2(N1)CCCCCCC2,"[-0.566595, 0.349159, -0.01374, -0.203516, 0.599059, -0.521362, -0.278539, 0.124076, -0.366745, -0.402884, 0.364579, -0.414386, -0.212833, -0.124193, -0.128622, -0.133697, -0.138274, -0.119374, -0.238117, 0.127038, 0.137195, 0.070113, 0.06461, 0.117075, 0.119297, 0.118538, 0.251649, 0.333719, 0.100388, 0.098626, 0.073925, 0.073182, 0.06984, 0.070113, 0.068817, 0.06977, 0.069795, 0.064601, 0.069449, 0.072916, 0.09568, 0.089668]"
Cc1cccc(-c2ncnc(N(C)C)c2NC(=O)c2cccs2)c1,"[-0.376322, 0.165704, -0.170936, -0.081359, -0.140767, 0.044072, 0.204136, -0.442651, 0.271205, -0.43752, 0.280278, -0.045142, -0.226082, -0.231513, 0.006334, -0.42429, 0.547576, -0.531765, -0.132646, -0.120633, -0.111607, -0.186758, 0.109389, -0.198672, 0.120166, 0.117129, 0.116704, 0.106725, 0.102365, 0.120051, 0.081128, 0.092691, 0.117462, 0.108463, 0.106644, 0.099897, 0.107747, 0.304769, 0.131931, 0.126941, 0.154541, 0.114616]"
N=C(N)c1ccc(NC(=O)c2[nH]nc(-c3ccccc3)c2O)cc1,"[-0.778288, 0.512847, -0.702574, -0.030914, -0.10349, -0.200802, 0.251962, -0.405089, 0.519372, -0.534087, -0.113479, -0.088524, -0.25774, 0.000537, 0.062785, -0.126396, -0.086381, -0.100297, -0.087293, -0.15443, 0.164239, -0.443636, -0.191754, -0.090982, 0.303064, 0.333393, 0.328159, 0.108329, 0.121776, 0.298656, 0.314773, 0.111142, 0.108625, 0.103717, 0.107259, 0.105361, 0.39844, 0.130331, 0.111387]"
CC1CC(=O)C(CC(=O)O)C(C)N1C(=O)OC(C)(C)C,"[-0.387235, 0.193982, -0.318765, 0.50228, -0.496894, -0.127142, -0.297165, 0.704532, -0.560029, -0.554595, 0.166523, -0.398641, -0.293649, 0.675759, -0.602761, -0.360563, 0.455323, -0.436727, -0.417897, -0.43728, 0.122484, 0.123789, 0.108652, 0.065957, 0.134293, 0.129193, 0.104951, 0.14273, 0.120285, 0.421752, 0.05797, 0.119874, 0.120001, 0.108331, 0.122432, 0.127945, 0.125136, 0.121059, 0.121052, 0.119989, 0.127622, 0.120523, 0.124923]"
[O-][N+](=O)c1c(Oc2cc3oc(=O)cc(C)c3cc2)nccc1,"[-0.407678, 0.60268, -0.377112, -0.086957, 0.398556, -0.220087, 0.296231, -0.310715, 0.280018, -0.254559, 0.609012, -0.538144, -0.360746, 0.226865, -0.384051, -0.10335, -0.076375, -0.220016, -0.388802, 0.150214, -0.168836, -0.041883, 0.167428, 0.155867, 0.137438, 0.13408, 0.136373, 0.11627, 0.146156, 0.10558, 0.136013, 0.140532]"
Nc1ncnc2c1ncn2[C@@H]1C=C[C@@H](P(=O)(O)O)O[C@@H]1CO,"[-0.636692, 0.437152, -0.535452, 0.270331, -0.498643, 0.26249, -0.055026, -0.435953, 0.139949, -0.083649, 0.073918, -0.139567, -0.118145, -0.064065, 1.330502, -0.815917, -0.696967, -0.684016, -0.298519, 0.136013, 0.042962, -0.520285, 0.356278, 0.361622, 0.080434, 0.128403, 0.091285, 0.125543, 0.126081, 0.099782, 0.460857, 0.464102, 0.068953, 0.075832, 0.062539, 0.387867]"
Cc1nc(C(=O)N(Cc2ccccc2)C(CO)C2CC2)no1,"[-0.448913, 0.49301, -0.486643, 0.219214, 0.440719, -0.50778, -0.179263, -0.074442, 0.077088, -0.153147, -0.08814, -0.105199, -0.086867, -0.131982, 0.092465, 0.074359, -0.550631, -0.060307, -0.230617, -0.24245, -0.237732, -0.104152, 0.16416, 0.166467, 0.16632, 0.094908, 0.094176, 0.105213, 0.10165, 0.104139, 0.103421, 0.09348, 0.077127, 0.059668, 0.049457, 0.373012, 0.095378, 0.112584, 0.111864, 0.11081, 0.107577]"
Cc1cc(C)c(C2(CC(=O)O)CNC(=O)NC2)c(C)c1,"[-0.372816, 0.170198, -0.241211, 0.129605, -0.377339, -0.099502, 0.109465, -0.344955, 0.709263, -0.559939, -0.540478, -0.019722, -0.453835, 0.671816, -0.685404, -0.462824, -0.025065, 0.128767, -0.381028, -0.240662, 0.116742, 0.118227, 0.116718, 0.108437, 0.122326, 0.115063, 0.113196, 0.131388, 0.123875, 0.418543, 0.082287, 0.065684, 0.326658, 0.319478, 0.067004, 0.07822, 0.119406, 0.114884, 0.119339, 0.108192]"
O=C(N)C(O)c1c2c(OC)cccc2n(Cc2ccccc2)c1CC,"[-0.590397, 0.58579, -0.687311, 0.108741, -0.558766, -0.151526, -0.137778, 0.233997, -0.191952, -0.130285, -0.284589, -0.077155, -0.224411, 0.129375, -0.085135, -0.058364, 0.077738, -0.143079, -0.087175, -0.109078, -0.091193, -0.153518, 0.120849, -0.134006, -0.322954, 0.341227, 0.343967, 0.074533, 0.375495, 0.096801, 0.095037, 0.104853, 0.115143, 0.101258, 0.110697, 0.097901, 0.092826, 0.10241, 0.10233, 0.104681, 0.104038, 0.108453, 0.087384, 0.08422, 0.113287, 0.100917, 0.104724]"
Cn1cc(C(=O)NC(C)(c2ccccc2)c2ccccc2)ccc1=O,"[-0.234345, 0.001589, 0.033419, -0.156344, 0.535286, -0.55058, -0.46175, 0.259316, -0.415375, 0.021274, -0.134975, -0.096773, -0.10301, -0.08905, -0.132173, 0.032974, -0.133293, -0.094093, -0.115153, -0.092951, -0.128295, -0.039908, -0.260941, 0.482568, -0.583287, 0.120459, 0.133996, 0.119385, 0.120494, 0.284016, 0.117696, 0.124012, 0.134839, 0.111672, 0.105661, 0.105709, 0.103687, 0.102822, 0.10251, 0.103359, 0.102824, 0.102441, 0.097793, 0.121726, 0.140768]"
CC(C)(C)OC(=O)N1CCC2NCc3sccc3C2C1,"[-0.438977, 0.458668, -0.439903, -0.425322, -0.365334, 0.668274, -0.598369, -0.236306, -0.008746, -0.20017, 0.138847, -0.455106, 0.007186, -0.046383, 0.03299, -0.193493, -0.164691, 0.011567, -0.059622, -0.03403, 0.122721, 0.120991, 0.127737, 0.12574, 0.128384, 0.121838, 0.121609, 0.12041, 0.120979, 0.088778, 0.060033, 0.087297, 0.081061, 0.031811, 0.253487, 0.079852, 0.054888, 0.149994, 0.130836, 0.076016, 0.069681, 0.074779]"
S(c1nc(C)nc(COC)c1)C1CCCCC1,"[-0.135382, 0.261203, -0.440292, 0.490627, -0.432808, -0.494678, 0.286003, -0.012992, -0.235568, -0.136702, -0.292039, 0.045711, -0.157066, -0.121549, -0.126356, -0.113944, -0.156325, 0.137169, 0.141444, 0.134137, 0.078588, 0.078155, 0.082679, 0.082579, 0.102016, 0.143821, 0.070966, 0.079302, 0.078832, 0.071245, 0.062623, 0.063801, 0.064428, 0.071359, 0.067691, 0.081149, 0.080176]"
CN1CN(c2ccccc2)C2(CCN(C(=O)OC(C)(C)C)CC2)C1=O,"[-0.21021, -0.13527, 0.071297, -0.277741, 0.187301, -0.171498, -0.083585, -0.120855, -0.08259, -0.190932, 0.129905, -0.2187, -0.005864, -0.25949, 0.673338, -0.590865, -0.359516, 0.459475, -0.438562, -0.422086, -0.43978, 8.5e-05, -0.208059, 0.434233, -0.522954, 0.107359, 0.102367, 0.120268, 0.058661, 0.066009, 0.110732, 0.105367, 0.104423, 0.10476, 0.116808, 0.097253, 0.096835, 0.086124, 0.062137, 0.129168, 0.1226, 0.122772, 0.119755, 0.120678, 0.120431, 0.121812, 0.123807, 0.129298, 0.073571, 0.064398, 0.10524, 0.090289]"
[O-][n+]1c(-c2ccccc2)n(C)c2c1C(=NO)CCC2,"[-0.525942, 0.276503, 0.051078, 0.029982, -0.136077, -0.098647, -0.101148, -0.092712, -0.118258, -0.008502, -0.210064, 0.083534, -0.099139, 0.179076, -0.211889, -0.395379, -0.187001, -0.108554, -0.175547, 0.106475, 0.106194, 0.103723, 0.108166, 0.114614, 0.123438, 0.122988, 0.114086, 0.382656, 0.101095, 0.10675, 0.084294, 0.080433, 0.096183, 0.09759]"
COC(=O)c1c(C)n[nH]c1NC(=O)C1C(C(=O)O)C1(C)C,"[-0.128224, -0.232858, 0.603973, -0.557213, -0.368517, 0.275159, -0.392306, -0.339737, -0.191769, 0.346671, -0.425157, 0.589493, -0.530553, -0.241386, -0.228454, 0.697386, -0.571091, -0.54631, 0.238384, -0.39045, -0.404627, 0.103252, 0.108977, 0.103776, 0.13272, 0.132534, 0.132156, 0.297013, 0.327685, 0.137929, 0.138563, 0.423675, 0.128556, 0.123461, 0.126659, 0.127657, 0.129115, 0.123858]"
N#Cc1c(Nc2ccccc2)sc2c(=O)cc(O)[nH]c12,"[-0.467149, 0.300728, -0.211217, 0.190435, -0.336017, 0.208798, -0.17939, -0.074485, -0.100054, -0.076375, -0.181971, 0.073521, -0.237375, 0.461312, -0.561928, -0.493305, 0.489606, -0.507059, -0.348685, 0.209055, 0.31895, 0.126832, 0.112959, 0.109851, 0.110932, 0.129356, 0.172334, 0.424302, 0.336039]"
C=C(O[C@@H]1CC(C(=O)O)=C[C@@H](OP(=O)(O)O)[C@H]1O)C(=O)O,"[-0.413897, 0.136207, -0.26287, 0.16642, -0.216302, -0.051986, 0.65076, -0.573865, -0.553305, -0.121818, 0.164398, -0.486364, 1.554045, -0.845504, -0.68345, -0.699497, 0.122788, -0.54371, 0.610462, -0.551177, -0.528643, 0.176969, 0.179126, 0.077113, 0.116318, 0.123158, 0.435713, 0.135561, 0.080003, 0.470151, 0.468832, 0.046161, 0.392442, 0.42576]"
COCC(=O)N=c1sccn1Cc1ccccc1Cl,"[-0.135543, -0.240159, -0.0731, 0.570645, -0.512425, -0.576671, 0.307468, 0.050419, -0.237325, -0.021957, -0.055805, -0.054601, 0.014715, -0.133453, -0.099128, -0.076578, -0.1601, 0.101221, -0.087333, 0.094614, 0.084322, 0.074709, 0.097016, 0.083106, 0.173374, 0.131015, 0.110377, 0.103129, 0.114129, 0.109153, 0.113935, 0.130832]"
CC(=NNC(=S)NNC(=S)Nc1ccccc1)c1ccccn1,"[-0.403758, 0.229473, -0.214181, -0.186676, 0.381697, -0.56119, -0.265022, -0.2665, 0.391871, -0.503016, -0.369813, 0.215067, -0.165333, -0.080841, -0.095899, -0.081009, -0.181678, 0.181078, -0.174885, -0.031991, -0.150836, 0.101432, -0.362414, 0.145081, 0.13637, 0.14013, 0.264302, 0.290453, 0.29457, 0.312683, 0.117745, 0.110423, 0.104283, 0.105968, 0.126592, 0.126032, 0.114006, 0.119353, 0.086434]"
Fc1c(C2=NOC(C)C(=O)N2Cc2c(OC)cccc2)cccc1,"[-0.148496, 0.277222, -0.109957, 0.256734, -0.299146, -0.131426, 0.109716, -0.394924, 0.466519, -0.506341, -0.189844, -0.042273, -0.035285, 0.210234, -0.204134, -0.125661, -0.231071, -0.073965, -0.130333, -0.115205, -0.079799, -0.108796, -0.051163, -0.223141, 0.093812, 0.133695, 0.123174, 0.135988, 0.108286, 0.089994, 0.107425, 0.088337, 0.09356, 0.117299, 0.104691, 0.104545, 0.100912, 0.119021, 0.107886, 0.108803, 0.143107]"
CCCNC(C)(C(N)=O)c1cc2cc(Br)ccc2o1,"[-0.325399, -0.091079, 0.005754, -0.433469, 0.106731, -0.391234, 0.584833, -0.697834, -0.55695, 0.171167, -0.289874, 0.032824, -0.175286, 0.09967, -0.148251, -0.142242, -0.171963, 0.193809, -0.19088, 0.098254, 0.102011, 0.09806, 0.072363, 0.066713, 0.033052, 0.068117, 0.246383, 0.133351, 0.121769, 0.130246, 0.335626, 0.353202, 0.159447, 0.134448, 0.126031, 0.140599]"
C#CCn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1,"[-0.327255, -0.001067, -0.030195, 0.255206, -0.121607, -0.261498, 0.246106, 0.052556, -0.080225, -0.109145, 0.761495, -0.25176, -0.247074, -0.242612, -0.07073, -0.108035, 0.763777, -0.249575, -0.243492, -0.252604, -0.085544, -0.325401, 0.254245, 0.141398, 0.141907, 0.128031, 0.135032, 0.128067]"
s1c(-c2cc3c(cc2)N2[C@@H](CO3)[C@H](CNC(=O)C)OC2=O)ccc1,"[0.054805, -0.006958, 0.082018, -0.243548, 0.178539, 0.086522, -0.154684, -0.15172, -0.253158, 0.039334, -0.008009, -0.232886, 0.13243, -0.04263, -0.430957, 0.628928, -0.60157, -0.478728, -0.320225, 0.67058, -0.540312, -0.173822, -0.113869, -0.200217, 0.135205, 0.133191, 0.116796, 0.082993, 0.102451, 0.085361, 0.073155, 0.086827, 0.102483, 0.307772, 0.143427, 0.151411, 0.155053, 0.130815, 0.122648, 0.150551]"
NC(=O)CSc1nc2ccccc2n1C(=O)Oc1ccccc1,"[-0.684161, 0.642561, -0.602021, -0.285974, 0.013506, 0.27533, -0.432574, 0.155218, -0.159991, -0.103806, -0.100532, -0.173047, 0.113473, -0.211091, 0.70316, -0.523075, -0.279977, 0.261208, -0.197257, -0.068957, -0.114166, -0.075811, -0.199705, 0.311896, 0.349555, 0.145126, 0.159831, 0.128448, 0.108779, 0.110894, 0.124694, 0.139851, 0.111915, 0.108648, 0.110487, 0.137565]"
O=C(c1ccccc1)N1CCN(c2c[nH]c(=O)[nH]c2=O)CC1,"[-0.555649, 0.476351, -0.024273, -0.120527, -0.088913, -0.101867, -0.090317, -0.123589, -0.171077, -0.04616, -0.051165, -0.150701, -0.064685, -0.016355, -0.380947, 0.684297, -0.622332, -0.486353, 0.527416, -0.52642, -0.049413, -0.049207, 0.112795, 0.108125, 0.106469, 0.108097, 0.115287, 0.103714, 0.071322, 0.098091, 0.07128, 0.116652, 0.346775, 0.357838, 0.089362, 0.064458, 0.086603, 0.075021]"
Fc1nc(N2CCCC2)ccc1I,"[-0.160509, 0.436019, -0.495644, 0.349586, -0.123904, -0.019876, -0.136533, -0.136824, -0.017185, -0.268495, -0.021905, -0.167761, -0.074461, 0.069352, 0.060234, 0.082555, 0.078847, 0.075709, 0.085105, 0.069325, 0.065004, 0.125809, 0.125551]"
CS(=O)(=O)Nc1c(OC2CC2)ccnc1C(=O)O,"[-0.540587, 1.262416, -0.595351, -0.58142, -0.545385, 0.075152, 0.225668, -0.224016, 0.160654, -0.262183, -0.269385, -0.272235, 0.133543, -0.357217, 0.060506, 0.650137, -0.543635, -0.530645, 0.190384, 0.184855, 0.186272, 0.329836, 0.074278, 0.136298, 0.122274, 0.127922, 0.13356, 0.139166, 0.094783, 0.434355]"
COc1cc(C(=O)O)ccc1C(C)/C=C/C=C(C)C,"[-0.131819, -0.195961, 0.212888, -0.261001, -0.066957, 0.652124, -0.535648, -0.544016, -0.129172, -0.117185, -0.003582, 0.044808, -0.354294, -0.131644, -0.106268, -0.218455, 0.195807, -0.372206, -0.381183, 0.101778, 0.111894, 0.096957, 0.117695, 0.413016, 0.120088, 0.110475, 0.069514, 0.107856, 0.104254, 0.109656, 0.096047, 0.097101, 0.099676, 0.113513, 0.116538, 0.116898, 0.11403, 0.113489, 0.113289]"
O=S1(=O)c2cccc3cccc(c23)N1CC(O)c1ccccc1,"[-0.548774, 1.142714, -0.555239, -0.129058, -0.067195, -0.0922, -0.109814, 0.099034, -0.195062, -0.063864, -0.194875, 0.163926, -0.043842, -0.29897, -0.043459, 0.195078, -0.559833, 0.018946, -0.145835, -0.091895, -0.11371, -0.08852, -0.145156, 0.128225, 0.117275, 0.1162, 0.114407, 0.111762, 0.122753, 0.114254, 0.095213, 0.047125, 0.377475, 0.10333, 0.100432, 0.103356, 0.104356, 0.11144]"
CC(=O)Nc1sc(F)cc1C(=O)c1ccccc1Cl,"[-0.481899, 0.647771, -0.550702, -0.394171, 0.197438, 0.003428, 0.202668, -0.104179, -0.280973, -0.166081, 0.421946, -0.464681, -0.074339, -0.090965, -0.098557, -0.067207, -0.159738, 0.125058, -0.106167, 0.164485, 0.154821, 0.157816, 0.323195, 0.160078, 0.120637, 0.111786, 0.114952, 0.13358]"
COc1ccc(NC(=O)CC(C)(C)n2cccc2)cc1,"[-0.134292, -0.218137, 0.245554, -0.231577, -0.177549, 0.212312, -0.440139, 0.586422, -0.534651, -0.360974, 0.327239, -0.415947, -0.417196, -0.031446, -0.103656, -0.216588, -0.211812, -0.098344, -0.162811, -0.200772, 0.109052, 0.095088, 0.095528, 0.120808, 0.118753, 0.308624, 0.117733, 0.128506, 0.119955, 0.124056, 0.130511, 0.134722, 0.119246, 0.129721, 0.115052, 0.122572, 0.122949, 0.114948, 0.126296, 0.130241]"
Cc1cccc(OCCn2nnc(C#N)c2C(C)C)c1,"[-0.373112, 0.187482, -0.209679, -0.059921, -0.261909, 0.272888, -0.247656, 0.044909, -0.072497, 0.092658, -0.115288, -0.225934, 0.006189, 0.285277, -0.427039, 0.080643, 0.084392, -0.361194, -0.362593, -0.293887, 0.117898, 0.119176, 0.117293, 0.107039, 0.106539, 0.12286, 0.073462, 0.074313, 0.106769, 0.107314, 0.067804, 0.116325, 0.121484, 0.112861, 0.116588, 0.122183, 0.11286, 0.133504]"
CC(C)(C)C(=O)c1c(C#N)c(N)nc(N2CCOCC2)c1C#N,"[-0.374427, 0.164652, -0.376923, -0.387006, 0.3926, -0.404155, 0.035092, -0.176342, 0.287404, -0.437374, 0.471577, -0.622266, -0.484707, 0.338554, -0.134774, -0.070492, 0.032854, -0.292111, 0.03375, -0.08562, -0.162532, 0.28401, -0.433119, 0.121996, 0.119327, 0.110535, 0.111012, 0.118952, 0.122819, 0.10694, 0.127264, 0.108207, 0.34585, 0.356581, 0.088377, 0.094753, 0.083222, 0.053907, 0.057173, 0.08673, 0.094045, 0.093665]"
CO[C@H]1C(=O)N2C(C(=O)O)=C(CF)CS(=O)(=O)[C@H]12,"[-0.133194, -0.220819, 0.050202, 0.471956, -0.430138, -0.15717, -0.004075, 0.637607, -0.521169, -0.528969, 0.003491, 0.073672, -0.185103, -0.32811, 1.094819, -0.576716, -0.5874, -0.128364, 0.097807, 0.113272, 0.091094, 0.102949, 0.435199, 0.076736, 0.078968, 0.161102, 0.175998, 0.136357]"
CCOC1COCC1n1ccnc1-c1cc(C#CCO)cs1,"[-0.364234, 0.11851, -0.313617, 0.121331, -0.008827, -0.278831, 0.009583, 0.039073, -0.046393, -0.121204, -0.039572, -0.429638, 0.237804, -0.054587, -0.166854, 0.133576, -0.123767, -0.147423, 0.163839, -0.545555, -0.220792, 0.108665, 0.114927, 0.114804, 0.112293, 0.046414, 0.045969, 0.052708, 0.068068, 0.076116, 0.073451, 0.061091, 0.079024, 0.126637, 0.118624, 0.144808, 0.065873, 0.090214, 0.373519, 0.164377]"
N#CC1(CN2CCCC(CNC(=O)c3ccccc3)C2)CC1,"[-0.476695, 0.279445, 0.101211, -0.080303, -0.201629, -0.033194, -0.154778, -0.147127, -0.028076, 0.002873, -0.419474, 0.523683, -0.560669, -0.043954, -0.121277, -0.095729, -0.093137, -0.093921, -0.108914, -0.06624, -0.24191, -0.239824, 0.088836, 0.064314, 0.065222, 0.067923, 0.079833, 0.06748, 0.071673, 0.077207, 0.057215, 0.085987, 0.064644, 0.291694, 0.10921, 0.108678, 0.106395, 0.108919, 0.113747, 0.070601, 0.069813, 0.133396, 0.13294, 0.13183, 0.132084]"
COCCNc1cc(NCC2CCCNC2)ncn1,"[-0.135111, -0.257626, 0.02405, -0.020271, -0.385362, 0.428647, -0.453558, 0.431993, -0.388503, -0.008847, -0.018589, -0.149944, -0.144431, 0.017031, -0.440046, -0.013338, -0.495096, 0.288503, -0.532888, 0.102274, 0.077443, 0.082228, 0.070405, 0.053372, 0.087179, 0.070968, 0.294277, 0.133874, 0.299201, 0.076761, 0.059951, 0.054039, 0.070992, 0.073241, 0.072166, 0.068639, 0.058989, 0.032267, 0.241149, 0.041622, 0.060522, 0.071828]"
CC1C(O)Oc2cc3c(cc2C1c1ccccc1O)OCO3,"[-0.354714, -0.066447, 0.38647, -0.582694, -0.309277, 0.217223, -0.315254, 0.169124, 0.126738, -0.223151, -0.071518, -0.033268, -0.032654, -0.11183, -0.144027, -0.076757, -0.257113, 0.274039, -0.49395, -0.261071, 0.224571, -0.255344, 0.114197, 0.108125, 0.106758, 0.08172, 0.041162, 0.39538, 0.158419, 0.134994, 0.075415, 0.105175, 0.103074, 0.10155, 0.123526, 0.397582, 0.071961, 0.071866]"
CCC(C)C(C)NC(=O)NCCc1cc(F)cc2c1OCOC2,"[-0.323523, -0.10935, 0.016473, -0.358212, 0.193857, -0.394375, -0.523724, 0.673162, -0.605074, -0.495258, 0.042467, -0.194364, 0.049472, -0.277047, 0.282324, -0.168735, -0.277086, -0.031818, 0.133753, -0.272941, 0.212286, -0.300419, 0.046532, 0.10145, 0.099999, 0.097929, 0.063747, 0.064948, 0.045764, 0.105397, 0.101694, 0.10372, 0.054698, 0.110574, 0.115794, 0.112244, 0.302409, 0.292462, 0.074972, 0.067035, 0.090186, 0.098741, 0.144391, 0.146678, 0.046392, 0.083834, 0.063161, 0.093382]"
C/C(CN(C)C)=C(\c1ccccc1OCC(C)C)n1ccnc1,"[-0.364113, 0.082947, -0.068996, -0.139582, -0.234211, -0.228487, 0.04684, -0.067175, -0.115036, -0.143756, -0.073137, -0.235468, 0.229106, -0.242931, 0.02297, 0.086144, -0.364826, -0.363155, -0.014334, -0.105367, -0.063533, -0.453913, 0.096809, 0.123567, 0.116313, 0.118693, 0.050224, 0.087652, 0.100962, 0.100207, 0.081167, 0.089265, 0.103954, 0.075052, 0.111051, 0.108957, 0.109454, 0.126645, 0.082156, 0.065876, 0.049339, 0.110431, 0.106849, 0.104765, 0.108149, 0.10538, 0.102813, 0.136906, 0.119873, 0.117507]"
Cc1oncc1C(=O)N1CCC2C1CC(=O)N2c1cncnc1,"[-0.417037, 0.32181, -0.07799, -0.22523, 0.01362, -0.243505, 0.510407, -0.559684, -0.207035, -0.013872, -0.202054, 0.083926, 0.121411, -0.325528, 0.541283, -0.529624, -0.204861, 0.11248, 0.038224, -0.355037, 0.22876, -0.352551, 0.052472, 0.152101, 0.149143, 0.154175, 0.144593, 0.06891, 0.086103, 0.101166, 0.101326, 0.066098, 0.076741, 0.141598, 0.142337, 0.101536, 0.085216, 0.118573]"
O=C1N(c2cc(O)ccc2)C(C)Nc2c1cc(N1CCCC1)cc2,"[-0.542968, 0.503045, -0.275087, 0.228809, -0.302611, 0.341959, -0.51072, -0.279766, -0.049503, -0.211562, 0.302128, -0.407139, -0.482171, 0.179987, -0.120028, -0.204221, 0.172658, -0.166202, -0.015465, -0.136891, -0.136287, -0.019929, -0.181951, -0.163038, 0.143837, 0.400369, 0.126879, 0.103955, 0.123696, 0.03553, 0.130182, 0.129244, 0.122553, 0.27585, 0.109021, 0.054381, 0.05912, 0.078249, 0.076317, 0.074871, 0.081831, 0.067321, 0.057926, 0.107745, 0.118078]"
CCN(CC)c1c(C)c(C(=O)OC)nn1-c1ccccc1,"[-0.350702, 0.030768, -0.203959, 0.035536, -0.364792, 0.114383, -0.027206, -0.334603, -0.043604, 0.569081, -0.529936, -0.239783, -0.126095, -0.309718, 0.07771, 0.153911, -0.160799, -0.084507, -0.102676, -0.085974, -0.154477, 0.104795, 0.103995, 0.110507, 0.054511, 0.069636, 0.055399, 0.07441, 0.106372, 0.10549, 0.116197, 0.116474, 0.119362, 0.111368, 0.10539, 0.103851, 0.107692, 0.126443, 0.110717, 0.105291, 0.109143, 0.120399]"
O=C1NN=C2C(Br)=CC(Br)=CC12,"[-0.507562, 0.541589, -0.265519, -0.211924, 0.139477, 0.05858, -0.079557, -0.165529, 0.107927, -0.110612, -0.138538, -0.136196, 0.328469, 0.147059, 0.135396, 0.156937]"
N=c1oc(-c2ccccc2)nn1Cc1ccccc1,"[-0.755182, 0.551855, -0.289036, 0.339488, -0.003745, -0.111473, -0.091713, -0.083877, -0.093987, -0.099774, -0.369804, -0.050548, -0.071603, 0.068697, -0.136116, -0.09679, -0.10295, -0.095995, -0.135873, 0.346753, 0.117378, 0.111184, 0.106981, 0.111641, 0.112954, 0.106044, 0.095229, 0.10428, 0.103383, 0.103733, 0.105849, 0.10302]"
BrC(C(=O)Nc1ccc(OC)cc1)CC,"[-0.153556, -0.03673, 0.533103, -0.556913, -0.442358, 0.176927, -0.144028, -0.232816, 0.261989, -0.21444, -0.12959, -0.204119, -0.147942, -0.098163, -0.328534, 0.10072, 0.316296, 0.12254, 0.121526, 0.110261, 0.096476, 0.09569, 0.134702, 0.120211, 0.096608, 0.088189, 0.105216, 0.09763, 0.111106]"
CCC=CCC(=O)N1CCC2(CC1)c1ccccc1[C@H](N)[C@H]2O,"[-0.323614, -0.075839, -0.10003, -0.107756, -0.255489, 0.510863, -0.581997, -0.176708, -0.015147, -0.193487, 0.069546, -0.179583, -0.023641, 0.007436, -0.129269, -0.09001, -0.10379, -0.142148, -0.012224, 0.107311, -0.711827, 0.153146, -0.554948, 0.095541, 0.097929, 0.098536, 0.07012, 0.069918, 0.097291, 0.101081, 0.108761, 0.118762, 0.065085, 0.086944, 0.08681, 0.083735, 0.089328, 0.094648, 0.061669, 0.056074, 0.090805, 0.097929, 0.099807, 0.102427, 0.064655, 0.288207, 0.287651, 0.039781, 0.375712]"
CC1CCN(CCCC2(S(=O)(=O)c3ccccc3)CCC2)CC1,"[-0.367984, 0.096362, -0.180857, -0.018868, -0.194469, -0.026796, -0.161792, -0.179206, 0.009443, 1.013532, -0.594602, -0.589235, -0.092646, -0.07646, -0.091052, -0.069128, -0.0916, -0.080867, -0.16102, -0.125287, -0.182687, -0.028272, -0.17941, 0.101436, 0.09843, 0.102126, 0.041371, 0.06847, 0.07368, 0.063305, 0.033307, 0.04248, 0.064073, 0.081492, 0.075388, 0.078353, 0.087441, 0.117153, 0.1147, 0.109778, 0.114925, 0.117, 0.095269, 0.096446, 0.085238, 0.079603, 0.091705, 0.094956, 0.050193, 0.040578, 0.073887, 0.080121]"
CC(C)NC(O)=CC1CCN(C(=O)c2cc3ccccc3[nH]2)CC1,"[-0.399271, 0.262348, -0.38925, -0.476846, 0.425045, -0.529041, -0.465789, 0.087679, -0.18579, -0.035178, -0.152964, 0.441372, -0.565415, 0.07806, -0.288028, 0.019875, -0.138141, -0.135745, -0.10229, -0.201937, 0.17146, -0.314189, -0.024246, -0.185314, 0.112695, 0.103296, 0.111188, 0.045356, 0.113455, 0.1128, 0.109225, 0.27941, 0.392179, 0.123706, 0.033511, 0.087243, 0.084776, 0.071555, 0.075729, 0.143764, 0.111014, 0.101573, 0.100808, 0.121159, 0.332708, 0.089065, 0.069986, 0.086764, 0.090628]"
FC(F)(F)COC(=O)CC1C(C/C=C/CC)C(=O)CC1,"[-0.239528, 0.755989, -0.249641, -0.252063, -0.14846, -0.276029, 0.627956, -0.510162, -0.3215, 0.025046, -0.130086, -0.127387, -0.134343, -0.113736, -0.074915, -0.320091, 0.499741, -0.484242, -0.272703, -0.148771, 0.140705, 0.133166, 0.137725, 0.130648, 0.061646, 0.092029, 0.08931, 0.085346, 0.093502, 0.090027, 0.067846, 0.074578, 0.09812, 0.097247, 0.097386, 0.121678, 0.121344, 0.081848, 0.080777]"
NC(=O)c1[nH]c2ccc(Cl)cc2c1P(=O)(O)c1ccccc1,"[-0.652779, 0.581613, -0.559455, 0.078001, -0.290373, 0.174708, -0.163902, -0.158432, 0.142355, -0.152058, -0.198738, 0.047931, -0.362585, 1.12941, -0.79764, -0.673615, -0.195661, -0.062513, -0.094347, -0.067901, -0.095423, -0.070287, 0.363175, 0.374931, 0.350095, 0.144857, 0.132485, 0.11594, 0.393475, 0.113819, 0.113128, 0.110171, 0.11535, 0.114263]"
Cc1oncc1C(=O)N1CCC(O)(CN2CCOCC2)C(C)(C)C1,"[-0.414875, 0.30705, -0.087401, -0.235236, 0.01053, -0.227666, 0.529781, -0.564774, -0.205563, -0.01268, -0.23748, 0.272594, -0.55865, -0.124637, -0.177632, -0.07318, 0.046639, -0.290119, 0.04513, -0.075146, 0.125539, -0.38434, -0.377831, -0.077909, 0.150138, 0.144344, 0.146313, 0.147678, 0.075956, 0.075981, 0.097832, 0.091761, 0.363904, 0.080741, 0.078601, 0.062526, 0.075963, 0.066304, 0.041586, 0.065901, 0.041189, 0.062387, 0.07366, 0.108225, 0.124012, 0.112624, 0.106884, 0.111862, 0.107509, 0.082105, 0.091871]"
CN1CCC(c2ccc(C3(C(=N)N)CC3)cc2)CC1,"[-0.223603, -0.193578, -0.028283, -0.186151, -0.000436, 0.075382, -0.146628, -0.149923, 0.052184, 0.012176, 0.510915, -0.768399, -0.710468, -0.227151, -0.246082, -0.130324, -0.152624, -0.188178, -0.028962, 0.072928, 0.096652, 0.095938, 0.066851, 0.057688, 0.074013, 0.082955, 0.056256, 0.102625, 0.105777, 0.303749, 0.332803, 0.322364, 0.117112, 0.111691, 0.115968, 0.120813, 0.108386, 0.104127, 0.074862, 0.082742, 0.066201, 0.057633]"
CN=C(C)Nc1cc(-c2ccccc2)nn1-c1ccccc1,"[-0.158717, -0.463541, 0.455793, -0.431893, -0.432612, 0.267711, -0.378484, 0.157717, 0.050116, -0.122662, -0.0977, -0.102685, -0.100025, -0.13254, -0.35241, 0.04769, 0.157393, -0.167652, -0.080764, -0.105126, -0.082941, -0.170867, 0.086141, 0.084474, 0.09247, 0.14331, 0.145156, 0.13791, 0.301413, 0.154667, 0.106157, 0.103991, 0.102806, 0.104229, 0.106654, 0.126426, 0.111455, 0.10403, 0.110077, 0.122833]"
CC1C(=O)N(C)c2ccc(C(N)COc3ccccc3)cc21,"[-0.32762, -0.078726, 0.484277, -0.538656, -0.115523, -0.205329, 0.119965, -0.190598, -0.135165, 0.007147, 0.138871, -0.712936, 0.016555, -0.257456, 0.268354, -0.227371, -0.060692, -0.145263, -0.066221, -0.219273, -0.171155, 0.00362, 0.110194, 0.105842, 0.113182, 0.107342, 0.122398, 0.106428, 0.108783, 0.115309, 0.10144, 0.062539, 0.292808, 0.282291, 0.069862, 0.075673, 0.110381, 0.098281, 0.098275, 0.097043, 0.121536, 0.113588]"
COc1cccc2c1OCC(c1nc(C(C)(C)NC(C)=O)no1)=C2,"[-0.133401, -0.191512, 0.151785, -0.212382, -0.103549, -0.149523, -0.016651, 0.132095, -0.212619, 0.050949, -0.065872, 0.362289, -0.468534, 0.266923, 0.314123, -0.412876, -0.413672, -0.48453, 0.650972, -0.476399, -0.60692, -0.271163, -0.088752, -0.083941, 0.11187, 0.098125, 0.098704, 0.122832, 0.111149, 0.115134, 0.095531, 0.073666, 0.126807, 0.129312, 0.128842, 0.130132, 0.129494, 0.125991, 0.291761, 0.154275, 0.151681, 0.138748, 0.129102]"
CCc1nc(CC)c2c(=O)n(-n3cnnc3)ccc2c1C(=O)OC,"[-0.320455, -0.150851, 0.282277, -0.366422, 0.298162, -0.152725, -0.320486, -0.203909, 0.469188, -0.507599, -0.041928, 0.056705, 0.064122, -0.250701, -0.250192, 0.066449, 0.019657, -0.233176, 0.156184, -0.227064, 0.592548, -0.516697, -0.250172, -0.13156, 0.102265, 0.101039, 0.10418, 0.090808, 0.101393, 0.106065, 0.106498, 0.099472, 0.103586, 0.098731, 0.1515, 0.151215, 0.135998, 0.139376, 0.10583, 0.106261, 0.114426]"
Oc1cc(Cl)cnc1I,"[-0.452438, 0.281291, -0.2154, 0.125076, -0.104943, 0.008752, -0.270845, 0.043016, -0.07868, 0.389972, 0.163068, 0.111131]"
CC(C)(C)N1CN2C(=O)N3CN(C(C)(C)C)CN4C(=O)N(C1)C2C34,"[-0.421824, 0.350176, -0.408136, -0.407977, -0.284407, 0.102214, -0.284472, 0.577963, -0.568887, -0.295697, 0.108513, -0.287402, 0.3512, -0.420066, -0.408634, -0.408299, 0.10865, -0.29524, 0.577555, -0.569928, -0.285692, 0.104809, 0.153213, 0.161682, 0.12369, 0.115778, 0.116437, 0.118512, 0.120451, 0.112187, 0.120074, 0.112512, 0.118736, 0.04941, 0.073011, 0.072845, 0.047859, 0.11562, 0.115805, 0.122904, 0.118561, 0.120426, 0.112493, 0.120766, 0.118029, 0.112345, 0.073006, 0.048939, 0.07243, 0.048675, 0.075293, 0.073891]"
O=C(OC)C(/C(=C(OC)\C=C\c1cc2c(cc1)OCO2)C)=C/OC,"[-0.568198, 0.563088, -0.236631, -0.123908, -0.219853, 0.033587, 0.158005, -0.234046, -0.128408, -0.177801, -0.110624, 0.09568, -0.250359, 0.158265, 0.151861, -0.202, -0.157681, -0.256513, 0.226261, -0.258231, -0.357266, 0.104704, -0.133988, -0.148968, 0.107746, 0.100622, 0.100144, 0.085939, 0.079212, 0.100284, 0.106177, 0.108844, 0.139078, 0.136594, 0.109635, 0.069639, 0.074867, 0.110085, 0.112813, 0.112742, 0.098387, 0.113754, 0.103111, 0.103349]"
COC(=O)c1cc2c(nc1SCC(=O)CC#N)CCC2,"[-0.12322, -0.250124, 0.586509, -0.520201, -0.148598, -0.100647, 0.018995, 0.24127, -0.378506, 0.183623, -0.05123, -0.28258, 0.539889, -0.435776, -0.30172, 0.354756, -0.464904, -0.199807, -0.108874, -0.156408, 0.108048, 0.112287, 0.10683, 0.132358, 0.137742, 0.140158, 0.169825, 0.168115, 0.100913, 0.099855, 0.074901, 0.073603, 0.086936, 0.085983]"
CCn1nccc1C(=O)N=c1sc2cccc(OC)c2n1C,"[-0.350762, -0.003555, 0.170877, -0.319609, -0.024192, -0.236036, -0.027571, 0.531653, -0.52635, -0.543083, 0.30899, 0.003182, -0.011658, -0.16046, -0.070049, -0.241291, 0.193348, -0.18595, -0.132658, 0.014194, 0.006134, -0.208559, 0.116064, 0.114396, 0.110357, 0.089139, 0.08736, 0.12192, 0.146412, 0.125228, 0.110905, 0.121729, 0.100579, 0.112592, 0.10002, 0.11976, 0.117424, 0.119518]"
O=C1NN=C(c2c(OC)ccnc2)C1=NNc1c(OC)cccc1,"[-0.560251, 0.472561, -0.282101, -0.265928, 0.113868, -0.11389, 0.275953, -0.188213, -0.135672, -0.289567, 0.119241, -0.405587, 0.077409, -0.066532, -0.072386, -0.095213, 0.07083, 0.180594, -0.201934, -0.127866, -0.226813, -0.081515, -0.121014, -0.162711, 0.347703, 0.117037, 0.108039, 0.108779, 0.143785, 0.096378, 0.086023, 0.271755, 0.115199, 0.104975, 0.106982, 0.129305, 0.116121, 0.117617, 0.117042]"
CC1CCCC(N2C(=O)c3ccccc3S2(=O)=O)C1C,"[-0.360513, 0.04481, -0.154835, -0.110146, -0.190724, 0.143406, -0.362198, 0.48793, -0.485825, -0.049057, -0.066904, -0.067592, -0.073828, -0.06362, -0.118985, 1.134603, -0.54343, -0.546258, -0.003681, -0.363001, 0.104606, 0.102039, 0.099318, 0.050594, 0.063885, 0.070002, 0.062881, 0.071681, 0.086, 0.092408, 0.061347, 0.124416, 0.119417, 0.122091, 0.131887, 0.062308, 0.107547, 0.10927, 0.108151]"
CN(C)C(=O)Cc1cccc(C(=O)c2ccccc2)c1N,"[-0.227968, -0.116166, -0.227716, 0.515791, -0.533569, -0.295087, 0.00436, -0.101259, -0.149812, -0.087163, -0.16835, 0.410359, -0.472872, -0.016777, -0.116047, -0.094096, -0.098726, -0.092539, -0.117511, 0.262045, -0.619002, 0.116123, 0.106593, 0.100535, 0.106463, 0.112381, 0.102336, 0.133399, 0.106902, 0.109141, 0.107379, 0.098564, 0.106803, 0.106839, 0.104892, 0.106417, 0.111517, 0.284403, 0.321419]"
O1[C@H](n2c3ncnc(N)c3nc2N=[N+]=[N-])[C@@H](O)[C@H](O)[C@H]1CO,"[-0.329142, 0.249701, -0.205934, 0.281158, -0.433255, 0.265264, -0.497343, 0.434952, -0.631342, -0.03558, -0.475381, 0.411765, -0.306205, 0.431046, -0.169972, 0.122607, -0.555693, 0.129667, -0.570678, 0.089855, 0.054064, -0.534323, 0.067592, 0.087991, 0.34994, 0.352665, 0.071983, 0.392831, 0.075405, 0.326238, 0.065047, 0.075469, 0.057482, 0.352125]"
NCC(=O)NC(CC1=CN=C2C=CC=CC12)C(=O)O,"[-0.670172, -0.070285, 0.540132, -0.575567, -0.441117, 0.033761, -0.209707, 0.033592, -0.050029, -0.389833, 0.258139, -0.187735, -0.058225, -0.127819, -0.087604, -0.089446, 0.642552, -0.535484, -0.534923, 0.289039, 0.294484, 0.098244, 0.102786, 0.305834, 0.084127, 0.110489, 0.107055, 0.113025, 0.126394, 0.110218, 0.11024, 0.10252, 0.134493, 0.430825]"
N#CCCN(c1ccccc1)c1ccc(CO)cc1,"[-0.482442, 0.340338, -0.186414, -0.014742, -0.225058, 0.168131, -0.170961, -0.083794, -0.106806, -0.078625, -0.167393, 0.182176, -0.208765, -0.122681, 0.039611, 0.086944, -0.548172, -0.139195, -0.188989, 0.12674, 0.137144, 0.070643, 0.09092, 0.119197, 0.106467, 0.107023, 0.10532, 0.121281, 0.112673, 0.11127, 0.047201, 0.051932, 0.37962, 0.109171, 0.110235]"
O=C1CN(C(=O)c2cc(Cl)c3c(c2)OCCO3)c2ncccc2N1,"[-0.546535, 0.563312, -0.151889, -0.206153, 0.507539, -0.498547, -0.029107, -0.194427, 0.07033, -0.094928, 0.083526, 0.166103, -0.21282, -0.22928, 0.017549, 0.015015, -0.219262, 0.240454, -0.354948, 0.073107, -0.143169, -0.141673, 0.121472, -0.40399, 0.115129, 0.124088, 0.13501, 0.148095, 0.081297, 0.097523, 0.102951, 0.085058, 0.089265, 0.122738, 0.129188, 0.337978]"
CC1CC(CN)(CCO)CC(C)N1C(=O)OC(C)(C)C,"[-0.397841, 0.192979, -0.23249, 0.137766, 0.013297, -0.665237, -0.23725, 0.133632, -0.564229, -0.243399, 0.190604, -0.390325, -0.293614, 0.665405, -0.600653, -0.352566, 0.452038, -0.423691, -0.438689, -0.439815, 0.10978, 0.116178, 0.111743, 0.038631, 0.085069, 0.09474, 0.039501, 0.063133, 0.281419, 0.27075, 0.070938, 0.077666, 0.032201, 0.061457, 0.36644, 0.080811, 0.088944, 0.062032, 0.116558, 0.113178, 0.108027, 0.120541, 0.120368, 0.120946, 0.123874, 0.126811, 0.120754, 0.120659, 0.123694, 0.127237]"
O=C1N(C)c2c(cccc2)/C1=C1/Nc2c(cccc2)C1,"[-0.564055, 0.462121, -0.108129, -0.199499, 0.121873, 0.002404, -0.141984, -0.139491, -0.099765, -0.203864, -0.28333, 0.284907, -0.324214, 0.179893, 0.02112, -0.139726, -0.131988, -0.084723, -0.208793, -0.23206, 0.104788, 0.105541, 0.119415, 0.100374, 0.101939, 0.099851, 0.116119, 0.319143, 0.11785, 0.102358, 0.104507, 0.129406, 0.134289, 0.133723]"
CCN(c1ccccc1)C(C)c1nc(CC(=O)O)cs1,"[-0.350517, 0.027407, -0.225372, 0.171946, -0.18814, -0.084184, -0.129727, -0.082072, -0.186315, 0.108757, -0.373507, 0.144176, -0.382561, 0.23747, -0.331428, 0.715281, -0.563628, -0.571789, -0.277078, 0.047918, 0.103974, 0.109303, 0.108873, 0.074234, 0.045927, 0.114561, 0.102592, 0.10135, 0.101458, 0.110343, 0.068535, 0.124362, 0.113344, 0.120693, 0.148056, 0.146842, 0.429507, 0.169409]"
CCCCC1(C)CN(C(CC)C(=O)O)c2ccc(C)cc2N1,"[-0.331433, -0.070264, -0.117638, -0.211457, 0.293122, -0.414459, -0.114299, -0.177718, -0.031553, -0.122921, -0.327635, 0.660413, -0.551002, -0.550189, 0.069269, -0.19823, -0.214846, 0.145449, -0.370459, -0.289996, 0.164673, -0.454866, 0.097451, 0.098808, 0.095683, 0.06141, 0.067976, 0.068143, 0.070544, 0.079747, 0.083969, 0.11894, 0.122207, 0.11362, 0.071971, 0.080274, 0.086706, 0.086111, 0.086524, 0.111264, 0.107423, 0.103573, 0.432414, 0.114722, 0.107136, 0.11457, 0.112383, 0.115111, 0.126849, 0.280511]"
CCCn1c(CC(=O)O)cc(=O)n2nc(CC)cc12,"[-0.326244, -0.103463, -0.036414, -0.078038, 0.269233, -0.352555, 0.721538, -0.56922, -0.541795, -0.426641, 0.521236, -0.571654, -0.000401, -0.399312, 0.2454, -0.128393, -0.315582, -0.403026, 0.228481, 0.108997, 0.107324, 0.106291, 0.080367, 0.081633, 0.099755, 0.084976, 0.150495, 0.165839, 0.440305, 0.167911, 0.097586, 0.092233, 0.102524, 0.103726, 0.106712, 0.170173]"
Cn1ccsc1=NC(=O)c1ccccc1S(C)(=O)=O,"[-0.215942, 0.01782, -0.037776, -0.245829, 0.078118, 0.306116, -0.564995, 0.561471, -0.521763, -0.011448, -0.10753, -0.064114, -0.091399, -0.080007, -0.128379, 1.147166, -0.524281, -0.606275, -0.585182, 0.116116, 0.122495, 0.127181, 0.134818, 0.174051, 0.124947, 0.114226, 0.115946, 0.122072, 0.176071, 0.184257, 0.162048]"
COC(=O)c1cc(Br)cc2c1cnn2C(C)=O,"[-0.127347, -0.24265, 0.569507, -0.506699, -0.053701, -0.148573, 0.129942, -0.107945, -0.199818, 0.135224, -0.02663, -0.001656, -0.233709, -0.029121, 0.593714, -0.482634, -0.487462, 0.106049, 0.113565, 0.105708, 0.131559, 0.131428, 0.140254, 0.164262, 0.163926, 0.162807]"
CC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O,"[-0.422957, 0.454253, -0.435269, -0.438934, -0.353581, 0.674116, -0.587509, -0.234155, -0.012639, -0.20827, 0.124829, -0.03432, 0.523942, -0.459118, -0.399182, 1.36946, -0.563724, -0.570999, -0.622426, 0.122621, 0.122926, 0.121281, 0.128939, 0.124679, 0.127944, 0.128395, 0.122462, 0.126051, 0.074013, 0.09578, 0.11252, 0.105309, 0.083608, 0.125986, 0.47397]"
O=C(O)c1ccc(Cl)c(C(O)(C(=O)O)C(F)(F)F)c1,"[-0.560595, 0.642119, -0.539511, -0.068029, -0.056707, -0.150686, 0.128438, -0.067662, -0.02735, 0.011753, -0.479426, 0.589882, -0.512223, -0.501821, 0.703271, -0.240705, -0.225827, -0.235222, -0.080588, 0.427871, 0.128373, 0.140128, 0.407479, 0.436406, 0.130631]"
Nc1ncnc2c1ncn2CC#CCOCP(=O)(O)O,"[-0.633334, 0.442733, -0.534221, 0.274309, -0.500809, 0.263838, -0.054767, -0.421582, 0.134557, -0.072323, 0.039924, -0.128906, -0.125846, 0.104212, -0.222089, -0.256462, 1.350387, -0.840398, -0.68828, -0.696636, 0.356718, 0.36358, 0.08191, 0.131896, 0.124174, 0.121563, 0.086018, 0.097281, 0.130153, 0.144539, 0.462686, 0.465173]"
Cc1cc(C)c(SC(C)C(=O)NC2CC2)c(C)c1,"[-0.376217, 0.180612, -0.239835, 0.14459, -0.384967, -0.076857, -0.100464, -0.054768, -0.346626, 0.545411, -0.565711, -0.443466, 0.140266, -0.255527, -0.273608, 0.145616, -0.377233, -0.246146, 0.117005, 0.120185, 0.119922, 0.113392, 0.120226, 0.116934, 0.119436, 0.087602, 0.116242, 0.115965, 0.118737, 0.314263, 0.062318, 0.123227, 0.120175, 0.123077, 0.115715, 0.121422, 0.117401, 0.110043, 0.11164]"
Cc1nn(CCC#N)c(C)c1Sc1ncccn1,"[-0.384125, 0.232813, -0.395858, 0.09968, -0.039469, -0.189531, 0.337665, -0.473735, 0.169531, -0.390279, -0.202731, -0.047019, 0.345504, -0.401228, 0.161716, -0.217611, 0.148457, -0.375337, 0.129396, 0.135253, 0.128686, 0.101761, 0.110698, 0.143191, 0.139379, 0.134381, 0.130624, 0.13867, 0.095396, 0.134481, 0.099642]"
FC(F)(F)c1nnc2n1N=C(c1ccc(Cl)s1)CS2,"[-0.224143, 0.749833, -0.241202, -0.241686, -0.001848, -0.210762, -0.267593, 0.159921, 0.115337, -0.267191, 0.24929, -0.070154, -0.099697, -0.178859, 0.070655, -0.036162, 0.09796, -0.217628, 0.03487, 0.134745, 0.150728, 0.150854, 0.142733]"
C[C@H]1CC=CC(=O)[C@@H]1C(=O)C[C@H]1CCCN1CCCO,"[-0.365304, 0.082722, -0.180817, 0.022404, -0.272643, 0.479049, -0.465423, -0.264346, 0.501964, -0.466034, -0.311277, 0.141269, -0.186069, -0.141896, -0.03562, -0.242963, -0.025364, -0.188252, 0.123242, -0.561424, 0.113381, 0.11321, 0.110807, 0.05634, 0.105309, 0.100172, 0.104682, 0.133699, 0.122146, 0.096935, 0.118288, 0.047804, 0.083956, 0.074558, 0.066939, 0.06977, 0.067785, 0.053761, 0.046593, 0.066602, 0.080874, 0.081795, 0.040098, 0.035334, 0.365944]"
NN=C(CC(=O)c1ccncc1)C(=O)c1ccncc1,"[-0.48102, -0.150121, 0.067128, -0.315799, 0.475605, -0.444471, 0.012052, -0.147075, 0.095601, -0.336701, 0.096953, -0.1645, 0.387295, -0.417568, -0.000128, -0.142555, 0.094367, -0.321082, 0.091722, -0.134019, 0.30674, 0.283916, 0.144682, 0.125887, 0.129028, 0.092862, 0.091914, 0.125393, 0.119386, 0.0947, 0.092641, 0.127167]"
S(=O)(=O)(Nc1c(Sc2ncsc2)cc2c(c1)CCC2=O)C,"[1.275197, -0.564344, -0.572663, -0.538978, 0.266978, -0.064001, -0.044584, 0.157625, -0.332298, 0.026479, 0.105593, -0.277289, -0.076666, -0.124059, 0.140668, -0.27442, -0.163614, -0.25817, 0.461244, -0.500386, -0.538877, 0.303208, 0.145082, 0.17106, 0.121039, 0.139046, 0.099152, 0.100723, 0.11835, 0.118992, 0.19694, 0.193874, 0.189101]"
CC(=O)N(O)C/C=C(/c1cccc([N+](=O)[O-])c1)P(=O)(O)O,"[-0.478957, 0.552669, -0.571408, -0.050844, -0.448432, -0.057485, -0.015396, -0.273164, 0.110483, -0.098961, -0.067059, -0.11503, 0.060104, 0.596416, -0.40899, -0.411101, -0.161251, 1.366324, -0.814898, -0.680129, -0.678673, 0.15869, 0.161875, 0.154798, 0.39051, 0.098427, 0.11968, 0.114209, 0.128513, 0.128944, 0.136236, 0.140863, 0.458366, 0.454672]"
CSc1sc2ccccc2[n+]1CCCS(=O)(=O)O,"[-0.365581, 0.126839, 0.057384, 0.169213, -0.018697, -0.103252, -0.070518, -0.057091, -0.157727, 0.124521, 0.023422, -0.034539, -0.131243, -0.304522, 1.310937, -0.599609, -0.599766, -0.637993, 0.188556, 0.163934, 0.160064, 0.143182, 0.130447, 0.130055, 0.138635, 0.10933, 0.117179, 0.094971, 0.105892, 0.157348, 0.155424, 0.473204]"
O=C(OC(C)(C)C)N[C@H](C(=O)C(=O)NC(C)C)CCCC,"[-0.614994, 0.737575, -0.381131, 0.458148, -0.426299, -0.437769, -0.441135, -0.49848, 0.076563, 0.339946, -0.412203, 0.431908, -0.55538, -0.403606, 0.26512, -0.395455, -0.39715, -0.173931, -0.126459, -0.071097, -0.331198, 0.121936, 0.125033, 0.122303, 0.123819, 0.121588, 0.129251, 0.124142, 0.12748, 0.12169, 0.317395, 0.086211, 0.314229, 0.058037, 0.114007, 0.118451, 0.121846, 0.115237, 0.117987, 0.121266, 0.093426, 0.094404, 0.077755, 0.063249, 0.062726, 0.066164, 0.099227, 0.10009, 0.098072]"
Clc1cc(CN2S(=O)(=O)CCOC[C@@H]2C(C)C)ccc1,"[-0.146929, 0.167638, -0.219318, 0.113333, -0.055306, -0.344289, 1.164916, -0.575283, -0.592247, -0.350109, 0.082337, -0.287951, 0.004482, 0.06276, 0.080563, -0.362655, -0.363043, -0.150004, -0.064489, -0.178355, 0.129461, 0.103821, 0.083181, 0.144883, 0.168182, 0.080295, 0.066152, 0.075065, 0.07415, 0.054371, 0.048092, 0.110033, 0.096998, 0.103546, 0.107004, 0.105117, 0.115426, 0.109875, 0.108034, 0.130264]"
CN1C(=O)C2C3CC4C(OC1(c1ccccc1)C24)C3=O,"[-0.200946, -0.235212, 0.513764, -0.502511, -0.161004, -0.089893, -0.183907, -0.05635, 0.06842, -0.357537, 0.306573, 0.007873, -0.124786, -0.098717, -0.097334, -0.097175, -0.114295, -0.131092, 0.415436, -0.434264, 0.089993, 0.116165, 0.109435, 0.101197, 0.108882, 0.106719, 0.099538, 0.095054, 0.087588, 0.107514, 0.104678, 0.104895, 0.106407, 0.116329, 0.118565]"
CC1NCCOC1C1CCN(C(=O)OC(C)(C)C)CC1,"[-0.39421, 0.133787, -0.47795, -0.025321, 0.037192, -0.286854, 0.113019, -0.009943, -0.176773, -0.006635, -0.216249, 0.659556, -0.615293, -0.358904, 0.454201, -0.436909, -0.43833, -0.424327, -0.008145, -0.181586, 0.111176, 0.111971, 0.110733, 0.047876, 0.254347, 0.074482, 0.045583, 0.07171, 0.048199, 0.025878, 0.055594, 0.077982, 0.081084, 0.085755, 0.058205, 0.119786, 0.127199, 0.12194, 0.122563, 0.121263, 0.128412, 0.1205, 0.119296, 0.120904, 0.063842, 0.06218, 0.088364, 0.08285]"
CNC(C(=O)O)c1cc(Br)cs1,"[-0.175396, -0.396511, -0.011482, 0.649924, -0.546428, -0.538893, -0.012748, -0.209051, 0.101753, -0.107967, -0.244636, 0.110809, 0.098147, 0.070261, 0.105869, 0.249315, 0.110348, 0.426705, 0.146072, 0.173911]"
O(c1ncnc2ncn([C@@H]3OCc4c(cccc4)OC3)c12)CC=C,"[-0.246072, 0.387978, -0.46631, 0.261361, -0.436439, 0.331373, -0.449675, 0.173735, -0.058532, 0.23767, -0.313707, 0.047336, -0.055415, 0.209152, -0.204622, -0.076188, -0.118147, -0.126543, -0.253657, -0.042941, -0.10664, 0.072145, -0.067054, -0.338981, 0.085698, 0.126929, 0.063893, 0.069669, 0.092592, 0.131558, 0.105575, 0.107787, 0.109231, 0.098318, 0.09158, 0.079162, 0.089409, 0.105217, 0.14328, 0.140273]"
O=C(CN(C1CC1)S(=O)(=O)c1ccccc1)N1CCNCC1,"[-0.566893, 0.473465, -0.138497, -0.302378, 0.098572, -0.240318, -0.252946, 1.105594, -0.558298, -0.56971, -0.104457, -0.078779, -0.089161, -0.068154, -0.090379, -0.078077, -0.156289, -0.062301, -0.010266, -0.438226, -0.004173, -0.050462, 0.11964, 0.096289, 0.073879, 0.121252, 0.120802, 0.119261, 0.111964, 0.123598, 0.115773, 0.111007, 0.115572, 0.118851, 0.071509, 0.096945, 0.069704, 0.058276, 0.242782, 0.066908, 0.07729, 0.071909, 0.07892]"
O=C1CC(c2ccc3c(c2)OCO3)c2c(n[nH]c2Nc2ccccc2)N1,"[-0.582995, 0.600999, -0.292518, 0.03103, 0.066639, -0.160953, -0.197021, 0.148688, 0.163735, -0.245787, -0.259224, 0.229427, -0.262833, -0.227124, 0.276529, -0.386644, -0.187497, 0.264774, -0.428912, 0.246414, -0.21012, -0.065486, -0.139229, -0.073742, -0.199479, -0.415588, 0.12772, 0.131146, 0.069655, 0.103772, 0.132695, 0.133883, 0.07011, 0.070612, 0.316625, 0.292114, 0.114888, 0.097434, 0.098918, 0.102077, 0.11198, 0.333291]"
ClC(CCN1CCN(Cc2ccccc2)CC1)c1ccccc1,"[-0.231884, 0.097628, -0.195161, -0.019135, -0.219521, -0.05439, -0.054615, -0.194597, -0.072884, 0.088063, -0.160221, -0.09531, -0.11479, -0.100636, -0.138335, -0.064329, -0.049777, 0.051676, -0.124524, -0.080973, -0.097357, -0.087395, -0.144176, 0.088941, 0.095302, 0.094728, 0.037221, 0.075101, 0.073365, 0.06886, 0.069377, 0.04783, 0.05314, 0.080743, 0.104277, 0.099169, 0.102186, 0.103393, 0.100641, 0.038936, 0.070229, 0.065949, 0.067112, 0.104332, 0.106235, 0.104064, 0.103351, 0.108159]"
CC(=O)c1c2cc(Br)ccc2nn1C,"[-0.452672, 0.491439, -0.493372, -0.10273, -0.016821, -0.174501, 0.116615, -0.133758, -0.140218, -0.118888, 0.139432, -0.342798, 0.262028, -0.255589, 0.144022, 0.146381, 0.153551, 0.119682, 0.1257, 0.130574, 0.134561, 0.134394, 0.132967]"
O=C1N[C@]2(C)[C@H]([C@H]3[C@@H]([C@]4(C)C(=CC(=O)CC4)CC3)CC2)C[C@@H]1C#N,"[-0.576369, 0.550561, -0.465755, 0.283187, -0.416697, -0.071049, -0.026688, -0.052507, 0.106677, -0.382297, 0.146136, -0.331153, 0.501589, -0.515633, -0.251282, -0.165269, -0.172816, -0.150602, -0.144254, -0.205022, -0.170546, -0.115927, 0.313567, -0.456164, 0.321271, 0.118177, 0.128429, 0.123819, 0.070931, 0.060497, 0.059173, 0.119722, 0.117561, 0.110688, 0.126916, 0.107617, 0.110938, 0.083537, 0.08162, 0.098328, 0.093487, 0.082413, 0.08024, 0.080527, 0.076684, 0.089418, 0.087002, 0.096747, 0.096758, 0.14581]"
O=C1c2c(C)c(CCO)c(C)cc2[C@@H](O)[C@]1(CO)C,"[-0.448288, 0.417553, -0.16346, 0.135823, -0.380286, -0.019309, -0.189432, 0.120085, -0.554155, 0.14134, -0.376051, -0.204957, 0.009801, 0.182167, -0.553959, -0.04502, 0.095566, -0.560112, -0.361925, 0.118442, 0.125468, 0.126655, 0.093228, 0.092631, 0.045118, 0.041203, 0.371631, 0.124763, 0.121721, 0.126327, 0.11813, 0.065067, 0.376904, 0.072737, 0.034118, 0.357773, 0.112941, 0.112729, 0.117033]"
NC(Cc1c(O)cccc1Br)C(=O)O,"[-0.680261, 0.074856, -0.182468, -0.054966, 0.288897, -0.483388, -0.261259, -0.046541, -0.188555, 0.085095, -0.121857, 0.624408, -0.560095, -0.552886, 0.291663, 0.288986, 0.084335, 0.106216, 0.092126, 0.410134, 0.128535, 0.113486, 0.12128, 0.42226]"
S1C(Nc2nc(C)ccc2)=NC(=O)C1Cc1ccccc1,"[-0.11132, 0.395908, -0.365925, 0.373615, -0.453427, 0.345697, -0.412023, -0.220438, -0.006253, -0.234755, -0.559397, 0.577234, -0.502358, -0.097319, -0.188134, 0.105828, -0.153983, -0.092667, -0.111351, -0.093036, -0.157042, 0.333721, 0.13049, 0.133764, 0.132397, 0.128526, 0.113666, 0.129695, 0.120915, 0.101499, 0.110044, 0.111849, 0.103514, 0.103788, 0.103849, 0.103428]"
COc1ccc2c(c1)C(N1CCOC(C(C)(C)C)C1)CN2,"[-0.12999, -0.225469, 0.235753, -0.238912, -0.185599, 0.162045, -0.012077, -0.242705, 0.07216, -0.237876, -0.074905, 0.042668, -0.304878, 0.125288, 0.216159, -0.380891, -0.382384, -0.386728, -0.099838, -0.032452, -0.413355, 0.091998, 0.106079, 0.091614, 0.117908, 0.120511, 0.1251, 0.040236, 0.065813, 0.084391, 0.047147, 0.072177, 0.03577, 0.107339, 0.109905, 0.101535, 0.108443, 0.103599, 0.103499, 0.106769, 0.106229, 0.110221, 0.077489, 0.059897, 0.055438, 0.078239, 0.266641]"
CC(C)C[C@@H](C(=O)O)N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C,"[-0.371516, 0.1347, -0.370657, -0.211874, 0.014727, 0.639935, -0.535714, -0.535686, -0.267071, 0.486453, -0.531947, 0.003249, -0.199143, 0.06756, -0.152824, -0.107524, -0.107991, -0.150534, 0.032494, -0.046652, -0.284539, 0.397368, -0.446672, -0.429811, 0.105377, 0.105402, 0.106863, 0.044247, 0.105834, 0.107368, 0.103436, 0.092687, 0.084625, 0.091775, 0.423782, 0.067851, 0.099133, 0.099523, 0.110151, 0.103371, 0.103672, 0.108402, 0.083736, 0.058555, 0.128459, 0.125542, 0.131813, 0.129251, 0.129687, 0.123126]"
CCN(C=Nc1ccn([C@@H]2CC[C@@H](CO)O2)c(=O)n1)CC,"[-0.348146, 0.022975, -0.069905, 0.247947, -0.507024, 0.466385, -0.344047, 0.097772, -0.175356, 0.294516, -0.206613, -0.194845, 0.170047, 0.044142, -0.546692, -0.34065, 0.629618, -0.624929, -0.597013, 0.012551, -0.356713, 0.115853, 0.105643, 0.115554, 0.073047, 0.076228, 0.080916, 0.141501, 0.115417, 0.055437, 0.112291, 0.100028, 0.092659, 0.091619, 0.042098, 0.079604, 0.056888, 0.366664, 0.081547, 0.076938, 0.11274, 0.11839, 0.114918]"
O=C(c1cc2c(s1)SCC2)N1CCN(C(=O)C2CCC2)CC1,"[-0.54641, 0.48447, -0.123023, -0.183011, 0.036102, -0.0865, 0.097497, -0.073612, -0.111391, -0.124372, -0.16073, -0.05047, -0.043627, -0.18409, 0.48022, -0.561184, -0.092207, -0.148978, -0.129299, -0.14824, -0.043686, -0.041193, 0.140686, 0.104034, 0.103688, 0.093537, 0.09133, 0.091388, 0.078119, 0.084224, 0.069911, 0.08049, 0.082575, 0.077185, 0.072882, 0.075365, 0.079836, 0.07654, 0.104118, 0.072753, 0.092854, 0.082217]"
C#CCn1c(=NC(=O)C2CCC2)sc2cc(OC)c(OC)cc12,"[-0.349182, 0.006776, 0.013164, -0.078356, 0.319674, -0.562473, 0.583161, -0.539032, -0.093722, -0.152443, -0.127168, -0.144237, -0.003203, -0.029568, -0.244012, 0.138644, -0.182963, -0.134445, 0.171787, -0.187826, -0.128466, -0.290328, 0.120636, 0.249189, 0.114761, 0.124308, 0.088917, 0.073801, 0.078937, 0.07175, 0.06815, 0.077369, 0.076148, 0.136516, 0.100102, 0.097297, 0.112096, 0.096759, 0.095698, 0.091828, 0.139957]"
Cc1cn([C@@H]2CC3(CCNCC3)OC[C@@]2(C)O)c(=O)[nH]c1=O,"[-0.341647, -0.079069, 0.019791, -0.164643, 0.040913, -0.277694, 0.314097, -0.254409, 0.033404, -0.446992, 0.01754, -0.241643, -0.327918, -0.010799, 0.312597, -0.440998, -0.58839, 0.634549, -0.585048, -0.475262, 0.537636, -0.54691, 0.12309, 0.121228, 0.121249, 0.118594, 0.085983, 0.110848, 0.088184, 0.096344, 0.080364, 0.064339, 0.061741, 0.233399, 0.062685, 0.057605, 0.09452, 0.096438, 0.057808, 0.100308, 0.122021, 0.113671, 0.138615, 0.368503, 0.353356]"
Cn1nc(N)c(I)c1COCCC(F)(F)F,"[-0.239726, 0.183108, -0.445219, 0.351724, -0.657213, -0.251135, -0.044103, 0.062816, 0.016532, -0.265534, 0.085667, -0.382955, 0.799046, -0.259869, -0.262069, -0.264772, 0.112988, 0.127841, 0.121202, 0.330487, 0.312773, 0.072662, 0.068434, 0.059664, 0.063517, 0.150866, 0.153267]"
Cc1cc(C)c2c(C(=O)C3CCNCC3)c(C)n(C)c2c1,"[-0.368549, 0.163345, -0.26206, 0.140148, -0.364116, -0.081005, -0.24124, 0.458592, -0.473609, -0.096452, -0.172506, 0.021347, -0.438702, 0.022277, -0.160635, 0.175372, -0.389361, -0.023038, -0.211688, 0.107459, -0.282641, 0.113413, 0.113878, 0.113008, 0.105763, 0.123511, 0.112968, 0.110313, 0.066643, 0.080396, 0.08403, 0.062, 0.029551, 0.241761, 0.033626, 0.063667, 0.085814, 0.081626, 0.141111, 0.130288, 0.126061, 0.126977, 0.110327, 0.106697, 0.113634]"
COC(=O)C(C)(C)C(C)(C)NC(=O)Nc1c(C)nn(C(C)C)c1C,"[-0.130031, -0.238586, 0.566451, -0.517169, 0.028149, -0.37808, -0.374804, 0.338368, -0.421111, -0.431291, -0.519951, 0.681645, -0.560029, -0.457308, -0.011, 0.169112, -0.367269, -0.418443, 0.077305, 0.200904, -0.389702, -0.395081, 0.078375, -0.368623, 0.103114, 0.102317, 0.110995, 0.115544, 0.113513, 0.122741, 0.111532, 0.11961, 0.117776, 0.118399, 0.127588, 0.119803, 0.118155, 0.130122, 0.116767, 0.282719, 0.293033, 0.125312, 0.123154, 0.11715, 0.065361, 0.118884, 0.11255, 0.120847, 0.122053, 0.118999, 0.11145, 0.127526, 0.124107, 0.127047]"
CCn1c(C2CC2)nc2cc(Br)sc12,"[-0.359847, 0.032348, -0.046695, 0.266792, -0.072553, -0.228373, -0.228102, -0.488531, 0.143849, -0.215301, 0.00114, -0.066388, 0.019881, -0.023069, 0.117036, 0.120963, 0.114991, 0.078643, 0.085214, 0.114909, 0.122903, 0.114528, 0.123799, 0.109332, 0.162529]"
CC1CC1n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc12,"[-0.339814, 0.011701, -0.291863, 0.027291, -0.017051, 0.065882, -0.289636, 0.672173, -0.559371, -0.580594, 0.404182, -0.511825, -0.10621, -0.198592, 0.187027, -0.136364, 0.099226, -0.136037, -0.055516, -0.010631, -0.424316, -0.017017, -0.062336, -0.279873, 0.151942, 0.102083, 0.115788, 0.114715, 0.092249, 0.133887, 0.135498, 0.089902, 0.121717, 0.417536, 0.147871, 0.068751, 0.069491, 0.066412, 0.07451, 0.236296, 0.063537, 0.074062, 0.088176, 0.066867, 0.118275]"
Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(F)c1,"[-0.652131, 0.356989, -0.248649, -0.065414, -0.186028, -0.016975, -0.511708, 0.72245, -0.218281, -0.23847, -0.229345, 0.708446, -0.226468, -0.231954, -0.233816, 0.301893, -0.144775, -0.371862, 0.334889, 0.344461, 0.123904, 0.1117, 0.412236, 0.158907]"
O=c1[nH]c(C)c(CC)cc1CCC1=NC2C(O1)CCCC2,"[-0.597863, 0.496557, -0.379583, 0.25001, -0.403026, -0.065499, -0.099552, -0.326405, -0.124781, -0.066516, -0.127585, -0.231655, 0.453086, -0.547339, 0.1165, 0.152418, -0.315186, -0.197615, -0.118222, -0.123596, -0.180645, 0.324364, 0.1346, 0.135771, 0.13401, 0.078944, 0.073919, 0.101991, 0.099431, 0.103819, 0.114808, 0.088075, 0.086043, 0.123279, 0.113454, 0.058155, 0.04482, 0.087683, 0.085718, 0.075108, 0.067556, 0.067419, 0.073571, 0.083916, 0.08004]"
CCc1ncc(C(=O)NCc2nn(C)c3cccc(Cl)c23)cn1,"[-0.306882, -0.178058, 0.432427, -0.409481, 0.155026, -0.152863, 0.517085, -0.55747, -0.411202, -0.008943, 0.123582, -0.347337, 0.15958, -0.241472, 0.102418, -0.186009, -0.063722, -0.19238, 0.137836, -0.092263, -0.137891, 0.13022, -0.409976, 0.108425, 0.104932, 0.106234, 0.098506, 0.099117, 0.104336, 0.284819, 0.107139, 0.092205, 0.137402, 0.118442, 0.1159, 0.121333, 0.114786, 0.127264, 0.096937]"
COC(=O)c1c(C)coc1COCc1ccccc1,"[-0.128441, -0.231608, 0.601283, -0.551805, -0.281267, 0.087709, -0.355769, -0.08222, -0.131951, 0.217955, -0.024413, -0.258518, 0.019769, 0.077647, -0.14285, -0.092447, -0.111241, -0.096399, -0.158017, 0.103548, 0.107947, 0.102812, 0.120674, 0.121018, 0.117778, 0.134412, 0.085369, 0.103046, 0.063052, 0.06175, 0.10889, 0.100277, 0.102364, 0.102043, 0.107603]"
Cc1cc(-c2nn(C)c(C)c2[N+](=NC#N)[O-])nn1C,"[-0.392615, 0.178451, -0.336032, 0.115714, 0.125083, -0.351829, 0.187903, -0.251383, 0.196741, -0.406824, -0.126406, 0.529032, -0.329435, 0.413678, -0.535447, -0.378677, -0.396812, 0.177368, -0.245798, 0.132255, 0.145414, 0.132753, 0.161675, 0.147427, 0.134979, 0.136964, 0.155917, 0.145402, 0.151049, 0.123335, 0.123912, 0.136205]"
O=C(OC(C)(C)C)NN1C(=O)[C@@H]2N(C(=O)C1)Cc1c(cccc1)C2,"[-0.540598, 0.708774, -0.357797, 0.455368, -0.426277, -0.440379, -0.442542, -0.399156, -0.028318, 0.435318, -0.518109, 0.021121, -0.191666, 0.503011, -0.541257, -0.187723, -0.055928, 0.027242, 0.063889, -0.147148, -0.106115, -0.102441, -0.14527, -0.213971, 0.12482, 0.124136, 0.123154, 0.130416, 0.124989, 0.127186, 0.12681, 0.129664, 0.125492, 0.298555, 0.099509, 0.121883, 0.132644, 0.107159, 0.085353, 0.108291, 0.105952, 0.106147, 0.112057, 0.104494, 0.111259]"
Nc1nn(-c2ccc(Cl)cc2Cl)nc1C(=O)O,"[-0.629105, 0.378033, -0.427003, 0.276145, 0.069119, -0.114355, -0.144088, 0.170423, -0.122152, -0.214707, 0.112715, -0.090943, -0.236017, -0.134616, 0.652057, -0.577751, -0.534513, 0.355488, 0.343511, 0.133748, 0.14269, 0.156407, 0.434913]"
O=C1c2c(cccc2)C(=O)C1=Cc1ccc(OC)cc1,"[-0.444048, 0.410653, -0.051102, -0.047594, -0.083622, -0.077031, -0.069916, -0.087017, 0.409391, -0.46573, -0.21278, -5e-05, 0.043975, -0.094249, -0.242807, 0.276846, -0.205306, -0.134123, -0.217424, -0.075891, 0.11918, 0.113164, 0.112094, 0.118442, 0.10593, 0.114972, 0.121791, 0.09895, 0.099808, 0.112155, 0.133606, 0.117732]"
Cc1cc(=[OH+])c(C(=O)O)cn1Nc1cccc(Cl)c1,"[-0.425145, 0.305436, -0.32132, 0.418125, -0.395669, -0.198164, 0.665047, -0.534769, -0.504919, 0.06397, 0.124471, -0.309836, 0.204081, -0.20376, -0.036158, -0.173703, 0.182925, -0.106202, -0.262129, 0.155237, 0.165592, 0.168214, 0.180598, 0.426289, 0.435655, 0.163712, 0.287682, 0.131211, 0.123712, 0.13529, 0.134527]"
COCc1c(C(=O)NCC(C)CC(C)O)sc2cccc(F)c12,"[-0.134512, -0.248421, 0.036364, 0.025379, -0.156432, 0.543892, -0.554334, -0.400991, -0.001934, 0.055909, -0.36599, -0.244216, 0.315373, -0.423475, -0.602392, 0.033263, 0.038488, -0.163969, -0.062878, -0.248257, 0.27853, -0.141745, -0.103769, 0.078772, 0.08083, 0.102218, 0.065136, 0.061813, 0.299691, 0.069488, 0.088801, 0.051025, 0.108481, 0.110711, 0.105905, 0.083077, 0.078484, 0.037883, 0.113911, 0.114203, 0.11706, 0.380221, 0.122863, 0.114105, 0.141438]"
COc1cc(OC)c(C2(CN)CC2C)cc1OC,"[-0.12935, -0.187674, 0.176802, -0.374652, 0.225284, -0.185378, -0.131562, -0.061423, 0.056135, 0.02545, -0.678626, -0.312494, 0.004245, -0.33575, -0.224655, 0.11004, -0.237056, -0.129893, 0.097686, 0.109681, 0.098529, 0.120858, 0.095489, 0.096476, 0.107644, 0.0636, 0.056282, 0.274172, 0.277605, 0.120806, 0.10754, 0.063013, 0.104391, 0.100145, 0.099367, 0.130389, 0.099997, 0.083976, 0.082909]"
COc1cc(-n2nc(C)n(C(F)F)c2=O)c(O)cc1Cl,"[-0.126179, -0.202965, 0.183091, -0.282995, 0.078617, -0.002238, -0.358753, 0.38656, -0.424976, -0.341635, 0.568258, -0.218074, -0.229529, 0.551809, -0.538442, 0.238529, -0.455019, -0.286816, 0.064423, -0.110448, 0.112815, 0.100594, 0.10052, 0.12606, 0.157491, 0.151253, 0.150292, 0.061885, 0.398178, 0.147693]"
C/C=C/C(=O)n1c(-c2ccc(S(=O)(=O)O)cc2)nc2ccccc12,"[-0.350639, 0.098882, -0.309231, 0.558592, -0.490377, -0.197652, 0.303685, 0.052981, -0.100852, -0.063721, -0.11455, 1.271275, -0.595583, -0.604621, -0.634053, -0.059912, -0.100619, -0.447074, 0.150175, -0.149942, -0.111395, -0.092526, -0.179778, 0.103841, 0.123204, 0.130197, 0.132379, 0.105357, 0.141258, 0.128686, 0.129787, 0.45422, 0.129996, 0.12777, 0.127376, 0.109823, 0.109563, 0.113476]"
CCn1cc(I)c(C2CC2)n1,"[-0.351125, 0.000324, 0.182662, -0.125303, -0.132755, -0.054409, 0.145862, -0.036899, -0.223161, -0.223712, -0.374933, 0.116584, 0.116382, 0.111774, 0.09029, 0.086983, 0.140082, 0.095852, 0.113273, 0.104043, 0.104644, 0.113543]"
CCN(C(=O)c1cc(=O)[nH]c(=O)[nH]1)C(C)(C)C(=O)O,"[-0.356137, 0.016033, -0.207663, 0.442022, -0.497532, 0.194199, -0.386346, 0.607385, -0.559116, -0.491104, 0.703577, -0.602709, -0.404602, 0.198322, -0.401201, -0.401908, 0.607098, -0.538079, -0.52397, 0.123728, 0.11428, 0.105386, 0.088257, 0.075784, 0.176331, 0.360136, 0.340266, 0.121013, 0.133961, 0.132187, 0.125565, 0.135068, 0.142067, 0.427704]"
CC1CCCN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)C1,"[-0.362538, 0.065301, -0.158624, -0.143597, -0.021364, -0.166665, 0.468023, -0.536463, -0.146292, -0.310007, 0.190431, -0.141346, -0.093675, -0.107807, -0.09866, -0.177519, 1.179218, -0.576598, -0.557186, -0.217661, -0.209823, -0.213007, -0.055045, 0.104135, 0.104732, 0.106074, 0.051503, 0.0745, 0.06967, 0.078306, 0.086604, 0.070588, 0.064267, 0.113849, 0.103184, 0.12194, 0.105483, 0.099427, 0.103806, 0.121496, 0.114364, 0.114167, 0.09752, 0.11548, 0.11927, 0.096067, 0.087905, 0.066565]"
COCc1nc2c(N3CC(N)C3)cccc2s1,"[-0.130232, -0.240738, 0.012421, 0.179928, -0.363116, 0.082067, 0.13409, -0.149505, -0.085595, 0.190584, -0.72561, -0.109238, -0.229182, -0.07798, -0.185818, 0.001739, -0.029533, 0.083088, 0.082158, 0.10517, 0.080932, 0.083543, 0.080932, 0.082733, 0.052204, 0.292311, 0.293359, 0.076098, 0.077026, 0.110889, 0.107944, 0.117332]"
[O-][N+](=O)c1c(-n2nnc3c(cccc3)c2=N)cccc1,"[-0.388008, 0.591234, -0.371137, -0.006798, 0.13131, -0.029498, -0.040855, -0.237647, 0.167186, -0.066127, -0.091242, -0.081588, -0.067254, -0.137027, 0.377965, -0.697094, -0.146939, -0.037696, -0.079347, -0.096877, 0.115095, 0.115422, 0.11609, 0.127287, 0.317491, 0.138384, 0.119954, 0.12209, 0.135624]"
Nc1cc(CC(=O)O)cc(I)n1,"[-0.663725, 0.486259, -0.354494, 0.194129, -0.345407, 0.694795, -0.544179, -0.530769, -0.283871, 0.246836, -0.109702, -0.450746, 0.347381, 0.34359, 0.144157, 0.151854, 0.148676, 0.385545, 0.139672]"
Cc1cc(C(=O)c2sc3ncccc3c2N)c(C)n1C1CC1,"[-0.382809, 0.174049, -0.306203, -0.176653, 0.435112, -0.507335, -0.253495, -0.003737, 0.164158, -0.355194, 0.109716, -0.168833, -0.048995, -0.080279, 0.276095, -0.604921, 0.176431, -0.391394, -0.090875, 0.099323, -0.24977, -0.246806, 0.133515, 0.119714, 0.115483, 0.129268, 0.091825, 0.12298, 0.114644, 0.329034, 0.329478, 0.12463, 0.119298, 0.132598, 0.07378, 0.128429, 0.121754, 0.12137, 0.124615]"
CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(F)cc2F)cc1,"[-0.495151, 0.636973, -0.526128, -0.444799, 0.279883, -0.196419, -0.0527, -0.145863, 1.138791, -0.563981, -0.582281, -0.447178, -0.239098, 0.053943, -0.132085, -0.237055, 0.317542, -0.165894, -0.358141, 0.256835, -0.141381, -0.05498, -0.186708, 0.153357, 0.153901, 0.153808, 0.317483, 0.128644, 0.119031, 0.303214, 0.251032, 0.128489, 0.144206, 0.169277, 0.125733, 0.137698]"
COc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@]314,"[-0.130792, -0.19775, 0.146864, -0.235427, -0.168317, 0.070249, -0.123313, 0.116097, -0.246365, 0.092762, 0.160588, -0.307495, 0.686578, -0.490824, -0.560715, -0.192701, -0.080866, -0.060136, 0.103069, -0.213845, -0.206277, -0.227185, -0.020748, -0.185468, 0.066401, 0.091204, 0.107708, 0.092939, 0.115185, 0.103381, 0.071529, 0.071932, 0.147395, 0.152678, 0.161887, 0.11087, 0.108569, 0.085507, 0.039421, 0.091934, 0.090109, 0.104062, 0.075612, 0.093005, 0.039902, 0.077329, 0.085179, 0.088278]"
n1cc(-c2cc(C3(C)N=C(N)C(C)=N3)ccc2)ccc1,"[-0.345654, 0.050302, 0.018257, 0.061948, -0.175907, 0.051068, 0.371173, -0.398934, -0.553067, 0.365015, -0.654057, 0.250463, -0.39347, -0.433782, -0.131495, -0.088323, -0.150795, -0.090044, -0.14403, 0.083674, 0.092227, 0.104789, 0.125627, 0.125533, 0.12873, 0.341935, 0.338913, 0.139053, 0.139466, 0.13775, 0.106271, 0.10365, 0.106333, 0.115473, 0.119093, 0.082814]"
Cc1nc(C(N)=NC(=O)c2ccc(OC(F)(F)F)cc2)cs1,"[-0.395156, 0.274343, -0.392454, 0.093162, 0.477865, -0.592512, -0.601264, 0.556416, -0.558358, -0.067627, -0.054393, -0.23735, 0.304249, -0.387593, 0.970807, -0.257007, -0.253765, -0.257766, -0.201123, -0.068371, -0.202132, 0.058029, 0.148624, 0.143195, 0.143466, 0.332643, 0.345855, 0.11797, 0.135757, 0.141754, 0.111492, 0.171244]"
Clc1cc2c(cc1)NC(NC)=C[N+]([O-])=C2c1ccccc1,"[-0.141731, 0.145912, -0.179262, -0.025929, 0.185408, -0.17596, -0.148409, -0.441633, 0.359396, -0.349805, -0.163682, -0.360266, 0.365212, -0.502028, -0.005203, 0.046898, -0.129506, -0.09801, -0.102112, -0.100407, -0.118164, 0.12585, 0.126345, 0.128374, 0.297145, 0.287987, 0.114666, 0.094995, 0.102737, 0.130643, 0.106025, 0.103524, 0.102181, 0.104649, 0.114159]"
CC1CC(C)(C)CC(O)(CC(=O)OC(C)(C)C)C1,"[-0.363811, 0.100322, -0.216651, 0.239961, -0.384173, -0.38906, -0.263347, 0.385053, -0.600051, -0.409874, 0.654342, -0.527475, -0.335642, 0.449477, -0.425291, -0.440372, -0.437889, -0.267928, 0.098277, 0.105795, 0.100386, 0.042336, 0.077092, 0.072506, 0.0989, 0.106736, 0.105449, 0.105675, 0.10357, 0.100796, 0.099155, 0.084583, 0.359448, 0.124803, 0.143053, 0.123151, 0.123208, 0.122845, 0.12127, 0.12687, 0.129605, 0.127387, 0.126901, 0.124133, 0.097225, 0.081253]"
O=[n+]1c(CCN2CCOCC2)nn(O)c2ccccc12,"[-0.329426, 0.27164, 0.261258, -0.259836, -0.025825, -0.195761, -0.082276, 0.041896, -0.299994, 0.048143, -0.074941, -0.245004, 0.362647, -0.374393, 0.077332, -0.146005, -0.030738, -0.039162, -0.132876, 0.072226, 0.134973, 0.145643, 0.05089, 0.081244, 0.06765, 0.095945, 0.072208, 0.042016, 0.076499, 0.052389, 0.077217, 0.060636, 0.474596, 0.178487, 0.156113, 0.162746, 0.171843]"
CC(OCC1CCCO1)C(=O)Nc1c(O)cccc1F,"[-0.383206, 0.113919, -0.273424, -0.011739, 0.171657, -0.186578, -0.152933, 0.075398, -0.341432, 0.508409, -0.528883, -0.425882, -0.050471, 0.271028, -0.4705, -0.240267, -0.034309, -0.270844, 0.245933, -0.14113, 0.111087, 0.130993, 0.132939, 0.053114, 0.065161, 0.066696, 0.050043, 0.081431, 0.089998, 0.071847, 0.078175, 0.0489, 0.036779, 0.31869, 0.391371, 0.138618, 0.11583, 0.143582]"
COc1cc2c(c(O)c1Br)CC(C)C2,"[-0.126271, -0.199193, 0.239315, -0.329301, 0.106653, -0.087082, 0.253539, -0.464839, -0.170809, -0.093804, -0.168179, 0.102147, -0.371304, -0.196517, 0.110426, 0.09966, 0.097541, 0.127326, 0.383167, 0.079704, 0.082103, 0.042968, 0.105244, 0.102827, 0.10159, 0.084682, 0.088408]"
CS(=O)(=O)c1nncc(N)c1Nc1ccccc1,"[-0.522259, 1.150226, -0.604048, -0.570555, -0.064368, -0.204014, -0.164876, -0.061299, 0.238669, -0.5954, 0.101302, -0.415501, 0.227764, -0.20862, -0.074897, -0.142708, -0.073528, -0.217546, 0.187627, 0.172584, 0.194761, 0.121968, 0.333786, 0.347625, 0.298035, 0.126079, 0.105977, 0.102098, 0.106777, 0.10434]"
Cc1ccc2c(c1)=C1CCCC(N3CCOCC3)C1N=2,"[-0.375836, 0.145887, -0.116185, -0.162236, 0.23488, -0.059427, -0.191495, 0.057181, -0.16061, -0.120097, -0.186131, 0.094324, -0.233067, -0.07619, 0.041903, -0.298698, 0.042224, -0.075453, 0.050223, -0.475979, 0.118396, 0.119003, 0.118899, 0.109164, 0.119156, 0.106494, 0.09416, 0.088128, 0.068659, 0.078093, 0.083638, 0.079816, 0.063183, 0.084427, 0.052476, 0.051281, 0.071358, 0.072745, 0.051792, 0.056536, 0.076806, 0.100574]"
COc1ccc2ccccc2c1-c1nnc(CN)o1,"[-0.136359, -0.198145, 0.258088, -0.218671, -0.091083, 0.042152, -0.141559, -0.112687, -0.086128, -0.1568, 0.070902, -0.208874, 0.371963, -0.323549, -0.348898, 0.361363, -0.028112, -0.677798, -0.232825, 0.107955, 0.117581, 0.108066, 0.132476, 0.126164, 0.117089, 0.109044, 0.113749, 0.106847, 0.111778, 0.109931, 0.293588, 0.302751]"
S(=O)(=O)([C@@](C(=O)NO)(CCn1c(=O)cc(C)cc1)C)C,"[1.121611, -0.571404, -0.58546, -0.060973, 0.50413, -0.501115, -0.269023, -0.389777, -0.17894, -0.033916, -0.075203, 0.49009, -0.582563, -0.354131, 0.237226, -0.37776, -0.28509, 0.041989, -0.386268, -0.521187, 0.298275, 0.376882, 0.111765, 0.099305, 0.094994, 0.088882, 0.139905, 0.124345, 0.128783, 0.127974, 0.128179, 0.116498, 0.140916, 0.13644, 0.113082, 0.177508, 0.181692, 0.192338]"
O=C1c2nc(C)c(C)nc2C(=O)C2=C1C1C=CC2CC1,"[-0.414836, 0.377316, 0.064448, -0.319607, 0.244323, -0.404535, 0.242067, -0.400178, -0.318505, 0.059507, 0.379758, -0.4153, -0.051202, -0.045351, 0.015017, -0.146379, -0.145363, 0.017351, -0.148094, -0.146258, 0.138275, 0.137943, 0.137267, 0.136475, 0.136278, 0.137386, 0.082889, 0.117217, 0.115445, 0.083586, 0.084951, 0.0823, 0.084537, 0.081271]"
CC1(C)CCC(=O)NC1CC(=O)CC1NC(=O)CCC1(C)C,"[-0.383307, 0.173464, -0.387181, -0.166921, -0.25853, 0.584041, -0.635437, -0.445834, 0.133613, -0.318945, 0.515445, -0.460186, -0.31995, 0.131013, -0.45095, 0.590827, -0.621211, -0.256071, -0.157221, 0.16615, -0.38509, -0.38813, 0.114414, 0.115021, 0.103561, 0.110739, 0.109074, 0.119369, 0.083871, 0.084179, 0.116321, 0.121695, 0.308847, 0.045285, 0.115179, 0.136192, 0.120527, 0.128519, 0.047326, 0.300802, 0.115847, 0.116743, 0.082735, 0.080827, 0.110401, 0.114647, 0.104952, 0.105033, 0.117287, 0.111016]"
O=C(n1ccnc1)C(F)(F)C(F)(F)C(F)(F)F,"[-0.39499, 0.406513, -0.06438, -0.088086, -0.009943, -0.352236, 0.124535, 0.317791, -0.163026, -0.163525, 0.238825, -0.146495, -0.146254, 0.648321, -0.200128, -0.208558, -0.207767, 0.149915, 0.134453, 0.125037]"
COC1OC2COC(c3ccccc3)OC2C(N)C1N,"[-0.12483, -0.304114, 0.309485, -0.33921, 0.109966, 0.023725, -0.327156, 0.332126, -0.007519, -0.13435, -0.098528, -0.10347, -0.096921, -0.113932, -0.347408, 0.087602, 0.119776, -0.696422, 0.052379, -0.697702, 0.105029, 0.086219, 0.073477, 0.040776, 0.036423, 0.068571, 0.083663, 0.032919, 0.106017, 0.103646, 0.103258, 0.105771, 0.099277, 0.04485, 0.078975, 0.290172, 0.289894, 0.046161, 0.291921, 0.269487]"
O=C(OC(C)(C)C)NN(c1ncnc(C#N)c1)CC(C)C,"[-0.537136, 0.713079, -0.362994, 0.454367, -0.44003, -0.440919, -0.42459, -0.412434, 0.020494, 0.345088, -0.433444, 0.290355, -0.419151, 0.258842, 0.265052, -0.395783, -0.284201, -0.085008, 0.091625, -0.366105, -0.366311, 0.129857, 0.126257, 0.125075, 0.126639, 0.128979, 0.124578, 0.122919, 0.122444, 0.125029, 0.291526, 0.090708, 0.145257, 0.079788, 0.094089, 0.062016, 0.103914, 0.113531, 0.100322, 0.108784, 0.103548, 0.103944]"
COc1ccccc1CC(=O)C(O)(C(F)(F)F)C(F)(F)F,"[-0.131192, -0.212639, 0.210265, -0.234072, -0.07235, -0.12756, -0.126052, 0.008023, -0.293869, 0.444137, -0.380852, -0.150414, -0.467603, 0.735088, -0.221089, -0.231633, -0.220715, 0.73078, -0.235883, -0.228856, -0.225155, 0.112214, 0.103339, 0.101628, 0.118135, 0.109162, 0.105578, 0.113504, 0.121758, 0.153383, 0.39294]"
Clc1c(C)cc(S(=O)(=O)N)c(SC(C(=O)NN)C)c1,"[-0.091926, 0.111618, 0.1226, -0.372626, -0.124652, -0.136726, 1.226414, -0.568824, -0.594903, -0.784166, 0.066324, -0.111024, -0.045964, 0.491923, -0.545165, -0.269089, -0.510581, -0.342113, -0.162335, 0.132309, 0.127753, 0.127453, 0.11506, 0.354402, 0.361373, 0.097368, 0.272139, 0.276489, 0.273624, 0.12487, 0.115288, 0.123681, 0.139406]"
O=C(O)C1CN(Cc2ccccc2CP(=O)(O)O)CCN1,"[-0.604743, 0.636986, -0.535278, 0.004701, -0.090787, -0.176886, -0.069224, 0.03074, -0.133946, -0.101849, -0.104042, -0.153363, 0.090919, -0.468577, 1.394303, -0.835178, -0.681907, -0.700482, -0.056341, -0.00159, -0.452773, 0.328222, 0.09486, 0.082692, 0.099848, 0.073601, 0.095074, 0.10086, 0.112278, 0.109754, 0.115831, 0.166137, 0.164825, 0.456317, 0.454231, 0.08069, 0.054408, 0.05421, 0.086, 0.27948]"
COC(C)(C)c1noc(C(=O)c2c(C)nn(-c3ccccc3)c2C)n1,"[-0.119227, -0.291465, 0.322127, -0.424825, -0.429719, 0.257998, -0.244695, -0.080928, 0.299266, 0.394964, -0.430456, -0.287702, 0.261107, -0.393334, -0.361598, 0.082903, 0.149086, -0.160129, -0.07519, -0.099836, -0.0806, -0.17046, 0.240249, -0.406412, -0.444239, 0.082766, 0.104138, 0.081771, 0.130432, 0.127952, 0.131302, 0.133953, 0.129001, 0.139584, 0.135808, 0.134797, 0.141256, 0.12514, 0.113031, 0.109677, 0.111929, 0.127636, 0.149617, 0.148364, 0.134962]"
S1C(N)=N[C@]2(c3c(F)cc(F)cc3)[C@H](C1)C[C@H](CF)OC2,"[-0.160321, 0.41098, -0.667592, -0.511998, 0.204633, -0.110397, 0.2934, -0.142112, -0.363809, 0.32852, -0.161542, -0.260591, -0.080657, -0.025067, -0.153289, -0.226253, 0.160653, 0.05051, -0.196138, -0.287377, 0.002103, 0.331071, 0.337863, 0.174235, 0.142789, 0.115189, 0.068805, 0.116988, 0.103833, 0.09561, 0.087513, 0.044163, 0.068862, 0.06262, 0.092333, 0.05447]"
O=CC1=CC=C2C3=C(C(C)C)C[C@@H](O)[C@]3(C)CC[C@@]2(C)[C@@H](O)C1,"[-0.451765, 0.301585, -0.025531, -0.062314, -0.162167, 0.072429, -0.079273, 0.033466, 0.094429, -0.360982, -0.356711, -0.248266, 0.217003, -0.554692, 0.105685, -0.357984, -0.178334, -0.166403, 0.095261, -0.373253, 0.216096, -0.566564, -0.244892, 0.03797, 0.105073, 0.101592, 0.042279, 0.105527, 0.104079, 0.102326, 0.103877, 0.10148, 0.10544, 0.08629, 0.091341, 0.023138, 0.369535, 0.107246, 0.109151, 0.097714, 0.083038, 0.07304, 0.073163, 0.093721, 0.111746, 0.116265, 0.105105, 0.026853, 0.383293, 0.099169, 0.093727]"
COC(=O)C(N)(Cc1ccc(O)cc1)C(F)(F)F,"[-0.126228, -0.23157, 0.550856, -0.491192, 0.012721, -0.685103, -0.238315, 0.064383, -0.122289, -0.219256, 0.326316, -0.514256, -0.255088, -0.10254, 0.730009, -0.239296, -0.248442, -0.240553, 0.108998, 0.113518, 0.115523, 0.303191, 0.304924, 0.106468, 0.109926, 0.099128, 0.131177, 0.406962, 0.126376, 0.103653]"
FC(F)(F)c1cc(-c2ccccc2)nc2nnnn12,"[-0.223827, 0.744182, -0.229919, -0.229543, 0.025504, -0.204693, 0.288042, 0.01346, -0.122501, -0.091416, -0.075609, -0.089777, -0.104908, -0.37403, 0.397787, -0.336165, -0.028971, -0.151801, 0.065402, 0.157222, 0.115582, 0.112814, 0.111277, 0.115123, 0.116762]"
S1C2=NC(=O)C(=C/c3c4c([nH]c3)cccc4)/C(=N/[H])N2N=C1C(C)C,"[0.023392, 0.300937, -0.52678, 0.556769, -0.519452, -0.208836, -0.001173, -0.056754, -0.027785, 0.160706, -0.269628, 0.039462, -0.196885, -0.100914, -0.123561, -0.128994, 0.405263, -0.629903, 0.311561, -0.02282, -0.264375, 0.148844, 0.077467, -0.361659, -0.361981, 0.110154, 0.320094, 0.115118, 0.12396, 0.105125, 0.105622, 0.114791, 0.086296, 0.114778, 0.121592, 0.111357, 0.112227, 0.114157, 0.121831]"
COc1cc(I)c(CC#N)cc1OC,"[-0.129574, -0.185503, 0.172725, -0.254675, 0.003473, -0.081616, 0.075072, -0.193027, 0.329868, -0.476121, -0.271989, 0.166381, -0.186536, -0.133475, 0.113537, 0.100405, 0.101075, 0.127355, 0.146673, 0.135403, 0.126485, 0.099297, 0.100418, 0.114349]"
COC(=O)Cn1c(=NC(=O)C2CC2)sc2cccc(OC)c12,"[-0.123264, -0.254895, 0.594922, -0.514793, -0.176651, -0.062632, 0.332461, -0.560207, 0.589749, -0.541727, -0.140783, -0.209755, -0.205372, 0.009401, -0.007626, -0.157102, -0.069847, -0.242185, 0.195098, -0.188888, -0.131144, 0.028184, 0.106525, 0.1115, 0.102973, 0.134601, 0.132752, 0.104081, 0.114462, 0.118117, 0.11917, 0.115093, 0.124614, 0.110132, 0.125921, 0.103073, 0.112258, 0.101785]"
O=C(NCc1ccccc1)C(N(N)c1ccccc1)NC(=O)C,"[-0.523032, 0.480512, -0.39844, -0.006369, 0.073841, -0.13788, -0.08247, -0.111773, -0.099686, -0.155965, 0.10787, -0.09579, -0.567102, 0.140742, -0.17861, -0.08396, -0.116732, -0.077311, -0.167103, -0.457359, 0.638581, -0.582, -0.476157, 0.293679, 0.084794, 0.083024, 0.106159, 0.096718, 0.100337, 0.101305, 0.103244, 0.074652, 0.287473, 0.266237, 0.115019, 0.101636, 0.099742, 0.100621, 0.115352, 0.298675, 0.150137, 0.151209, 0.146178]"
CCOc1cc(CC#N)cc(C(N)C(F)(F)F)c1O,"[-0.377871, 0.12211, -0.260377, 0.151347, -0.26752, 0.10975, -0.198331, 0.339719, -0.483991, -0.217563, -0.053569, 0.000194, -0.683012, 0.729325, -0.256008, -0.240455, -0.256207, 0.175214, -0.466611, 0.112166, 0.126178, 0.119441, 0.061231, 0.072413, 0.127134, 0.144327, 0.141246, 0.112876, 0.113835, 0.30721, 0.299852, 0.395947]"
CSc1c(Cl)nc(N2CCOCC2)nc1N1CCN(C)CC1,"[-0.343986, -0.039829, -0.225671, 0.327404, -0.123221, -0.505475, 0.491074, -0.158323, -0.070465, 0.03732, -0.298861, 0.036714, -0.071421, -0.508767, 0.36513, -0.171008, -0.052229, -0.053976, -0.182103, -0.226325, -0.058615, -0.041263, 0.129815, 0.14666, 0.125706, 0.096466, 0.083019, 0.052787, 0.07938, 0.082244, 0.058005, 0.083749, 0.098264, 0.066684, 0.074935, 0.084421, 0.054144, 0.097269, 0.097928, 0.074539, 0.051296, 0.077066, 0.085824, 0.073698]"
OC(c1ccccc1)C(F)(F)c1cnc2ccccn12,"[-0.514631, 0.074439, 0.03278, -0.137943, -0.086727, -0.099146, -0.090606, -0.134998, 0.448562, -0.229457, -0.231023, -0.129839, 0.013485, -0.464355, 0.288245, -0.18587, -0.071156, -0.162899, 0.002102, 0.044515, 0.372384, 0.091637, 0.101935, 0.106249, 0.105134, 0.106716, 0.112946, 0.129006, 0.142347, 0.118917, 0.129498, 0.117751]"
N#Cc1cccc2nc(Cc3ccccc3F)nn12,"[-0.382895, 0.253875, 0.118455, -0.154895, -0.052171, -0.157482, 0.285187, -0.50368, 0.372852, -0.228015, -0.005249, -0.116071, -0.122725, -0.068809, -0.231236, 0.241816, -0.155203, -0.372448, 0.125741, 0.14907, 0.130104, 0.151786, 0.125022, 0.131957, 0.10936, 0.108751, 0.106223, 0.140681]"
Fc1c(F)c(-c2c(OCC=O)cccc2)ccc1F,"[-0.104552, 0.055886, 0.153163, -0.117431, -0.038155, -0.034447, 0.22336, -0.233628, -0.038546, 0.367612, -0.420589, -0.240658, -0.066606, -0.130606, -0.113407, -0.091423, -0.229097, 0.200522, -0.131169, 0.102698, 0.104835, 0.057837, 0.122135, 0.108691, 0.107458, 0.111363, 0.124384, 0.150369]"
O=C(O)c1c(Br)c2n(c1C1CC1)CCC2,"[-0.571326, 0.662989, -0.548147, -0.255684, -0.044621, -0.097237, 0.070713, -0.0265, 0.132401, -0.055315, -0.208546, -0.240646, -0.014927, -0.129576, -0.16245, 0.412762, 0.092916, 0.118639, 0.114426, 0.112469, 0.111192, 0.082263, 0.07982, 0.087368, 0.086593, 0.095229, 0.095193]"
Clc1cc(S(=O)(=O)NC(=NCC)N2N=C[C@@H](C)C2)ccc1,"[-0.123732, 0.163376, -0.145063, -0.090275, 1.194728, -0.564519, -0.547333, -0.588655, 0.456682, -0.452971, 0.091625, -0.351575, -0.0932, -0.260438, 0.027422, 0.048883, -0.358732, -0.07553, -0.089229, -0.058502, -0.133799, 0.141681, 0.319726, 0.042037, 0.057068, 0.108571, 0.10898, 0.100862, 0.111545, 0.073084, 0.112724, 0.112766, 0.110617, 0.080392, 0.091, 0.127736, 0.118635, 0.133411]"
CN1C(=O)SC(Nc2ccccc2C(=O)O)C1=O,"[-0.199967, -0.152922, 0.457153, -0.456454, -0.124034, 0.035479, -0.369181, 0.258139, -0.219057, -0.037946, -0.148081, -0.064104, -0.197409, 0.652482, -0.560329, -0.540032, 0.479535, -0.469621, 0.126151, 0.130182, 0.120962, 0.118187, 0.281303, 0.118911, 0.111259, 0.109415, 0.117164, 0.422813]"
Nc1nc2c(C(=O)O)cc(NCc3ccccc3)cn2n1,"[-0.685597, 0.539605, -0.580692, 0.251806, -0.130457, 0.690844, -0.547455, -0.54763, -0.170088, 0.175459, -0.402462, -0.027372, 0.068153, -0.154209, -0.095531, -0.107718, -0.09011, -0.144745, -0.12856, 0.190332, -0.483063, 0.356956, 0.359413, 0.431637, 0.134893, 0.26968, 0.084005, 0.083143, 0.105855, 0.103887, 0.104004, 0.105479, 0.097225, 0.143314]"
CC1(C)CCC[C@]2(C)[C@@H](CCP(=O)(O)O)[C@H]3CC[C@@H]2[C@@H]13,"[-0.387996, 0.199394, -0.389371, -0.177053, -0.113663, -0.182018, 0.137944, -0.385536, -0.053998, -0.095838, -0.430905, 1.39959, -0.849519, -0.713161, -0.705771, -0.038153, -0.166509, -0.16152, -0.057117, -0.075371, 0.105295, 0.104293, 0.106746, 0.10492, 0.104707, 0.104835, 0.073012, 0.06965, 0.065266, 0.065031, 0.07193, 0.068723, 0.110414, 0.107248, 0.104858, 0.052233, 0.074242, 0.076956, 0.155574, 0.13726, 0.457524, 0.457695, 0.062249, 0.067504, 0.074246, 0.069327, 0.072642, 0.063785, 0.058405]"
CCOC(=O)C(CNC(N)=O)(c1ccccc1)c1ccccc1,"[-0.361386, 0.120692, -0.257147, 0.564202, -0.522744, -0.091085, -0.000424, -0.47625, 0.73937, -0.751936, -0.643765, 0.061021, -0.117819, -0.093321, -0.107157, -0.097277, -0.144226, 0.068969, -0.15291, -0.093621, -0.10535, -0.086157, -0.112621, 0.116259, 0.117344, 0.118351, 0.066418, 0.071111, 0.074633, 0.094617, 0.285567, 0.346945, 0.34066, 0.098061, 0.100682, 0.101887, 0.10042, 0.106532, 0.103683, 0.099454, 0.10083, 0.106307, 0.111181]"
CC(=CC(=O)N1CCOC[C@@H]1C)c1cccc(F)c1,"[-0.376177, 0.145906, -0.29955, 0.534655, -0.56368, -0.225328, -0.073322, 0.038957, -0.300132, -0.005929, 0.13711, -0.380532, 0.092792, -0.170879, -0.05412, -0.24588, 0.311852, -0.168443, -0.286447, 0.120704, 0.128917, 0.121919, 0.138468, 0.080544, 0.101426, 0.057555, 0.081523, 0.086326, 0.059009, 0.058244, 0.122268, 0.120457, 0.104516, 0.111907, 0.110919, 0.141231, 0.143212]"
Cc1sc(=N)[nH]c1-c1cc(Cl)c2c(c1)[C@@H](C)C(=O)N2,"[-0.336634, -0.019268, -0.093971, 0.421527, -0.755222, -0.36586, 0.094287, 0.045388, -0.189934, 0.056621, -0.103909, 0.124753, 0.004414, -0.166661, -0.068739, -0.340259, 0.558237, -0.532018, -0.41022, 0.120688, 0.120548, 0.123844, 0.330793, 0.32392, 0.135783, 0.122754, 0.114784, 0.118283, 0.119316, 0.119709, 0.327045]"
FC(F)(F)C(=O)c1n(C)c(-c2ccccc2)nc1,"[-0.22893, 0.68709, -0.237713, -0.238193, 0.222997, -0.392172, -0.049695, 0.031469, -0.224316, 0.267224, 0.003005, -0.107082, -0.087771, -0.087538, -0.093067, -0.118151, -0.417632, 0.009021, 0.128604, 0.126478, 0.118954, 0.114451, 0.110888, 0.109462, 0.111406, 0.112402, 0.128808]"
Cc1nnc(C)n1NC(=O)N1c2ccccc2Sc2ccccc21,"[-0.407214, 0.305151, -0.341121, -0.332764, 0.30392, -0.412324, -0.00136, -0.356011, 0.606727, -0.535289, -0.24623, 0.134229, -0.164586, -0.086746, -0.087531, -0.119161, -0.011348, -0.042243, -0.013856, -0.126225, -0.093303, -0.090764, -0.144849, 0.14979, 0.156686, 0.14034, 0.138078, 0.156469, 0.138139, 0.144259, 0.289195, 0.127028, 0.112968, 0.112023, 0.121832, 0.119947, 0.111835, 0.111507, 0.132802]"
Cc1ncc(Br)c(Cl)c1Br,"[-0.4124, 0.292833, -0.33687, 0.064172, 0.000931, -0.07287, 0.102919, -0.054873, -0.050073, -0.054174, 0.139836, 0.135707, 0.135848, 0.109014]"
CCC(C)C(NC(=O)N(C)c1ccccc1)C(=O)O,"[-0.32418, -0.109979, 0.038816, -0.365856, -0.014066, -0.431128, 0.645752, -0.58218, -0.255523, -0.200649, 0.201978, -0.192493, -0.080738, -0.137019, -0.080343, -0.206574, 0.635272, -0.559196, -0.526638, 0.101671, 0.103475, 0.103499, 0.075846, 0.066115, 0.066668, 0.107098, 0.110972, 0.114946, 0.100019, 0.309177, 0.111769, 0.101709, 0.111415, 0.112648, 0.105474, 0.100981, 0.103934, 0.111206, 0.426123]"
CNS(=O)(=O)c1cccc(CNc2noc(C(C)(C)C)n2)c1,"[-0.152443, -0.512921, 1.157548, -0.58764, -0.568699, -0.10056, -0.086228, -0.076142, -0.11826, 0.085357, -0.01129, -0.401452, 0.453384, -0.383914, -0.092567, 0.377299, 0.188304, -0.38509, -0.376467, -0.379503, -0.528089, -0.136293, 0.106821, 0.108219, 0.088615, 0.317362, 0.125347, 0.117492, 0.119762, 0.084998, 0.078893, 0.301399, 0.116053, 0.116765, 0.12024, 0.12066, 0.118225, 0.115601, 0.118595, 0.116303, 0.120967, 0.123348]"
S1(=O)(=O)c2c(cccc2)NC(=O)C1CC(=O)NO,"[1.070489, -0.562379, -0.559119, -0.211607, 0.249211, -0.191506, -0.041811, -0.119604, -0.057692, -0.437751, 0.569936, -0.501064, -0.251966, -0.262128, 0.539, -0.528863, -0.267983, -0.402097, 0.134132, 0.111945, 0.119783, 0.127691, 0.340502, 0.157381, 0.141355, 0.131533, 0.316064, 0.386547]"
Brc1ccc([C@H](NC(=O)[C@]2(C)C[C@@](O)(C)C2)C)cc1,"[-0.143958, 0.110813, -0.132449, -0.118296, 0.044118, 0.165122, -0.441154, 0.524891, -0.591422, 0.098224, -0.373573, -0.293903, 0.426511, -0.588551, -0.4431, -0.283527, -0.389071, -0.129638, -0.132917, 0.125296, 0.116651, 0.059465, 0.294309, 0.122441, 0.118649, 0.098802, 0.108887, 0.102075, 0.375068, 0.1202, 0.118903, 0.117928, 0.102552, 0.109352, 0.11986, 0.118405, 0.122115, 0.115942, 0.124978]"
Nc1ncnc2c1ncn2C1OC(CO)C(N)(O)C1O,"[-0.632317, 0.441879, -0.509804, 0.275165, -0.479863, 0.26532, -0.054565, -0.403543, 0.13175, -0.125068, 0.222918, -0.319044, 0.051603, 0.068298, -0.559818, 0.412198, -0.746315, -0.567639, 0.055823, -0.519147, 0.356599, 0.350673, 0.081345, 0.130089, 0.069056, 0.068086, 0.049501, 0.082537, 0.358836, 0.294877, 0.311073, 0.410607, 0.074496, 0.354393]"
CCc1nc(C2CC(=O)Nc3c2c(-c2ccccn2)nn3C)c(C)[nH]1,"[-0.314889, -0.161064, 0.341894, -0.498872, 0.052089, 0.037501, -0.293643, 0.608878, -0.577559, -0.432394, 0.19124, -0.184472, 0.080821, 0.221836, -0.173635, -0.034682, -0.159022, 0.098378, -0.353835, -0.389936, 0.137277, -0.239109, 0.141692, -0.380569, -0.357599, 0.108085, 0.101907, 0.098742, 0.088325, 0.103695, 0.068784, 0.126085, 0.133185, 0.33528, 0.118664, 0.106824, 0.114036, 0.083815, 0.114162, 0.116582, 0.142343, 0.119929, 0.119635, 0.125926, 0.313666]"
CC(C)(C)CCC1(C(=O)c2ccc(Cl)c(Cl)n2)CCNC1,"[-0.385594, 0.267556, -0.387539, -0.385691, -0.174962, -0.174367, 0.036862, 0.380427, -0.444881, 0.129508, -0.12311, -0.080122, 0.06131, -0.071953, 0.229633, -0.096645, -0.305533, -0.202232, 0.016075, -0.441695, -0.033839, 0.106691, 0.107057, 0.102785, 0.103711, 0.104488, 0.103252, 0.106787, 0.105927, 0.106643, 0.073154, 0.071849, 0.079735, 0.074481, 0.136734, 0.141113, 0.079543, 0.085829, 0.069526, 0.053534, 0.237444, 0.076323, 0.060186]"
CC(C)n1cccc1C(=O)OCc1cncs1,"[-0.385277, 0.186691, -0.386883, 0.01843, -0.044858, -0.208439, -0.175478, -0.074123, 0.545389, -0.530155, -0.281515, 0.055495, -0.027663, -0.039555, -0.31353, 0.003389, 0.058571, 0.110541, 0.115549, 0.12122, 0.071733, 0.11034, 0.116493, 0.121994, 0.115866, 0.133895, 0.130389, 0.086528, 0.095942, 0.127946, 0.141075]"
CCc1cc(C(C)n2cc(-c3cccc(OC)c3OC)nn2)on1,"[-0.318189, -0.125621, 0.231366, -0.333068, 0.189865, 0.09096, -0.383081, 0.101094, -0.160561, 0.109587, -0.043135, -0.142642, -0.102425, -0.234076, 0.146881, -0.189923, -0.13375, 0.107784, -0.172873, -0.12818, -0.260735, -0.13303, -0.081074, -0.295957, 0.108003, 0.108349, 0.107227, 0.097115, 0.095611, 0.168599, 0.102995, 0.137425, 0.130975, 0.123861, 0.153892, 0.107273, 0.110261, 0.121649, 0.097724, 0.097144, 0.109259, 0.098372, 0.090194, 0.094854]"
CCCCn1c(=O)[nH]c(C(=O)O)c(C(=O)O)c1=O,"[-0.328207, -0.067898, -0.158242, -0.018745, -0.220947, 0.642195, -0.546521, -0.37816, 0.207719, 0.629801, -0.502784, -0.531157, -0.353446, 0.667707, -0.535243, -0.52539, 0.524756, -0.50499, 0.099207, 0.100377, 0.100486, 0.068199, 0.068745, 0.082492, 0.082097, 0.094751, 0.093308, 0.36383, 0.446846, 0.399214]"
O=C(OCCCc1ccc(C)cc1)C[N+]1(C)CCCCC1,"[-0.506564, 0.600092, -0.269028, 0.072029, -0.154552, -0.168593, 0.094693, -0.157294, -0.163291, 0.155157, -0.376636, -0.164541, -0.155822, -0.23538, 0.210085, -0.274868, -0.073835, -0.144713, -0.130614, -0.150732, -0.065573, 0.082224, 0.082537, 0.087831, 0.088252, 0.086305, 0.086431, 0.104938, 0.107792, 0.119161, 0.117798, 0.117215, 0.108544, 0.105565, 0.153792, 0.155053, 0.143133, 0.149805, 0.149076, 0.117163, 0.106323, 0.088132, 0.109028, 0.075933, 0.093578, 0.11291, 0.090705, 0.110517, 0.11024]"
CCc1ccc(N2CCN(C(=O)C3(C)COC(=O)OC3)CC2)cc1,"[-0.321504, -0.118488, 0.079753, -0.141039, -0.209101, 0.172127, -0.192239, -0.042674, -0.041411, -0.180972, 0.45529, -0.538968, 0.006024, -0.384664, 0.03259, -0.302098, 0.764065, -0.59748, -0.297218, 0.019931, -0.037883, -0.045305, -0.199318, -0.142164, 0.100294, 0.097433, 0.100083, 0.074733, 0.074669, 0.10552, 0.104081, 0.065943, 0.088377, 0.07769, 0.104421, 0.132689, 0.11959, 0.129053, 0.096206, 0.084562, 0.086886, 0.091718, 0.076571, 0.079437, 0.064302, 0.090286, 0.112053, 0.106145]"
O=C1Nc2c(cc(-c3[nH]c(C#N)cc3)cc2)C(C)(C)OC1,"[-0.560489, 0.549701, -0.422727, 0.204005, -0.081478, -0.140219, 0.014296, 0.1714, -0.287103, 0.102259, 0.241144, -0.447381, -0.184079, -0.242861, -0.117084, -0.189565, 0.349434, -0.439442, -0.413375, -0.289871, -0.071949, 0.32316, 0.10685, 0.324965, 0.147058, 0.147323, 0.113112, 0.125699, 0.130834, 0.134607, 0.118219, 0.119446, 0.124106, 0.129621, 0.111985, 0.098399]"
Nc1cc(N)n2nc(-c3ccc(Cl)cc3)c(Br)c2n1,"[-0.663874, 0.505341, -0.490901, 0.434943, -0.63315, 0.019536, -0.376621, 0.136776, 0.04511, -0.104971, -0.154195, 0.15932, -0.146919, -0.160765, -0.098734, -0.180009, -0.072569, 0.273267, -0.548732, 0.349047, 0.347359, 0.158767, 0.347264, 0.35751, 0.117381, 0.129528, 0.131935, 0.118356]"
CSc1nc2ccccc2c(NC2CC2)c1C#N,"[-0.34307, -0.046013, 0.200191, -0.417508, 0.231058, -0.171204, -0.068252, -0.117292, -0.108547, -0.076071, 0.244308, -0.332698, 0.134224, -0.254738, -0.260437, -0.191956, 0.2878, -0.455458, 0.137827, 0.155301, 0.137924, 0.121901, 0.110665, 0.110014, 0.103633, 0.289265, 0.080069, 0.125718, 0.129379, 0.119112, 0.124854]"
N#CCc1ccc(NCc2c(C#N)oc3ccccc23)cc1,"[-0.489983, 0.334775, -0.19857, 0.064228, -0.13118, -0.209377, 0.241161, -0.399909, 0.009565, -0.028226, 0.118335, 0.251483, -0.393683, -0.183039, 0.22313, -0.197034, -0.0707, -0.115088, -0.109726, -0.050137, -0.213373, -0.125818, 0.137171, 0.138209, 0.111902, 0.119697, 0.282885, 0.092128, 0.075118, 0.145716, 0.114182, 0.113119, 0.11756, 0.114291, 0.111187]"
NC(=O)CSc1nc2c(=O)[nH][nH]c(=O)c2n1Cc1ccccc1,"[-0.691186, 0.638211, -0.5913, -0.278015, -0.004506, 0.221137, -0.38289, 0.038106, 0.484281, -0.536184, -0.287385, -0.273523, 0.47166, -0.547599, -0.052408, 0.005794, -0.072971, 0.073835, -0.139607, -0.087286, -0.098957, -0.086335, -0.15132, 0.350363, 0.315312, 0.160638, 0.150005, 0.310478, 0.314644, 0.098431, 0.118, 0.106733, 0.107614, 0.106018, 0.107894, 0.102316]"
Cc1cc(=O)n(CC(=O)NC(C)C)c(C)c1C(=O)N(C)CC1CCC1,"[-0.376777, 0.221483, -0.353609, 0.500919, -0.593029, -0.09955, -0.174508, 0.543712, -0.552744, -0.449239, 0.27005, -0.393614, -0.397875, 0.258471, -0.410294, -0.259328, 0.49028, -0.566588, -0.125587, -0.224335, -0.060332, 0.021505, -0.175895, -0.126064, -0.167613, 0.12134, 0.134208, 0.130863, 0.143182, 0.127097, 0.11672, 0.30162, 0.052144, 0.121591, 0.110893, 0.113945, 0.115903, 0.115199, 0.108788, 0.144662, 0.131676, 0.146708, 0.094892, 0.108119, 0.109679, 0.078994, 0.077986, 0.058275, 0.073278, 0.07085, 0.068074, 0.071045, 0.075727, 0.077106]"
Nc1cc(Cl)nc2ccc(Br)cc12,"[-0.62112, 0.330766, -0.364914, 0.337966, -0.138826, -0.465145, 0.230629, -0.134514, -0.120756, 0.109833, -0.133853, -0.167629, -0.067375, 0.343159, 0.331699, 0.152754, 0.13037, 0.126687, 0.120269]"
Cc1nnc(SC(c2ccccc2)c2ccccc2)n1N,"[-0.410507, 0.312568, -0.331764, -0.278328, 0.133895, -0.122529, -0.043163, 0.082263, -0.138795, -0.090729, -0.100499, -0.091138, -0.141036, 0.067533, -0.132573, -0.084499, -0.100208, -0.088644, -0.146223, 0.071312, -0.523049, 0.154001, 0.143565, 0.135979, 0.100022, 0.108145, 0.10778, 0.105314, 0.103598, 0.104804, 0.113554, 0.107452, 0.105655, 0.105812, 0.103973, 0.297015, 0.259444]"
CCN1CN2C(=O)NC3C2N(C1)C(=O)N3C1CCCCC1,"[-0.357186, 0.030947, -0.245613, 0.108393, -0.299499, 0.642194, -0.588908, -0.516222, 0.207132, 0.168785, -0.297038, 0.098128, 0.576254, -0.569746, -0.305527, 0.148674, -0.191984, -0.119491, -0.126909, -0.119707, -0.183161, 0.109902, 0.114728, 0.106413, 0.072671, 0.048216, 0.066471, 0.049507, 0.316316, 0.065122, 0.069906, 0.051468, 0.065204, 0.058299, 0.087346, 0.075163, 0.070691, 0.071557, 0.066917, 0.067918, 0.070532, 0.072002, 0.08492, 0.079214]"
Cc1cccc(-c2n[nH]c(S(C)(=O)=O)c2C#N)c1,"[-0.373701, 0.169063, -0.158285, -0.077663, -0.139583, 0.042203, 0.141934, -0.246662, -0.069255, -0.048494, 1.138335, -0.528016, -0.591734, -0.566436, -0.096796, 0.292278, -0.424347, -0.184499, 0.11869, 0.120108, 0.121138, 0.111724, 0.107204, 0.11088, 0.334133, 0.192041, 0.204627, 0.190139, 0.110973]"
Cc1cccc2c1C(NC(=O)c1cnn3c1CCCC3)C(=O)N2,"[-0.366163, 0.14829, -0.20028, -0.075353, -0.223429, 0.202126, -0.131999, 0.034353, -0.416722, 0.555663, -0.565116, -0.249213, -0.017291, -0.34804, 0.130146, 0.151531, -0.184104, -0.116998, -0.151712, -0.047616, 0.528748, -0.534688, -0.428131, 0.122085, 0.1197, 0.122517, 0.108521, 0.105455, 0.123037, 0.117627, 0.296964, 0.12076, 0.102778, 0.108317, 0.075826, 0.082589, 0.09134, 0.084339, 0.083582, 0.096569, 0.34399]"
COC(=O)c1ccc(-c2nc(O)c3c4ccccc4c(=O)[nH]n23)cc1,"[-0.122853, -0.251756, 0.564846, -0.529343, -0.067701, -0.088855, -0.110645, 0.041364, 0.201517, -0.545882, 0.367111, -0.473437, -0.105685, 0.079611, -0.142765, -0.05829, -0.113458, -0.076476, -0.102276, 0.511423, -0.538587, -0.318003, 0.099954, -0.13758, -0.069292, 0.103993, 0.10302, 0.110215, 0.119914, 0.123069, 0.416871, 0.120497, 0.112699, 0.112015, 0.119043, 0.311622, 0.117205, 0.116894]"
CCOC(=O)N1CCN(C(=O)CC2(n3cccc3)CCCCC2)CC1,"[-0.364401, 0.131186, -0.315254, 0.650642, -0.61432, -0.236749, -0.03516, -0.041807, -0.183109, 0.522612, -0.547333, -0.346172, 0.252405, -0.020793, -0.095416, -0.215223, -0.216813, -0.09943, -0.207428, -0.114803, -0.124592, -0.105876, -0.205992, -0.04155, -0.032218, 0.115865, 0.115034, 0.114749, 0.064486, 0.064146, 0.073229, 0.094888, 0.085926, 0.076683, 0.119482, 0.11511, 0.112519, 0.122607, 0.121712, 0.111995, 0.099856, 0.08235, 0.057423, 0.067832, 0.063414, 0.064534, 0.069355, 0.066716, 0.082101, 0.095348, 0.100022, 0.075569, 0.100496, 0.074147]"
Nc1c(Oc2cccnc2)ncnc1Oc1cccnc1,"[-0.59608, 0.01206, 0.342297, -0.232339, 0.215246, -0.144435, -0.120969, 0.068503, -0.322961, -0.015417, -0.457955, 0.255198, -0.45738, 0.339554, -0.229464, 0.211243, -0.142667, -0.124431, 0.075439, -0.32369, -0.014153, 0.322263, 0.320785, 0.139614, 0.125083, 0.090314, 0.11303, 0.086411, 0.138904, 0.125235, 0.086051, 0.11471]"
CCn1cc(C(=O)O)c(=O)c2nc(S(C)=O)sc12,"[-0.358911, 0.012032, 0.023802, 0.049241, -0.256921, 0.67826, -0.591036, -0.528264, 0.38431, -0.495558, 0.015502, -0.282396, 0.035219, 0.622546, -0.454776, -0.609437, 0.080512, 0.04732, 0.116429, 0.122048, 0.129438, 0.091774, 0.098283, 0.127079, 0.428024, 0.170219, 0.166849, 0.178413]"
COc1cc2c(cc1OC)C(=O)NC(c1csnn1)N2,"[-0.127572, -0.182255, 0.201382, -0.333071, 0.24504, -0.181239, -0.164759, 0.099753, -0.22527, -0.137119, 0.549904, -0.58135, -0.471283, 0.260824, 0.077468, -0.219823, 0.188577, -0.176577, -0.140655, -0.436786, 0.10237, 0.093081, 0.0977, 0.148182, 0.132439, 0.107213, 0.097045, 0.089366, 0.325805, 0.076215, 0.178709, 0.306685]"
NC(=O)c1cc(O)ccc1I,"[-0.693239, 0.60938, -0.564621, -0.044236, -0.228678, 0.336381, -0.50241, -0.23975, -0.080586, -0.002289, -0.103029, 0.352729, 0.341439, 0.149907, 0.411427, 0.137211, 0.120364]"
Nc1ccc2c(c1)C(O)n1nc(C(F)(F)F)nc1S2,"[-0.671241, 0.322058, -0.212457, -0.099853, -0.028342, -0.032294, -0.251802, 0.297311, -0.547478, 0.030222, -0.281725, 0.111435, 0.740384, -0.240145, -0.243649, -0.227548, -0.421496, 0.228829, -0.008957, 0.344169, 0.335025, 0.126153, 0.121341, 0.132147, 0.087451, 0.39046]"
CC(N)c1nnc(-c2cccc(Br)c2F)o1,"[-0.40042, 0.176464, -0.72013, 0.342892, -0.297128, -0.290095, 0.340321, -0.101854, -0.073968, -0.094879, -0.097178, -0.014476, -0.079187, 0.237512, -0.123922, -0.22183, 0.119478, 0.120452, 0.121273, 0.079251, 0.294278, 0.305446, 0.122065, 0.125398, 0.130238]"
O=C(N1CCCC1)C1(c2nccnc2)N(C(=O)C(C)(C)C)CCC1,"[-0.536475, 0.430362, -0.173386, -0.011893, -0.13797, -0.134205, -0.016169, 0.069255, 0.141378, -0.299708, 0.035754, 0.034745, -0.291573, 0.033992, -0.20271, 0.461448, -0.512553, 0.165376, -0.380049, -0.374111, -0.378415, -0.010822, -0.132355, -0.181875, 0.084606, 0.064502, 0.075287, 0.077553, 0.076379, 0.078428, 0.07309, 0.058413, 0.094991, 0.095473, 0.109177, 0.104681, 0.116093, 0.118537, 0.10841, 0.108654, 0.112729, 0.116467, 0.105006, 0.119426, 0.070729, 0.068535, 0.081538, 0.091976, 0.096985, 0.094298]"
C=CCN(CC=C)Cn1nc2c(C)cc3ccc(OC)cc3n2c1=O,"[-0.350429, -0.046903, -0.029734, -0.203712, -0.042993, -0.04117, -0.348545, 0.061943, -0.106882, -0.370373, 0.244336, 0.06598, -0.355563, -0.17027, -0.014439, -0.099434, -0.229119, 0.28734, -0.205757, -0.127509, -0.335165, 0.211965, -0.194625, 0.552924, -0.527862, 0.135072, 0.131866, 0.087455, 0.062278, 0.086813, 0.062399, 0.08515, 0.094137, 0.137428, 0.127946, 0.098027, 0.079363, 0.124678, 0.123041, 0.123529, 0.126286, 0.113388, 0.131276, 0.110151, 0.103348, 0.098876, 0.13349]"
[O-][N+](=O)c1c(N=C([C@@H]2C(=O)OC(C)=CC2=O)C)cccc1,"[-0.373335, 0.591144, -0.407756, -0.03876, 0.21729, -0.39039, 0.399997, -0.339626, 0.631381, -0.463726, -0.285029, 0.412962, -0.429869, -0.447303, 0.503257, -0.440025, -0.443062, -0.179887, -0.044664, -0.114974, -0.106883, 0.179121, 0.154762, 0.153338, 0.147964, 0.169937, 0.145801, 0.162972, 0.141431, 0.134819, 0.110955, 0.117244, 0.130912]"
CC(=O)OC1N=C2Nc3c(ncn3C(C)=O)C(=O)N2C1OC(C)=O,"[-0.503519, 0.703641, -0.553167, -0.338851, 0.269559, -0.592581, 0.510229, -0.363416, 0.284947, -0.097852, -0.32989, 0.115286, -0.180495, 0.638229, -0.497452, -0.481509, 0.506789, -0.495987, -0.29071, 0.231296, -0.332191, 0.70123, -0.49682, -0.536027, 0.162058, 0.160954, 0.162913, 0.069996, 0.347799, 0.130245, 0.170803, 0.172504, 0.172093, 0.094852, 0.154706, 0.161028, 0.169309]"
CCC(C)(C)NC(=O)C(C)N1CCN(S(N)(=O)=O)CC1,"[-0.313961, -0.155141, 0.357626, -0.419877, -0.410192, -0.466963, 0.519768, -0.532694, 0.024764, -0.376409, -0.201513, -0.064696, -0.037352, -0.312252, 1.296492, -0.81154, -0.580884, -0.592462, -0.040936, -0.055472, 0.095582, 0.097705, 0.104075, 0.077108, 0.073799, 0.116467, 0.123565, 0.116187, 0.118421, 0.116018, 0.111813, 0.275404, 0.041488, 0.113703, 0.112227, 0.112959, 0.071043, 0.089305, 0.07207, 0.074388, 0.365706, 0.366573, 0.087463, 0.098151, 0.062521, 0.07995]"
CNCC(=O)NCC(c1sccc1C)N(C)C,"[-0.181685, -0.338935, -0.121626, 0.556532, -0.587111, -0.410139, -0.025463, 0.054375, -0.091467, 0.029745, -0.19851, -0.176251, 0.09945, -0.356605, -0.152569, -0.227738, -0.227837, 0.095957, 0.073763, 0.089513, 0.251452, 0.0919, 0.077654, 0.295473, 0.082938, 0.074618, 0.044714, 0.148024, 0.122779, 0.117909, 0.118614, 0.110481, 0.098564, 0.080747, 0.095848, 0.106704, 0.097318, 0.080863]"
N#Cc1nc2c(C#N)c(N)n(Cc3ccccc3)c2nc1C#N,"[-0.380158, 0.255278, 0.128029, -0.294714, 0.149089, -0.236287, 0.316825, -0.45793, 0.38533, -0.597482, -0.114186, -0.055533, 0.057662, -0.158438, -0.082754, -0.097385, -0.077377, -0.136606, 0.245578, -0.330129, 0.127405, 0.250539, -0.386569, 0.337684, 0.371131, 0.104862, 0.119738, 0.111539, 0.110769, 0.109548, 0.112258, 0.112284]"
CC(C)c1cc(N=NC(N)=O)cc(C(C)C)c1O,"[-0.369179, 0.099925, -0.371091, -0.059854, -0.181021, 0.133011, -0.117103, -0.252473, 0.700884, -0.716503, -0.592464, -0.187391, -0.014117, 0.115928, -0.368548, -0.364634, 0.248522, -0.44197, 0.09755, 0.11805, 0.116814, 0.068446, 0.118702, 0.098878, 0.11589, 0.11649, 0.354641, 0.369677, 0.110758, 0.054799, 0.103151, 0.102822, 0.108369, 0.108245, 0.09999, 0.104339, 0.370466]"
Nc1ccc2c(c1)C1C3CCCC3C2N2CCCCC12,"[-0.688478, 0.294573, -0.253636, -0.123815, -0.033415, 0.064708, -0.283901, -0.095585, -0.013203, -0.164415, -0.118016, -0.164516, -0.046015, 0.053857, -0.267833, -0.022722, -0.137503, -0.103337, -0.176806, 0.103622, 0.318196, 0.320389, 0.112997, 0.104629, 0.11888, 0.08019, 0.048832, 0.071638, 0.069091, 0.065051, 0.06489, 0.070489, 0.067087, 0.058287, 0.061464, 0.035122, 0.065879, 0.066343, 0.066142, 0.063939, 0.061902, 0.074686, 0.082203, 0.028111]"
[O-][n+]1nc(=N[C@@H](C2CCCCC2)C)n(O)c2c1cccc2,"[-0.409928, 0.481518, -0.360156, 0.365217, -0.440169, 0.18409, -0.021284, -0.156373, -0.116017, -0.12041, -0.115601, -0.147847, -0.379937, 0.019276, -0.382687, 0.111716, -0.007969, -0.102257, -0.110569, -0.035832, -0.179973, 0.034009, 0.04937, 0.06599, 0.068295, 0.063459, 0.059868, 0.058618, 0.058143, 0.062648, 0.058073, 0.068514, 0.068182, 0.111295, 0.117152, 0.110628, 0.371971, 0.134002, 0.120093, 0.114542, 0.130343]"
CSc1ccc(NC(=O)c2cccnc2)cc1C#N,"[-0.347821, -0.075453, 0.020975, -0.104046, -0.16083, 0.264094, -0.413123, 0.53736, -0.513248, -0.107037, -0.038729, -0.140454, 0.104505, -0.333379, 0.073197, -0.212742, 0.036476, 0.271437, -0.440884, 0.153705, 0.135278, 0.130917, 0.128835, 0.139454, 0.307396, 0.124974, 0.127512, 0.093538, 0.091984, 0.146109]"
CC(Cc1cccs1)N(C)C(=O)CC1(N)CCC1,"[-0.386224, 0.174653, -0.222965, 0.049844, -0.19004, -0.128149, -0.20667, 0.026709, -0.177068, -0.215122, 0.528396, -0.58836, -0.35895, 0.349461, -0.765812, -0.216403, -0.12886, -0.215644, 0.120246, 0.116568, 0.113223, 0.052028, 0.103642, 0.109293, 0.134397, 0.130059, 0.155584, 0.101531, 0.113467, 0.118009, 0.122652, 0.122254, 0.293115, 0.283617, 0.084348, 0.086369, 0.072035, 0.071825, 0.084047, 0.082894]"
CC(O)(CC(=O)NCC1COc2ccccc2O1)C(F)(F)F,"[-0.425639, 0.24356, -0.57426, -0.369922, 0.58337, -0.559667, -0.393184, -0.034565, 0.134491, -0.018913, -0.235341, 0.139222, -0.198082, -0.109822, -0.114154, -0.19751, 0.141424, -0.264228, 0.700095, -0.244774, -0.234994, -0.250436, 0.135662, 0.137689, 0.127462, 0.380846, 0.143945, 0.132248, 0.303473, 0.101428, 0.090199, 0.066824, 0.105957, 0.0827, 0.134308, 0.104578, 0.104726, 0.131283]"
CCOC(=O)c1c(COc2ccccc2)n(C)c(C)cc1=O,"[-0.364016, 0.127254, -0.28609, 0.613492, -0.536589, -0.299398, 0.161839, -0.006913, -0.235915, 0.262945, -0.217438, -0.067523, -0.142533, -0.06232, -0.24629, -0.005719, -0.227597, 0.263492, -0.404443, -0.356855, 0.443698, -0.565846, 0.114991, 0.112963, 0.119917, 0.062272, 0.069026, 0.095028, 0.083828, 0.131519, 0.103176, 0.103675, 0.106524, 0.124532, 0.116858, 0.12682, 0.119027, 0.135929, 0.146355, 0.134962, 0.145364]"
COc1cc(OC)c2c(O)cc(C(=O)NC3CC3)cc2c1,"[-0.130398, -0.210768, 0.291036, -0.356646, 0.271099, -0.24212, -0.123131, -0.167398, 0.31485, -0.473309, -0.315199, 0.002284, 0.53032, -0.564361, -0.425132, 0.152928, -0.266872, -0.266802, -0.222107, 0.13139, -0.305734, 0.098161, 0.108566, 0.098193, 0.145408, 0.080035, 0.090906, 0.102985, 0.40638, 0.137166, 0.295052, 0.088219, 0.119705, 0.116956, 0.119874, 0.117497, 0.115986, 0.134981]"
O=C(O)Cc1c(C(F)(F)F)noc1-c1cccs1,"[-0.518454, 0.684816, -0.542762, -0.318732, -0.019242, -0.063476, 0.770799, -0.233661, -0.22608, -0.248389, -0.174669, -0.033629, 0.156552, -0.061908, -0.128022, -0.11132, -0.17405, 0.105927, 0.415311, 0.152386, 0.132544, 0.1418, 0.135397, 0.158863]"
CC(C)(C)OC(=O)NCc1cncc(N)c1C(=O)O,"[-0.438928, 0.455901, -0.424855, -0.437032, -0.382884, 0.734406, -0.604171, -0.485013, -0.001118, 0.057825, -0.019158, -0.326798, -0.033895, 0.267728, -0.649309, -0.24613, 0.671437, -0.535368, -0.547388, 0.121849, 0.129318, 0.123288, 0.122221, 0.122316, 0.124541, 0.128132, 0.122181, 0.123917, 0.319666, 0.105344, 0.082448, 0.091614, 0.106174, 0.351649, 0.33961, 0.430483]"
NCc1cnnn1Cc1ccc(Cl)cc1Cl,"[-0.686762, 0.016521, 0.06494, -0.135034, -0.271225, -0.17497, 0.106753, -0.081728, 0.009972, -0.094131, -0.161185, 0.175592, -0.129175, -0.221252, 0.128798, -0.112225, 0.295236, 0.290603, 0.075738, 0.099256, 0.156454, 0.120578, 0.11157, 0.123486, 0.138372, 0.153818]"
CCc1nc2ccccn2c1NCc1cc(OC)c(OC)c(OC)c1,"[-0.321352, -0.103711, 0.129972, -0.531316, 0.290278, -0.193907, -0.084336, -0.170832, 0.010231, -0.039108, 0.110867, -0.40259, -0.022554, 0.094754, -0.307334, 0.178992, -0.20305, -0.131079, 0.000826, -0.217168, -0.137262, 0.188609, -0.184917, -0.134019, -0.293135, 0.10172, 0.090923, 0.100094, 0.088075, 0.077151, 0.136148, 0.106912, 0.117061, 0.100512, 0.259337, 0.080693, 0.080347, 0.129404, 0.102259, 0.098099, 0.088824, 0.090218, 0.093636, 0.106293, 0.099064, 0.101892, 0.09262, 0.13186]"
CC(C)C(O)CCNC(=O)Nc1ccc(Cl)c(Br)c1,"[-0.359766, 0.044827, -0.365018, 0.218113, -0.571075, -0.215452, 0.049124, -0.489572, 0.677252, -0.570614, -0.476242, 0.275132, -0.201196, -0.124417, 0.079166, -0.122284, 0.067514, -0.100163, -0.240474, 0.100874, 0.106561, 0.104912, 0.05439, 0.105211, 0.096788, 0.111231, 0.024276, 0.375831, 0.0913, 0.088372, 0.067746, 0.064851, 0.307049, 0.32138, 0.128388, 0.130154, 0.145832]"
CN1CCN(C2CC(=O)c3c(Cl)sc(Cl)c32)CC1,"[-0.232422, -0.179787, -0.049038, -0.057209, -0.235564, 0.127539, -0.314318, 0.498498, -0.482548, -0.157056, 0.069686, -0.016012, 0.07242, 0.007279, -0.023784, -0.036412, -0.052798, -0.04244, 0.072001, 0.096348, 0.099551, 0.047935, 0.070581, 0.071233, 0.058283, 0.052572, 0.129044, 0.138482, 0.070365, 0.055615, 0.081487, 0.06047]"
s1c2c(cc1)C1(C(C#N)C(=O)NC(=O)C1C#N)CCC2,"[0.067914, 0.017506, -0.062249, -0.166798, -0.173868, 0.114108, -0.190287, 0.321754, -0.414521, 0.574141, -0.486156, -0.461434, 0.580125, -0.4858, -0.192878, 0.315546, -0.414537, -0.193059, -0.108209, -0.152991, 0.121531, 0.155683, 0.1552, 0.356613, 0.153926, 0.100875, 0.095576, 0.080469, 0.091273, 0.097006, 0.103541]"
CN(Cc1ccco1)C1CC2(CCN(Cc3cccn3C)CC2)C1,"[-0.221964, -0.202859, -0.104847, 0.201576, -0.249392, -0.208657, 0.013407, -0.160294, 0.131465, -0.272465, 0.185146, -0.202483, -0.026178, -0.217312, -0.091747, 0.087801, -0.254657, -0.203533, -0.12608, 0.046177, -0.232812, -0.005912, -0.203052, -0.255742, 0.097934, 0.099361, 0.074427, 0.07118, 0.0963, 0.143123, 0.139512, 0.111902, 0.037792, 0.079089, 0.084125, 0.069619, 0.073504, 0.059813, 0.052778, 0.080863, 0.074954, 0.124672, 0.121107, 0.113318, 0.107578, 0.108864, 0.124247, 0.039199, 0.056663, 0.081553, 0.077534, 0.084329, 0.089074]"
CCOC(=O)c1nnc2ccccc2c1NCc1cccnc1,"[-0.374282, 0.128784, -0.300255, 0.570443, -0.520466, -0.09741, -0.144185, -0.245818, 0.160054, -0.136877, -0.075888, -0.083199, -0.12012, -0.037003, 0.1973, -0.329639, -0.021474, 0.025914, -0.087638, -0.137646, 0.087371, -0.341102, 0.047344, 0.118537, 0.118997, 0.121053, 0.062341, 0.072276, 0.12217, 0.113706, 0.115132, 0.10627, 0.282555, 0.084942, 0.09246, 0.118474, 0.121461, 0.091239, 0.094179]"
N#Cc1nnn(-c2nccs2)c1C=Cc1ccccc1,"[-0.411901, 0.279559, 0.013795, -0.186124, -0.097437, 0.058798, 0.220909, -0.341672, 0.045846, -0.216777, 0.095755, 0.144737, -0.17027, -0.060151, 0.089365, -0.135491, -0.090589, -0.091501, -0.09734, -0.125073, 0.123494, 0.174088, 0.120913, 0.109435, 0.116253, 0.107553, 0.107411, 0.110083, 0.106331]"
NC(CC1=c2ccccc2=NC1)CN1CCc2ccccc2C1,"[-0.717043, 0.206339, -0.252546, 0.102622, -0.064023, -0.107889, -0.112502, -0.058057, -0.187633, 0.242651, -0.49203, -0.080554, -0.082734, -0.214342, -0.028922, -0.187586, 0.063773, -0.163951, -0.116429, -0.116802, -0.15922, 0.033732, -0.062913, 0.278807, 0.289685, 0.037291, 0.10817, 0.106044, 0.109298, 0.110892, 0.115571, 0.122168, 0.126318, 0.133981, 0.077634, 0.063503, 0.077309, 0.049382, 0.08681, 0.094101, 0.111803, 0.107006, 0.106756, 0.114562, 0.054462, 0.074508]"
CC1=C(C(=O)Nc2cccc(Cl)c2)C(c2csnn2)NC(=O)N1,"[-0.409572, 0.30451, -0.308007, 0.550668, -0.507382, -0.42024, 0.270642, -0.205622, -0.050033, -0.193314, 0.176861, -0.143051, -0.279296, 0.152816, 0.102756, -0.224229, 0.182359, -0.189468, -0.128957, -0.469919, 0.692, -0.624924, -0.450364, 0.140657, 0.144897, 0.135681, 0.305584, 0.125615, 0.113955, 0.127868, 0.143541, 0.080499, 0.187944, 0.32726, 0.338264]"
COc1ccc(C2COc3cc(O)ccc3C2)c(O)c1OC,"[-0.130027, -0.189496, 0.174109, -0.266236, -0.122297, -0.058329, -0.025612, 0.036979, -0.249078, 0.234888, -0.354007, 0.342697, -0.512068, -0.303173, -0.098179, -0.054517, -0.175091, 0.183551, -0.466566, -0.005984, -0.21946, -0.129122, 0.097609, 0.108804, 0.09894, 0.117471, 0.107119, 0.081597, 0.063786, 0.079916, 0.15129, 0.405558, 0.121572, 0.106374, 0.080327, 0.092627, 0.389747, 0.087986, 0.091914, 0.104384]"
NC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1,"[-0.691868, 3.4e-05, 0.158909, 0.005162, -0.328836, 0.432624, -0.243137, -0.155231, 0.101754, -0.136212, -0.157009, 0.146346, -0.148829, -0.150147, -0.127094, -0.16416, 0.045953, -0.125219, -0.054873, -0.426984, 0.076479, -0.366888, 0.290337, 0.287616, 0.072879, 0.048609, 0.057714, 0.079832, 0.066491, 0.098264, 0.097867, 0.087484, 0.089098, 0.112269, 0.129127, 0.126389, 0.119492, 0.108168, 0.10226, 0.106224, 0.11478, 0.114326]"
CCN(CC#N)C(=O)[C@@H]1C[C@H](C(=O)NCc2ccccc2)[C@H](C)N1,"[-0.358738, 0.026721, -0.18404, -0.072124, 0.307636, -0.451447, 0.464239, -0.519787, 0.045609, -0.186558, -0.156654, 0.545864, -0.553221, -0.41648, -0.010611, 0.07234, -0.160831, -0.093291, -0.108745, -0.096337, -0.140479, 0.199912, -0.392741, -0.46405, 0.104967, 0.11513, 0.121498, 0.0711, 0.086154, 0.130067, 0.111652, 0.080615, 0.086566, 0.097128, 0.084553, 0.288519, 0.074314, 0.095151, 0.10408, 0.102059, 0.101577, 0.105573, 0.109969, 0.044065, 0.108153, 0.111562, 0.120914, 0.248444]"
COc1nc(C(=O)NCCC(=O)N(C)C)cc2ccccc12,"[-0.127836, -0.212383, 0.388884, -0.453137, 0.108021, 0.492424, -0.567745, -0.399794, 0.059691, -0.293732, 0.507111, -0.582895, -0.085918, -0.219521, -0.230635, -0.213856, 0.108913, -0.137671, -0.077497, -0.094784, -0.106405, -0.069565, 0.101301, 0.110079, 0.102652, 0.292242, 0.079819, 0.07533, 0.109788, 0.118991, 0.100873, 0.096864, 0.114002, 0.107316, 0.100153, 0.115557, 0.131354, 0.11833, 0.108976, 0.11141, 0.113295]"
CCN1CC[C@@H]2[C@H](C1)c1ccc(C)cc1[C@H]2c1ccc(C(=O)O)cc1,"[-0.354042, 0.019066, -0.228145, -0.019979, -0.185362, -0.008916, -0.049839, -0.056331, 0.018423, -0.139658, -0.173426, 0.155715, -0.371787, -0.209554, 0.035969, -0.083545, 0.11759, -0.156534, -0.07889, -0.084522, 0.644891, -0.573385, -0.547661, -0.081689, -0.148444, 0.104877, 0.10167, 0.104251, 0.065236, 0.038203, 0.051793, 0.070367, 0.07782, 0.083552, 0.058219, 0.070997, 0.064099, 0.046575, 0.105754, 0.105966, 0.115358, 0.11583, 0.114891, 0.111263, 0.076447, 0.112588, 0.114443, 0.421979, 0.113602, 0.114272]"
CCCCNC(=O)NSc1nc(C)cc(C)n1,"[-0.324907, -0.070993, -0.160731, 0.040871, -0.452877, 0.686169, -0.610503, -0.484717, 0.048405, 0.32974, -0.459205, 0.387027, -0.409717, -0.334996, 0.386579, -0.410825, -0.436926, 0.094149, 0.096623, 0.098893, 0.065245, 0.06028, 0.073653, 0.081509, 0.066119, 0.076951, 0.287411, 0.322848, 0.132388, 0.138926, 0.134552, 0.139944, 0.134633, 0.136852, 0.136628]"
CCOc1ccc2c(C)nc(N=C(N)NC(C)=O)nc2c1,"[-0.368726, 0.117736, -0.240277, 0.290691, -0.248327, -0.070126, -0.130659, 0.351114, -0.409898, -0.489122, 0.563022, -0.641914, 0.649568, -0.657871, -0.484335, 0.663201, -0.486927, -0.549046, -0.513759, 0.271403, -0.312901, 0.1144, 0.11881, 0.118988, 0.05954, 0.059376, 0.120228, 0.108321, 0.13494, 0.135181, 0.130358, 0.356182, 0.343351, 0.281606, 0.159354, 0.163065, 0.147407, 0.146045]"
Brc1cc2c(cc1)O[C@@H]1C(C(=O)OCC)=CC[C@H]1C2=O,"[-0.135402, 0.084972, -0.110315, -0.15911, 0.255984, -0.184343, -0.085335, -0.257749, 0.165612, -0.1408, 0.586874, -0.528501, -0.297637, 0.123351, -0.366239, -0.042492, -0.14596, -0.158348, 0.441513, -0.453059, 0.130221, 0.144012, 0.12665, 0.065613, 0.065486, 0.067051, 0.115442, 0.115307, 0.117213, 0.127937, 0.106819, 0.107948, 0.117287]"
CC1(C)CCC[C@]2(C)[C@@H](/C=C/C(=O)O)[C@H]3CC[C@@H]2[C@@H]13,"[-0.389363, 0.198444, -0.385592, -0.171977, -0.115779, -0.18318, 0.154676, -0.388467, -0.074035, 0.029992, -0.30553, 0.686847, -0.592339, -0.564208, -0.035934, -0.160502, -0.16041, -0.062328, -0.07372, 0.105326, 0.105731, 0.106109, 0.107059, 0.101691, 0.106834, 0.071483, 0.069922, 0.066414, 0.066761, 0.07356, 0.073402, 0.109983, 0.108853, 0.105555, 0.066109, 0.096291, 0.136072, 0.425056, 0.06426, 0.07856, 0.072774, 0.071935, 0.074918, 0.06837, 0.060378]"
CC(C)(C)C1CCc2c(sc(=O)n2CC2(CO)COC2)C1,"[-0.386696, 0.23328, -0.388869, -0.384637, -0.016563, -0.146968, -0.175617, 0.09652, -0.066677, -0.074097, 0.432859, -0.509663, -0.151913, -0.06174, 0.020008, 0.051425, -0.526192, -0.003013, -0.311461, 0.007539, -0.166317, 0.106782, 0.106227, 0.107802, 0.109453, 0.1063, 0.103212, 0.105343, 0.104175, 0.111952, 0.056217, 0.081066, 0.081031, 0.092159, 0.097122, 0.096546, 0.093397, 0.075557, 0.055765, 0.369505, 0.070261, 0.079985, 0.065953, 0.07362, 0.08708, 0.092282]"
COCCc1nn(C)c(N)c1-c1nc2ccccc2s1,"[-0.13343, -0.263506, 0.078177, -0.209161, 0.204759, -0.395753, 0.087494, -0.235067, 0.306086, -0.645589, -0.282145, 0.23879, -0.386373, 0.183009, -0.165554, -0.097235, -0.10733, -0.130684, -0.015515, -0.065023, 0.076686, 0.097009, 0.076555, 0.044962, 0.046441, 0.107639, 0.102042, 0.138802, 0.111498, 0.115412, 0.333947, 0.3265, 0.126258, 0.105586, 0.107275, 0.117437]"
O=S(=O)(CCCS(=O)(=O)c1ccccc1)c1ccccc1,"[-0.584217, 1.082539, -0.583975, -0.30096, -0.074531, -0.30221, 1.081201, -0.584137, -0.582259, -0.114705, -0.083509, -0.089554, -0.067318, -0.089245, -0.08457, -0.112237, -0.084037, -0.089245, -0.069105, -0.091383, -0.083625, 0.136889, 0.137353, 0.095679, 0.096446, 0.1388, 0.13679, 0.12123, 0.115506, 0.108425, 0.115258, 0.121584, 0.121133, 0.114393, 0.11196, 0.115031, 0.120607]"
NCC1CC(=O)N(c2ccc(Br)s2)C1,"[-0.683743, 0.033304, 0.015073, -0.298991, 0.52907, -0.526775, -0.156011, 0.130809, -0.235653, -0.14758, -0.011286, -0.071922, 0.036049, -0.041551, 0.282832, 0.282709, 0.03725, 0.069094, 0.067785, 0.126959, 0.129198, 0.138117, 0.140627, 0.074432, 0.080202]"
Nc1c(C(=O)NCc2cc(-c3ccccc3)on2)cn2ccccc12,"[-0.643302, 0.184587, -0.248079, 0.549213, -0.551719, -0.421395, -0.013158, 0.192999, -0.323887, 0.196613, 0.018533, -0.118039, -0.096139, -0.091708, -0.091909, -0.119725, -0.066602, -0.288697, -0.143502, 0.094266, -0.043708, -0.153335, -0.133904, -0.13774, 0.000752, 0.318089, 0.317995, 0.296135, 0.098208, 0.104285, 0.164814, 0.116721, 0.108814, 0.103964, 0.107861, 0.115502, 0.124207, 0.120849, 0.122777, 0.105948, 0.123416]"
O=C1N(c2c(C)cccc2C)C(=O)c2c1cccc2,"[-0.466791, 0.498978, -0.271393, 0.065056, 0.103609, -0.370901, -0.166377, -0.084934, -0.167523, 0.101617, -0.371383, 0.497396, -0.46462, -0.072056, -0.072332, -0.07341, -0.076267, -0.076782, -0.07128, 0.120559, 0.123814, 0.124235, 0.107844, 0.105538, 0.110415, 0.124737, 0.124684, 0.120505, 0.124445, 0.115136, 0.115425, 0.122056]"
CCN(CC(C)C#N)Cn1nnc2ccccc2c1=O,"[-0.360735, 0.019348, -0.195164, -0.064048, 0.035807, -0.359835, 0.291108, -0.465962, 0.043073, -0.047586, -0.041289, -0.245541, 0.179453, -0.138771, -0.059844, -0.084271, -0.075946, -0.097799, 0.455445, -0.520556, 0.109496, 0.104169, 0.114521, 0.066853, 0.06289, 0.089898, 0.070187, 0.09844, 0.12195, 0.121406, 0.115962, 0.090416, 0.090567, 0.127484, 0.114863, 0.115366, 0.118647]"
Cc1c(S(N)(=O)=O)csc1S(N)(=O)=O,"[-0.39939, 0.210886, -0.185242, 1.255593, -0.793948, -0.60067, -0.598237, -0.143977, 0.198055, -0.283563, 1.261639, -0.802403, -0.577623, -0.596801, 0.143769, 0.144739, 0.143032, 0.365322, 0.364179, 0.17188, 0.356043, 0.366717]"
COc1ccc(Br)c(C(C)(O)CN)c1,"[-0.130906, -0.213741, 0.266206, -0.203718, -0.117755, 0.040858, -0.122572, -0.007729, 0.347189, -0.437226, -0.561649, -0.003104, -0.680013, -0.275194, 0.096853, 0.099979, 0.109746, 0.133978, 0.119035, 0.118596, 0.126677, 0.121842, 0.378918, 0.05862, 0.054825, 0.279728, 0.284258, 0.116302]"
CCC(CC)n1ccc(C(=O)OC(C)c2ccccn2)n1,"[-0.324048, -0.127447, 0.092316, -0.134491, -0.320909, 0.131863, -0.07534, -0.227987, 0.007404, 0.571512, -0.517877, -0.309611, 0.189746, -0.397238, 0.198161, -0.176737, -0.036539, -0.16032, 0.100023, -0.377684, -0.298149, 0.107617, 0.104927, 0.101121, 0.077145, 0.082505, 0.078429, 0.083188, 0.077734, 0.102766, 0.10895, 0.106936, 0.134663, 0.145474, 0.067466, 0.127202, 0.130358, 0.123126, 0.119788, 0.112317, 0.118548, 0.083094]"
COC(=O)C(NC(=O)c1ccccc1Cl)C(F)(F)F,"[-0.12604, -0.236058, 0.580287, -0.487725, -0.154072, -0.429367, 0.556819, -0.521085, -0.103349, -0.08853, -0.099501, -0.065937, -0.154521, 0.129987, -0.105059, 0.73674, -0.244381, -0.239217, -0.231651, 0.110016, 0.118833, 0.109472, 0.15584, 0.305903, 0.124838, 0.11229, 0.115319, 0.130147]"
O=c1n([C@@H]2O[C@]3(CO)[C@@H](OC3)[C@H]2O)cc(C)c(=O)[nH]1,"[-0.586232, 0.649443, -0.216414, 0.223093, -0.342008, 0.188729, 0.034656, -0.533489, 0.056144, -0.306373, -0.036761, 0.127323, -0.538078, 0.018787, -0.070638, -0.341977, 0.540032, -0.54083, -0.489071, 0.084528, 0.068519, 0.087155, 0.378154, 0.078059, 0.09536, 0.089248, 0.076729, 0.370639, 0.115781, 0.120938, 0.121393, 0.122236, 0.354927]"
CCN(C(=O)N1CCOCC1CC(=O)c1cccs1)C(C)C,"[-0.358555, 0.032394, -0.218126, 0.565509, -0.584202, -0.316998, -0.056487, 0.029874, -0.289252, -0.004082, 0.121772, -0.320232, 0.473908, -0.46229, -0.134931, -0.09565, -0.119301, -0.161195, 0.094705, 0.223644, -0.391771, -0.393625, 0.106942, 0.115542, 0.105328, 0.064568, 0.069273, 0.082483, 0.076441, 0.058338, 0.074078, 0.064061, 0.07937, 0.069382, 0.122831, 0.116329, 0.134194, 0.13308, 0.155047, 0.051898, 0.110363, 0.123979, 0.11336, 0.108509, 0.114176, 0.115319]"
O=C(Nc1cccc(Cl)c1)ON=C1C[C@@H]2CC[C@H]1C2,"[-0.586149, 0.707534, -0.457855, 0.279767, -0.226059, -0.049307, -0.20124, 0.17918, -0.14261, -0.276074, -0.176604, -0.243617, 0.239961, -0.239226, 0.028665, -0.163263, -0.147192, -0.044223, -0.201772, 0.3394, 0.105173, 0.110548, 0.130315, 0.141347, 0.117098, 0.112399, 0.065511, 0.076247, 0.076609, 0.085538, 0.080281, 0.088705, 0.098609, 0.092306]"
O=C(OCCCC)C1=C(c2c3c([nH]c2C)cccc3)C(=O)N(C)C1=O,"[-0.514029, 0.620825, -0.285063, 0.067649, -0.162434, -0.071941, -0.329703, -0.253629, 0.014373, -0.140807, -0.020825, 0.164757, -0.33275, 0.263779, -0.408114, -0.200434, -0.103122, -0.12721, -0.120229, 0.482086, -0.455169, -0.202355, -0.190143, 0.504028, -0.470965, 0.071052, 0.071422, 0.085128, 0.082613, 0.064809, 0.066217, 0.100538, 0.098086, 0.099075, 0.330577, 0.133371, 0.142778, 0.140566, 0.122028, 0.103365, 0.103659, 0.110246, 0.108206, 0.11843, 0.119261]"
CC(CO)NC(=O)C1(N(C)Cc2ccccc2)Cc2ccccc2C1,"[-0.391531, 0.175903, 0.067951, -0.586154, -0.443239, 0.499393, -0.50646, 0.110784, -0.170266, -0.236774, -0.076022, 0.082284, -0.161267, -0.097006, -0.117235, -0.092668, -0.14245, -0.253393, 0.058511, -0.149294, -0.106464, -0.106294, -0.146191, 0.057289, -0.233898, 0.117505, 0.119287, 0.127033, 0.059654, 0.065423, 0.042273, 0.355084, 0.27384, 0.07455, 0.106126, 0.099687, 0.088407, 0.070339, 0.106573, 0.100112, 0.099744, 0.101583, 0.102697, 0.100628, 0.109494, 0.113998, 0.102959, 0.103688, 0.115056, 0.105183, 0.103569]"
O[N+]1(C)CCN(C2=Nc3c(cccc3)/C(=C\C#N)c3c2cccc3)CC1,"[-0.398688, 0.342416, -0.282611, -0.12391, -0.064802, -0.222206, 0.318805, -0.406996, 0.194615, -0.033999, -0.114402, -0.093319, -0.073775, -0.163336, 0.095743, -0.206999, 0.326826, -0.44991, 0.036751, -0.051296, -0.100344, -0.092486, -0.061606, -0.129078, -0.057339, -0.123004, 0.387492, 0.161067, 0.164721, 0.165213, 0.136786, 0.144345, 0.07313, 0.134546, 0.118203, 0.114924, 0.109853, 0.12222, 0.155625, 0.110563, 0.11761, 0.117455, 0.122383, 0.079857, 0.119271, 0.144115, 0.135572]"
COc1cc(-c2nnc3n2N=C(C(C)C)CS3)cc(OC)c1OC,"[-0.132259, -0.180667, 0.179424, -0.286612, 0.056113, 0.21055, -0.287988, -0.293697, 0.149475, 0.063125, -0.261122, 0.239488, 0.053686, -0.361113, -0.358005, -0.223669, -0.003695, -0.267878, 0.1811, -0.187824, -0.132017, 0.018738, -0.200788, -0.134496, 0.108922, 0.103057, 0.104401, 0.118764, 0.076663, 0.119083, 0.108287, 0.114368, 0.114117, 0.105948, 0.118608, 0.143328, 0.136704, 0.121662, 0.092917, 0.099703, 0.095424, 0.089444, 0.099179, 0.089551]"
O=C1CC(c2ccc(Br)cc2)C(=O)CN1,"[-0.603266, 0.574021, -0.283497, -0.120112, 0.082624, -0.123416, -0.129254, 0.110941, -0.143036, -0.135689, -0.122608, 0.461049, -0.45799, -0.106695, -0.409253, 0.126435, 0.13482, 0.116089, 0.117017, 0.124663, 0.125475, 0.115281, 0.121349, 0.102204, 0.32285]"
O=C(O)C=C(c1ccc(F)c(F)c1F)C(F)(F)F,"[-0.536354, 0.675658, -0.541442, -0.218278, -0.052984, -0.046684, -0.087975, -0.212826, 0.213723, -0.121736, 0.066276, -0.096765, 0.16344, -0.105785, 0.761001, -0.247464, -0.238657, -0.243661, 0.430871, 0.156543, 0.130788, 0.152311]"
CC1(C)C(NCCc2ccc(S(N)(=O)=O)cc2)C1(C)C,"[-0.369312, 0.130054, -0.362531, -0.018262, -0.424961, 0.024176, -0.203558, 0.136532, -0.145359, -0.07449, -0.132659, 1.235213, -0.813854, -0.606168, -0.606473, -0.073704, -0.144725, 0.109794, -0.361516, -0.364063, 0.105414, 0.10866, 0.102662, 0.107939, 0.104004, 0.112711, 0.068762, 0.233761, 0.046519, 0.068285, 0.091969, 0.09225, 0.120828, 0.122015, 0.359067, 0.359774, 0.12281, 0.116004, 0.100556, 0.108009, 0.105419, 0.103847, 0.102121, 0.102478]"
O=C(OC)/C(C#N)=C1\N=NNN1c1ccc(OC)cc1,"[-0.527237, 0.611015, -0.253217, -0.124239, -0.288688, 0.303803, -0.46646, 0.263793, -0.249888, 0.015054, -0.110078, -0.033352, 0.091743, -0.126273, -0.219557, 0.272865, -0.203443, -0.135989, -0.184168, -0.12686, 0.106117, 0.10579, 0.111716, 0.329329, 0.130334, 0.127313, 0.098576, 0.102806, 0.114298, 0.137648, 0.127249]"
O=C1Nc2c(cccc2C)N(CC)c2ncccc21,"[-0.565214, 0.551697, -0.407723, 0.081465, 0.09984, -0.183074, -0.095947, -0.172154, 0.083169, -0.368334, -0.22263, 0.048298, -0.365719, 0.319483, -0.3554, 0.11724, -0.17912, -0.023585, -0.177233, 0.318053, 0.117145, 0.10563, 0.109765, 0.119869, 0.126637, 0.119722, 0.072766, 0.07193, 0.099644, 0.106033, 0.113289, 0.086135, 0.124812, 0.123514]"
N(NC(=N)N)=C1[C@]2(c3ccccc3)C[C@@H]3C[C@H]1C[C@H](C2)C3,"[-0.22991, -0.306913, 0.634663, -0.848839, -0.711701, 0.14399, 0.056132, 0.0608, -0.153023, -0.100971, -0.115331, -0.097061, -0.134685, -0.208227, 0.04046, -0.187725, -0.007569, -0.185587, 0.040332, -0.205425, -0.189087, 0.260878, 0.322105, 0.323741, 0.340728, 0.101188, 0.098166, 0.098845, 0.098731, 0.100137, 0.080343, 0.082905, 0.053806, 0.079616, 0.078719, 0.064348, 0.080841, 0.078671, 0.053727, 0.081027, 0.082554, 0.074037, 0.070565]"
S(c1nc(N2CSCC2)cc(CCO)n1)C,"[-0.067437, 0.360171, -0.487389, 0.381677, -0.138155, -0.030026, -0.139273, -0.152633, -0.001663, -0.38887, 0.332783, -0.224914, 0.13264, -0.567871, -0.456493, -0.344954, 0.088584, 0.093303, 0.101356, 0.118182, 0.087476, 0.070286, 0.136194, 0.108342, 0.10745, 0.04315, 0.04242, 0.373219, 0.151578, 0.135703, 0.135166]"
CC1CN(C(=O)n2ccnc2)c2ccccc2S1,"[-0.355702, 0.057949, -0.057863, -0.22949, 0.590854, -0.528649, -0.12151, -0.102255, -0.03079, -0.386319, 0.134852, 0.13304, -0.150322, -0.100994, -0.09078, -0.135366, -0.007427, -0.111884, 0.115152, 0.122349, 0.125732, 0.080617, 0.099886, 0.091339, 0.137622, 0.125533, 0.129932, 0.126071, 0.108202, 0.110766, 0.119456]"
Clc1n(C(=O)C)c2c(cccc2)c1NC(=O)CCl,"[-0.035916, 0.111078, -0.191428, 0.626422, -0.501682, -0.481747, 0.14019, -0.048892, -0.114984, -0.110425, -0.094008, -0.183988, 0.0421, -0.412014, 0.575673, -0.551714, -0.184586, -0.121007, 0.163999, 0.16639, 0.153672, 0.113753, 0.108168, 0.108194, 0.117182, 0.325441, 0.151631, 0.128496]"
CC1CCC(=CC(=O)N2CC(n3cc(C(C)(C)O)nn3)C2)CC1,"[-0.371419, 0.083621, -0.156025, -0.176182, 0.19248, -0.369151, 0.533954, -0.562387, -0.200504, -0.079868, 0.073973, 0.117362, -0.15579, 0.065282, 0.403156, -0.433734, -0.432703, -0.593398, -0.264354, -0.153776, -0.078803, -0.176306, -0.15391, 0.099731, 0.102067, 0.103908, 0.037198, 0.07394, 0.075278, 0.089879, 0.090374, 0.125358, 0.093256, 0.089258, 0.095524, 0.152206, 0.127949, 0.120357, 0.121284, 0.127966, 0.12432, 0.120844, 0.388866, 0.093589, 0.100077, 0.09549, 0.095887, 0.06679, 0.077086]"
O=C1O[C@H]2[C@@H](N1C1CCCC1)CN(c1nc(C)ccc1C(=O)N)C2,"[-0.575203, 0.66373, -0.333006, 0.171956, 0.059746, -0.311652, 0.164218, -0.194182, -0.124115, -0.117086, -0.179067, -0.072212, -0.122624, 0.313223, -0.452601, 0.341416, -0.404881, -0.263362, -0.045294, -0.218014, 0.6184, -0.580445, -0.700009, -0.091122, 0.068532, 0.076936, 0.059509, 0.085036, 0.08756, 0.072977, 0.060839, 0.067249, 0.068922, 0.083778, 0.082499, 0.074576, 0.075227, 0.127443, 0.126059, 0.127655, 0.121436, 0.113852, 0.34988, 0.33715, 0.092759, 0.092313]"
N#CC(C(=O)c1cscn1)c1nc2cc(Cl)ccc2c(=O)[nH]1,"[-0.421845, 0.308993, -0.206463, 0.424972, -0.39242, 0.068215, -0.199679, 0.153036, 0.024424, -0.294584, 0.412893, -0.451596, 0.261089, -0.225166, 0.18461, -0.117576, -0.159678, -0.046429, -0.147559, 0.554123, -0.550298, -0.419168, 0.157608, 0.172632, 0.153436, 0.151911, 0.135252, 0.125623, 0.343643]"
COc1c(Cl)cc(Cl)cc1C1CNCC(C)O1,"[-0.134424, -0.226447, 0.134872, 0.071678, -0.091253, -0.219828, 0.165555, -0.126877, -0.199167, -0.03073, 0.146183, -0.061466, -0.421344, -0.062285, 0.219851, -0.395465, -0.321293, 0.093654, 0.112876, 0.088143, 0.146013, 0.125975, 0.060257, 0.079769, 0.081992, 0.244932, 0.065088, 0.078204, 0.022559, 0.119538, 0.118671, 0.114768]"
COc1ccccc1C(C)=CC(=O)N[C@H]1[C@@H]2CCO[C@@H]2C1(C)C,"[-0.129152, -0.192481, 0.220004, -0.23905, -0.075872, -0.138388, -0.122191, -0.061113, 0.19018, -0.381589, -0.342016, 0.589041, -0.577915, -0.43137, 0.088054, -0.079542, -0.181416, 0.06812, -0.309453, 0.111639, 0.122146, -0.375211, -0.38114, 0.097421, 0.09534, 0.107995, 0.117382, 0.103796, 0.103638, 0.103557, 0.118897, 0.128434, 0.121938, 0.129681, 0.284429, 0.072146, 0.076357, 0.090032, 0.081165, 0.059896, 0.041621, 0.043716, 0.113165, 0.102482, 0.108257, 0.102017, 0.116452, 0.108902]"
CCCS(=O)(=O)c1cc(N)cc2c1CC(C(F)(F)F)O2,"[-0.323355, -0.05128, -0.308245, 1.093677, -0.59267, -0.575415, -0.109368, -0.269095, 0.33486, -0.679336, -0.322089, 0.244027, -0.047868, -0.203827, 0.025335, 0.714474, -0.245896, -0.248724, -0.231426, -0.247415, 0.108541, 0.102629, 0.103239, 0.078543, 0.077978, 0.135672, 0.130943, 0.129133, 0.338656, 0.341269, 0.152918, 0.116401, 0.118274, 0.109436]"
Cc1snc(SCC(=O)c2ccccc2Cl)c1C#N,"[-0.36821, 0.111537, 0.208972, -0.375786, 0.168583, 0.003871, -0.274199, 0.47415, -0.43618, -0.093805, -0.088372, -0.098869, -0.069492, -0.155443, 0.124134, -0.098973, -0.115174, 0.290024, -0.431014, 0.153358, 0.145648, 0.147853, 0.147418, 0.156169, 0.118742, 0.111762, 0.110767, 0.13253]"
C=C(C(=O)O)c1ccc2c(=O)c3ccccc3ccc2c1,"[-0.247205, -0.050835, 0.648276, -0.549013, -0.548998, 0.08668, -0.124287, -0.100662, -0.063994, 0.425227, -0.457773, -0.063301, -0.108882, -0.09308, -0.082276, -0.141246, 0.088542, -0.138122, -0.13972, 0.09509, -0.181683, 0.148622, 0.150502, 0.422431, 0.117094, 0.120022, 0.116305, 0.110413, 0.106444, 0.113906, 0.11259, 0.112263, 0.116671]"
Clc1ccc(S(=O)(=O)N2C(=O)N(CCC)C(=O)C2)cc1,"[-0.115547, 0.182413, -0.156108, -0.023757, -0.130836, 1.155992, -0.541146, -0.549813, -0.375734, 0.609824, -0.532659, -0.241702, -0.002352, -0.103013, -0.326485, 0.528864, -0.501737, -0.141192, -0.052888, -0.157034, 0.144183, 0.1329, 0.091531, 0.087508, 0.076374, 0.078665, 0.106176, 0.104369, 0.103645, 0.138412, 0.137345, 0.131532, 0.142272]"
NC1CCN(C(=O)Nc2cc(F)c(C(F)(F)F)c(F)c2)C1,"[-0.736776, 0.214235, -0.202328, -0.011939, -0.283283, 0.636069, -0.529277, -0.450586, 0.339755, -0.35484, 0.36405, -0.135624, -0.422025, 0.813898, -0.25661, -0.252343, -0.252597, 0.362269, -0.138771, -0.3672, -0.095937, 0.290303, 0.281606, 0.044305, 0.090882, 0.085996, 0.062969, 0.078903, 0.32575, 0.164802, 0.165823, 0.09631, 0.072209]"
CC(C)Cn1c(=O)c(C(=O)Nc2nccs2)c(O)c2ccccc12,"[-0.365911, 0.105959, -0.368148, -0.056894, -0.154329, 0.491751, -0.542428, -0.352994, 0.595472, -0.496697, -0.414256, 0.327945, -0.434856, 0.040466, -0.257124, 0.058437, 0.329872, -0.438199, -0.121673, -0.101875, -0.121768, -0.051563, -0.185357, 0.193218, 0.109567, 0.104248, 0.108754, 0.059274, 0.101075, 0.10303, 0.110487, 0.090558, 0.083944, 0.328955, 0.114745, 0.161667, 0.397974, 0.102395, 0.114421, 0.114755, 0.115103]"
CC1(C)[C@@H](N)CC[C@H]1Nc1c(C(N)=O)cnn2cccc12,"[-0.378801, 0.114107, -0.388312, 0.163953, -0.729522, -0.175747, -0.172792, 0.106876, -0.327466, 0.229884, -0.285992, 0.60099, -0.701265, -0.609777, 0.060459, -0.350561, 0.199009, -0.118341, -0.182121, -0.220726, 0.003523, 0.113445, 0.110584, 0.112694, 0.105772, 0.110701, 0.105074, 0.044118, 0.284493, 0.288004, 0.082785, 0.077789, 0.085628, 0.085091, 0.062098, 0.271562, 0.349444, 0.356686, 0.107334, 0.137999, 0.140279, 0.131042]"
O=C(NN=Cc1c(O)cc(O)c(OC)c1)c1ccncc1,"[-0.506005, 0.507084, -0.289467, -0.166186, 0.047346, -0.105679, 0.332934, -0.476128, -0.373644, 0.255015, -0.462083, 0.109038, -0.219094, -0.136007, -0.220589, 0.004843, -0.172275, 0.101848, -0.343122, 0.104596, -0.164047, 0.297446, 0.102963, 0.354763, 0.155849, 0.404397, 0.098684, 0.089557, 0.09058, 0.132624, 0.12854, 0.092771, 0.089564, 0.133882]"
S(c1ncc([N+]([O-])=O)c(C)c1)c1nccn1C,"[-0.051042, 0.234143, -0.34285, 0.099432, -0.067636, 0.594095, -0.379164, -0.409211, 0.212018, -0.385184, -0.232359, 0.17351, -0.409626, -0.034734, -0.117141, 0.058378, -0.234828, 0.110732, 0.129859, 0.140431, 0.140726, 0.136878, 0.121761, 0.135799, 0.120009, 0.135866, 0.120137]"
CCC(C(=O)O)C(C)CC(=O)Nc1ccccc1Cl,"[-0.33453, -0.09283, -0.162912, 0.673556, -0.577647, -0.537644, 0.092231, -0.365294, -0.3117, 0.582458, -0.533705, -0.421283, 0.186666, -0.168165, -0.088111, -0.10072, -0.150034, 0.048674, -0.096315, 0.096457, 0.106447, 0.102913, 0.082576, 0.061666, 0.089173, 0.426591, 0.060921, 0.107643, 0.113601, 0.109588, 0.1276, 0.107203, 0.280543, 0.135608, 0.110752, 0.113001, 0.125019]"
COc1ccccc1N1CCN(CC(C)(C)C#N)CC1,"[-0.131548, -0.191766, 0.169991, -0.235367, -0.105837, -0.126468, -0.195089, 0.07464, -0.179016, -0.045058, -0.046073, -0.183559, -0.090712, 0.180742, -0.380096, -0.384377, 0.272178, -0.474725, -0.060004, -0.051908, 0.107977, 0.096751, 0.095358, 0.112928, 0.102358, 0.102324, 0.107442, 0.082433, 0.062353, 0.059391, 0.072852, 0.074642, 0.078874, 0.124721, 0.119987, 0.121044, 0.125854, 0.125768, 0.120171, 0.084886, 0.059663, 0.061239, 0.085038]"
O=C(OCC)[C@@H](C(=O)Nc1c2nc[nH]c2ccc1)CC=C,"[-0.532024, 0.607084, -0.278315, 0.123464, -0.377118, -0.25468, 0.563337, -0.508877, -0.398298, 0.196564, 0.03677, -0.446185, 0.188076, -0.324434, 0.153887, -0.221791, -0.079385, -0.225355, -0.136088, -0.019201, -0.349931, 0.068576, 0.071235, 0.115472, 0.118567, 0.122378, 0.120166, 0.304084, 0.112721, 0.339544, 0.124229, 0.108531, 0.128043, 0.098725, 0.094537, 0.085328, 0.137113, 0.133251]"
Cc1cc(Cl)c2nc(C(C)C)c(C(C)O)n2c1,"[-0.364408, 0.113515, -0.216794, 0.063031, -0.091228, 0.202077, -0.479065, 0.119768, 0.087756, -0.353517, -0.353515, -0.057069, 0.270952, -0.419761, -0.564828, 0.043589, -0.089608, 0.121202, 0.121341, 0.121489, 0.136229, 0.049434, 0.109835, 0.102923, 0.105085, 0.111935, 0.104577, 0.101121, 0.038749, 0.122944, 0.117007, 0.12353, 0.387022, 0.114684]"
O=C(NN=C[C@H]1[C@H]2C[C@@H](C1)CC2)Cc1ccccc1,"[-0.556155, 0.575492, -0.302901, -0.181277, 0.027736, -0.027949, -0.002788, -0.206881, 0.022631, -0.190489, -0.156385, -0.155671, -0.309278, 0.130268, -0.151639, -0.097288, -0.110113, -0.094958, -0.15403, 0.29506, 0.083499, 0.066039, 0.058252, 0.07897, 0.086815, 0.054889, 0.075431, 0.082126, 0.069961, 0.070148, 0.071166, 0.071853, 0.125919, 0.125882, 0.107794, 0.103275, 0.102586, 0.101935, 0.110073]"
CC(=O)Nc1nc(CCc2ccc(N=CN)cc2)cs1,"[-0.488359, 0.651482, -0.558289, -0.427412, 0.325251, -0.493352, 0.241614, -0.17724, -0.15685, 0.079436, -0.14485, -0.209121, 0.225388, -0.526072, 0.333116, -0.63378, -0.19351, -0.137687, -0.304325, 0.031841, 0.164315, 0.161692, 0.155636, 0.345098, 0.095703, 0.095863, 0.085304, 0.085706, 0.108489, 0.115806, 0.077654, 0.339762, 0.349482, 0.114099, 0.101763, 0.166346]"
COc1cc(=O)n(Cc2ccccc2)c(=O)n1Cc1ccccc1,"[-0.12718, -0.188893, 0.412049, -0.525848, 0.564814, -0.544516, -0.252257, -0.044256, 0.075533, -0.14664, -0.096147, -0.109176, -0.098648, -0.14314, 0.591947, -0.551178, -0.226623, -0.05053, 0.073789, -0.146889, -0.097173, -0.101319, -0.096258, -0.140278, 0.118797, 0.110311, 0.111138, 0.170328, 0.101569, 0.094632, 0.110999, 0.102435, 0.101485, 0.103704, 0.112219, 0.097701, 0.107249, 0.103151, 0.10336, 0.100278, 0.106125, 0.113336]"
C/C1=C/CC(C)(C)/C=C\C(=O)[C@H](C)[C@@H](N(C)C)CC1,"[-0.370275, 0.131143, -0.200777, -0.168338, 0.220785, -0.392431, -0.390488, -0.00927, -0.26321, 0.469983, -0.446556, -0.101687, -0.345008, 0.097502, -0.154491, -0.228096, -0.222382, -0.186032, -0.166518, 0.109816, 0.110076, 0.111742, 0.086467, 0.079939, 0.08431, 0.105199, 0.113601, 0.108988, 0.117619, 0.103761, 0.108872, 0.091129, 0.107178, 0.070896, 0.108028, 0.106332, 0.100938, 0.054001, 0.099231, 0.099056, 0.073658, 0.097452, 0.099218, 0.074427, 0.070013, 0.073926, 0.077769, 0.082505]"
S(C(C(=O)NC(=O)NCC)C)Cc1c(C)cccc1,"[-0.116618, -0.076025, 0.548333, -0.508237, -0.539689, 0.703364, -0.61069, -0.425372, 0.092708, -0.370513, -0.336673, -0.18335, 0.050277, 0.114285, -0.376384, -0.16244, -0.098147, -0.113245, -0.147327, 0.099228, 0.33012, 0.311315, 0.072166, 0.056368, 0.121059, 0.112579, 0.104808, 0.122723, 0.122451, 0.121948, 0.10445, 0.107645, 0.121076, 0.119228, 0.115314, 0.105506, 0.099805, 0.10352, 0.104434]"
Clc1ccc(CN2C3=NCCN3C(=S)c3nc[nH]c32)cc1,"[-0.134896, 0.156988, -0.153316, -0.13589, 0.056114, -0.053431, -0.160058, 0.406757, -0.520037, 0.021696, -0.032889, -0.13026, 0.225197, -0.463911, -0.017863, -0.379465, 0.162695, -0.315545, 0.230496, -0.103045, -0.144834, 0.133265, 0.114943, 0.096323, 0.111207, 0.079932, 0.07973, 0.089874, 0.088207, 0.118082, 0.328902, 0.113821, 0.13121]"
CCC1(C)Nc2cc(C)c(C)cc2N(C(C)(C)C(=O)O)C1=O,"[-0.322358, -0.149689, 0.192464, -0.401081, -0.426458, 0.155599, -0.27396, 0.104022, -0.364334, 0.075441, -0.359592, -0.230947, 0.087749, -0.208018, 0.21025, -0.401633, -0.4037, 0.621516, -0.556748, -0.545602, 0.448317, -0.496995, 0.103636, 0.107306, 0.10057, 0.084785, 0.088626, 0.12159, 0.119928, 0.122266, 0.28091, 0.11967, 0.114623, 0.112503, 0.116617, 0.109561, 0.110752, 0.116573, 0.107042, 0.122032, 0.130516, 0.130857, 0.13626, 0.127346, 0.133767, 0.428022]"
NCC(=O)NS(=O)(=O)c1nc2ccc(O)cc2s1,"[-0.653032, -0.077012, 0.573316, -0.529629, -0.594864, 1.192353, -0.523487, -0.565139, -0.027393, -0.286823, 0.153085, -0.108423, -0.207148, 0.348599, -0.479687, -0.291078, 0.027601, 0.074593, 0.289141, 0.287881, 0.10547, 0.104923, 0.353889, 0.139881, 0.139891, 0.403589, 0.149504]"
Cc1ccnc2c1c1c(n2-c2ccccc2)C(C)NCC1,"[-0.364719, 0.177954, -0.25882, 0.090414, -0.410395, 0.260336, -0.140487, -0.051169, 0.049797, -0.115449, 0.185687, -0.17318, -0.083343, -0.113072, -0.080409, -0.164505, 0.16408, -0.384725, -0.451054, 0.012904, -0.162584, 0.120896, 0.123326, 0.119037, 0.115832, 0.077383, 0.119109, 0.107357, 0.106251, 0.108138, 0.123203, 0.030128, 0.102702, 0.114579, 0.116818, 0.257301, 0.036573, 0.066421, 0.08075, 0.086937]"
S1c2nc(SC)nc(N(C)C)c2C(O)n2c3c(nc21)cccc3,"[0.022064, 0.226445, -0.419768, 0.367769, -0.037056, -0.346454, -0.455519, 0.356909, -0.119394, -0.220381, -0.224606, -0.209303, 0.339219, -0.564672, -0.170308, 0.094602, 0.159325, -0.466228, 0.260209, -0.154717, -0.116557, -0.099186, -0.188575, 0.138831, 0.15487, 0.141598, 0.109381, 0.111478, 0.093781, 0.096835, 0.116855, 0.101948, 0.046334, 0.39183, 0.124936, 0.107539, 0.107418, 0.122547]"
O=C1C(=C)[C@H]2[C@@H](O)[C@]13[C@H]([C@]1(C)O[C@H]3CC3=C1C(=O)CC3(C)C)CC2,"[-0.445841, 0.392457, -0.018757, -0.272698, -0.082456, 0.189012, -0.539085, -0.134104, -0.070722, 0.318148, -0.411059, -0.354929, 0.189566, -0.254386, 0.109981, -0.218324, 0.468879, -0.496129, -0.331763, 0.19808, -0.382007, -0.381802, -0.152206, -0.136493, 0.147054, 0.143023, 0.086489, 0.053912, 0.371697, 0.079013, 0.127907, 0.127542, 0.124242, 0.062872, 0.118559, 0.113195, 0.126641, 0.124826, 0.119278, 0.111833, 0.112842, 0.115491, 0.110621, 0.115644, 0.095925, 0.070705, 0.074472, 0.082856]"
CC(=C(C#N)C#N)c1ccc(NC(=O)CCC(=O)O)cc1,"[-0.39732, 0.21133, -0.082555, 0.293388, -0.413326, 0.283158, -0.411699, 0.009239, -0.108924, -0.173067, 0.234521, -0.448722, 0.587471, -0.571456, -0.246292, -0.262554, 0.707384, -0.569497, -0.568031, -0.17353, -0.111178, 0.148014, 0.162331, 0.142826, 0.123249, 0.130149, 0.327069, 0.107623, 0.123634, 0.136166, 0.132875, 0.428183, 0.12806, 0.121482]"
O=C1c2c(cccc2)OC(CCC)C1n1cncc1,"[-0.438302, 0.409287, -0.173858, 0.265551, -0.216276, -0.038201, -0.136251, -0.057334, -0.253399, 0.156895, -0.195357, -0.066496, -0.325611, -0.07435, -0.004659, 0.079718, -0.408524, -0.048174, -0.117643, 0.137654, 0.11189, 0.113348, 0.114307, 0.057822, 0.095137, 0.084064, 0.069081, 0.067171, 0.099949, 0.098741, 0.101481, 0.119278, 0.120164, 0.119112, 0.133786]"
COC(=O)c1cnc(Oc2cccc3cccnc23)cc1C(F)(F)F,"[-0.121944, -0.252602, 0.561111, -0.509604, -0.143789, 0.135241, -0.399203, 0.448088, -0.239068, 0.189114, -0.185822, -0.073822, -0.150088, 0.045335, -0.082122, -0.152632, 0.119289, -0.335257, 0.103182, -0.234166, -0.046267, 0.765751, -0.251207, -0.241334, -0.24202, 0.110752, 0.106191, 0.106611, 0.103737, 0.143255, 0.114483, 0.114023, 0.122164, 0.122763, 0.086471, 0.163384]"
Cc1nc(N2CCC(Cc3ccc(CO)cc3)C2)c(Cl)c(=O)[nH]1,"[-0.443618, 0.497641, -0.509335, 0.305206, -0.102135, -0.009788, -0.177755, 0.033085, -0.207658, 0.106986, -0.147969, -0.15107, 0.038701, 0.083313, -0.552076, -0.139526, -0.15287, -0.060166, -0.218622, -0.08656, 0.510156, -0.582409, -0.435447, 0.148691, 0.146406, 0.14586, 0.072426, 0.067673, 0.083411, 0.089839, 0.058689, 0.08999, 0.087036, 0.104477, 0.106186, 0.050808, 0.073499, 0.376024, 0.103519, 0.105467, 0.080433, 0.069177, 0.342308]"
O=C1c2c(cccc2)O[C@@H]2[C@@]1(C#N)[C@H](OC)C=CC2,"[-0.410151, 0.418391, -0.177446, 0.262182, -0.210713, -0.035406, -0.132904, -0.054299, -0.26417, 0.179881, -0.108445, 0.285386, -0.429265, 0.177368, -0.2495, -0.136748, -0.196094, -0.080198, -0.190081, 0.13677, 0.112429, 0.112839, 0.119076, 0.079202, 0.055681, 0.084755, 0.086672, 0.110036, 0.126168, 0.108822, 0.114488, 0.105272]"
Cc1sc(C(=O)Nc2nnn[nH]2)c(OC(C)C)c1Cl,"[-0.366039, 0.088449, 0.073933, -0.275128, 0.578421, -0.513726, -0.440561, 0.476778, -0.406157, -0.105608, -0.133342, -0.226297, 0.225635, -0.261393, 0.297874, -0.407043, -0.401811, -0.064409, -0.040392, 0.142443, 0.143629, 0.148595, 0.340012, 0.362344, 0.038299, 0.125748, 0.126882, 0.107741, 0.121301, 0.120229, 0.123592]"
[O-][N+](=O)c1c(O)oc2c(cc(OCCOc3ccccc3)cc2)c1=O,"[-0.402781, 0.635324, -0.37588, -0.297052, 0.521982, -0.457008, -0.223512, 0.213913, -0.108699, -0.18124, 0.256199, -0.236103, 0.034443, 0.037478, -0.254237, 0.265538, -0.2231, -0.074277, -0.143704, -0.066293, -0.250275, -0.197346, -0.158191, 0.412739, -0.45857, 0.440755, 0.144491, 0.076156, 0.076113, 0.076249, 0.07525, 0.129838, 0.1053, 0.103136, 0.106147, 0.120891, 0.133392, 0.142935]"
CC(CC#N)Sc1ccccc1NC(=O)N1CCCC(C)C1CO,"[-0.368753, 0.094492, -0.204241, 0.323169, -0.467863, -0.140413, -0.035558, -0.112918, -0.11082, -0.073403, -0.176336, 0.218868, -0.467492, 0.623621, -0.56718, -0.262799, -0.00388, -0.143968, -0.146584, 0.032025, -0.36245, 0.05999, 0.069755, -0.582311, 0.109677, 0.11965, 0.120265, 0.091002, 0.140346, 0.139744, 0.112128, 0.110719, 0.1091, 0.129302, 0.273646, 0.079281, 0.054098, 0.089953, 0.074584, 0.075077, 0.072626, 0.060715, 0.10748, 0.106064, 0.099682, 0.065068, 0.064099, 0.044006, 0.356738]"
Cc1cc(O)c(C(O)C(C)N2CCNCC2)c(C)c1Cl,"[-0.368599, 0.126666, -0.322684, 0.279286, -0.490606, -0.129102, 0.181242, -0.52502, 0.085651, -0.379155, -0.229786, -0.061898, -0.010018, -0.440179, -0.001025, -0.052364, 0.101205, -0.358923, -0.007149, -0.127465, 0.118048, 0.11823, 0.12316, 0.131812, 0.399339, 0.032005, 0.357198, 0.052766, 0.110318, 0.112936, 0.113017, 0.07322, 0.044263, 0.066893, 0.057631, 0.237743, 0.068082, 0.062138, 0.045067, 0.062913, 0.1185, 0.098916, 0.125729]"
COc1cc(C)c(Cl)c(C)c1-c1nnc(CN)s1,"[-0.127754, -0.202606, 0.241992, -0.300768, 0.144901, -0.369866, -0.007833, -0.112806, 0.113185, -0.371019, -0.147341, 0.174961, -0.232107, -0.247272, 0.142153, 0.016731, -0.660753, -0.009529, 0.099274, 0.113696, 0.101073, 0.12901, 0.128025, 0.123377, 0.12249, 0.126525, 0.125086, 0.127375, 0.092985, 0.092203, 0.287448, 0.287164]"
S1C(Nc2ccccc2)=C(C(=O)OCC)C(=O)C1,"[-0.043936, 0.256758, -0.318386, 0.209748, -0.17385, -0.077653, -0.1026, -0.080355, -0.176072, -0.398441, 0.605062, -0.573778, -0.262445, 0.117155, -0.364336, 0.48164, -0.49913, -0.270832, 0.315483, 0.120843, 0.111959, 0.109381, 0.110829, 0.129368, 0.063466, 0.063468, 0.116638, 0.116617, 0.113932, 0.149696, 0.149771]"
CC(C)CNCC1CCCCN1c1nnnn1C,"[-0.366049, 0.107301, -0.360624, -0.01437, -0.446993, -0.037909, 0.1189, -0.180731, -0.117889, -0.14808, -0.021775, -0.237979, 0.314634, -0.354269, -0.079969, -0.186175, 0.084923, -0.23804, 0.101232, 0.101477, 0.09844, 0.047525, 0.103691, 0.102403, 0.102218, 0.038959, 0.055211, 0.211323, 0.063377, 0.046417, 0.058584, 0.095811, 0.083791, 0.069188, 0.072992, 0.084894, 0.079529, 0.070704, 0.079237, 0.141546, 0.132694, 0.123853]"
CC(C)C(SC[C@@H](N)C(=O)O)(c1ccccc1)c1ccccc1,"[-0.367576, 0.077973, -0.3576, 0.037252, -0.14802, -0.205532, 0.082808, -0.681334, 0.644225, -0.537761, -0.553606, 0.056481, -0.147111, -0.089167, -0.107063, -0.090819, -0.124229, 0.06256, -0.132802, -0.091158, -0.107733, -0.09434, -0.137504, 0.108982, 0.106177, 0.09877, 0.052198, 0.110731, 0.100374, 0.104633, 0.098707, 0.102788, 0.091152, 0.294171, 0.296655, 0.423837, 0.112056, 0.100024, 0.099546, 0.10349, 0.098286, 0.100563, 0.100914, 0.099712, 0.10416, 0.10413]"
CNC(C(=O)c1c(C)cc(OC)cc1OC)C(C)C,"[-0.173123, -0.389503, -0.007035, 0.429036, -0.447605, -0.232224, 0.176106, -0.378308, -0.299389, 0.292192, -0.209381, -0.132329, -0.366251, 0.271491, -0.239523, -0.130672, 0.093848, -0.362475, -0.367151, 0.085106, 0.074859, 0.095394, 0.23676, 0.070963, 0.128387, 0.124298, 0.123156, 0.133572, 0.098385, 0.11053, 0.098899, 0.142837, 0.094009, 0.086871, 0.103472, 0.044997, 0.105926, 0.099777, 0.103145, 0.1063, 0.100094, 0.104561]"
Clc1ccc(-c2nnc3n2N=C(C)CC(C)(C)N3)cc1,"[-0.146627, 0.157868, -0.162432, -0.100958, 0.01898, 0.176562, -0.290236, -0.385019, 0.369147, 0.01849, -0.281996, 0.325566, -0.421387, -0.29808, 0.365278, -0.415246, -0.426777, -0.459177, -0.0883, -0.162121, 0.13235, 0.110037, 0.135396, 0.133691, 0.138071, 0.11826, 0.127635, 0.12899, 0.123873, 0.125716, 0.128727, 0.129965, 0.116971, 0.307062, 0.116231, 0.133492]"
Cc1cc(C2(C)COC(C)CN2)cc(N)c1OC(C)C,"[-0.355658, 0.071233, -0.236797, 0.041108, 0.228533, -0.413314, -0.003642, -0.306096, 0.234586, -0.399746, -0.06916, -0.448957, -0.273499, 0.204498, -0.65154, 0.058777, -0.294667, 0.29366, -0.405086, -0.408528, 0.114642, 0.121018, 0.113444, 0.091863, 0.113749, 0.115611, 0.113885, 0.07968, 0.052996, 0.027018, 0.115035, 0.114732, 0.116563, 0.054331, 0.077757, 0.248596, 0.114535, 0.304625, 0.313382, 0.032951, 0.111891, 0.115564, 0.12113, 0.11816, 0.113059, 0.118082]"
CC(=O)c1cc(C(=O)C(C)(C)C)c(F)c(F)c1F,"[-0.469752, 0.534487, -0.473758, -0.153369, -0.093332, -0.128924, 0.424558, -0.429647, 0.161508, -0.386515, -0.368369, -0.374077, 0.190611, -0.106014, 0.067092, -0.095047, 0.20418, -0.105656, 0.156266, 0.151391, 0.141896, 0.116258, 0.121721, 0.113863, 0.105278, 0.108083, 0.122792, 0.119623, 0.116163, 0.113833, 0.114857]"
O=S(c1ccccc1)C1C(O)C2CC1C1C=CCC21,"[-0.61539, 0.527137, -0.036329, -0.120456, -0.087789, -0.087967, -0.091228, -0.09449, -0.163826, 0.21145, -0.557087, -0.085493, -0.197526, -0.030927, -0.010381, -0.154648, -0.129854, -0.15839, -0.017352, 0.108496, 0.108739, 0.10643, 0.110542, 0.117995, 0.100153, 0.041692, 0.393155, 0.081001, 0.086948, 0.086369, 0.067633, 0.063827, 0.112805, 0.103548, 0.085461, 0.084012, 0.041739]"
O=c1cc(N2CCOCC2)oc2c(F)cccc12,"[-0.531795, 0.454188, -0.478719, 0.398736, -0.178421, -0.06359, 0.033938, -0.289299, 0.032842, -0.071062, -0.188736, 0.126087, 0.201064, -0.135833, -0.206315, -0.083288, -0.102616, -0.109512, 0.16794, 0.079797, 0.098855, 0.05737, 0.083505, 0.086016, 0.056714, 0.079333, 0.10044, 0.146303, 0.116413, 0.119643]"
CC1CN(C2C(O)OC(CO)C(O)C2O)CCN1,"[-0.385512, 0.194957, -0.099678, -0.196658, -0.036744, 0.369978, -0.586614, -0.373233, 0.12055, 0.049773, -0.545764, 0.115866, -0.566226, 0.146854, -0.556767, -0.059089, -0.011453, -0.462063, 0.113503, 0.10827, 0.111785, 0.043592, 0.067974, 0.045727, 0.080785, 0.024662, 0.383106, 0.070456, 0.054157, 0.051338, 0.375477, 0.072795, 0.375959, 0.03889, 0.380077, 0.078008, 0.039673, 0.054076, 0.069924, 0.241589]"
S=C1S/C(=C\c2oc(C)cc2)C(=O)N1CC=C,"[-0.34478, 0.178534, 0.017914, -0.113284, -0.130235, 0.19407, -0.202795, 0.330229, -0.419391, -0.270105, -0.18893, 0.485698, -0.485114, -0.129387, -0.006292, -0.04921, -0.331732, 0.145988, 0.148569, 0.141333, 0.142333, 0.15774, 0.144777, 0.105872, 0.095853, 0.103928, 0.138822, 0.139592]"
ClCC[C@H]1C(=O)N[C@@]2([C@@H](O)[C@@H]3[C@H]4O[C@H]4CCC3)C(=O)O[C@@]12C,"[-0.19302, -0.026314, -0.140348, -0.194689, 0.558992, -0.5465, -0.43751, 0.009772, 0.195119, -0.552569, -0.080673, 0.058471, -0.341022, 0.111197, -0.169418, -0.105411, -0.163416, 0.535905, -0.449061, -0.328072, 0.27947, -0.420648, 0.111289, 0.101469, 0.100732, 0.103165, 0.114238, 0.336383, 0.044154, 0.386616, 0.085614, 0.066917, 0.069833, 0.087996, 0.08493, 0.072763, 0.069414, 0.068117, 0.08709, 0.133512, 0.144842, 0.13067]"
NC(=NN=Cc1nc2ccccc2o1)c1cnccn1,"[-0.594734, 0.3956, -0.393485, -0.124542, -0.038677, 0.364829, -0.450676, 0.133657, -0.146189, -0.117162, -0.085776, -0.193705, 0.187255, -0.226088, 0.101781, 0.048838, -0.275173, 0.055406, 0.053065, -0.297055, 0.345112, 0.343744, 0.118869, 0.127581, 0.110616, 0.106599, 0.136842, 0.10616, 0.101705, 0.105603]"
Cc1[nH]c(C)c(C(=O)O)c(=O)c1I,"[-0.408086, 0.295641, -0.325842, 0.323259, -0.418341, -0.317875, 0.705425, -0.568512, -0.543095, 0.421488, -0.528738, -0.203905, -0.051172, 0.143063, 0.144192, 0.134618, 0.330255, 0.140307, 0.14857, 0.14963, 0.429119]"
CN(C)C(=O)N1CCC(F)C2(CCN(Cc3ccco3)C2)C1,"[-0.209459, -0.216245, -0.210737, 0.565065, -0.587725, -0.181824, -0.008791, -0.247044, 0.204069, -0.20958, 0.040697, -0.196127, -0.030061, -0.203752, -0.100762, 0.206718, -0.250265, -0.205768, 0.01121, -0.176389, -0.088616, -0.073731, 0.102869, 0.108638, 0.084773, 0.100083, 0.106136, 0.090475, 0.083554, 0.071199, 0.105579, 0.09082, 0.040347, 0.086995, 0.091207, 0.075235, 0.06271, 0.073669, 0.08931, 0.146058, 0.139972, 0.112483, 0.074645, 0.066232, 0.090216, 0.075915]"
O=C(c1ccco1)N1CCCC1C(O)c1nc2ccccc2s1,"[-0.543596, 0.436624, 0.06575, -0.171663, -0.19957, 0.042088, -0.133315, -0.200224, -0.014197, -0.138074, -0.180015, 0.074917, 0.1507, -0.533814, 0.152099, -0.395951, 0.179997, -0.159744, -0.100595, -0.098027, -0.132124, -0.01562, -0.000276, 0.153287, 0.148161, 0.12403, 0.073464, 0.061527, 0.085705, 0.077029, 0.089147, 0.091076, 0.083274, 0.075092, 0.385489, 0.12825, 0.108515, 0.10967, 0.120914]"
O=C1N(C(=O)C)N=C(c2ccccc2)c2c(cc(OC)c(OC)c2)C1,"[-0.529023, 0.542897, -0.127984, 0.622061, -0.529745, -0.48664, -0.287028, 0.173914, 0.025719, -0.124843, -0.092727, -0.10012, -0.096178, -0.126445, -0.049197, 0.098526, -0.268065, 0.183978, -0.192622, -0.131943, 0.140673, -0.181521, -0.132368, -0.232331, -0.301115, 0.167465, 0.158132, 0.15857, 0.111712, 0.10952, 0.111475, 0.109832, 0.113966, 0.141062, 0.10114, 0.097525, 0.101369, 0.103377, 0.114485, 0.102037, 0.120617, 0.133878, 0.145967]"
CN(C)CCC(C#N)(c1ccc(Cl)cc1)c1ccccn1,"[-0.221616, -0.132276, -0.229705, -0.030863, -0.206339, 0.024969, 0.286824, -0.441981, 0.051495, -0.103406, -0.149203, 0.153251, -0.140702, -0.147606, -0.118106, 0.205531, -0.178583, -0.023247, -0.150976, 0.09859, -0.342715, 0.098109, 0.099111, 0.07445, 0.096328, 0.076176, 0.099536, 0.072987, 0.048056, 0.089763, 0.102282, 0.115219, 0.131487, 0.129996, 0.114734, 0.124561, 0.114283, 0.122403, 0.08718]"
O=C(N(C)C)[C@@H](NC(=O)[C@H](C(C)C)CN(O)C=O)C(C)(C)C,"[-0.508736, 0.449906, -0.105543, -0.231592, -0.225311, 0.00958, -0.433085, 0.541839, -0.508279, -0.171893, 0.123134, -0.367835, -0.365681, -0.072029, 0.045024, -0.433685, 0.312372, -0.486847, 0.246218, -0.405609, -0.398512, -0.382546, 0.103705, 0.097393, 0.112774, 0.115767, 0.098624, 0.103686, 0.071485, 0.291937, 0.084177, 0.041591, 0.108709, 0.101582, 0.108511, 0.102778, 0.105601, 0.090379, 0.093873, 0.096579, 0.378583, 0.076903, 0.10852, 0.125132, 0.099183, 0.115956, 0.10631, 0.103948, 0.114545, 0.101184, 0.109698]"
Cc1cc(=O)n(C)cc1NC(=O)NCC(C)c1c(C)noc1C,"[-0.365162, 0.13853, -0.342262, 0.477538, -0.601478, -0.006884, -0.229686, -0.060188, 0.083471, -0.472295, 0.677332, -0.591811, -0.479789, 0.002912, 0.060807, -0.361135, -0.18737, 0.226027, -0.377757, -0.311478, -0.092298, 0.241651, -0.400452, 0.125374, 0.133129, 0.125059, 0.140943, 0.12958, 0.113029, 0.116609, 0.12744, 0.29993, 0.294633, 0.060411, 0.085474, 0.062992, 0.114598, 0.10758, 0.108428, 0.137902, 0.133093, 0.130001, 0.136676, 0.13995, 0.148947]"
O=C1c2c(cc(O)cc2)C2C(=O)c3c(cc(O)cc3)C1C2,"[-0.48359, 0.42989, -0.141639, 0.111556, -0.277001, 0.363412, -0.495413, -0.266898, -0.037124, -0.131106, 0.429406, -0.482607, -0.137644, 0.108714, -0.274292, 0.361307, -0.496029, -0.263431, -0.040933, -0.126154, -0.159354, 0.142547, 0.413851, 0.134317, 0.114706, 0.103923, 0.142105, 0.41392, 0.133266, 0.115471, 0.102924, 0.096117, 0.095784]"
Clc1ccc(C(NC(=O)NN)c2ccccc2)cc1,"[-0.147491, 0.15315, -0.155774, -0.114942, 0.036079, 0.103161, -0.486324, 0.642089, -0.586528, -0.328056, -0.527811, 0.048645, -0.139736, -0.091018, -0.110618, -0.093942, -0.145427, -0.110906, -0.162784, 0.127918, 0.119621, 0.086867, 0.301792, 0.274672, 0.274394, 0.274741, 0.104089, 0.105454, 0.103875, 0.104043, 0.101778, 0.107914, 0.131076]"
O=C(N/N=C(/C=C/c1occc1)C)c1cnccc1,"[-0.513971, 0.517781, -0.263871, -0.235451, 0.269501, -0.173008, -0.166894, 0.211391, -0.151361, 0.039981, -0.204413, -0.236195, -0.407413, -0.095026, 0.086164, -0.333513, 0.09477, -0.137061, -0.066867, 0.268734, 0.121636, 0.124624, 0.115932, 0.144421, 0.149802, 0.137935, 0.136811, 0.134443, 0.097862, 0.090765, 0.121271, 0.121221]"
CCN(CC)C(=O)Cn1c(=O)c2ccccc2n1C,"[-0.355001, 0.024679, -0.159054, 0.009973, -0.357446, 0.477395, -0.57336, -0.158634, -0.111632, 0.446454, -0.512013, -0.134393, -0.064754, -0.126626, -0.058576, -0.180766, 0.137156, -0.046914, -0.252298, 0.112059, 0.113528, 0.104047, 0.076769, 0.067055, 0.070068, 0.076536, 0.107657, 0.109606, 0.115605, 0.120385, 0.11052, 0.116975, 0.110374, 0.111385, 0.125597, 0.123346, 0.102536, 0.121761]"
CC(C)c1nn(-c2ccccc2)c(N)c1Br,"[-0.355182, 0.091679, -0.356819, 0.145026, -0.38863, 0.031282, 0.160888, -0.165561, -0.077479, -0.109867, -0.077674, -0.17625, 0.28743, -0.64397, -0.207211, -0.066562, 0.0971, 0.107705, 0.108049, 0.065605, 0.107778, 0.096608, 0.107961, 0.127576, 0.109158, 0.107257, 0.107003, 0.121767, 0.325235, 0.320096]"
CC(C)(C)C(c1cc(F)ccc1F)N1CCCNCC1,"[-0.384928, 0.236906, -0.390043, -0.391176, 0.025312, -0.011326, -0.239962, 0.281917, -0.167559, -0.209978, -0.191551, 0.221228, -0.160968, -0.208469, -0.037879, -0.168988, 0.015196, -0.457946, 0.00989, -0.051809, 0.112724, 0.106079, 0.108663, 0.105244, 0.107428, 0.110176, 0.109757, 0.109436, 0.110741, 0.04419, 0.135556, 0.141185, 0.14227, 0.043835, 0.062033, 0.084344, 0.078073, 0.044593, 0.061237, 0.238425, 0.04106, 0.050004, 0.064151, 0.070925]"
CC=CC[C@@](NC(=O)OC(C)(C)C)(C(=O)O)C(F)(F)F,"[-0.326266, -0.040169, -0.126911, -0.194892, -0.006405, -0.503454, 0.735391, -0.560568, -0.369731, 0.454761, -0.438115, -0.440497, -0.421541, 0.633606, -0.519233, -0.509712, 0.71466, -0.22016, -0.239918, -0.246152, 0.109674, 0.111019, 0.109387, 0.092867, 0.097729, 0.108541, 0.120707, 0.31849, 0.127628, 0.126219, 0.121512, 0.126871, 0.125677, 0.129147, 0.121204, 0.122201, 0.120697, 0.435734]"
O=C1COS(=O)N1c1cc(Cl)cc(Cl)c1,"[-0.472386, 0.514393, -0.066358, -0.300499, 0.786542, -0.494812, -0.318266, 0.265884, -0.259367, 0.198593, -0.1129, -0.242913, 0.202, -0.115269, -0.272325, 0.124967, 0.132138, 0.146691, 0.151067, 0.132819]"
Cc1cc(C)c(-n2cc(CO)c(C(=O)O)n2)c(Cl)c1,"[-0.37615, 0.19743, -0.226383, 0.139734, -0.372885, -0.007657, 0.172659, -0.133261, -0.055751, 0.106423, -0.552964, -0.020072, 0.656581, -0.546925, -0.534607, -0.284743, 0.09883, -0.103133, -0.231205, 0.124713, 0.123424, 0.124336, 0.119044, 0.127882, 0.125815, 0.129594, 0.144029, 0.081293, 0.050916, 0.366522, 0.423266, 0.133244]"
CNC1NC(=O)c2ccccc2N1Cc1ccc(F)cc1,"[-0.161601, -0.441363, 0.369785, -0.503121, 0.546306, -0.601082, -0.159296, -0.065345, -0.153356, -0.050304, -0.219197, 0.19516, -0.207144, -0.05454, 0.056663, -0.101135, -0.22278, 0.295889, -0.173597, -0.231191, -0.117579, 0.101828, 0.083718, 0.072289, 0.263115, 0.047548, 0.328421, 0.113977, 0.107692, 0.104132, 0.114759, 0.082458, 0.092542, 0.100094, 0.138998, 0.139577, 0.107681]"
O=C1C(n2nnc(-c3ccc(OC)cc3)c2)CCC1,"[-0.455431, 0.481793, -0.004145, 0.125945, -0.149136, -0.270599, 0.092195, 0.016326, -0.090049, -0.243953, 0.261617, -0.216501, -0.135059, -0.218394, -0.110667, -0.166367, -0.180753, -0.106762, -0.266662, 0.100826, 0.10949, 0.123288, 0.096686, 0.109888, 0.097153, 0.131916, 0.112984, 0.148419, 0.094714, 0.094114, 0.086094, 0.07556, 0.124836, 0.130633]"
CCCC[S+](O)CC(P(=O)(O)O)P(=O)(O)O,"[-0.331784, -0.070261, -0.123738, -0.20645, 0.67597, -0.649129, -0.206121, -0.533721, 1.386222, -0.684114, -0.637898, -0.632496, 1.405186, -0.799449, -0.680803, -0.673541, 0.100298, 0.102408, 0.103164, 0.073005, 0.07558, 0.082721, 0.081752, 0.134076, 0.143005, 0.430117, 0.156889, 0.169966, 0.197932, 0.484726, 0.482274, 0.470496, 0.473717]"
O=C(N[C@H](C(=O)NO)C(O)(C)C)c1ccc(C#CC#CC2CC2)cc1,"[-0.556775, 0.530497, -0.409699, -0.054948, 0.485568, -0.529524, -0.263207, -0.392282, 0.399042, -0.576509, -0.440548, -0.41973, -0.036638, -0.110981, -0.117486, 0.130363, -0.110508, -0.043974, -0.113968, -0.042889, 0.026735, -0.216503, -0.214847, -0.11779, -0.100219, 0.292219, 0.102531, 0.294938, 0.375846, 0.390324, 0.130179, 0.130666, 0.12686, 0.130215, 0.127519, 0.125057, 0.114091, 0.119303, 0.107284, 0.121821, 0.121643, 0.120316, 0.122025, 0.121446, 0.122537]"
O=C(OCC)N1[C@]2(C(=O)NCCCC2)C[C@H](CO)[C@@H]1c1occc1,"[-0.599405, 0.6846, -0.306192, 0.12744, -0.361121, -0.297484, 0.146905, 0.49142, -0.543412, -0.423041, 0.028389, -0.159315, -0.119245, -0.198704, -0.213291, -0.017124, 0.088016, -0.548299, 0.045537, 0.179514, -0.177433, 0.004053, -0.205045, -0.237075, 0.067344, 0.059935, 0.111678, 0.111949, 0.113677, 0.308683, 0.062445, 0.078143, 0.084234, 0.075384, 0.066163, 0.076101, 0.092837, 0.097153, 0.092861, 0.098224, 0.074885, 0.04925, 0.041288, 0.372679, 0.077325, 0.111363, 0.136933, 0.149777]"
O=C(c1cc(Nc2nc(N)[n+](C)c(C)c2)cc(C(=O)C)c1)C,"[-0.473821, 0.516532, -0.012846, -0.170558, 0.218568, -0.349851, 0.479959, -0.555553, 0.566162, -0.651555, -0.082635, -0.229314, 0.33102, -0.421666, -0.379704, -0.162615, -0.019466, 0.518859, -0.472267, -0.472176, -0.121856, -0.473296, 0.130287, 0.330568, 0.364116, 0.378151, 0.145379, 0.13191, 0.13276, 0.157346, 0.15606, 0.162362, 0.155954, 0.136582, 0.147706, 0.151368, 0.159953, 0.115201, 0.153334, 0.161871, 0.14717]"
CC(COC(=O)COc1ccc(Cl)cc1)N(C)C,"[-0.388587, 0.125754, 0.008573, -0.269132, 0.569378, -0.511143, -0.094833, -0.226074, 0.25434, -0.209628, -0.130778, 0.128687, -0.15759, -0.137321, -0.184644, -0.165364, -0.236135, -0.222274, 0.113505, 0.114819, 0.11024, 0.05401, 0.073384, 0.081842, 0.128024, 0.111049, 0.121473, 0.128272, 0.128039, 0.135707, 0.098966, 0.102646, 0.075676, 0.10042, 0.072825, 0.095874]"
Cc1sc2ncnc(C(C(C)C)C(C)O)c2c1C,"[-0.352841, 0.047538, -0.003335, 0.181686, -0.395736, 0.254325, -0.428974, 0.261263, -0.154759, 0.094907, -0.361479, -0.362311, 0.291488, -0.418535, -0.582295, -0.11799, 0.046863, -0.352776, 0.133713, 0.129154, 0.132716, 0.084121, 0.081342, 0.041258, 0.105437, 0.09533, 0.112709, 0.108203, 0.106732, 0.103352, 0.043737, 0.122392, 0.115094, 0.116326, 0.361497, 0.119564, 0.116879, 0.123404]"
Cc1ccc2c(c1)C(=O)C(O)(c1ccccc1)C(=O)N2,"[-0.372203, 0.135398, -0.10721, -0.2012, 0.228639, -0.13571, -0.131759, 0.365412, -0.430435, 0.083433, -0.526267, 0.049219, -0.133616, -0.089569, -0.091518, -0.091464, -0.11626, 0.497422, -0.50994, -0.409619, 0.120064, 0.119963, 0.118175, 0.115128, 0.131348, 0.122224, 0.390703, 0.106725, 0.108104, 0.103901, 0.108949, 0.115369, 0.326594]"
CC(=O)c1c[nH]c2c(Cl)ccc(C(F)(F)F)c2c1=O,"[-0.456745, 0.537483, -0.526998, -0.261651, 0.138302, -0.257204, 0.152905, 0.068457, -0.08417, -0.116311, -0.081324, -0.11509, 0.770636, -0.24765, -0.262597, -0.246276, -0.082371, 0.384485, -0.461276, 0.148359, 0.152032, 0.130319, 0.125016, 0.316254, 0.140916, 0.134499]"
FC(F)c1c(Br)ccc2c1OCO2,"[-0.225884, 0.454872, -0.225792, -0.187309, 0.088134, -0.115521, -0.150186, -0.168197, 0.16014, 0.150285, -0.244663, 0.228007, -0.248448, 0.048534, 0.128467, 0.144833, 0.078976, 0.083752]"
Cc1c2c(cc3c4c(c(=O)oc13)CCC4)CN(C(C)C)CO2,"[-0.337897, -0.050067, 0.179491, -0.04623, -0.150637, -0.094574, 0.107396, -0.141624, 0.555901, -0.541237, -0.248781, 0.194598, -0.129845, -0.111694, -0.162042, -0.046551, -0.273713, 0.213281, -0.388111, -0.384701, 0.140716, -0.239894, 0.121735, 0.117913, 0.122655, 0.115731, 0.08389, 0.083998, 0.074924, 0.074712, 0.093939, 0.093961, 0.057546, 0.088773, 0.019251, 0.105916, 0.117798, 0.116166, 0.115575, 0.118588, 0.107449, 0.044582, 0.081114]"
ClCc1[n+](C)c2c(n1C)C(=O)c1c(cccc1)C2=O,"[-0.094357, -0.151191, 0.238209, 0.0764, -0.240944, -0.010563, -0.013365, 0.080906, -0.243527, 0.39306, -0.39874, -0.050204, -0.058516, -0.065966, -0.054843, -0.053475, -0.068633, 0.39821, -0.400132, 0.160736, 0.165685, 0.158955, 0.139294, 0.143912, 0.145432, 0.159226, 0.138853, 0.126622, 0.125898, 0.126301, 0.126755]"
CC(=O)c1c(C)nn(C(=O)c2ccccc2)c1C(F)(F)F,"[-0.469272, 0.538725, -0.467032, -0.171272, 0.252055, -0.393479, -0.307369, 0.050839, 0.491768, -0.442738, -0.051154, -0.091938, -0.093698, -0.074283, -0.092538, -0.093655, -0.073179, 0.762884, -0.231023, -0.23832, -0.246894, 0.154444, 0.142467, 0.153747, 0.139263, 0.135729, 0.144691, 0.114816, 0.112886, 0.110112, 0.112317, 0.121099]"
O=c1cc(C2CCC2)ncn1CC#Cc1ccc(OC(F)(F)F)cc1,"[-0.563487, 0.523299, -0.380272, 0.287264, -0.024621, -0.159159, -0.1306, -0.155205, -0.434192, 0.221994, -0.127883, 0.026002, -0.115114, -0.132543, 0.128844, -0.10124, -0.191113, 0.268473, -0.40445, 0.965194, -0.263883, -0.263634, -0.250641, -0.186927, -0.10602, 0.156457, 0.081766, 0.076922, 0.077736, 0.074629, 0.072165, 0.077143, 0.077153, 0.100526, 0.127804, 0.111002, 0.120491, 0.145969, 0.144628, 0.125523]"
Oc1cc(C2NN(C(C)(C)C)c3ncnc(N)c32)ccc1,"[-0.507812, 0.342964, -0.296291, 0.082893, 0.109656, -0.332268, -0.113185, 0.348338, -0.416668, -0.407344, -0.408344, 0.322026, -0.464565, 0.274776, -0.515421, 0.449217, -0.644979, -0.270672, -0.181867, -0.047944, -0.274768, 0.397469, 0.130658, 0.072931, 0.230541, 0.119048, 0.125101, 0.112573, 0.114866, 0.109966, 0.116298, 0.126813, 0.118985, 0.11312, 0.074588, 0.338023, 0.313039, 0.106767, 0.103819, 0.127654]"
CN1C(=O)N(c2cccc3ccccc23)C(n2cncn2)C1(C)C,"[-0.19671, -0.222208, 0.57224, -0.562921, -0.296082, 0.153274, -0.174696, -0.078451, -0.149306, 0.077549, -0.14294, -0.095177, -0.088427, -0.125404, 0.003238, 0.111496, 0.093653, 0.111338, -0.423051, 0.153043, -0.340091, 0.258098, -0.410583, -0.417693, 0.120364, 0.107615, 0.097466, 0.123493, 0.106783, 0.114013, 0.108717, 0.10686, 0.106206, 0.099762, 0.083657, 0.124021, 0.12238, 0.128722, 0.124562, 0.125505, 0.132532, 0.136537, 0.120617]"
NCC1(c2cc3cccc(Br)c3[nH]2)CCC1,"[-0.685479, 0.023638, 0.076506, 0.173645, -0.33464, 0.043126, -0.145697, -0.113219, -0.167366, 0.020656, -0.124331, 0.113529, -0.327201, -0.186673, -0.126161, -0.182082, 0.284606, 0.277557, 0.057932, 0.043987, 0.146352, 0.111089, 0.106606, 0.121329, 0.302982, 0.079588, 0.087523, 0.073937, 0.078873, 0.083687, 0.085702]"
Cc1cc(C)n(-c2nnc(C)n2NS(C)(=O)=O)n1,"[-0.382614, 0.269379, -0.376439, 0.232947, -0.393845, 0.048525, 0.294864, -0.312043, -0.318289, 0.291598, -0.412703, 0.020748, -0.458223, 1.262205, -0.536877, -0.604686, -0.563716, -0.362387, 0.129588, 0.128779, 0.131108, 0.162843, 0.133243, 0.135764, 0.13419, 0.144939, 0.139663, 0.161566, 0.318524, 0.203003, 0.198328, 0.180017]"
Cc1cc(C)c(S(=O)(=O)N2CCOCC2)c(C)c1C(=O)O,"[-0.387516, 0.190986, -0.228658, 0.203776, -0.397699, -0.244227, 1.123074, -0.563592, -0.563814, -0.324131, -0.050445, 0.051796, -0.306139, 0.042514, -0.052715, 0.18278, -0.388426, -0.192617, 0.678924, -0.549384, -0.550935, 0.128892, 0.128636, 0.131919, 0.124579, 0.140053, 0.126024, 0.124362, 0.075518, 0.082664, 0.051227, 0.082271, 0.057355, 0.075212, 0.094005, 0.080581, 0.12249, 0.13404, 0.13851, 0.428108]"
Cc1ccc(N)c(-n2nc(C(F)(F)F)n(C)c2=O)c1,"[-0.36411, 0.133164, -0.14192, -0.210362, 0.223809, -0.658612, 0.043319, -0.005376, -0.268499, 0.032625, 0.741915, -0.239266, -0.223293, -0.235547, -0.09079, -0.20539, 0.517532, -0.555198, -0.214821, 0.111386, 0.115679, 0.115041, 0.109956, 0.122133, 0.312912, 0.324576, 0.124862, 0.135067, 0.123448, 0.125761]"
CCn1nnc(-c2nc(-c3ccccc3)no2)c1N,"[-0.360188, 0.020759, 0.017685, -0.14751, -0.203232, -0.12967, 0.387046, -0.478278, 0.299173, 0.017744, -0.110828, -0.096049, -0.085767, -0.098068, -0.106497, -0.290347, -0.105517, 0.307974, -0.641654, 0.123038, 0.123919, 0.113831, 0.08897, 0.097088, 0.110606, 0.109689, 0.105707, 0.110581, 0.116633, 0.350459, 0.352704]"
CC1(C(=O)NC2(C#N)CCCCC2)Cc2ccccc2C(=O)O1,"[-0.421831, 0.235422, 0.492347, -0.495118, -0.472841, 0.26009, 0.258155, -0.436711, -0.202124, -0.120812, -0.131026, -0.118325, -0.212919, -0.267514, 0.122192, -0.152818, -0.059248, -0.109957, -0.065817, -0.130028, 0.587991, -0.528177, -0.304162, 0.132626, 0.131372, 0.146827, 0.2936, 0.098417, 0.103078, 0.078927, 0.081186, 0.069704, 0.074358, 0.075601, 0.080768, 0.110734, 0.098992, 0.116204, 0.122718, 0.114543, 0.109594, 0.115426, 0.118555]"
CCC(C)(NS(=O)(=O)c1cnc(Cl)c(C)c1)C(=O)OC,"[-0.326452, -0.147281, 0.219296, -0.423541, -0.596467, 1.183674, -0.56245, -0.583272, -0.157642, 0.119047, -0.342739, 0.245151, -0.104012, 0.087153, -0.372577, -0.080412, 0.546803, -0.511943, -0.219698, -0.13243, 0.100437, 0.107271, 0.105697, 0.094911, 0.085525, 0.131838, 0.134624, 0.122235, 0.310523, 0.102399, 0.130774, 0.133121, 0.130896, 0.138673, 0.108319, 0.115474, 0.107076]"
Cc1cccc2c1CNCC2NC(=O)C1CCCO1,"[-0.371301, 0.109786, -0.173451, -0.104736, -0.146744, 0.00566, -0.032953, -0.021454, -0.430777, -0.045774, 0.087387, -0.423664, 0.500734, -0.583639, 0.100637, -0.175386, -0.147827, 0.075707, -0.303535, 0.116278, 0.115408, 0.119325, 0.104365, 0.103313, 0.093945, 0.070801, 0.079642, 0.247288, 0.074241, 0.07665, 0.072543, 0.299895, 0.064593, 0.095462, 0.083267, 0.077973, 0.082194, 0.059783, 0.044362]"
NC(=O)CC1(C(=O)O)NC(=O)c2ccccc2C1=O,"[-0.688924, 0.646779, -0.562237, -0.339187, 0.050915, 0.601656, -0.484179, -0.523985, -0.433188, 0.532261, -0.559854, -0.03604, -0.083219, -0.048404, -0.078487, -0.072812, -0.048667, 0.39411, -0.441991, 0.353981, 0.355091, 0.124992, 0.152899, 0.399684, 0.312301, 0.121723, 0.116409, 0.117764, 0.12061]"
ClCC(=O)N(C(c1ccccc1)=COC)CCOC,"[-0.133216, -0.173088, 0.511515, -0.542862, -0.193184, 0.021736, 0.04724, -0.12834, -0.099605, -0.10029, -0.10132, -0.121436, -0.011746, -0.153205, -0.143441, -0.051359, 0.040687, -0.251213, -0.133887, 0.128851, 0.139216, 0.099253, 0.10561, 0.099222, 0.101165, 0.104195, 0.100022, 0.097114, 0.112229, 0.093975, 0.080046, 0.099502, 0.056615, 0.044663, 0.077991, 0.09868, 0.078666]"
CC(C)CC1CNCC(C)N1C(=O)OC(C)(C)C,"[-0.3631, 0.131738, -0.361829, -0.220397, 0.116692, -0.03793, -0.406135, -0.03508, 0.16633, -0.388193, -0.306102, 0.673445, -0.590759, -0.360779, 0.456396, -0.438875, -0.426438, -0.436479, 0.100693, 0.098276, 0.104435, 0.036834, 0.098835, 0.102943, 0.099379, 0.07165, 0.083381, 0.055591, 0.042098, 0.076706, 0.246333, 0.077344, 0.038968, 0.055985, 0.105483, 0.114387, 0.113751, 0.122029, 0.124493, 0.126228, 0.12052, 0.121216, 0.120768, 0.122496, 0.12042, 0.126257]"
O=C1C2CCC(C2)C1C(O)(C(F)(F)F)C(F)(F)F,"[-0.447785, 0.456698, -0.099686, -0.144304, -0.165336, 0.016996, -0.199841, -0.179119, -0.024567, -0.475492, 0.697865, -0.220741, -0.24456, -0.212474, 0.69329, -0.216188, -0.229028, -0.236746, 0.098535, 0.082617, 0.08927, 0.080929, 0.084127, 0.073851, 0.099079, 0.10119, 0.115823, 0.405597]"
S(=O)(=O)(N(c1cc2nc3c(cc2cc1)ccc(NC)c3CO)C)C,"[1.226835, -0.590883, -0.599184, -0.332287, 0.193919, -0.243181, 0.225719, -0.421626, 0.190004, 0.010153, -0.124138, 0.012701, -0.115483, -0.180182, -0.110677, -0.184778, 0.207094, -0.323716, -0.175816, -0.187503, 0.112905, -0.546038, -0.197838, -0.525721, 0.130813, 0.118793, 0.112107, 0.128316, 0.110228, 0.114401, 0.276903, 0.113715, 0.096301, 0.089256, 0.066411, 0.053782, 0.374237, 0.096041, 0.117807, 0.119247, 0.189583, 0.189215, 0.182568]"
S=P12OC(C(CC)C)C(CCC)(CO1)CO2,"[-0.507174, 1.09405, -0.439296, 0.155584, 0.022635, -0.109686, -0.320209, -0.354346, -0.008531, -0.159517, -0.079812, -0.319737, 0.051792, -0.403891, 0.055035, -0.408094, 0.037448, 0.076555, 0.060696, 0.058299, 0.1008, 0.0976, 0.101246, 0.091136, 0.121625, 0.110799, 0.075559, 0.0799, 0.064736, 0.067337, 0.102611, 0.101436, 0.10148, 0.072412, 0.067401, 0.072801, 0.069319]"
Clc1ccc(C2N3N(C(=S)N2)CCCC3)cc1,"[-0.139261, 0.157921, -0.155182, -0.099904, 0.013624, 0.195077, -0.130595, -0.083912, 0.362267, -0.575163, -0.410981, -0.028155, -0.146664, -0.143307, -0.054932, -0.116937, -0.154715, 0.131383, 0.113962, 0.049341, 0.327949, 0.074588, 0.08749, 0.090492, 0.080169, 0.086598, 0.078254, 0.062986, 0.084897, 0.115259, 0.12745]"
O=C(O)C(O)C1NCCc2ccc(OC(F)F)c(O)c21,"[-0.522738, 0.615702, -0.544147, 0.067982, -0.537365, 0.090053, -0.452931, 0.020091, -0.197062, 0.086003, -0.176723, -0.18879, 0.10831, -0.341564, 0.603092, -0.219944, -0.23462, 0.18386, -0.439451, -0.11531, 0.411721, 0.090123, 0.372704, 0.067119, 0.250677, 0.068872, 0.070892, 0.087083, 0.093365, 0.111981, 0.13458, 0.042712, 0.393722]"
F[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1c1n2ncnc(N)c2cc1,"[-0.195041, 0.126031, 0.130044, -0.550854, 0.072757, 0.042999, -0.539041, -0.310966, 0.085499, 0.038444, 0.174399, -0.343033, 0.214217, -0.510412, 0.432556, -0.632831, -0.049461, -0.215151, -0.201165, 0.052678, 0.076465, 0.389406, 0.066675, 0.08234, 0.0458, 0.362118, 0.084533, 0.096904, 0.350688, 0.355908, 0.136909, 0.130584]"
NCCn1ccnc1-c1cc(Cl)cc(Br)c1,"[-0.676747, 0.05101, -0.050564, -0.023244, -0.134375, -0.040123, -0.439865, 0.225232, 0.065646, -0.184876, 0.181185, -0.117372, -0.206837, 0.142058, -0.114946, -0.182538, 0.281044, 0.285517, 0.068012, 0.041397, 0.091689, 0.084012, 0.130336, 0.117687, 0.138609, 0.146328, 0.121724]"
Cc1noc(C(OC(=O)c2cscn2)c2ccccc2)n1,"[-0.408, 0.413441, -0.304132, -0.07834, 0.358031, 0.077681, -0.29547, 0.569522, -0.487418, 0.053343, -0.19351, 0.132306, 0.01975, -0.299228, 0.036811, -0.130217, -0.087563, -0.095565, -0.087208, -0.130739, -0.495522, 0.148386, 0.151696, 0.148051, 0.106181, 0.178829, 0.148658, 0.114615, 0.107942, 0.106633, 0.107419, 0.113619]"
COc1cc(CC(=O)O)c(F)c(C(F)(F)F)c1,"[-0.131421, -0.208234, 0.25533, -0.252068, 0.046073, -0.304325, 0.712449, -0.554137, -0.55274, 0.21037, -0.139523, -0.229467, 0.784957, -0.240882, -0.25562, -0.255272, -0.17701, 0.099478, 0.102129, 0.111511, 0.12653, 0.149967, 0.135911, 0.424219, 0.141775]"
COc1ccc(-n2nc(C(=O)O)c(=O)cc2OC)cc1OC,"[-0.130393, -0.190428, 0.159818, -0.193229, -0.173341, 0.128317, 0.04667, -0.182559, -0.04693, 0.667477, -0.526071, -0.53907, 0.408686, -0.517315, -0.37756, 0.338075, -0.231353, -0.122201, -0.28378, 0.156012, -0.185144, -0.132271, 0.094157, 0.097529, 0.095096, 0.138686, 0.129964, 0.427174, 0.180006, 0.117751, 0.094866, 0.10238, 0.135736, 0.11195, 0.100852, 0.100444]"
COc1cnc(-c2ccccc2)nc1N1CC(C)OC(C)C1,"[-0.137866, -0.166701, 0.073503, -0.014742, -0.42277, 0.352428, 0.005523, -0.11609, -0.105335, -0.093551, -0.09964, -0.118122, -0.463369, 0.273731, -0.113121, -0.103751, 0.220576, -0.39322, -0.335779, 0.218573, -0.39549, -0.123515, 0.100129, 0.099544, 0.111635, 0.100215, 0.104861, 0.104858, 0.098564, 0.103293, 0.105402, 0.080716, 0.095834, 0.033002, 0.118086, 0.118654, 0.118685, 0.029913, 0.118894, 0.117136, 0.120122, 0.099662, 0.079525]"
O1C(c2ccccc2)(c2ccccc2)OC[C@@H]1[C@@H]([N+](C)(C)C)C,"[-0.322699, 0.37862, -0.029119, -0.125887, -0.093814, -0.092416, -0.089872, -0.121147, -0.020001, -0.117554, -0.08748, -0.097226, -0.090519, -0.120351, -0.303257, -0.017482, 0.116773, 0.067154, 0.225975, -0.269341, -0.274748, -0.265401, -0.3918, 0.109874, 0.108515, 0.104577, 0.107428, 0.112834, 0.109372, 0.107018, 0.107639, 0.105983, 0.109553, 0.093882, 0.080803, 0.067155, 0.08543, 0.150266, 0.146557, 0.149189, 0.15337, 0.14527, 0.146323, 0.148489, 0.153212, 0.141589, 0.134705, 0.128192, 0.134368]"
Cn1c(CCC(N)=O)nnc1SCc1ncc(Cl)cc1Cl,"[-0.214495, -0.029225, 0.248951, -0.179653, -0.25822, 0.652029, -0.717004, -0.599907, -0.319521, -0.314662, 0.174759, -0.063982, -0.197329, 0.194244, -0.307822, 0.025642, 0.125734, -0.099541, -0.165238, 0.081784, -0.077425, 0.121793, 0.119851, 0.131169, 0.107839, 0.104243, 0.119972, 0.117772, 0.339769, 0.355107, 0.122922, 0.135086, 0.111054, 0.154304]"
COc1ccnc2c1c(=O)n(Cc1ccccn1)c(=O)n2C,"[-0.13921, -0.157815, 0.32727, -0.328315, 0.158436, -0.426086, 0.341637, -0.305603, 0.520291, -0.507402, -0.253716, -0.077436, 0.240568, -0.188057, -0.0307, -0.161246, 0.100058, -0.378495, 0.579558, -0.545879, -0.140405, -0.20843, 0.105264, 0.105449, 0.119387, 0.138647, 0.098932, 0.117914, 0.107661, 0.115791, 0.112659, 0.116061, 0.086531, 0.130884, 0.112928, 0.112866]"
CN1C(=O)C2C(C(c3ccccc3)=CN2C)n2c1n[nH]c2=O,"[-0.199538, -0.164287, 0.485148, -0.487937, -0.066269, 0.107561, -0.08532, 0.085219, -0.143368, -0.096277, -0.110149, -0.090529, -0.120934, -0.062538, -0.102582, -0.223665, -0.260552, 0.345028, -0.366837, -0.285162, 0.598951, -0.563311, 0.127403, 0.116973, 0.124436, 0.092326, 0.073397, 0.097794, 0.10181, 0.10002, 0.098663, 0.100553, 0.128671, 0.112362, 0.114029, 0.087172, 0.331741]"
COC(=O)[C@@H](c1ccccc1)N1CCC[C@H]1C(N)=O,"[-0.123921, -0.254671, 0.560394, -0.50162, -0.072325, 0.064355, -0.131427, -0.089716, -0.101839, -0.093557, -0.141986, -0.221448, -0.026372, -0.140395, -0.160901, -0.006986, 0.596307, -0.695829, -0.598599, 0.107483, 0.113323, 0.106281, 0.079389, 0.112906, 0.107339, 0.10482, 0.106114, 0.109725, 0.063021, 0.073605, 0.069047, 0.08022, 0.075449, 0.087025, 0.083332, 0.345214, 0.316245]"
Clc1nc2ccccc2nc1OCCC1CCCNC1,"[-0.086553, 0.182953, -0.337515, 0.15485, -0.148326, -0.096267, -0.07758, -0.168766, 0.172764, -0.387138, 0.339304, -0.250642, 0.084193, -0.193983, -0.006295, -0.144231, -0.154436, 0.020952, -0.440986, -0.020004, 0.123293, 0.111398, 0.109277, 0.125972, 0.070589, 0.075474, 0.088361, 0.081209, 0.041968, 0.062219, 0.072371, 0.065536, 0.064986, 0.052802, 0.056976, 0.237044, 0.062322, 0.055908]"
CCn1ccnc1S(=O)(=O)Cc1c(C)cc(C)c(C(C)=O)c1C,"[-0.349703, 0.011678, 0.04624, -0.115439, -0.034683, -0.386856, 0.040737, 1.064455, -0.57778, -0.5572, -0.313743, -0.020236, 0.131745, -0.37899, -0.235476, 0.153789, -0.381361, -0.171333, 0.53574, -0.482665, -0.476924, 0.106312, -0.380819, 0.110883, 0.11561, 0.127445, 0.096411, 0.082735, 0.138958, 0.121917, 0.149121, 0.143308, 0.118895, 0.12096, 0.127834, 0.113555, 0.119996, 0.126092, 0.127014, 0.148577, 0.143592, 0.154712, 0.124949, 0.136611, 0.123339]"
Fc1ccccc1C1C2COc3ccccc3C2=Nc2ncnn21,"[-0.154805, 0.254616, -0.223632, -0.057468, -0.114478, -0.102876, -0.082487, 0.085793, -0.144715, 0.045542, -0.234619, 0.24967, -0.217852, -0.044719, -0.135718, -0.07159, -0.118968, 0.276559, -0.417145, 0.391891, -0.476779, 0.145235, -0.320264, 0.026349, 0.140682, 0.112329, 0.112439, 0.115735, 0.080573, 0.113255, 0.08998, 0.07863, 0.134842, 0.111254, 0.11363, 0.114454, 0.124656]"
O=C(OCc1ccccc1)[C@@H]1N2C(=O)C[C@H]2O/C1=C\CO,"[-0.508205, 0.575462, -0.276704, 0.030657, 0.068136, -0.154024, -0.089039, -0.107883, -0.094939, -0.142688, -0.06624, -0.299215, 0.566055, -0.472497, -0.373571, 0.282351, -0.255325, 0.195667, -0.321945, 0.1637, -0.556484, 0.085913, 0.087659, 0.110727, 0.101844, 0.10489, 0.106383, 0.112227, 0.125826, 0.152842, 0.165417, 0.068585, 0.131483, 0.044829, 0.067866, 0.370239]"
O=C1C(C)(C)C2C(C)(C3C4(CC(O)(CO)C(C3)CC4)CC2)CC1,"[-0.484013, 0.460934, 0.091044, -0.365673, -0.378024, -0.06776, 0.132422, -0.380191, -0.061134, 0.127435, -0.262859, 0.304805, -0.576443, 0.006596, -0.547781, -0.06661, -0.174079, -0.140335, -0.168397, -0.179832, -0.148322, -0.165499, -0.249717, 0.118142, 0.115543, 0.107114, 0.107922, 0.109378, 0.107753, 0.055449, 0.104704, 0.10558, 0.112495, 0.050203, 0.097571, 0.085405, 0.36787, 0.054696, 0.060846, 0.384234, 0.066575, 0.07108, 0.068061, 0.065913, 0.06998, 0.068596, 0.069729, 0.072726, 0.073107, 0.074358, 0.070074, 0.080013, 0.082138, 0.105243, 0.110939]"
CCC(CC)(Cc1nc2ccccc2s1)C(=O)N1CCNC(=O)C1,"[-0.314086, -0.134461, 0.055379, -0.124091, -0.322259, -0.233253, 0.248969, -0.380439, 0.179162, -0.156655, -0.098166, -0.098534, -0.131334, -0.00984, -0.04954, 0.450759, -0.524271, -0.169313, -0.062405, -0.002051, -0.411358, 0.553926, -0.607304, -0.15667, 0.100066, 0.08337, 0.10885, 0.083747, 0.077753, 0.057783, 0.088698, 0.111589, 0.098808, 0.098316, 0.118987, 0.096782, 0.127, 0.108141, 0.109797, 0.119705, 0.089654, 0.092249, 0.066879, 0.089376, 0.320761, 0.136679, 0.112845]"
CC(C)c1cnc(S(=O)(=O)Cc2cn3ccccc3n2)n1C,"[-0.360711, 0.083075, -0.360236, 0.083445, -0.08901, -0.380867, 0.025551, 1.078686, -0.59203, -0.585031, -0.336218, 0.225356, -0.208743, 0.061982, -0.009127, -0.170781, -0.07093, -0.192565, 0.289816, -0.510166, 0.04779, -0.234671, 0.108519, 0.111221, 0.110977, 0.058301, 0.108269, 0.110382, 0.11071, 0.124054, 0.159163, 0.167559, 0.148834, 0.125316, 0.127728, 0.113069, 0.140665, 0.123056, 0.12409, 0.133471]"
COC(=O)C(CN)c1cccc(Br)c1,"[-0.12886, -0.258343, 0.600493, -0.537399, -0.20772, 0.058489, -0.707069, 0.111372, -0.157101, -0.061468, -0.155619, 0.125085, -0.151611, -0.200293, 0.11732, 0.107192, 0.108015, 0.119868, 0.071948, 0.06458, 0.289529, 0.290978, 0.118484, 0.117771, 0.129142, 0.135217]"
CCN(CC1CCCO1)c1nn2cc(C)nc2s1,"[-0.354034, 0.040354, -0.112266, -0.103786, 0.185963, -0.188336, -0.152253, 0.071301, -0.322142, 0.236377, -0.37855, 0.156108, -0.245567, 0.228301, -0.374761, -0.497158, 0.173178, -0.034756, 0.10717, 0.112227, 0.117306, 0.078233, 0.076717, 0.085139, 0.100933, 0.046668, 0.087683, 0.088454, 0.077803, 0.082577, 0.03989, 0.059007, 0.149238, 0.120465, 0.115185, 0.127332]"
O1[C@@H]2C=C(C)[C@@H](O)C[C@]2(CO)[C@]2(C)[C@@]3(OC3)[C@H]1C[C@H]2O,"[-0.333002, 0.15819, -0.233248, 0.065785, -0.365711, 0.213905, -0.558459, -0.244957, 0.030962, 0.054795, -0.529537, 0.0111, -0.368142, 0.133965, -0.301155, -0.088482, 0.14771, -0.290472, 0.21088, -0.548237, 0.057896, 0.111046, 0.114494, 0.112633, 0.110598, 0.04394, 0.370265, 0.090607, 0.096683, 0.054804, 0.057525, 0.374577, 0.106551, 0.108951, 0.118646, 0.105276, 0.113918, 0.058292, 0.104292, 0.10485, 0.048806, 0.369462]"
C=C1C2=C(C(=O)C(C)=C(OC)C2=O)N2C[C@@H]3N[C@@H]3[C@]12O,"[-0.345068, 0.037808, -0.209965, 0.091959, 0.36879, -0.42943, -0.106387, -0.338367, 0.123811, -0.133465, -0.134985, 0.357764, -0.419707, -0.170838, -0.047776, 0.037928, -0.462821, -0.03786, 0.365107, -0.570768, 0.140664, 0.139857, 0.11611, 0.117977, 0.122435, 0.09642, 0.106834, 0.106985, 0.085938, 0.100212, 0.095963, 0.287688, 0.112332, 0.394856]"
CCNCc1c(C)nn(-c2ccccc2)c1-n1cncn1,"[-0.365321, 0.063656, -0.418047, 0.013789, -0.152962, 0.205933, -0.379035, -0.362552, 0.072783, 0.148123, -0.154226, -0.079717, -0.100877, -0.076879, -0.157099, 0.113619, 0.09986, 0.118878, -0.427268, 0.150933, -0.320073, 0.109009, 0.099346, 0.104856, 0.057846, 0.052996, 0.248555, 0.054601, 0.077388, 0.126491, 0.123322, 0.136723, 0.125369, 0.109865, 0.106314, 0.107375, 0.120337, 0.120274, 0.125816]"
Cc1cc(=O)c(N)nn1-c1ccccc1C(F)(F)F,"[-0.405732, 0.249798, -0.37358, 0.34344, -0.531313, 0.301371, -0.633476, -0.368096, 0.044392, 0.150754, -0.15137, -0.052795, -0.080238, -0.073177, -0.191433, 0.778295, -0.242678, -0.250753, -0.25136, 0.146993, 0.136223, 0.137689, 0.151965, 0.341122, 0.333192, 0.135103, 0.113222, 0.117937, 0.124508]"
Cc1nc(C(C)C)[nH]c(=O)c1C(=O)N1CC2CCCC2C1,"[-0.407938, 0.368334, -0.483, 0.415471, 0.026109, -0.346636, -0.352469, -0.410097, 0.548985, -0.575737, -0.33313, 0.510451, -0.5833, -0.154165, -0.074076, -0.005043, -0.161124, -0.119526, -0.15973, -0.013891, -0.059974, 0.13886, 0.142487, 0.135315, 0.070689, 0.108936, 0.115542, 0.113581, 0.109591, 0.113026, 0.109846, 0.336961, 0.082375, 0.069155, 0.068162, 0.072841, 0.072809, 0.067292, 0.067085, 0.0758, 0.072458, 0.065328, 0.083236, 0.079113]"
CC(C#N)CN(C)CC(=O)c1sccc1Br,"[-0.351622, 0.021147, 0.296497, -0.476074, -0.062736, -0.147359, -0.232512, -0.186606, 0.465195, -0.416524, -0.17433, 0.153634, -0.168142, -0.154988, 0.065657, -0.077534, 0.122637, 0.122581, 0.119755, 0.101427, 0.090529, 0.07287, 0.088857, 0.100364, 0.09997, 0.108439, 0.11241, 0.163095, 0.143362]"
O=C1CN2C(=NN1)COc1ccc(NCC3CNC3)cc12,"[-0.569111, 0.532699, -0.131365, -0.109928, 0.250299, -0.348733, -0.252087, -0.015771, -0.239814, 0.126678, -0.171995, -0.230057, 0.240626, -0.396637, -0.006681, -0.032501, -0.022825, -0.451142, -0.024001, -0.312041, 0.093708, 0.119329, 0.111561, 0.327455, 0.081546, 0.110642, 0.13149, 0.110828, 0.273179, 0.054694, 0.065271, 0.064841, 0.067142, 0.061401, 0.241446, 0.066334, 0.05892, 0.1246]"
S1C(=O)N(c2ccccc2)C(=O)C1Cc1ccccc1,"[-0.103923, 0.470856, -0.446689, -0.247651, 0.193951, -0.164444, -0.082474, -0.100447, -0.087166, -0.165338, 0.527449, -0.47329, -0.102291, -0.187275, 0.104777, -0.154821, -0.091644, -0.104439, -0.090894, -0.151291, 0.129524, 0.107765, 0.106906, 0.111207, 0.131113, 0.12913, 0.104503, 0.109505, 0.111745, 0.104531, 0.102504, 0.106123, 0.102489]"
O=C(O)c1cccc(F)c1N(CC(F)(F)F)C1CC1,"[-0.540152, 0.659963, -0.534809, -0.110487, -0.10992, -0.071808, -0.197483, 0.228474, -0.138995, 0.047512, -0.17096, -0.242924, 0.76787, -0.270837, -0.248839, -0.254329, 0.075838, -0.250254, -0.25008, 0.423177, 0.118665, 0.118698, 0.144667, 0.135534, 0.129497, 0.065328, 0.123821, 0.111776, 0.11944, 0.121618]"
S(CC(=O)OCC(=O)c1[nH]c(C)c(C(=O)OCC)c1C)C,"[-0.055787, -0.31383, 0.626167, -0.534589, -0.2613, -0.05992, 0.386798, -0.453931, -0.066613, -0.30733, 0.298295, -0.407163, -0.295785, 0.597909, -0.532121, -0.294701, 0.120714, -0.372095, 0.138402, -0.369347, -0.359386, 0.157702, 0.147706, 0.102595, 0.103691, 0.326157, 0.132002, 0.140086, 0.139192, 0.064547, 0.060147, 0.117868, 0.115841, 0.112066, 0.124377, 0.124807, 0.130465, 0.129989, 0.137302, 0.149073]"
CC(=O)C(=NNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)=O,"[-0.467863, 0.496395, -0.468683, -0.113337, -0.08183, -0.148157, 0.216319, -0.164509, -0.089947, 0.763793, -0.251589, -0.250893, -0.241146, -0.10741, -0.089352, 0.761559, -0.240871, -0.248983, -0.248748, -0.154402, 0.507667, -0.466932, -0.482635, 0.143879, 0.145807, 0.146634, 0.285762, 0.140818, 0.132239, 0.124971, 0.139108, 0.15881, 0.153525]"
NC(=Nc1nc2ccccc2s1)NC(=O)c1ccc(F)cc1,"[-0.638811, 0.652237, -0.600819, 0.37762, -0.465984, 0.1923, -0.172719, -0.102121, -0.112437, -0.131977, -0.022269, -0.050939, -0.470762, 0.562412, -0.513577, -0.085629, -0.076151, -0.222541, 0.317552, -0.159013, -0.222374, -0.062106, 0.351951, 0.335742, 0.123893, 0.104452, 0.105867, 0.118422, 0.323784, 0.121963, 0.14864, 0.148858, 0.124536]"
CC(C)N1C2=NCCCC2N=C1C1CCCCN1,"[-0.393587, 0.236487, -0.388878, -0.223529, 0.30763, -0.45214, 0.020883, -0.148758, -0.141949, 0.077503, -0.497749, 0.302367, 0.084974, -0.168774, -0.115901, -0.149976, 0.019004, -0.436371, 0.109049, 0.115324, 0.117266, 0.040515, 0.114624, 0.11079, 0.110796, 0.054019, 0.063685, 0.073441, 0.073412, 0.077624, 0.083723, 0.083008, 0.038426, 0.089935, 0.077475, 0.073444, 0.065737, 0.076658, 0.07342, 0.031875, 0.065767, 0.248751]"
S=C1N(c2ccccc2)NC(=O)c2c(cccc2)N1C,"[-0.448702, 0.291422, -0.110845, 0.151843, -0.164576, -0.077733, -0.097446, -0.081184, -0.158308, -0.34374, 0.529036, -0.549884, -0.116663, 0.157675, -0.172651, -0.05973, -0.104359, -0.074208, -0.06486, -0.213964, 0.121341, 0.110245, 0.104312, 0.10753, 0.121821, 0.306747, 0.131089, 0.113116, 0.115377, 0.120284, 0.122208, 0.113965, 0.120843]"
O=C(NCc1nnc2c(C(F)(F)F)cc(Cl)cn12)c1ccco1,"[-0.563938, 0.489272, -0.380399, -0.044354, 0.216505, -0.251602, -0.292979, 0.238714, -0.166253, 0.778879, -0.239556, -0.240817, -0.242632, -0.107332, 0.10887, -0.083009, -0.03588, -0.013189, 0.065399, -0.17017, -0.192693, 0.04348, -0.136635, 0.300593, 0.096085, 0.095208, 0.148724, 0.141338, 0.161307, 0.150755, 0.12631]"
Cc1ccsc1-c1nccn1C1COCC1N1CCCCC1,"[-0.360493, 0.119574, -0.175443, -0.178231, 0.087581, -0.133448, 0.251166, -0.440766, -0.035482, -0.131697, -0.055641, 0.039156, 0.010917, -0.290459, 0.002186, 0.034798, -0.213358, -0.029821, -0.14401, -0.117817, -0.142155, -0.028646, 0.120078, 0.127325, 0.120809, 0.128862, 0.147998, 0.116529, 0.128444, 0.068987, 0.062597, 0.077604, 0.075094, 0.054699, 0.070555, 0.064573, 0.041281, 0.070702, 0.068252, 0.064079, 0.068073, 0.070921, 0.071602, 0.069544, 0.043484]"
CCCOc1ccccc1-c1ccc(C(C)=O)c(=O)[nH]1,"[-0.321881, -0.117952, 0.068232, -0.248718, 0.242375, -0.23181, -0.051822, -0.134046, -0.096793, -0.108259, 0.27995, -0.265128, 0.017557, -0.241405, 0.531504, -0.46303, -0.520965, 0.532969, -0.573846, -0.355566, 0.101939, 0.106216, 0.101069, 0.083502, 0.073122, 0.07986, 0.05944, 0.123814, 0.108064, 0.110721, 0.112829, 0.135033, 0.121984, 0.12863, 0.14776, 0.147865, 0.316787]"
CC(C)(C)NC(=O)c1nc(-c2c(F)cccc2F)cs1,"[-0.415568, 0.411093, -0.42095, -0.413555, -0.438959, 0.515285, -0.542091, 0.041421, -0.352106, 0.2168, -0.202222, 0.293857, -0.141521, -0.25787, -0.025551, -0.258518, 0.293112, -0.147226, -0.254211, 0.142307, 0.117373, 0.11326, 0.123657, 0.117801, 0.114735, 0.125902, 0.126773, 0.117825, 0.117993, 0.293066, 0.146422, 0.118503, 0.146162, 0.177002]"
C=CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccccc1)C1=C(COC1=O)N2,"[-0.326563, -0.058325, -0.028253, -0.203527, 0.322023, -0.291263, 0.556079, -0.542967, -0.480219, 0.646811, -0.58706, 0.026652, 0.080424, -0.138052, -0.090624, -0.108305, -0.092355, -0.150966, -0.223594, 0.204388, -0.018464, -0.301527, 0.561, -0.514498, -0.337788, 0.142525, 0.145013, 0.114053, 0.095095, 0.126682, 0.347627, 0.087002, 0.110665, 0.104632, 0.103188, 0.100573, 0.09668, 0.114375, 0.111832, 0.297029]"
O=C(O)C1CCC(CNc2c[nH]c(=O)[nH]c2=O)CC1,"[-0.559542, 0.668481, -0.568104, -0.107901, -0.143096, -0.152942, 0.004343, -0.024292, -0.389156, -0.012332, 0.002376, -0.38715, 0.687112, -0.619952, -0.47603, 0.509308, -0.536304, -0.155439, -0.129446, 0.41995, 0.09126, 0.079268, 0.074563, 0.06924, 0.071193, 0.055043, 0.069637, 0.065076, 0.251764, 0.132346, 0.347337, 0.351152, 0.077034, 0.073297, 0.083092, 0.078817]"
CC(C)CC(N)C(=O)NC(CC(C)C)P(=O)(O)O,"[-0.363473, 0.128432, -0.363434, -0.221652, 0.098363, -0.71669, 0.522673, -0.559513, -0.399609, -0.096829, -0.183585, 0.126341, -0.367171, -0.363354, 1.313128, -0.820798, -0.677145, -0.681179, 0.09909, 0.102941, 0.098964, 0.040405, 0.098039, 0.101139, 0.102824, 0.081407, 0.081186, 0.061024, 0.280758, 0.300682, 0.2998, 0.105066, 0.095502, 0.08768, 0.043295, 0.101807, 0.109344, 0.108685, 0.105443, 0.102059, 0.102932, 0.458639, 0.456783]"
CC1CCC(C(C)C)c2nc(O)c(C#N)c(C#N)c21,"[-0.36976, 0.053809, -0.158366, -0.145599, -0.076372, 0.112446, -0.362229, -0.365582, 0.247204, -0.462889, 0.467307, -0.477342, -0.131899, 0.296403, -0.41771, 0.042724, 0.277025, -0.389689, -0.045189, 0.108303, 0.11051, 0.119074, 0.065438, 0.084686, 0.072798, 0.081818, 0.078433, 0.078624, 0.045422, 0.100555, 0.108181, 0.109168, 0.108913, 0.104597, 0.103896, 0.425291]"
Nc1ccc(N)c2c1cnn2NCc1ccccc1,"[-0.664263, 0.252409, -0.241447, -0.189214, 0.18878, -0.656294, -0.00673, -0.130189, 0.011049, -0.334994, 0.135897, -0.324901, -0.056488, 0.083832, -0.141749, -0.095451, -0.105179, -0.093563, -0.152081, 0.320845, 0.317214, 0.118251, 0.121522, 0.307784, 0.270437, 0.119089, 0.25543, 0.088858, 0.072392, 0.105105, 0.105844, 0.104345, 0.103171, 0.110289]"
Cn1ccc(C(CN)N2CCN(c3ccccc3)CC2)c1,"[-0.233787, 0.105353, -0.12521, -0.265437, -0.021407, 0.071929, 0.014913, -0.684394, -0.242278, -0.04622, -0.042646, -0.17674, 0.186624, -0.222705, -0.0799, -0.15139, -0.08107, -0.210844, -0.047561, -0.046474, -0.167707, 0.119305, 0.119155, 0.104947, 0.114155, 0.12322, 0.057315, 0.055772, 0.043165, 0.267523, 0.28447, 0.054731, 0.069639, 0.061682, 0.081538, 0.106566, 0.10079, 0.097194, 0.098856, 0.110302, 0.080111, 0.056458, 0.07977, 0.058978, 0.121311]"
CC(=O)OCC12CC=C(C)C(C1)C(C(C)C)OC2,"[-0.498874, 0.683109, -0.570352, -0.283688, 0.002497, 0.084045, -0.169092, -0.226821, 0.136209, -0.36942, -0.072282, -0.200261, 0.146971, 0.058926, -0.360073, -0.356755, -0.336301, 0.005925, 0.161962, 0.154956, 0.150419, 0.076699, 0.076312, 0.082389, 0.090488, 0.100597, 0.115778, 0.115391, 0.120053, 0.070532, 0.087807, 0.079592, 0.03917, 0.05924, 0.107338, 0.103786, 0.102459, 0.099674, 0.104368, 0.100977, 0.076025, 0.050228]"
CCN(c1ncccc1C(=O)O)S(=O)(=O)c1cccc(C)c1,"[-0.349585, 0.023816, -0.305807, 0.343757, -0.364605, 0.125746, -0.179707, -0.041578, -0.22507, 0.661685, -0.511291, -0.539182, 1.122903, -0.565914, -0.547754, -0.098754, -0.084201, -0.086267, -0.134468, 0.166142, -0.377073, -0.142997, 0.0935, 0.123105, 0.109168, 0.081945, 0.106376, 0.091669, 0.126125, 0.122507, 0.414081, 0.124879, 0.114555, 0.11405, 0.125643, 0.121119, 0.121827, 0.119653]"
Cc1cc(C)c(S(=O)(=O)n2c(C)c(CCO)c(=O)n2C)c(C)c1,"[-0.38138, 0.213285, -0.230601, 0.198369, -0.400767, -0.262634, 1.130802, -0.543812, -0.534743, -0.254108, 0.227018, -0.391642, -0.173585, -0.146377, 0.122044, -0.56802, 0.440383, -0.52883, -0.079381, -0.23493, 0.199158, -0.388715, -0.237075, 0.124341, 0.130141, 0.12506, 0.120659, 0.119662, 0.136979, 0.126283, 0.145301, 0.14152, 0.13448, 0.099577, 0.093251, 0.053092, 0.035534, 0.379688, 0.118467, 0.10707, 0.125516, 0.120022, 0.130356, 0.135177, 0.123367]"
O[C@@]1(C)[C@@](O)(C)C[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2C1,"[-0.59056, 0.301307, -0.42882, 0.317693, -0.577118, -0.425974, -0.225148, -0.054126, 0.171986, -0.559034, 0.111286, -0.570757, 0.102329, -0.562602, 0.162195, -0.550685, -0.042593, -0.234699, 0.386669, 0.116107, 0.11302, 0.123374, 0.37472, 0.117766, 0.118456, 0.11727, 0.087847, 0.097864, 0.066946, 0.049882, 0.374542, 0.05339, 0.387206, 0.06934, 0.371513, 0.028967, 0.365535, 0.058199, 0.091491, 0.085216]"
CCn1nc(Br)nc1Sc1ccccc1NC(C)=O,"[-0.352166, 0.003664, 0.135934, -0.347765, 0.306048, -0.043445, -0.453087, 0.199589, -0.032783, -0.014799, -0.124853, -0.085955, -0.089785, -0.170366, 0.180768, -0.449893, 0.641747, -0.483805, -0.601679, 0.123021, 0.126198, 0.113814, 0.105484, 0.080796, 0.11668, 0.113503, 0.110998, 0.128987, 0.324441, 0.143918, 0.161531, 0.13326]"
CCC(CC)(NCc1cc(F)cc2cccnc12)C(N)=O,"[-0.319873, -0.141541, 0.115354, -0.131506, -0.324612, -0.446991, -0.02927, 0.069665, -0.260714, 0.311718, -0.163491, -0.303622, 0.063005, -0.087168, -0.152903, 0.098724, -0.347528, 0.133563, 0.563269, -0.6784, -0.570269, 0.100219, 0.107999, 0.106847, 0.086021, 0.070847, 0.084288, 0.091597, 0.102763, 0.111123, 0.093573, 0.235454, 0.077252, 0.062635, 0.135385, 0.146608, 0.115789, 0.120348, 0.084342, 0.322557, 0.346946]"
CCC1(CO)CCCN1Cc1nc(N)c2c(C)c(C)oc2n1,"[-0.310377, -0.157061, 0.16408, 0.039788, -0.541471, -0.192826, -0.123697, -0.021552, -0.223781, -0.119966, 0.422066, -0.535707, 0.474319, -0.640389, -0.271076, -0.005906, -0.337618, 0.209884, -0.397365, -0.221727, 0.390723, -0.521262, 0.101206, 0.096658, 0.09818, 0.07511, 0.073824, 0.070444, 0.041494, 0.363448, 0.08352, 0.077929, 0.073764, 0.070377, 0.054566, 0.042979, 0.089556, 0.067766, 0.330083, 0.34452, 0.122469, 0.117046, 0.117206, 0.133168, 0.131339, 0.144265]"
CSc1nc(N2CCNCC2)c2sc3c(c2n1)CCCC3,"[-0.339751, -0.08032, 0.351112, -0.480358, 0.340514, -0.142755, -0.047506, 0.002764, -0.436822, -0.007134, -0.050373, -0.197341, -0.01564, 0.018463, -0.037035, 0.204209, -0.435993, -0.133905, -0.124586, -0.116509, -0.150358, 0.14842, 0.134017, 0.132921, 0.091574, 0.069783, 0.057121, 0.063019, 0.241133, 0.084417, 0.069202, 0.075052, 0.062663, 0.083204, 0.086369, 0.072693, 0.072246, 0.075483, 0.075179, 0.093712, 0.091116]"
O=c1cc(CSc2ccc(Cl)cc2)[nH]c2nccn12,"[-0.531189, 0.550358, -0.42036, 0.306726, -0.21459, -0.130023, 0.040781, -0.09919, -0.148354, 0.168051, -0.125196, -0.150619, -0.105019, -0.360156, 0.429925, -0.485459, -0.001096, -0.107148, -0.157169, 0.169772, 0.128757, 0.14069, 0.118277, 0.132919, 0.135214, 0.117072, 0.335629, 0.124153, 0.137244]"
Nc1oc2cccnc2c1-c1nc2c(s1)CCCC2,"[-0.625336, 0.461054, -0.227626, 0.152814, -0.149186, -0.16526, 0.065316, -0.358096, 0.145801, -0.289057, 0.208331, -0.429697, 0.158718, -0.068764, -0.010991, -0.13908, -0.117629, -0.121319, -0.169182, 0.337377, 0.361783, 0.139605, 0.117802, 0.087185, 0.088022, 0.083079, 0.072505, 0.073724, 0.072775, 0.071819, 0.084942, 0.088571]"
O=C(O)c1ccc(-c2csc(CC(F)(F)F)n2)cc1,"[-0.561755, 0.644091, -0.551762, -0.076154, -0.083274, -0.135328, 0.064024, 0.174614, -0.251819, 0.078685, 0.215866, -0.39559, 0.799209, -0.246863, -0.258889, -0.254855, -0.372089, -0.120694, -0.079457, 0.423125, 0.120023, 0.117194, 0.169231, 0.169369, 0.17493, 0.117776, 0.120392]"
Cc1nc2cc(-c3cn(CCN)cn3)ccc2n1C1CC1,"[-0.42563, 0.393685, -0.559822, 0.149313, -0.220298, 0.033543, 0.108713, -0.181586, 0.039485, -0.069041, 0.051205, -0.7081, 0.076738, -0.471035, -0.140112, -0.181647, 0.081835, -0.128954, 0.103745, -0.246003, -0.254375, 0.146251, 0.144627, 0.149404, 0.127896, 0.143138, 0.099555, 0.092334, 0.043959, 0.07104, 0.293296, 0.297907, 0.120976, 0.10195, 0.12485, 0.080532, 0.126086, 0.127549, 0.1272, 0.129791]"
O=C1N2c3c(cccc3CCC2)C12C(C#N)=C(N)OC1=C2C(=O)CCC1,"[-0.528202, 0.458967, -0.160802, 0.092472, -0.035652, -0.12593, -0.12947, -0.145228, 0.035137, -0.155134, -0.147162, 0.00332, 0.032466, -0.273988, 0.302145, -0.481013, 0.461019, -0.645328, -0.220839, 0.293232, -0.229646, 0.464777, -0.46484, -0.255203, -0.100831, -0.220555, 0.108897, 0.100501, 0.106072, 0.085198, 0.089695, 0.090051, 0.086972, 0.088524, 0.073884, 0.361828, 0.356841, 0.114059, 0.116063, 0.083238, 0.080012, 0.117591, 0.116861]"
Nc1ccccc1SC(CC(=O)c1cccs1)c1cccnc1,"[-0.651806, 0.278787, -0.232712, -0.067452, -0.154502, -0.096572, -0.073619, -0.133612, 0.016444, -0.281638, 0.463263, -0.43107, -0.136075, -0.08788, -0.119615, -0.156281, 0.088819, 0.027449, -0.095963, -0.14676, 0.080982, -0.345398, 0.059633, 0.324313, 0.298222, 0.119309, 0.100344, 0.103489, 0.104751, 0.082948, 0.124185, 0.119775, 0.132991, 0.135071, 0.156028, 0.110318, 0.115216, 0.081243, 0.087375]"
Cc1ccc(S(=O)(=O)n2cccc2CO)cc1,"[-0.379753, 0.192005, -0.144935, -0.063144, -0.132161, 1.126173, -0.540241, -0.544843, -0.216269, -0.069408, -0.181266, -0.236408, 0.126116, 0.066142, -0.53811, -0.065361, -0.154323, 0.129828, 0.12371, 0.124639, 0.120821, 0.114517, 0.116973, 0.133516, 0.140549, 0.054962, 0.069367, 0.377142, 0.125717, 0.124047]"
CC(=O)N1CSC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"[-0.471494, 0.584295, -0.558939, -0.207252, -0.03928, -0.131288, -0.174375, 0.01397, 0.520086, -0.53038, -0.42599, 0.035255, -0.213712, 0.067222, -0.134557, -0.219305, 0.329748, -0.513747, -0.24177, -0.106023, 0.645423, -0.555629, -0.536374, 0.149599, 0.150521, 0.151656, 0.100026, 0.085982, 0.120391, 0.112317, 0.101424, 0.300089, 0.098412, 0.097698, 0.103688, 0.105972, 0.128891, 0.404658, 0.124735, 0.106784, 0.421273]"
Clc1c2[nH]ccc(=O)c2cc(N=Cc2ccc(C#N)cc2)c1N,"[-0.086417, -0.092421, 0.174694, -0.273948, 0.103032, -0.329663, 0.43039, -0.545923, -0.13635, -0.141636, 0.090415, -0.305714, 0.094613, 0.065387, -0.125749, -0.101401, 0.046082, 0.275617, -0.445999, -0.102068, -0.112852, 0.216985, -0.609542, 0.294952, 0.115116, 0.141709, 0.120837, 0.087951, 0.123718, 0.128554, 0.128644, 0.116979, 0.327147, 0.326861]"
COC1=CC23CCN(C)C(Cc4ccc(OC)c(O)c42)C3=CC1=O,"[-0.131092, -0.207405, 0.100983, -0.217334, 0.116377, -0.190777, -0.026651, -0.197942, -0.226263, 0.070355, -0.217603, 0.060686, -0.167011, -0.218089, 0.121034, -0.216162, -0.125826, 0.171408, -0.443702, -0.096012, 0.085792, -0.28515, 0.396098, -0.480029, 0.093457, 0.091748, 0.09381, 0.13027, 0.10238, 0.090524, 0.078752, 0.046881, 0.077199, 0.101147, 0.101706, 0.063842, 0.092102, 0.099471, 0.111748, 0.118361, 0.097975, 0.110578, 0.100355, 0.388001, 0.134008]"
CN(C)C1CCNC1c1cccc(Br)c1,"[-0.22678, -0.171142, -0.220642, 0.07535, -0.192797, 0.031171, -0.45157, 0.075547, 0.073797, -0.149361, -0.064709, -0.158104, 0.128039, -0.147486, -0.193586, 0.075056, 0.102371, 0.096377, 0.099196, 0.075223, 0.092678, 0.029998, 0.084219, 0.087237, 0.049567, 0.048203, 0.238278, 0.047973, 0.106991, 0.108169, 0.124462, 0.126274]"
CCOC(=O)C=C(N)C1CCN(C(=O)OC(C)(C)C)CC1,"[-0.370443, 0.128593, -0.316224, 0.621993, -0.587689, -0.533424, 0.368155, -0.607539, -0.04122, -0.174598, -0.012671, -0.231527, 0.664572, -0.600272, -0.360027, 0.453783, -0.423755, -0.434599, -0.436237, -0.018199, -0.176894, 0.114178, 0.111905, 0.113201, 0.057287, 0.058556, 0.13801, 0.327394, 0.326911, 0.068688, 0.092413, 0.089912, 0.061891, 0.089348, 0.121303, 0.121207, 0.120842, 0.124483, 0.126618, 0.122525, 0.120214, 0.127663, 0.123398, 0.060224, 0.087389, 0.090649, 0.092014]"
O=c1[nH]nc(SCC2=NCCN2C(F)F)n1Cc1ccccc1,"[-0.596147, 0.584085, -0.267445, -0.315239, 0.194067, -0.016134, -0.229502, 0.365382, -0.440926, 0.010294, -0.025373, -0.323616, 0.524225, -0.241594, -0.218257, -0.190975, -0.041081, 0.070727, -0.140965, -0.088439, -0.100522, -0.090531, -0.15064, 0.33707, 0.136153, 0.146932, 0.084227, 0.086252, 0.080259, 0.083028, 0.038657, 0.095465, 0.108801, 0.11008, 0.106971, 0.105101, 0.106755, 0.102852]"
COc1nc2ccccc2nc1SCC(=O)NCc1ccco1,"[-0.122239, -0.199016, 0.349285, -0.422449, 0.173439, -0.164645, -0.082677, -0.090648, -0.157141, 0.149257, -0.333624, 0.088747, -0.01522, -0.281884, 0.569564, -0.570208, -0.407255, -0.037469, 0.179, -0.251136, -0.194258, 0.030236, -0.15732, 0.11424, 0.104809, 0.104572, 0.124451, 0.107608, 0.106101, 0.121108, 0.164629, 0.134809, 0.266559, 0.092512, 0.110942, 0.147358, 0.136458, 0.111505]"
CC(C(F)(F)F)S(=O)(=O)N(Cc1ccc(F)cc1)C1CC1,"[-0.326754, -0.295423, 0.776717, -0.244185, -0.245213, -0.237954, 1.133442, -0.557824, -0.543209, -0.321386, -0.056613, 0.064362, -0.105528, -0.228601, 0.293502, -0.168266, -0.228615, -0.117823, 0.099325, -0.259766, -0.234857, 0.132333, 0.137021, 0.13642, 0.149889, 0.10081, 0.085215, 0.108743, 0.141235, 0.140571, 0.113799, 0.075824, 0.121108, 0.123046, 0.115159, 0.123494]"
CCNc1ncccc1S(=O)(=O)NC(C)(C)C(N)=O,"[-0.357582, 0.086542, -0.382517, 0.397685, -0.410772, 0.146126, -0.212567, -0.000912, -0.296205, 1.202663, -0.56623, -0.587353, -0.598383, 0.263894, -0.416554, -0.4193, 0.56632, -0.699313, -0.558773, 0.112437, 0.11253, 0.117755, 0.054029, 0.056742, 0.289561, 0.08646, 0.12289, 0.112481, 0.309734, 0.135017, 0.121637, 0.12241, 0.120247, 0.133902, 0.129044, 0.342716, 0.363641]"
COn1c(I)nc2ccccc12,"[-0.155816, -0.135924, 0.064348, 0.179277, 0.004596, -0.438264, 0.159749, -0.151261, -0.111236, -0.097693, -0.170432, 0.054384, 0.125337, 0.100118, 0.106758, 0.127639, 0.106677, 0.109044, 0.122699]"
C[C@@H]1Oc2ccc(C(=CC(=O)O)C3CCC3)cc2NC1=O,"[-0.389631, 0.137782, -0.254267, 0.154639, -0.191985, -0.144391, 0.04773, 0.154782, -0.371661, 0.693841, -0.585351, -0.568059, -0.013284, -0.149127, -0.130988, -0.165154, -0.221981, 0.131088, -0.381032, 0.516926, -0.570088, 0.123978, 0.12948, 0.132758, 0.079872, 0.138112, 0.118065, 0.137872, 0.427662, 0.080833, 0.080693, 0.077678, 0.072168, 0.073247, 0.079908, 0.070013, 0.140999, 0.336875]"
S(c1oc(C)c(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)c1)CC,"[-0.152067, 0.145497, -0.200141, 0.24401, -0.402138, -0.091911, 0.06671, -0.273086, 0.30018, -0.493788, 0.449481, -0.662351, -0.215208, 0.285685, -0.377491, -0.164231, 0.223582, -0.386386, -0.218508, -0.266429, -0.078009, -0.31665, 0.132616, 0.130881, 0.143729, 0.074053, 0.35105, 0.362814, 0.314351, 0.133103, 0.137488, 0.133265, 0.14986, 0.097695, 0.089913, 0.114476, 0.108971, 0.108983]"
O=C1OC2(c3c(OC)cccc3)C(=O)c3c(cccc3)OC12C,"[-0.438111, 0.52655, -0.289518, 0.092611, -0.084079, 0.22363, -0.196954, -0.123338, -0.234068, -0.065591, -0.129883, -0.099446, 0.386952, -0.424776, -0.162865, 0.273596, -0.214557, -0.038625, -0.134831, -0.053644, -0.233625, 0.167432, -0.412212, 0.110085, 0.097727, 0.100604, 0.123019, 0.10723, 0.109062, 0.117775, 0.136646, 0.110992, 0.111071, 0.117649, 0.140388, 0.146628, 0.13648]"
O=CN1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)O,"[-0.539486, 0.357105, -0.158586, -0.057332, -0.038939, -0.143794, -0.148562, -0.025082, -0.229423, -0.019105, -0.151816, -0.140755, -0.065935, 0.063687, 0.088346, -0.19217, -0.103567, -0.280705, 0.708446, -0.57654, -0.57032, 0.050967, 0.070131, 0.089947, 0.063262, 0.075644, 0.06909, 0.075404, 0.075624, 0.037924, 0.065018, 0.064194, 0.043595, 0.071881, 0.080032, 0.069595, 0.073972, 0.064991, 0.026677, 0.0575, 0.090329, 0.079417, 0.074107, 0.083293, 0.127368, 0.118891, 0.42568]"
CC1(C)CC(=O)C2(CC(=O)N3CCc4ccccc4C23)C(=O)C1,"[-0.393686, 0.27005, -0.3931, -0.332844, 0.478474, -0.460309, -0.112858, -0.29048, 0.534127, -0.561744, -0.212929, 0.001266, -0.186971, 0.070257, -0.15353, -0.098374, -0.100235, -0.124872, 0.004078, 0.087418, 0.454191, -0.441096, -0.326581, 0.115873, 0.117351, 0.114621, 0.113694, 0.11694, 0.114894, 0.125488, 0.127233, 0.133275, 0.14198, 0.071787, 0.080746, 0.097116, 0.105453, 0.108386, 0.104745, 0.102804, 0.07849, 0.065891, 0.124682, 0.128299]"
Cc1nc2sc3c(c2c(=O)n1CC(O)CO)C(C(=O)O)CC3,"[-0.447226, 0.435966, -0.472926, 0.178385, 0.028652, -0.016989, 0.027368, -0.203107, 0.481891, -0.535009, -0.159911, -0.079992, 0.200537, -0.547533, 0.034193, -0.55775, -0.135817, 0.672762, -0.575978, -0.530123, -0.120597, -0.144611, 0.150667, 0.141784, 0.145791, 0.102813, 0.099941, 0.044444, 0.375886, 0.07013, 0.058469, 0.380731, 0.111016, 0.418217, 0.091926, 0.088747, 0.09462, 0.092633]"
Cn1ncc2c1C1(CNC2)CN(Cc2ccccc2)C1,"[-0.23934, 0.178268, -0.358155, -0.080799, -0.076758, 0.005775, 0.071978, -0.032007, -0.427416, 0.018287, -0.102384, -0.204515, -0.073023, 0.087626, -0.159764, -0.093081, -0.113962, -0.09513, -0.134461, -0.093616, 0.112515, 0.106029, 0.132037, 0.12442, 0.046776, 0.081536, 0.250711, 0.069207, 0.047784, 0.072414, 0.076423, 0.079214, 0.048537, 0.106746, 0.102835, 0.103325, 0.104073, 0.104494, 0.074001, 0.0794]"
Cc1csc2nc(C(C)C(N)=O)c(Br)n12,"[-0.392592, 0.249104, -0.309794, 0.064138, 0.222543, -0.467667, 0.129636, -0.087054, -0.3466, 0.618007, -0.706325, -0.591059, 0.026181, -0.041192, -0.084559, 0.143586, 0.132494, 0.130274, 0.176863, 0.106166, 0.122097, 0.110124, 0.104185, 0.347979, 0.343467]"
CCCN1C=N[C@@H](c2cccc(Br)c2)C1=N,"[-0.318424, -0.103933, -0.01617, -0.12887, 0.184643, -0.453747, 0.019086, 0.098189, -0.157335, -0.065599, -0.15203, 0.127797, -0.140276, -0.181459, 0.375677, -0.706629, 0.102356, 0.098334, 0.101915, 0.076845, 0.070998, 0.080098, 0.077912, 0.117958, 0.105748, 0.110918, 0.113743, 0.12506, 0.126716, 0.310477]"
O=C1OC2C3(C)C14OC4CC3(O)C1C(=O)OC2C1C(O)(C)C,"[-0.462502, 0.54671, -0.299222, 0.090428, -0.011843, -0.358111, 0.036255, -0.252224, 0.108945, -0.288384, 0.317054, -0.551269, -0.249454, 0.585861, -0.502748, -0.316451, 0.149545, -0.131092, 0.411758, -0.594027, -0.445141, -0.440478, 0.055573, 0.125179, 0.125199, 0.130494, 0.108739, 0.126644, 0.123575, 0.391196, 0.128114, 0.10601, 0.094144, 0.389083, 0.123647, 0.126031, 0.127921, 0.126122, 0.124698, 0.124022]"
Brc1csc2snc(-c3ccon3)c12,"[-0.066672, 0.078377, -0.238515, 0.157417, -0.089921, 0.21818, -0.367735, 0.203047, 0.144962, -0.262568, 0.059066, -0.030331, -0.217002, -0.072713, 0.176647, 0.169922, 0.137838]"
CC1CCCN(Cc2c(N)n(C)c(=O)n(C)c2=O)C1,"[-0.363843, 0.06573, -0.155818, -0.149354, -0.02339, -0.209905, -0.013556, -0.331965, 0.388944, -0.629244, -0.163772, -0.209413, 0.568476, -0.585176, -0.191131, -0.194578, 0.475453, -0.563947, -0.061875, 0.099753, 0.103854, 0.105313, 0.048352, 0.071308, 0.067126, 0.075511, 0.077088, 0.067891, 0.048053, 0.069371, 0.06525, 0.325206, 0.311236, 0.110581, 0.138688, 0.112894, 0.11643, 0.116142, 0.107585, 0.057853, 0.052876]"
Fc1nc(NCc2ccc(CNc3nc(F)ncc3)cc2)ccn1,"[-0.173748, 0.624128, -0.569233, 0.449355, -0.362737, -0.012516, 0.069886, -0.135268, -0.140709, 0.066556, -0.008794, -0.36403, 0.451469, -0.569011, 0.62315, -0.174094, -0.5189, 0.19159, -0.346706, -0.13481, -0.140725, -0.344602, 0.189645, -0.51913, 0.29856, 0.075192, 0.084843, 0.116765, 0.114035, 0.074533, 0.08413, 0.298327, 0.09714, 0.138322, 0.116929, 0.113918, 0.138397, 0.098142]"
CC(=N)Nc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1,"[-0.433884, 0.546396, -0.793443, -0.455212, 0.218169, -0.173475, -0.201593, 0.148723, -0.220358, 0.027073, 0.061431, -0.138257, -0.09036, -0.113004, -0.094521, -0.151445, 0.165338, -0.268392, 0.022986, 0.056122, -0.144054, -0.092554, -0.099281, -0.096395, -0.117455, -0.296107, 0.13138, 0.139182, 0.14227, 0.299556, 0.304517, 0.119806, 0.120454, 0.068659, 0.080347, 0.108717, 0.104968, 0.103642, 0.103341, 0.107436, 0.064063, 0.082054, 0.101695, 0.100774, 0.100235, 0.099265, 0.107383, 0.14381]"
Cn1c(=O)c2nc(Cl)n(CC#N)c2n(C)c1=O,"[-0.1979, -0.201131, 0.481599, -0.511976, -0.082375, -0.38358, 0.292853, -0.038593, -0.096717, -0.050085, 0.284341, -0.404773, 0.199716, -0.123537, -0.216688, 0.572265, -0.558352, 0.129617, 0.117275, 0.116251, 0.141127, 0.146304, 0.120296, 0.117648, 0.146415]"
S=c1n(C)c(=O)n(CC(C)C)c2ncn(Cc3ccccc3)c12,"[-0.478062, 0.20558, -0.085427, -0.2104, 0.563366, -0.555867, -0.176029, -0.039171, 0.102524, -0.36419, -0.362497, 0.25981, -0.452206, 0.134701, 0.027963, -0.070968, 0.066319, -0.14198, -0.093956, -0.096732, -0.091912, -0.139781, -0.086797, 0.129774, 0.113699, 0.115718, 0.094767, 0.087895, 0.054313, 0.109534, 0.10555, 0.107802, 0.100749, 0.10423, 0.108066, 0.117615, 0.094188, 0.093126, 0.114121, 0.10841, 0.106776, 0.107563, 0.111815]"
O[S+](CCN1CCOCC1)C(c1ccccc1)c1ccccc1,"[-0.488772, 0.649935, -0.281064, -0.036788, -0.189773, -0.083297, 0.044257, -0.302021, 0.042127, -0.061313, -0.149931, 0.061026, -0.130268, -0.069387, -0.074429, -0.073278, -0.138948, 0.060704, -0.134503, -0.083601, -0.08138, -0.085609, -0.124101, 0.452192, 0.149347, 0.168082, 0.061442, 0.064321, 0.077342, 0.092684, 0.050536, 0.071508, 0.084494, 0.054633, 0.072047, 0.06611, 0.124874, 0.109, 0.115543, 0.116511, 0.115852, 0.115893, 0.118725, 0.115824, 0.115076, 0.114732, 0.103648]"
s1c(CCO)c(CC)[n+](Cc2c(N)nc(C)cc2)c1,"[0.224262, -0.024854, -0.179449, 0.120655, -0.534173, 0.124064, -0.14834, -0.319027, 0.068555, -0.051228, -0.126494, 0.398284, -0.666327, -0.470831, 0.352408, -0.406292, -0.239941, -0.053199, -0.046059, 0.120076, 0.11763, 0.064162, 0.04473, 0.381945, 0.114082, 0.105721, 0.099435, 0.123198, 0.113647, 0.1147, 0.12145, 0.33723, 0.320823, 0.134805, 0.135961, 0.130206, 0.131786, 0.106914, 0.159487]"
Cc1cccc2c1C(N(C)C1CCN(C)CC1)CN(C)C2CN,"[-0.372244, 0.128293, -0.174934, -0.1038, -0.160521, 0.003883, -0.051313, 0.078918, -0.190573, -0.231527, 0.124574, -0.212539, -0.027098, -0.19206, -0.23224, -0.008076, -0.212923, -0.084309, -0.188895, -0.228504, 0.034877, 0.021963, -0.690137, 0.109607, 0.112063, 0.104536, 0.101874, 0.099849, 0.100163, 0.03625, 0.100946, 0.103095, 0.076705, 0.039381, 0.091516, 0.078853, 0.049053, 0.072832, 0.070201, 0.09441, 0.098746, 0.052371, 0.045305, 0.085599, 0.086697, 0.059425, 0.080289, 0.076691, 0.101408, 0.10077, 0.051164, 0.071733, 0.062511, 0.276724, 0.278414]"
S=C(N(c1ncccc1)Cc1ccccc1)NC(=O)C1CC1,"[-0.49396, 0.392214, -0.18278, 0.304294, -0.375386, 0.110374, -0.146297, -0.011173, -0.191634, -0.054521, 0.070826, -0.131926, -0.092631, -0.102325, -0.094998, -0.135121, -0.444614, 0.599164, -0.53332, -0.146134, -0.194888, -0.216176, 0.090591, 0.124711, 0.114074, 0.138072, 0.089198, 0.087411, 0.108975, 0.104259, 0.103596, 0.104172, 0.109667, 0.306807, 0.114597, 0.117386, 0.120614, 0.119334, 0.117547]"
C[C@@H]1CCC(C=Nc2ccccc2O)=C2NC=C(C(=O)O)C(=O)N12,"[-0.388855, 0.178101, -0.187063, -0.138922, -0.164155, 0.115818, -0.341986, 0.100531, -0.170908, -0.12744, -0.083804, -0.250973, 0.251577, -0.48211, 0.281545, -0.261465, 0.179475, -0.350393, 0.658788, -0.583067, -0.540702, 0.504204, -0.534282, -0.181423, 0.11708, 0.122246, 0.125115, 0.069956, 0.089256, 0.098664, 0.089554, 0.077783, 0.080633, 0.114696, 0.103021, 0.105735, 0.125121, 0.399708, 0.281178, 0.128198, 0.389564]"
CC1CNc2c(F)cccc2C1N1CCNCC1,"[-0.360087, -0.007038, -0.004162, -0.377263, 0.078315, 0.187245, -0.154815, -0.226, -0.110818, -0.145035, -0.027646, 0.054304, -0.215201, -0.057773, -0.005779, -0.433151, -0.009093, -0.056041, 0.101268, 0.102611, 0.105702, 0.06316, 0.051537, 0.078314, 0.27966, 0.137395, 0.104843, 0.102689, 0.054225, 0.069737, 0.047771, 0.064069, 0.056109, 0.213187, 0.063625, 0.054372, 0.049588, 0.070176]"
CC(C(=O)O)c1cnc(-c2ccccc2Cl)nc1,"[-0.342174, -0.097076, 0.670441, -0.548631, -0.551775, -0.003032, 0.088597, -0.391666, 0.366764, -0.053066, -0.101167, -0.100797, -0.075072, -0.158869, 0.126698, -0.117656, -0.389233, 0.101883, 0.119563, 0.121828, 0.124323, 0.101338, 0.42345, 0.105307, 0.121303, 0.109905, 0.113025, 0.130246, 0.105543]"
CC(C)(C)OC(=O)N1CC(O)C(c2ccccc2)C1,"[-0.420484, 0.449997, -0.436747, -0.43658, -0.354579, 0.670415, -0.588818, -0.244115, -0.069864, 0.230089, -0.574885, -0.097333, 0.074391, -0.160877, -0.090749, -0.116576, -0.091648, -0.147122, -0.027845, 0.120516, 0.120033, 0.119801, 0.126619, 0.124902, 0.121347, 0.126112, 0.122982, 0.120372, 0.075231, 0.095897, 0.033151, 0.38033, 0.082914, 0.104741, 0.102274, 0.102188, 0.104365, 0.105918, 0.071843, 0.071792]"
COc1ccc(C(N)(CC(C)C)C(=O)O)cc1OC,"[-0.132914, -0.189522, 0.13566, -0.216146, -0.152917, 0.020614, 0.145907, -0.708643, -0.21364, 0.135793, -0.362988, -0.370832, 0.62945, -0.541365, -0.51828, -0.257363, 0.164545, -0.193882, -0.130195, 0.09714, 0.108934, 0.095633, 0.117608, 0.100947, 0.304182, 0.29433, 0.088413, 0.09175, 0.038422, 0.099408, 0.101957, 0.100375, 0.101499, 0.099176, 0.097128, 0.417394, 0.123915, 0.093426, 0.090401, 0.09468]"
COc1cccc(OC)c1CN=C(N)c1cc2cc(F)ccc2[nH]1,"[-0.13659, -0.191018, 0.229283, -0.28817, -0.058483, -0.28491, 0.224506, -0.20719, -0.133814, -0.158842, 0.030925, -0.491267, 0.383948, -0.670293, 0.092548, -0.312675, 0.045965, -0.285476, 0.270076, -0.180544, -0.241946, -0.160232, 0.152688, -0.306119, 0.099998, 0.109889, 0.10043, 0.121929, 0.11407, 0.119267, 0.100776, 0.110447, 0.1002, 0.074187, 0.055754, 0.334962, 0.338133, 0.154712, 0.15015, 0.140841, 0.133346, 0.318537]"
COc1ccc2oc(C)c(-c3nnc(CN)o3)c2c1,"[-0.128252, -0.217337, 0.253667, -0.210241, -0.165686, 0.161569, -0.19927, 0.316725, -0.416595, -0.227382, 0.374191, -0.300298, -0.325084, 0.331979, -0.023865, -0.658172, -0.231492, 0.022437, -0.27151, 0.099003, 0.106506, 0.098842, 0.132968, 0.13678, 0.144212, 0.148985, 0.144097, 0.103427, 0.103028, 0.288963, 0.290296, 0.117507]"
CC(CSc1nncn1C1CC1)c1ccccc1,"[-0.361379, 0.050953, -0.162098, -0.073269, 0.185213, -0.310348, -0.273857, 0.052963, -0.044348, 0.085064, -0.245227, -0.247786, 0.07811, -0.144667, -0.08961, -0.111429, -0.092825, -0.157833, 0.114382, 0.111773, 0.10502, 0.064985, 0.106291, 0.107874, 0.13565, 0.085693, 0.129022, 0.127369, 0.128632, 0.12645, 0.107665, 0.101214, 0.101702, 0.103931, 0.104719]"
N#CCC(=O)CCc1cccc(Br)c1,"[-0.470343, 0.349698, -0.303332, 0.529001, -0.44356, -0.268273, -0.155727, 0.127445, -0.161407, -0.069194, -0.159603, 0.12525, -0.144096, -0.207953, 0.158699, 0.174786, 0.121708, 0.129356, 0.095006, 0.094302, 0.112963, 0.113215, 0.124829, 0.127231]"
O=C1O[C@@H]2C3=C(C)C(=O)C[C@H]3[C@@](O)(C)CC[C@H]2C1=C,"[-0.518663, 0.564681, -0.292613, 0.14267, 0.002723, -0.008944, -0.349323, 0.441178, -0.490953, -0.290851, -0.078542, 0.363581, -0.577481, -0.439037, -0.236212, -0.129974, -0.062502, -0.030403, -0.264468, 0.066614, 0.119148, 0.120654, 0.129361, 0.128469, 0.12684, 0.081171, 0.376161, 0.129096, 0.127303, 0.116358, 0.088943, 0.088167, 0.083822, 0.078484, 0.094005, 0.152173, 0.14836]"
CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@H]3N,"[-0.23244, -0.19975, -0.026128, -0.197656, 0.071294, -0.166874, -0.145445, -0.021915, -0.020412, -0.035977, 0.106914, -0.218999, 0.088467, -0.160883, -0.109598, -0.142898, 0.016076, -0.046147, 0.162978, -0.703955, 0.074334, 0.096992, 0.100941, 0.072372, 0.060273, 0.087319, 0.093378, 0.100915, 0.104379, 0.053992, 0.095331, 0.093222, 0.107793, 0.098048, 0.108101, 0.06106, 0.29129, 0.283607]"
O=C1c2ccccc2C2(O)NC3=NONC3=NC12O,"[-0.421537, 0.355289, -0.068452, -0.063102, -0.098719, -0.055935, -0.112974, -0.008174, 0.344978, -0.549673, -0.420101, 0.248611, -0.298186, -0.020358, -0.242072, 0.296774, -0.502122, 0.259728, -0.55063, 0.116804, 0.114457, 0.112288, 0.118644, 0.395233, 0.323888, 0.319777, 0.405564]"
CNc1nc(-c2c(Cl)cccc2OC)ncc1F,"[-0.176187, -0.295327, 0.304957, -0.491983, 0.395972, -0.16773, 0.146413, -0.113399, -0.199369, -0.045783, -0.250103, 0.256219, -0.191111, -0.130848, -0.426187, 0.019548, 0.095651, -0.13216, 0.113614, 0.098213, 0.099824, 0.298169, 0.124863, 0.113369, 0.12102, 0.112706, 0.100046, 0.097558, 0.122045]"
O=C(O)CNc1ncnc2c(Cl)cc(Cl)cc12,"[-0.515168, 0.673625, -0.546551, -0.154849, -0.336734, 0.390336, -0.477739, 0.275792, -0.437662, 0.175364, 0.10964, -0.092505, -0.201477, 0.169803, -0.113928, -0.183655, -0.07026, 0.431643, 0.120423, 0.121654, 0.297514, 0.082208, 0.151015, 0.131511]"
NC(c1nnc(CO)o1)c1cccc(F)c1Cl,"[-0.663203, 0.099773, 0.298238, -0.298199, -0.305425, 0.324646, 0.031143, -0.515909, -0.251161, 0.02834, -0.138374, -0.064387, -0.215351, 0.247641, -0.14398, -0.033483, -0.058346, 0.301483, 0.302601, 0.103592, 0.113818, 0.084567, 0.378368, 0.109467, 0.116199, 0.147942]"
CC(NC(=O)C1CC1C)c1nc2cc(-c3ccccc3F)ncn2n1,"[-0.378582, 0.148641, -0.446554, 0.569762, -0.594197, -0.190455, -0.252432, 0.04949, -0.341443, 0.302326, -0.504065, 0.320299, -0.26896, 0.250403, -0.094738, -0.094591, -0.119376, -0.059843, -0.226282, 0.266226, -0.154392, -0.385286, 0.187139, 0.105303, -0.371695, 0.12214, 0.128781, 0.125047, 0.082105, 0.304531, 0.104929, 0.119862, 0.118783, 0.082475, 0.108834, 0.106154, 0.10526, 0.164019, 0.119407, 0.111282, 0.113233, 0.141301, 0.125159]"
Clc1c(C)cc2c(c1)SC(NNCCO)=NS2(=O)=O,"[-0.100201, 0.113145, 0.112002, -0.373937, -0.119716, -0.146767, 0.077249, -0.185247, -0.060574, 0.385738, -0.259234, -0.258691, -0.050864, 0.099526, -0.561089, -0.569986, 1.184364, -0.569861, -0.558658, 0.125527, 0.133197, 0.125452, 0.132021, 0.14174, 0.298716, 0.247443, 0.073359, 0.072842, 0.051185, 0.054465, 0.386854]"
s1cc(-n2[nH]c3c4c(ncc3c2=O)cccc4)c(C)c1,"[0.107854, -0.287735, 0.098409, -0.061428, -0.249474, 0.186316, -0.04729, 0.215684, -0.39841, 0.141655, -0.209203, 0.45274, -0.498184, -0.156875, -0.07318, -0.096186, -0.113957, 0.085969, -0.354422, -0.266946, 0.16737, 0.291071, 0.098235, 0.12406, 0.11253, 0.113606, 0.107824, 0.112212, 0.113673, 0.127192, 0.156892]"
CC(C)N(C)c1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1,"[-0.388183, 0.214018, -0.393998, -0.175625, -0.206434, 0.477282, -0.513663, 0.11805, -0.091021, 0.559431, -0.594178, -0.437304, 0.119214, -0.086201, -0.244308, -0.024931, -0.176202, -0.02737, -0.177895, -0.027844, -0.133291, -0.104839, -0.19584, 0.173261, -0.249141, 0.116891, 0.112593, 0.12469, 0.057644, 0.114164, 0.116683, 0.123789, 0.113258, 0.10517, 0.125098, 0.297375, 0.05048, 0.07868, 0.077068, 0.06352, 0.063518, 0.073231, 0.072962, 0.060773, 0.077332, 0.071524, 0.064972, 0.06355, 0.115448, 0.109191, 0.137408]"
OCC(O)C(O)C(O)C(O)c1nnc2c3ccccc3cnn12,"[-0.554567, 0.039494, 0.138301, -0.560761, 0.12598, -0.561482, 0.133293, -0.52273, 0.11567, -0.520583, 0.155016, -0.260391, -0.295622, 0.189628, 0.014767, -0.104601, -0.062812, -0.083273, -0.116023, 0.02673, 0.047686, -0.22865, 0.074718, 0.366747, 0.083086, 0.046251, 0.062392, 0.377012, 0.068633, 0.384651, 0.04098, 0.354113, 0.061369, 0.367518, 0.12463, 0.117292, 0.115972, 0.121372, 0.118193]"
O=C(O)c1c(Cc2cocn2)csc1Br,"[-0.493252, 0.670399, -0.545172, -0.203346, 0.110288, -0.196068, 0.157277, -0.0618, -0.147286, 0.20878, -0.436033, -0.237208, 0.132505, -0.022356, -0.023168, 0.422694, 0.122286, 0.112298, 0.139173, 0.119493, 0.170497]"
COC(=O)c1c(OC)cc(OC)c2c1CNC2=O,"[-0.12487, -0.248294, 0.599631, -0.544639, -0.266119, 0.310137, -0.179307, -0.135036, -0.397709, 0.317116, -0.167283, -0.138548, -0.245587, 0.11075, -0.019498, -0.44016, 0.552354, -0.595402, 0.101189, 0.10243, 0.108694, 0.104803, 0.104461, 0.115845, 0.128775, 0.104453, 0.104517, 0.119304, 0.094918, 0.095442, 0.327629]"
COc1nc(-c2ccc(C)cc2)cc(C(F)(F)F)c1CN,"[-0.126167, -0.216331, 0.371207, -0.437854, 0.244509, 0.013982, -0.112481, -0.164949, 0.169066, -0.378951, -0.164725, -0.121997, -0.231176, -0.088899, 0.761603, -0.256716, -0.254873, -0.242432, -0.05861, 0.037895, -0.66625, 0.101383, 0.10034, 0.108228, 0.107116, 0.111386, 0.118399, 0.117792, 0.119937, 0.110157, 0.109078, 0.130223, 0.052991, 0.071225, 0.286487, 0.279406]"
CC1CC(OC(=O)c2ccccc2SCc2ccsc2)C(=O)O1,"[-0.407985, 0.269663, -0.27478, 0.088651, -0.298494, 0.585943, -0.484352, -0.082321, -0.098987, -0.081824, -0.078089, -0.107203, 0.052531, -0.133842, -0.164432, 0.098328, -0.165736, -0.189115, 0.088033, -0.241142, 0.565088, -0.501783, -0.305412, 0.122272, 0.126703, 0.124361, 0.051275, 0.119033, 0.122281, 0.095683, 0.112388, 0.110845, 0.111929, 0.111331, 0.107294, 0.125667, 0.125153, 0.149311, 0.151736]"
N[C@@H](C(=O)O)[C@@H]1[C@H](c2ccccc2)[C@H]1P(=O)(O)O,"[-0.701756, 0.064217, 0.639307, -0.559794, -0.541699, -0.058335, -0.054801, 0.082004, -0.147733, -0.097667, -0.115496, -0.098547, -0.143745, -0.376357, 1.392148, -0.836661, -0.695766, -0.697092, 0.302934, 0.294803, 0.080937, 0.436106, 0.106073, 0.111546, 0.109741, 0.106405, 0.108442, 0.109185, 0.110271, 0.157346, 0.456455, 0.457531]"
Cc1cc(C)c2c(NC(=O)c3ccc(F)cc3)noc2n1,"[-0.411775, 0.361231, -0.296616, 0.224476, -0.381687, -0.241705, 0.328142, -0.418556, 0.556653, -0.489428, -0.08041, -0.070048, -0.22334, 0.311431, -0.162043, -0.225822, -0.081816, -0.278908, -0.097568, 0.361574, -0.449569, 0.133843, 0.134066, 0.133529, 0.131034, 0.134708, 0.133002, 0.132136, 0.291886, 0.126357, 0.148457, 0.146881, 0.119885]"
CC1c2ccsc2CCN1Cn1cc(Br)cn1,"[-0.385931, 0.150165, -0.021243, -0.161749, -0.197487, 0.031117, -0.011162, -0.161308, -0.021141, -0.239597, 0.029796, 0.158827, -0.14659, -0.011454, -0.095652, -0.055857, -0.299378, 0.112808, 0.120839, 0.116792, 0.037265, 0.126864, 0.149877, 0.100129, 0.097648, 0.070818, 0.048783, 0.095364, 0.073244, 0.15085, 0.137363]"
O=C(OC)C(C(=O)OC)C1OC23C(C)(C=COC2)C3c2c1cccc2,"[-0.519703, 0.617223, -0.244494, -0.125793, -0.321363, 0.600885, -0.517472, -0.236955, -0.126657, 0.165416, -0.292659, 0.181108, 0.131494, -0.357932, -0.308219, 0.053314, -0.205557, -0.003533, -0.196013, 0.079811, -0.018126, -0.128468, -0.105911, -0.096034, -0.142951, 0.10592, 0.10587, 0.113764, 0.14392, 0.109826, 0.106596, 0.115727, 0.057287, 0.111481, 0.11419, 0.115983, 0.125497, 0.091608, 0.081562, 0.078316, 0.118278, 0.098964, 0.107394, 0.102731, 0.113674]"
O=C1N=C2CCCCC2=CC1CN1CCCN(c2ncccn2)CC1,"[-0.509854, 0.573982, -0.521771, 0.336731, -0.207086, -0.118268, -0.127658, -0.152091, -0.021938, -0.08366, -0.141766, -0.045022, -0.197223, -0.017716, -0.169072, -0.020161, -0.165705, 0.46447, -0.450369, 0.152815, -0.271553, 0.158627, -0.456647, -0.035061, -0.059079, 0.111251, 0.104591, 0.075423, 0.076661, 0.074422, 0.072417, 0.08258, 0.08473, 0.100074, 0.121006, 0.08157, 0.067865, 0.059757, 0.071549, 0.071318, 0.087198, 0.063052, 0.076562, 0.091828, 0.127439, 0.088041, 0.074593, 0.086219, 0.057883, 0.077046]"
CCSC[C@@H](N)C(=O)N[C@H](C#N)Cc1c[nH]c2ccccc12,"[-0.329463, -0.092824, -0.130879, -0.191405, 0.086058, -0.686729, 0.506783, -0.543047, -0.446249, 0.142871, 0.272142, -0.433607, -0.195202, -0.049317, -0.060817, -0.283899, 0.167689, -0.203669, -0.101431, -0.130363, -0.125579, -0.042833, 0.108099, 0.102832, 0.110676, 0.080943, 0.112473, 0.126445, 0.101277, 0.080611, 0.274648, 0.293322, 0.30594, 0.106345, 0.100417, 0.109255, 0.122441, 0.313196, 0.119314, 0.099179, 0.10264, 0.101716]"
CCOC(=O)C(C#N)C1(O)C(=O)c2ccccc2C1=O,"[-0.362119, 0.126755, -0.290571, 0.600736, -0.503449, -0.190145, 0.331464, -0.431834, 0.121786, -0.494122, 0.339679, -0.393829, -0.047017, -0.069253, -0.057077, -0.058764, -0.072434, -0.039983, 0.338798, -0.391294, 0.119313, 0.115772, 0.115793, 0.073519, 0.074643, 0.155363, 0.398252, 0.125775, 0.116122, 0.119817, 0.128306]"
COCCNC(=O)CNc1c(N2CCN(C)CC2)c(=O)c1=O,"[-0.132129, -0.246245, 0.033933, -0.021806, -0.41154, 0.54797, -0.573063, -0.112693, -0.361644, 0.025058, 0.012024, -9e-06, -0.055586, -0.056915, -0.181166, -0.233603, -0.047549, -0.053498, 0.274981, -0.389408, 0.226126, -0.457232, 0.069944, 0.089545, 0.103348, 0.075826, 0.069755, 0.046503, 0.080745, 0.294756, 0.079281, 0.119836, 0.283087, 0.085136, 0.078768, 0.069531, 0.089287, 0.070255, 0.101144, 0.100245, 0.061784, 0.079884, 0.075193, 0.09014]"
O=C(O)CCc1ccn(S(=O)(=O)C2CCCCC2)c1,"[-0.544421, 0.696851, -0.564628, -0.303124, -0.124627, 0.054357, -0.251052, -0.053875, -0.167299, 1.116796, -0.550742, -0.535901, -0.128411, -0.14682, -0.12267, -0.126099, -0.114729, -0.140506, -0.134328, 0.416312, 0.116598, 0.126971, 0.099641, 0.08058, 0.144594, 0.125989, 0.1131, 0.097941, 0.077722, 0.076948, 0.072711, 0.065055, 0.06885, 0.0696, 0.079837, 0.090148, 0.089569, 0.129061]"
CN(CC1CCCCN1)c1cccc(Br)n1,"[-0.217694, -0.14112, -0.084442, 0.144924, -0.195534, -0.112927, -0.154644, 0.012461, -0.47537, 0.342099, -0.245694, 0.000939, -0.244002, 0.275084, -0.171148, -0.438406, 0.106628, 0.109144, 0.095592, 0.094418, 0.076465, 0.051814, 0.071564, 0.078809, 0.069595, 0.06537, 0.072557, 0.067825, 0.047738, 0.064219, 0.245358, 0.127127, 0.121592, 0.139658]"
Cc1ccc(C(=O)C(C#N)c2ccccc2F)s1,"[-0.36735, 0.131014, -0.198247, -0.073272, -0.137106, 0.422035, -0.43742, -0.131195, 0.316656, -0.444372, -0.057914, -0.118344, -0.109054, -0.059475, -0.217296, 0.252271, -0.136791, 0.045045, 0.133622, 0.132765, 0.138679, 0.137136, 0.135436, 0.151267, 0.117557, 0.11246, 0.114703, 0.147191]"
COC(=O)c1cccnc1I,"[-0.121736, -0.252923, 0.580727, -0.505586, -0.107987, -0.036629, -0.135353, 0.113349, -0.321369, 0.178751, -0.073593, 0.105909, 0.107863, 0.113716, 0.128795, 0.129499, 0.096567]"
O=C1N(C)C(=O)C(C2NC=Cc3c4c([nH]c32)cccc4)C(=O)N1C,"[-0.522016, 0.59375, -0.214196, -0.204589, 0.535227, -0.477169, -0.314168, 0.130402, -0.360718, 0.029381, -0.285291, -0.046136, -0.038603, 0.171307, -0.343248, 0.085365, -0.203173, -0.112821, -0.137359, -0.132686, 0.537524, -0.470115, -0.213481, -0.20808, 0.12816, 0.117379, 0.123166, 0.160088, 0.066893, 0.27789, 0.095582, 0.117918, 0.319078, 0.120655, 0.099143, 0.097531, 0.108731, 0.117415, 0.12408, 0.12718]"
CC1(C)Cc2ccccc2-c2nc(NCCCO)[nH]c(=O)c21,"[-0.389798, 0.239113, -0.387724, -0.230974, 0.094016, -0.16073, -0.084801, -0.117182, -0.108871, -0.021204, 0.234637, -0.526287, 0.537342, -0.43341, 0.042705, -0.210915, 0.127978, -0.566408, -0.464809, 0.541039, -0.561547, -0.246252, 0.114457, 0.107718, 0.101823, 0.111803, 0.10436, 0.114612, 0.094056, 0.096547, 0.109328, 0.102848, 0.105751, 0.104605, 0.308104, 0.057266, 0.073982, 0.087624, 0.083183, 0.039732, 0.06561, 0.37708, 0.333594]"
O=c1c(Br)cn(Cc2ccccc2)c(=O)n1CC(F)F,"[-0.511108, 0.488129, -0.137545, -0.070633, 0.044476, -0.101011, -0.069019, 0.068188, -0.133948, -0.091029, -0.09886, -0.089243, -0.15405, 0.568304, -0.547747, -0.201438, -0.147703, 0.43313, -0.223852, -0.223558, 0.134976, 0.0988, 0.116945, 0.110135, 0.108637, 0.106714, 0.106148, 0.107, 0.135461, 0.128141, 0.045559]"
O=C(NO)[C@@H]1C[C@H]2[C@H](C[C@@](C#N)(c3cc(OC)c(OC)cc3)C2)C1,"[-0.538458, 0.525742, -0.281322, -0.390718, -0.083366, -0.170084, 0.017542, 0.018854, -0.203826, 0.094779, 0.284008, -0.477217, 0.038015, -0.250293, 0.163109, -0.193104, -0.126601, 0.13882, -0.188108, -0.13256, -0.213262, -0.149852, -0.204676, -0.171016, 0.285781, 0.365116, 0.081627, 0.080801, 0.084321, 0.055984, 0.052515, 0.099137, 0.097186, 0.128209, 0.093125, 0.094308, 0.090505, 0.109391, 0.096231, 0.097308, 0.11911, 0.107598, 0.094609, 0.095398, 0.082713, 0.08262]"
Cc1occc1C(=O)NCC(=O)NC(CC(C)C)C(C)(C)C,"[-0.418673, 0.304438, -0.161891, 0.023096, -0.221736, -0.215105, 0.543168, -0.553854, -0.388196, -0.104036, 0.538676, -0.581131, -0.43141, 0.113876, -0.216706, 0.128231, -0.364043, -0.359839, 0.210383, -0.3838, -0.375115, -0.38336, 0.145164, 0.133677, 0.145652, 0.119906, 0.147215, 0.297495, 0.105098, 0.110774, 0.275196, 0.060733, 0.074568, 0.081808, 0.042596, 0.101328, 0.099896, 0.100202, 0.089838, 0.101231, 0.101782, 0.109387, 0.103606, 0.109987, 0.104133, 0.106028, 0.111141, 0.102981, 0.105732, 0.10987]"
Cn1nc(C2CCN(C(=O)C3CC=CCC3)CC2)n(C2CC2)c1=O,"[-0.21887, -0.024532, -0.381735, 0.258325, -0.032252, -0.171847, -0.024617, -0.195503, 0.481589, -0.548866, -0.092539, -0.132049, -0.120519, -0.132807, -0.111611, -0.141436, -0.027964, -0.178817, -0.203887, 0.107433, -0.257787, -0.239745, 0.524031, -0.570641, 0.121963, 0.109365, 0.122379, 0.073796, 0.090671, 0.093308, 0.091258, 0.068143, 0.076195, 0.088582, 0.085075, 0.091901, 0.08847, 0.08131, 0.076385, 0.073099, 0.088, 0.079935, 0.072382, 0.090989, 0.091661, 0.078565, 0.119197, 0.125155, 0.124276, 0.134585]"
O=C(O)c1cc(Br)cc(S(=O)(=O)CC(F)F)c1F,"[-0.544009, 0.668648, -0.535308, -0.156239, -0.070631, 0.097664, -0.093663, -0.068229, -0.220487, 1.12246, -0.564973, -0.567948, -0.448308, 0.487269, -0.216005, -0.22359, 0.311448, -0.112915, 0.426938, 0.141615, 0.143921, 0.190437, 0.182502, 0.049401]"
Cc1nc(CN2CCCC(CO)(CC3CC3)C2)c(C)s1,"[-0.394026, 0.26714, -0.41476, 0.124028, -0.077745, -0.183983, -0.030079, -0.141145, -0.170731, 0.098519, 0.071314, -0.536364, -0.194642, 0.008397, -0.23889, -0.250265, -0.077854, 0.013361, -0.350056, -0.063757, 0.137271, 0.13794, 0.143115, 0.088305, 0.053738, 0.066794, 0.041846, 0.073591, 0.070119, 0.072716, 0.072384, 0.042703, 0.041386, 0.365839, 0.070859, 0.076366, 0.066712, 0.103698, 0.107235, 0.103814, 0.111969, 0.050308, 0.064409, 0.125663, 0.128528, 0.12423]"
CCn1ccnc(Oc2cccc(F)c2CN)c1=O,"[-0.354601, 0.017267, -0.036323, -0.061181, -0.024352, -0.360353, 0.28571, -0.224689, 0.231456, -0.217612, -0.049314, -0.243409, 0.263409, -0.155145, -0.153474, 0.063079, -0.685123, 0.361765, -0.516472, 0.119614, 0.123098, 0.11036, 0.083595, 0.095033, 0.122458, 0.110651, 0.136353, 0.114672, 0.139772, 0.076145, 0.074216, 0.26497, 0.288425]"
O=C1NC(NCc2ccccc2)=N[C@]12O[C@H](CO)[C@@H](O)[C@H]2O,"[-0.494509, 0.51681, -0.496165, 0.533785, -0.424538, -0.021653, 0.06609, -0.15098, -0.090206, -0.10675, -0.084893, -0.138298, -0.60861, 0.237229, -0.318748, 0.092078, 0.067293, -0.561302, 0.143051, -0.558328, 0.12643, -0.513138, 0.349017, 0.297981, 0.085375, 0.089213, 0.107104, 0.102523, 0.104833, 0.105652, 0.100588, 0.051762, 0.071136, 0.060362, 0.382615, 0.04616, 0.383764, 0.073031, 0.374235]"
Cc1nn(C)cc1C(=O)CC1OC(=O)c2ccccc21,"[-0.38736, 0.247149, -0.397346, 0.230034, -0.257826, -0.071646, -0.238106, 0.489004, -0.494437, -0.306677, 0.178707, -0.31083, 0.569646, -0.527208, -0.115592, -0.063969, -0.103938, -0.065496, -0.133435, 0.029862, 0.132947, 0.136355, 0.128904, 0.135172, 0.12812, 0.128081, 0.142674, 0.123714, 0.127475, 0.082258, 0.118827, 0.113521, 0.110943, 0.120476]"
Oc1c(C=NNc2nc3c([nH]2)cccc3)cccc1CC=C,"[-0.471586, 0.225897, -0.084801, 0.02396, -0.158504, -0.26821, 0.460832, -0.557466, 0.157216, 0.144911, -0.382838, -0.197372, -0.117132, -0.120044, -0.170439, -0.113866, -0.132382, -0.121874, 0.003564, -0.151566, -0.012212, -0.361911, 0.380855, 0.081564, 0.293391, 0.337293, 0.121901, 0.102207, 0.101206, 0.120197, 0.104416, 0.109503, 0.102131, 0.099109, 0.097196, 0.087718, 0.136531, 0.130606]"
Cc1ccc2ncc(C(=O)Nc3ncc(C(C)C)s3)n2c1,"[-0.36875, 0.108663, -0.117856, -0.179354, 0.281104, -0.443852, 0.01379, -0.112895, 0.507812, -0.508105, -0.406568, 0.318545, -0.434853, -0.028359, -0.041428, 0.112445, -0.359905, -0.360867, -0.00645, 0.057248, -0.070436, 0.124526, 0.124177, 0.12453, 0.121531, 0.143785, 0.125858, 0.325794, 0.11699, 0.059807, 0.104796, 0.108671, 0.108292, 0.105164, 0.107066, 0.108142, 0.130942]"
O=C1NC(NCCC)=NC12c1c(cccc1)OC(C)(C)C2,"[-0.49985, 0.521108, -0.496541, 0.513307, -0.425011, 0.032145, -0.100944, -0.324137, -0.584332, 0.155072, -0.085466, 0.242106, -0.215959, -0.078816, -0.141944, -0.101616, -0.288273, 0.390319, -0.430947, -0.423188, -0.275478, 0.340321, 0.29225, 0.076935, 0.05724, 0.072082, 0.070215, 0.101737, 0.101218, 0.103617, 0.125314, 0.104338, 0.103609, 0.10541, 0.122562, 0.125666, 0.118615, 0.123327, 0.124792, 0.120553, 0.113668, 0.114975]"
COC(=O)NC(OC)(c1ccccc1)C(Cl)(Cl)Cl,"[-0.115262, -0.292172, 0.730763, -0.572891, -0.542212, 0.322106, -0.267712, -0.133441, -0.019917, -0.112677, -0.088384, -0.08897, -0.09649, -0.111512, 0.225556, -0.094772, -0.117471, -0.074076, 0.107955, 0.101308, 0.10334, 0.323865, 0.106024, 0.087555, 0.08192, 0.09767, 0.110301, 0.105959, 0.1093, 0.114338]"
CSc1ccc(-n2ncnc2-c2nn(C)c(C)c2Cl)cc1,"[-0.350246, -0.066446, 0.058588, -0.134387, -0.142722, 0.12735, 0.071565, -0.328596, 0.150957, -0.443469, 0.242715, 0.025309, -0.330104, 0.181941, -0.243017, 0.112886, -0.374468, -0.069946, -0.053126, -0.14983, -0.12162, 0.135598, 0.156338, 0.136822, 0.118787, 0.133221, 0.122484, 0.11902, 0.121796, 0.142044, 0.136237, 0.13318, 0.132091, 0.128144, 0.120906]"
CCC12CN3CC(CC)(CN(C1)C3(C)C(=O)O)C2O,"[-0.320749, -0.121606, 0.020147, -0.067723, -0.272589, -0.086191, 0.048197, -0.117297, -0.325528, -0.091478, -0.273854, -0.073616, 0.203371, -0.405352, 0.620162, -0.516509, -0.518083, 0.152171, -0.547287, 0.102824, 0.103174, 0.103171, 0.069661, 0.065611, 0.079531, 0.070774, 0.080387, 0.078476, 0.072645, 0.073217, 0.101359, 0.097489, 0.100476, 0.071214, 0.084312, 0.079616, 0.072955, 0.120008, 0.130716, 0.130497, 0.415222, 0.02385, 0.366627]"
O=c1n([C@@H]2[C@@H](O)[C@H](CO)[C@@H](O)C2)cc(C)c(=O)[nH]1,"[-0.575638, 0.633247, -0.171629, 0.092607, 0.186207, -0.566847, -0.154397, 0.097306, -0.543615, 0.251507, -0.591871, -0.269313, 0.01543, -0.092236, -0.337256, 0.54021, -0.553246, -0.488955, 0.0741, 0.048945, 0.379325, 0.087613, 0.036761, 0.056114, 0.376374, 0.047641, 0.382978, 0.10906, 0.108054, 0.120003, 0.119202, 0.119193, 0.116266, 0.346859]"
Fc1cc(CON2C(NCCCCC)=NCC2)ccc1,"[-0.167409, 0.313909, -0.269816, 0.105767, -0.005691, -0.1951, -0.109841, 0.426609, -0.411727, 0.024688, -0.156158, -0.12457, -0.074486, -0.326098, -0.529845, 0.01339, -0.08652, -0.180314, -0.052394, -0.239253, 0.137649, 0.081579, 0.076093, 0.294869, 0.058478, 0.050999, 0.074686, 0.073382, 0.066819, 0.055385, 0.061537, 0.062161, 0.096596, 0.093621, 0.097073, 0.072152, 0.068093, 0.073873, 0.09739, 0.11085, 0.104169, 0.137407]"
Nc1ncnc2c1ncn2[C@@H]1C[C@@H](N)[C@@H](O)[C@H]1O,"[-0.627088, 0.438445, -0.517672, 0.27376, -0.479417, 0.266667, -0.055445, -0.409809, 0.125523, -0.104134, 0.085456, -0.242796, 0.158677, -0.716834, 0.114771, -0.541557, 0.135982, -0.549725, 0.34621, 0.344837, 0.076456, 0.116677, 0.089723, 0.10642, 0.097775, 0.046027, 0.288629, 0.285272, 0.0509, 0.368096, 0.048248, 0.379926]"
O=C1CCC2(CCCC3(CCC(=O)CC3)C2=O)CC1,"[-0.508227, 0.532205, -0.257874, -0.154375, 0.03183, -0.181869, -0.115335, -0.175922, 0.030104, -0.15426, -0.253726, 0.519735, -0.503537, -0.254506, -0.142292, 0.392224, -0.451853, -0.145364, -0.255, 0.110423, 0.112042, 0.08477, 0.085616, 0.078922, 0.076947, 0.073614, 0.074202, 0.075287, 0.077541, 0.085744, 0.085385, 0.111452, 0.109967, 0.114782, 0.112135, 0.091375, 0.085087, 0.091782, 0.085739, 0.113933, 0.111297]"
O=C1OC(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc21,"[-0.509428, 0.57504, -0.329774, 0.309283, -0.599549, 1.16593, -0.561467, -0.568251, -0.124855, -0.055608, -0.149497, 0.176257, -0.119584, -0.148464, -0.059024, -0.00167, -0.10991, -0.064135, -0.097477, -0.062064, -0.105137, 0.082541, 0.349921, 0.131708, 0.143566, 0.14249, 0.131839, 0.106848, 0.114938, 0.115816, 0.119716]"
C=CCc1nnc(NC(=O)c2ccc(F)cc2)s1,"[-0.337434, -0.01876, -0.182901, 0.160181, -0.236323, -0.310843, 0.299628, -0.40271, 0.544009, -0.496246, -0.078137, -0.060388, -0.224531, 0.316645, -0.159603, -0.222944, -0.077801, 0.006646, 0.138207, 0.13396, 0.096568, 0.114688, 0.12394, 0.329705, 0.124897, 0.14988, 0.148433, 0.121234]"
S=C1n2c3c(ccc(OC)c3)cc2C(=O)N1CC=C,"[-0.382778, 0.316045, -0.112495, 0.187906, -0.018256, -0.078233, -0.252381, 0.289206, -0.196701, -0.134347, -0.301885, -0.146992, -0.015918, 0.469661, -0.477508, -0.178296, -0.007778, -0.054974, -0.330256, 0.119993, 0.122528, 0.112587, 0.09919, 0.100728, 0.140487, 0.155083, 0.092031, 0.104631, 0.10232, 0.138567, 0.137834]"
ClC1=C(Cl)C(OC(C)C)(C2=CC(=O)C(OC)=CC2=O)OC1=O,"[-0.003888, -0.091452, -0.007946, 0.028965, 0.376881, -0.334526, 0.30808, -0.399471, -0.407804, -0.07602, -0.156868, 0.401981, -0.392389, 0.194825, -0.149252, -0.140803, -0.367149, 0.45376, -0.418697, -0.331018, 0.572637, -0.468407, 0.029026, 0.121151, 0.108359, 0.125527, 0.121796, 0.120095, 0.123397, 0.15536, 0.123118, 0.111764, 0.112177, 0.156788]"
O=C(O)[C@H](CC(=NO)c1ccccn1)Cc1ccccc1,"[-0.58404, 0.680684, -0.550838, -0.100379, -0.210404, 0.156061, -0.206319, -0.394254, 0.197374, -0.173085, -0.025164, -0.141535, 0.099196, -0.378787, -0.191613, 0.107424, -0.159699, -0.09765, -0.108066, -0.089987, -0.148178, 0.431612, 0.081569, 0.104512, 0.106095, 0.39589, 0.133223, 0.118585, 0.121695, 0.091518, 0.102896, 0.097616, 0.109898, 0.105689, 0.104213, 0.104, 0.110248]"
O=C1NN=C(c2ccc(-n3c4c(nc3)CCCC4)cc2)C1(C)C,"[-0.522131, 0.508406, -0.279424, -0.234426, 0.104341, 0.033692, -0.09369, -0.175402, 0.186441, -0.078997, 0.043911, 0.115058, -0.453674, 0.084648, -0.168633, -0.121072, -0.114336, -0.174759, -0.167585, -0.105995, 0.068882, -0.367816, -0.368011, 0.321565, 0.109617, 0.12923, 0.11408, 0.08301, 0.090715, 0.072558, 0.070912, 0.074102, 0.07447, 0.082052, 0.088992, 0.123884, 0.102742, 0.124537, 0.120489, 0.125713, 0.125058, 0.121094, 0.125752]"
c1ccc(CN2CCC3(CC2)CNCc2cnoc23)cc1,"[-0.114468, -0.098379, -0.139578, 0.087002, -0.075232, -0.212862, -0.021212, -0.201122, 0.078476, -0.196956, -0.020657, -0.039932, -0.426774, 0.01145, -0.090741, -0.023442, -0.246548, -0.06256, 0.13735, -0.159278, -0.096397, 0.101091, 0.102119, 0.100693, 0.055484, 0.082451, 0.055336, 0.072465, 0.08497, 0.084934, 0.094902, 0.090224, 0.058223, 0.052396, 0.049999, 0.08447, 0.259128, 0.054118, 0.078911, 0.143755, 0.105196, 0.100995]"
CC1(C)COC2C(N(Cc3ccccc3)Cc3ccccc3)C(=O)N12,"[-0.411488, 0.310334, -0.417096, -0.013393, -0.325429, 0.226648, -0.110566, -0.158469, -0.082465, 0.080462, -0.140292, -0.101432, -0.117082, -0.09773, -0.160021, -0.073809, 0.076403, -0.142929, -0.101641, -0.115453, -0.089725, -0.15311, 0.490165, -0.507961, -0.312946, 0.13242, 0.124647, 0.119883, 0.120555, 0.123107, 0.123099, 0.07406, 0.083084, 0.051275, 0.120796, 0.069336, 0.092472, 0.108672, 0.108573, 0.106883, 0.104384, 0.110872, 0.089077, 0.065561, 0.096709, 0.107201, 0.105787, 0.103704, 0.106867]"
O=C(O)C1CNCC1S(=O)(=O)c1ccccc1,"[-0.551222, 0.668156, -0.55632, -0.130418, -0.000773, -0.411684, -0.019871, -0.17498, 1.038616, -0.572775, -0.587124, -0.105433, -0.082828, -0.08861, -0.065601, -0.086957, -0.077082, 0.432299, 0.112367, 0.077353, 0.073676, 0.24221, 0.083556, 0.078718, 0.116035, 0.122098, 0.115774, 0.111829, 0.115887, 0.123104]"
NCc1c(F)cccc1N1CCN(c2ccc(F)cc2)CC1,"[-0.661761, 0.061942, -0.143537, 0.259238, -0.161402, -0.265936, -0.044878, -0.211239, 0.16253, -0.185122, -0.054276, -0.048153, -0.189788, 0.163362, -0.160792, -0.209143, 0.273181, -0.177828, -0.220381, -0.166782, -0.048552, -0.048112, 0.279246, 0.281731, 0.068414, 0.043774, 0.133015, 0.107029, 0.101107, 0.06458, 0.05813, 0.067844, 0.084776, 0.109428, 0.132775, 0.1364, 0.11851, 0.061972, 0.076043, 0.083957, 0.0687]"
Cc1ccc(C(=O)N(C)c2ccco2)c(C2CCNCC2)n1,"[-0.409711, 0.323798, -0.208249, -0.049304, -0.150162, 0.482166, -0.511709, -0.146961, -0.213975, 0.304499, -0.302818, -0.185633, 4.1e-05, -0.181558, 0.215038, -0.018734, -0.176125, 0.024324, -0.463534, 0.023375, -0.180992, -0.377593, 0.129249, 0.128576, 0.131553, 0.124171, 0.122072, 0.114963, 0.119595, 0.113728, 0.15913, 0.14333, 0.115449, 0.05981, 0.070011, 0.070575, 0.057495, 0.057453, 0.219869, 0.04739, 0.062184, 0.08137, 0.075841]"
Fc1cccc(C2(CN3CCC(N4CCCC4)CC3)CCOC2)c1,"[-0.169996, 0.311489, -0.249971, -0.052529, -0.175226, 0.093559, 0.069975, -0.086677, -0.182386, -0.016492, -0.200188, 0.120069, -0.251158, -0.016943, -0.132863, -0.128184, -0.019843, -0.19802, -0.017206, -0.21985, 0.068773, -0.304835, 0.027204, -0.291679, 0.138259, 0.104094, 0.104871, 0.06963, 0.052464, 0.046085, 0.053375, 0.082663, 0.086634, 0.020337, 0.040107, 0.053424, 0.071433, 0.06889, 0.068985, 0.068834, 0.050996, 0.042031, 0.071936, 0.082634, 0.04001, 0.066772, 0.09614, 0.091867, 0.061379, 0.040036, 0.054988, 0.05748, 0.136624]"
Cc1c(N2CCN(CCCN)CC2)c2ccccc2n1C,"[-0.374615, 0.120146, -0.042692, -0.189489, -0.043474, -0.056166, -0.220102, -0.031507, -0.192424, 0.076597, -0.704991, -0.03812, -0.044619, -0.064606, -0.126887, -0.136663, -0.114817, -0.195106, 0.101367, -0.038323, -0.207892, 0.122256, 0.129168, 0.120945, 0.050156, 0.073172, 0.053675, 0.080595, 0.064417, 0.038537, 0.075108, 0.073983, 0.052946, 0.05525, 0.281281, 0.279024, 0.055442, 0.060306, 0.054122, 0.073295, 0.093254, 0.098161, 0.098516, 0.108361, 0.122055, 0.10875, 0.101607]"
O=C(OC)[C@@H]1[C@@](OC)(C)OO[C@](CCCC)(C)C1,"[-0.517447, 0.612347, -0.249594, -0.129875, -0.219116, 0.44702, -0.301885, -0.120193, -0.477551, -0.203465, -0.178314, 0.31689, -0.208304, -0.119597, -0.076833, -0.328514, -0.427387, -0.23548, 0.103257, 0.110504, 0.103047, 0.11951, 0.085954, 0.085989, 0.101955, 0.134559, 0.142329, 0.133087, 0.093718, 0.085924, 0.067545, 0.068495, 0.060858, 0.061918, 0.094442, 0.097241, 0.098516, 0.121287, 0.12056, 0.128503, 0.100227, 0.097873]"
Cc1c(C(C)C)c(SCCN(C)C)nc2ccccc12,"[-0.371749, 0.120831, -0.070165, 0.110505, -0.36308, -0.366528, 0.175932, -0.124363, -0.156876, -0.031091, -0.137677, -0.226721, -0.229079, -0.394551, 0.205102, -0.167798, -0.089385, -0.108709, -0.133661, -0.039754, 0.119151, 0.1275, 0.124871, 0.054618, 0.109495, 0.108842, 0.105632, 0.104668, 0.10817, 0.11167, 0.096932, 0.099425, 0.06956, 0.069343, 0.101592, 0.07825, 0.097237, 0.098579, 0.100833, 0.077883, 0.118669, 0.106171, 0.105374, 0.104352]"
CN(C)CC(Br)c1cccc(Br)c1,"[-0.229495, -0.127624, -0.226697, -0.072469, 0.040907, -0.21313, 0.079045, -0.145667, -0.061971, -0.142041, 0.123912, -0.134545, -0.181854, 0.078437, 0.107623, 0.097922, 0.100628, 0.07643, 0.101174, 0.06967, 0.087295, 0.092958, 0.117201, 0.111334, 0.124866, 0.126093]"
O=C(N[C@H]1[C@@]2(C)C(C)(C)[C@@H](C1)CC2)[C@@H](O)[C@H](CC)C,"[-0.563612, 0.494332, -0.430542, 0.130518, 0.080169, -0.373875, 0.150569, -0.379183, -0.373867, -0.026897, -0.223265, -0.160725, -0.182979, 0.094329, -0.549414, 0.013325, -0.103, -0.325326, -0.366346, 0.275919, 0.062607, 0.099782, 0.112469, 0.116865, 0.107029, 0.102561, 0.116277, 0.107601, 0.105578, 0.107435, 0.06317, 0.086353, 0.083202, 0.071473, 0.074078, 0.077739, 0.079673, 0.06939, 0.374103, 0.059983, 0.06889, 0.065733, 0.09851, 0.098712, 0.094238, 0.105414, 0.100657, 0.110345]"
CS(=O)(=O)[n+]1c(N)nnc(Nc2ccc(C(=O)O)cc2)c1N,"[-0.559583, 1.26272, -0.495589, -0.492681, -0.36808, 0.555326, -0.606927, -0.303695, -0.104167, 0.135998, -0.416038, 0.253843, -0.203045, -0.055286, -0.100631, 0.640139, -0.568771, -0.55054, -0.051512, -0.21907, 0.40016, -0.556865, 0.238718, 0.22224, 0.224144, 0.382143, 0.371854, 0.313786, 0.1333, 0.123975, 0.433796, 0.121296, 0.104852, 0.364436, 0.369754]"
CC1=C(c2ccccc2)C2C=CC=CC2n2nccc21,"[-0.347553, 0.031392, -0.039845, 0.08176, -0.136162, -0.092609, -0.108972, -0.091482, -0.141234, -0.041159, -0.116472, -0.112637, -0.10035, -0.142127, 0.086956, 0.094253, -0.314697, -0.020289, -0.28383, 0.07596, 0.113185, 0.121184, 0.118322, 0.108114, 0.103688, 0.103583, 0.104073, 0.108373, 0.08493, 0.093457, 0.108466, 0.112595, 0.109015, 0.06546, 0.118606, 0.146046]"
COC1=C(c2ccc(O)cc2)C(Cc2ccc(O)cc2)OC1=O,"[-0.122375, -0.149138, 0.035709, -0.124982, 0.049705, -0.111103, -0.216487, 0.330753, -0.504724, -0.250385, -0.103374, 0.183467, -0.22601, 0.069493, -0.121707, -0.262405, 0.322996, -0.515776, -0.222229, -0.121001, -0.309646, 0.527189, -0.509996, 0.10908, 0.098506, 0.097923, 0.110022, 0.133654, 0.402788, 0.127687, 0.113759, 0.072703, 0.109517, 0.094211, 0.104488, 0.124973, 0.405768, 0.132654, 0.114291]"
N#Cc1c(OCC(F)(F)F)ccc(C(N)=O)c1OCC(F)(F)F,"[-0.424744, 0.312869, -0.152849, 0.274676, -0.193852, -0.150359, 0.768943, -0.242838, -0.250294, -0.240794, -0.236294, -0.031969, -0.174275, 0.626055, -0.684329, -0.569368, 0.245024, -0.236191, -0.151907, 0.773819, -0.246715, -0.247621, -0.25264, 0.133352, 0.131923, 0.137202, 0.124125, 0.351948, 0.35548, 0.128594, 0.123027]"
Cn1c(-c2ccccc2)cnc1CC(CN)C(=O)O,"[-0.216485, -0.018241, 0.03168, 0.051771, -0.137618, -0.09523, -0.103217, -0.092203, -0.136343, -0.103834, -0.45034, 0.270979, -0.230457, -0.148268, 0.057775, -0.693227, 0.667801, -0.557663, -0.545484, 0.120879, 0.110541, 0.119271, 0.107688, 0.106012, 0.1043, 0.106262, 0.10792, 0.121751, 0.121027, 0.103055, 0.093762, 0.077888, 0.066707, 0.278134, 0.285306, 0.4181]"
NC1=Nc2nc3ccccc3n2C2(N1)C(=O)Nc1c(Cl)cccc12,"[-0.68496, 0.630528, -0.603, 0.485016, -0.509985, 0.155562, -0.160288, -0.124129, -0.103942, -0.190788, 0.108605, -0.225321, 0.253477, -0.483591, 0.471075, -0.466847, -0.394174, 0.137591, 0.056524, -0.101039, -0.132457, -0.098062, -0.084469, -0.100991, 0.354989, 0.34713, 0.121738, 0.103309, 0.103414, 0.106226, 0.327886, 0.329811, 0.130342, 0.116886, 0.123935]"
Brc1scc2c1C(NC(=O)C(F)(F)F)CC2=O,"[-0.011244, -0.041687, 0.136602, -0.150593, -0.084131, -0.047132, 0.178829, -0.405283, 0.368636, -0.474466, 0.668746, -0.218567, -0.236029, -0.232018, -0.315844, 0.480811, -0.475278, 0.170692, 0.092724, 0.314587, 0.139879, 0.140766]"
CCC(CCN)c1cc(C(C)C)c(OC)cc1C,"[-0.325393, -0.102004, -0.007544, -0.181589, 0.072628, -0.695357, 0.003013, -0.187243, -0.037353, 0.114067, -0.364798, -0.364727, 0.2084, -0.18841, -0.132662, -0.31371, 0.120217, -0.369314, 0.097915, 0.096066, 0.096787, 0.066341, 0.06473, 0.057036, 0.072947, 0.075852, 0.029299, 0.053785, 0.27628, 0.274939, 0.096095, 0.047198, 0.098453, 0.098081, 0.10366, 0.103766, 0.097607, 0.098233, 0.094063, 0.094489, 0.104821, 0.11165, 0.117532, 0.11245, 0.111702]"
Fc1ccc(N2C(=O)C(NCCc3ccc(OC)cc3)=CC2=O)cc1,"[-0.169619, 0.291311, -0.220608, -0.144148, 0.184368, -0.267732, 0.466015, -0.471368, 0.162467, -0.293164, 0.027726, -0.20071, 0.071735, -0.132344, -0.241299, 0.254649, -0.218845, -0.12807, -0.211174, -0.133109, -0.455257, 0.552132, -0.481709, -0.14653, -0.217348, 0.140475, 0.12582, 0.307981, 0.083359, 0.078615, 0.093926, 0.08933, 0.110518, 0.118931, 0.094747, 0.10899, 0.09473, 0.128196, 0.108864, 0.165533, 0.13268, 0.139934]"
ClCC(=O)Nc1scc(Cc2n[nH]c(=S)n2NC(=O)C)n1,"[-0.123786, -0.193548, 0.593985, -0.516721, -0.417094, 0.310139, 0.047698, -0.29121, 0.2489, -0.254858, 0.274712, -0.3122, -0.160916, 0.286647, -0.551239, 0.01569, -0.34649, 0.624612, -0.515514, -0.483716, -0.448564, 0.138721, 0.150309, 0.340873, 0.176165, 0.147278, 0.144742, 0.335475, 0.299564, 0.165433, 0.157013, 0.157899]"
CCC(C)C(C)Nc1cccnc1-n1ccnc1C,"[-0.32614, -0.102266, 0.011852, -0.355309, 0.167245, -0.381526, -0.4035, 0.132755, -0.146324, -0.12951, 0.057353, -0.365037, 0.205437, -0.111802, -0.112234, -0.046342, -0.469244, 0.353979, -0.417534, 0.09848, 0.099518, 0.09912, 0.069824, 0.063507, 0.046718, 0.10378, 0.090139, 0.111275, 0.044048, 0.117463, 0.115523, 0.117486, 0.258615, 0.125661, 0.122002, 0.085242, 0.133837, 0.117202, 0.149391, 0.129806, 0.139512]"
CC1C=CC2CCCCC2C1CCC1CC(O)CC(=O)O1,"[-0.357858, 0.058502, -0.153051, -0.140682, 0.016171, -0.148734, -0.12168, -0.116224, -0.147989, -0.024194, -0.027916, -0.152612, -0.198749, 0.212499, -0.271722, 0.282125, -0.581094, -0.37115, 0.64594, -0.576063, -0.313689, 0.103851, 0.104958, 0.107514, 0.049535, 0.088414, 0.084752, 0.051641, 0.065511, 0.061979, 0.065219, 0.063738, 0.06297, 0.062354, 0.064658, 0.064208, 0.046407, 0.054036, 0.069965, 0.068276, 0.092937, 0.086181, 0.046859, 0.111478, 0.114016, 0.029796, 0.384584, 0.14455, 0.137787]"
Cc1nc(Cl)ccc1COC(=O)c1scnc1C1CC1,"[-0.404759, 0.289308, -0.414014, 0.297857, -0.145326, -0.210489, -0.054179, -0.04014, 0.051448, -0.285248, 0.59842, -0.514743, -0.250105, 0.104633, 0.029291, -0.340041, 0.245211, -0.067562, -0.220211, -0.210725, 0.138242, 0.132235, 0.131943, 0.145021, 0.112094, 0.087436, 0.082244, 0.146647, 0.105524, 0.11628, 0.112339, 0.116671, 0.114697]"
O=C(NC)C1(C)Oc2nccc(-c3cc4c(cc3)OCO4)c2C1,"[-0.579339, 0.476399, -0.354493, -0.168555, 0.24963, -0.419104, -0.28139, 0.373865, -0.432657, 0.101566, -0.234943, 0.08106, 0.062237, -0.246394, 0.160021, 0.1555, -0.195828, -0.153245, -0.255048, 0.221451, -0.252777, -0.084091, -0.229781, 0.309522, 0.093232, 0.100112, 0.100811, 0.139454, 0.139455, 0.131165, 0.087223, 0.121008, 0.145738, 0.137756, 0.115368, 0.076546, 0.076476, 0.119347, 0.112702]"
CC(C)(C)c1nnnn1CN1CCOC(c2ccc(F)cc2)C1,"[-0.381754, 0.211643, -0.379056, -0.391308, 0.207485, -0.320508, -0.089894, -0.154966, 0.04731, 0.039051, -0.203546, -0.071695, 0.038882, -0.298201, 0.135736, 0.003423, -0.108453, -0.232004, 0.297801, -0.168707, -0.230999, -0.103687, -0.105903, 0.122343, 0.110284, 0.125634, 0.11738, 0.115725, 0.119264, 0.120824, 0.12799, 0.105751, 0.065212, 0.098229, 0.076072, 0.0793, 0.078364, 0.049303, 0.059774, 0.114333, 0.141673, 0.141572, 0.113636, 0.092437, 0.084252]"
OC(=NCN/C(O)=N\c1ccccc1)Nc1ccccc1,"[-0.517695, 0.627169, -0.604037, 0.20328, -0.513826, 0.62256, -0.528372, -0.553795, 0.254663, -0.19205, -0.081114, -0.139891, -0.083805, -0.201012, -0.473402, 0.23809, -0.219508, -0.063219, -0.133513, -0.073271, -0.203081, 0.411792, 0.074613, 0.04573, 0.29259, 0.403586, 0.10254, 0.099835, 0.100307, 0.101072, 0.117563, 0.322864, 0.113931, 0.111354, 0.106286, 0.106904, 0.124861]"
O=c1c(Cl)c(-c2ccccc2)[nH]c2[nH]n(-c3ccccc3)c(=O)c12,"[-0.505347, 0.418715, -0.090632, -0.074018, 0.16286, 0.016115, -0.13286, -0.089276, -0.084903, -0.085458, -0.122336, -0.309544, 0.362087, -0.299967, -0.122624, 0.170383, -0.190178, -0.084909, -0.117386, -0.079967, -0.175032, 0.494868, -0.489438, -0.332565, 0.116425, 0.111027, 0.106554, 0.112625, 0.11518, 0.332237, 0.310291, 0.108724, 0.107704, 0.101921, 0.108753, 0.129972]"
CCc1n[nH]c(S(=O)Cc2ccc(Cl)nc2)n1,"[-0.311772, -0.150588, 0.348257, -0.324561, -0.12858, 0.175207, 0.548766, -0.581546, -0.29121, 0.060329, -0.069783, -0.191537, 0.301514, -0.13316, -0.359979, 0.076803, -0.485196, 0.106046, 0.105101, 0.105901, 0.104361, 0.09836, 0.333264, 0.150515, 0.137638, 0.129409, 0.14315, 0.103292]"
Cc1nnc(C23COCC2CN(S(=O)(=O)c2cccnc2)C3)o1,"[-0.436395, 0.434778, -0.333105, -0.303887, 0.325609, 0.009957, 0.018867, -0.290971, 0.040587, -0.049455, -0.029414, -0.310145, 1.11567, -0.556492, -0.558855, -0.156451, -0.025072, -0.136113, 0.115791, -0.320661, 0.105922, -0.048814, -0.234206, 0.159682, 0.157374, 0.156411, 0.065003, 0.089243, 0.075998, 0.055, 0.088766, 0.077249, 0.075198, 0.130547, 0.131421, 0.093543, 0.10287, 0.082751, 0.081799]"
S(=O)(=O)(N1[C@H](/C=C/C(=O)OC)[C@@H]1C)c1ccc(C)cc1,"[1.151199, -0.582063, -0.578662, -0.408244, 0.041916, -0.002157, -0.291203, 0.613122, -0.549564, -0.260952, -0.125484, 0.13143, -0.366462, -0.121496, -0.070405, -0.154472, 0.18793, -0.382338, -0.150176, -0.072978, 0.101805, 0.113282, 0.144141, 0.109641, 0.102881, 0.102902, 0.08608, 0.122213, 0.122954, 0.123285, 0.123693, 0.121304, 0.123595, 0.128799, 0.123298, 0.117865, 0.123321]"
CC(C)CCSc1nc2ncn(C)c2c(=O)[nH]1,"[-0.366245, 0.13487, -0.366564, -0.157328, -0.119213, -0.114481, 0.355031, -0.453771, 0.320875, -0.459905, 0.120463, 0.07965, -0.23291, -0.164609, 0.527787, -0.567004, -0.403361, 0.102336, 0.100776, 0.104402, 0.043835, 0.105167, 0.104945, 0.104648, 0.080574, 0.081696, 0.101181, 0.100458, 0.125323, 0.118107, 0.118626, 0.135355, 0.339288]"
NC1CCC(Oc2nnnn2-c2ccccc2)CC1,"[-0.734373, 0.21108, -0.173286, -0.192064, 0.224144, -0.259205, 0.436894, -0.402064, -0.064526, -0.149883, -0.012339, 0.178225, -0.166843, -0.075218, -0.1075, -0.076461, -0.185032, -0.205, -0.166814, 0.283097, 0.288544, 0.012666, 0.08277, 0.079178, 0.092527, 0.09154, 0.061075, 0.121848, 0.113803, 0.108328, 0.111944, 0.121265, 0.091762, 0.091771, 0.082081, 0.086066]"
O=c1[nH]c(C)nc2c1cc(N(C(=O)C)C(=O)C)cc2,"[-0.552304, 0.549684, -0.43572, 0.489639, -0.447031, -0.501079, 0.241301, -0.127174, -0.146234, 0.16792, -0.329047, 0.626411, -0.507525, -0.491173, 0.62352, -0.511716, -0.485987, -0.135066, -0.143963, 0.343489, 0.149384, 0.149568, 0.14986, 0.133426, 0.157311, 0.15389, 0.154644, 0.149929, 0.155485, 0.1565, 0.134185, 0.127876]"
O=C1O[C@@H]2/C=C(/C)CC/C=C(/C)[C@@H](OC(=O)C)C[C@H]2C1=C,"[-0.530797, 0.566944, -0.30371, 0.193806, -0.281312, 0.161518, -0.382371, -0.162991, -0.102297, -0.184261, 0.069714, -0.364699, 0.174109, -0.303741, 0.681093, -0.547496, -0.500761, -0.206275, -0.052383, -0.027477, -0.256741, 0.055231, 0.114064, 0.117839, 0.115321, 0.117782, 0.076936, 0.090091, 0.066809, 0.08477, 0.090134, 0.115533, 0.113076, 0.11208, 0.048763, 0.158457, 0.164928, 0.152949, 0.101171, 0.092616, 0.082384, 0.144601, 0.144592]"
CCc1ccc(C(N)C(C)n2nc(C)cc2C)cc1,"[-0.320901, -0.118683, 0.102017, -0.155973, -0.140511, 0.019948, 0.120679, -0.686612, 0.12251, -0.377105, 0.059896, -0.384489, 0.244337, -0.379543, -0.39935, 0.17695, -0.386287, -0.147215, -0.151911, 0.099814, 0.100325, 0.101469, 0.076229, 0.075716, 0.107198, 0.099319, 0.05773, 0.274383, 0.290414, 0.056569, 0.125284, 0.118486, 0.117601, 0.124025, 0.123596, 0.117921, 0.150249, 0.139097, 0.116644, 0.124898, 0.099331, 0.105945]"
CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)[nH]1,"[-0.327714, -0.059213, -0.225286, 0.377417, -0.463993, 0.120446, 0.390872, -0.431733, -0.399169, -0.605344, -0.096884, 0.546234, -0.511226, -0.282685, 0.026252, 0.046145, -0.265243, 0.750174, -0.545857, -0.274522, 0.19791, -0.387873, -0.304276, 0.099458, 0.10225, 0.103268, 0.075043, 0.066965, 0.104914, 0.114319, 0.124696, 0.115562, 0.122127, 0.123199, 0.120634, 0.113569, 0.352315, 0.102159, 0.115327, 0.150044, 0.146572, 0.147739, 0.325405]"
CN(Cc1c(O)ccc2oc3c(c12)CCCC3)C1CC1,"[-0.231997, -0.171351, -0.040544, -0.057703, 0.25764, -0.498154, -0.255427, -0.176424, 0.170588, -0.22356, 0.186921, -0.084092, -0.069381, -0.132374, -0.126058, -0.112869, -0.195801, 0.090473, -0.249913, -0.263897, 0.075259, 0.098427, 0.097259, 0.051591, 0.07877, 0.395056, 0.123341, 0.131452, 0.072739, 0.080113, 0.072399, 0.07151, 0.0733, 0.073121, 0.101764, 0.094483, 0.042695, 0.112753, 0.109676, 0.117918, 0.110296]"
CCc1nnnn1Cn1nnc2ccccc2c1=O,"[-0.308937, -0.157504, 0.282111, -0.329049, -0.082558, -0.148593, 0.021179, 0.03361, -0.050889, -0.023509, -0.227034, 0.171316, -0.136579, -0.053116, -0.076507, -0.067721, -0.098976, 0.462052, -0.499297, 0.108591, 0.11298, 0.11323, 0.119729, 0.085861, 0.118706, 0.139498, 0.131152, 0.118486, 0.119331, 0.122439]"
Cc1nc(C(C)Nc2c(C)n[nH]c2C)c(C)s1,"[-0.392857, 0.26625, -0.403941, 0.083408, 0.166511, -0.391619, -0.418827, -0.004219, 0.143761, -0.363749, -0.367062, -0.174515, 0.127753, -0.375886, 0.01752, -0.346982, -0.056524, 0.143791, 0.138002, 0.137944, 0.046784, 0.106498, 0.120653, 0.115401, 0.249675, 0.119974, 0.130816, 0.117572, 0.305043, 0.126293, 0.130502, 0.118745, 0.131338, 0.125634, 0.126314]"
CCN1c2cc(OC)c(OC)cc2NCC1(C)C(C)C,"[-0.358265, 0.033363, -0.216661, 0.100302, -0.322165, 0.137413, -0.204398, -0.122971, 0.116809, -0.208613, -0.129281, -0.325668, 0.133289, -0.389631, -0.05369, 0.205388, -0.406152, 0.049534, -0.35726, -0.35996, 0.10462, 0.11201, 0.10569, 0.06066, 0.058966, 0.128018, 0.091339, 0.086726, 0.085667, 0.102171, 0.091688, 0.089476, 0.127255, 0.266731, 0.08524, 0.058903, 0.116672, 0.113263, 0.116209, 0.051967, 0.106879, 0.102789, 0.101095, 0.105999, 0.101045, 0.107539]"
O=C1C=CC(=O)C(Sc2ccccc2C(=O)O)=C1,"[-0.425581, 0.471596, -0.155734, -0.14591, 0.433372, -0.416563, -0.008999, -0.081957, 0.042587, -0.112621, -0.081386, -0.076819, -0.109016, -0.067386, 0.650704, -0.543522, -0.539314, -0.176352, 0.143837, 0.144737, 0.125675, 0.113957, 0.113032, 0.12403, 0.426938, 0.150693]"
Clc1ccc2nccn2c1I,"[-0.08832, 0.070143, -0.127143, -0.158491, 0.291121, -0.45328, 0.01871, -0.144705, 0.013654, 0.0394, -0.002965, 0.137737, 0.14986, 0.125089, 0.12919]"
CC(C)(C)c1nnc2sc(C3CCCN3)nn12,"[-0.376967, 0.214898, -0.384493, -0.382033, 0.186398, -0.283586, -0.312027, 0.155874, 0.022543, 0.131678, 0.127458, -0.165798, -0.144441, 0.017928, -0.437364, -0.245033, 0.054941, 0.115323, 0.111825, 0.112728, 0.116142, 0.105693, 0.119022, 0.118296, 0.107431, 0.116035, 0.083331, 0.087034, 0.085016, 0.081571, 0.073852, 0.074005, 0.046906, 0.265812]"
S(=O)(=O)(Oc1cc2oc(=O)c3c(c2cc1)CCCCCC3)C1CC1,"[1.235938, -0.558365, -0.554771, -0.375048, 0.326039, -0.336873, 0.283187, -0.248587, 0.551755, -0.526821, -0.137711, 0.108593, -0.105651, -0.078118, -0.224921, -0.1851, -0.102339, -0.145929, -0.1315, -0.126044, -0.146554, -0.205983, -0.191224, -0.183134, 0.163691, 0.107428, 0.134982, 0.102756, 0.100578, 0.076764, 0.082405, 0.068985, 0.070184, 0.070557, 0.071185, 0.076469, 0.072434, 0.082457, 0.085136, 0.155658, 0.135042, 0.134921, 0.135201, 0.132327]"
s1c(-c2noc(C3CCN(C(=O)CN=[N+]=[N-])CC3)n2)ccc1,"[0.106972, -0.068015, 0.308448, -0.281782, -0.08908, 0.391711, -0.061053, -0.177017, -0.023674, -0.190713, 0.485728, -0.529222, -0.128624, -0.28328, 0.394908, -0.258363, -0.017493, -0.177337, -0.481644, -0.112074, -0.116731, -0.171765, 0.09818, 0.103062, 0.093345, 0.085864, 0.080264, 0.111923, 0.116809, 0.096111, 0.076176, 0.095668, 0.10374, 0.132231, 0.129807, 0.156919]"
CCCC(CN)C(=O)NC(CC)C1CCCCC1,"[-0.325595, -0.070957, -0.15162, -0.147561, 0.060804, -0.698511, 0.541772, -0.593204, -0.442222, 0.139219, -0.132044, -0.327497, -0.019683, -0.147297, -0.124371, -0.12271, -0.123236, -0.150494, 0.10039, 0.096606, 0.098796, 0.067534, 0.068871, 0.068962, 0.077879, 0.084732, 0.060903, 0.058471, 0.272053, 0.292902, 0.274628, 0.054695, 0.07666, 0.070561, 0.095344, 0.097612, 0.105196, 0.049129, 0.062101, 0.071126, 0.067212, 0.064939, 0.063348, 0.064502, 0.066716, 0.064946, 0.070212, 0.068182]"
O=S(=O)(O)c1cc(I)c(O)c2ncccc12,"[-0.59244, 1.272755, -0.583655, -0.625775, -0.184942, -0.065406, -0.072362, -0.033895, 0.268176, -0.441795, 0.091629, -0.349205, 0.126437, -0.130859, -0.067979, 0.058577, 0.456883, 0.133081, 0.396141, 0.092097, 0.130985, 0.121552]"
[O-][N+](=O)c1c(=O)[nH]c2c(cc(-c3cnccc3)cc2)c1,"[-0.363324, 0.602021, -0.415625, -0.092858, 0.516076, -0.536333, -0.377408, 0.235851, -0.004048, -0.146624, 0.04165, 0.016145, 0.048881, -0.337912, 0.085461, -0.138961, -0.092222, -0.081895, -0.198863, -0.053805, 0.342382, 0.126852, 0.087869, 0.089084, 0.122512, 0.11827, 0.121155, 0.136525, 0.149141]"
C=C(C)CN(CC)C(=O)C[C@@H]1C(=O)NCCN1C,"[-0.425464, 0.201774, -0.379707, -0.07471, -0.182362, 0.028414, -0.359819, 0.519141, -0.555079, -0.301274, 0.00772, 0.516263, -0.573612, -0.42532, 0.006668, -0.060738, -0.184323, -0.231345, 0.133905, 0.136409, 0.116475, 0.11687, 0.124484, 0.094502, 0.078909, 0.070746, 0.075916, 0.107687, 0.114177, 0.103913, 0.110201, 0.119598, 0.085347, 0.314026, 0.084195, 0.053885, 0.065443, 0.080718, 0.103114, 0.078405, 0.104851]"
Nc1ncnc(SCc2cc3ccccc3s2)n1,"[-0.667259, 0.638837, -0.532231, 0.327317, -0.474764, 0.398459, -0.06158, -0.169836, 0.063777, -0.219763, 0.062086, -0.135086, -0.11029, -0.099979, -0.136099, 0.014032, -0.014827, -0.542429, 0.365567, 0.358869, 0.089054, 0.12462, 0.130441, 0.141727, 0.115653, 0.105749, 0.108335, 0.119619]"
NCC(c1nnc(Cc2ccccc2)o1)c1ccccc1F,"[-0.680779, 0.05697, -0.108188, 0.352084, -0.306094, -0.325432, 0.386514, -0.264198, 0.114303, -0.153018, -0.087364, -0.105951, -0.088521, -0.15702, -0.231859, -0.043519, -0.11295, -0.116469, -0.067282, -0.230096, 0.25008, -0.154268, 0.277704, 0.291707, 0.045987, 0.075664, 0.109215, 0.131962, 0.135578, 0.111499, 0.102602, 0.104744, 0.103225, 0.111001, 0.108969, 0.111485, 0.11072, 0.140995]"
O=C1CCCC2=C1CC1=C(CCCC1=O)N2c1ccccc1C(=O)O,"[-0.511889, 0.44578, -0.256274, -0.099438, -0.202699, 0.195093, -0.165088, -0.129914, -0.17111, 0.199996, -0.209161, -0.102591, -0.250267, 0.443668, -0.509989, -0.155251, 0.149767, -0.148659, -0.070938, -0.083267, -0.094615, -0.113652, 0.670711, -0.537754, -0.521548, 0.107547, 0.107604, 0.07839, 0.080679, 0.103526, 0.094269, 0.086487, 0.086604, 0.104511, 0.0944, 0.076539, 0.080167, 0.104279, 0.105455, 0.132789, 0.116374, 0.116752, 0.125883, 0.426833]"
CNCC(=O)[C@@]12C[C@H]3C[C@@H](C1)C[C@](c1ccccc1)(C3)C2,"[-0.184999, -0.374783, -0.123681, 0.424498, -0.45334, 0.038311, -0.205728, 0.04878, -0.19452, 0.047164, -0.201189, -0.211068, 0.118437, 0.05783, -0.154027, -0.09872, -0.117571, -0.095287, -0.143164, -0.211695, -0.216983, 0.097371, 0.099635, 0.065188, 0.247205, 0.109244, 0.068531, 0.083589, 0.076896, 0.051316, 0.073534, 0.073097, 0.051337, 0.081048, 0.081614, 0.08026, 0.078994, 0.10183, 0.101782, 0.10267, 0.101386, 0.099547, 0.079379, 0.08071, 0.078473, 0.087101]"
Cc1cc(=O)n(C2CCNC2)c2c1c(C)nn2-c1ccccc1,"[-0.371461, 0.230854, -0.370025, 0.504121, -0.547725, -0.186093, 0.126164, -0.212096, 0.024435, -0.463349, -0.03933, 0.212154, -0.232525, 0.249584, -0.379642, -0.373909, 0.001118, 0.151227, -0.159849, -0.073585, -0.104326, -0.075016, -0.158627, 0.126941, 0.128129, 0.129656, 0.141273, 0.053799, 0.094368, 0.076283, 0.052052, 0.072244, 0.248966, 0.067075, 0.085937, 0.127667, 0.134791, 0.127209, 0.125879, 0.110193, 0.109422, 0.10803, 0.127989]"
S(=O)(=O)(c1ccccc1)/C(C#N)=C/Nc1ncccc1,"[1.048277, -0.572119, -0.584375, -0.106904, -0.073566, -0.085042, -0.061266, -0.089401, -0.084722, -0.285649, 0.297404, -0.432635, 0.157672, -0.283332, 0.36351, -0.410693, 0.121072, -0.173255, -0.01228, -0.237749, 0.121705, 0.117384, 0.109259, 0.117045, 0.12053, 0.127425, 0.31504, 0.092224, 0.12453, 0.120947, 0.138965]"
NC(=O)c1ncc(Br)c2cc(F)c(F)c(F)c12,"[-0.688802, 0.56586, -0.55629, 0.115719, -0.310655, 0.031666, 0.026231, -0.076216, 0.094592, -0.264472, 0.238609, -0.112195, 0.067418, -0.091899, 0.180388, -0.090432, -0.092088, 0.363668, 0.341678, 0.111525, 0.145695]"
O=C(O)C(c1ccc(F)cc1)N1Cc2cccnc2C1=O,"[-0.530285, 0.651375, -0.536173, -0.042934, 0.026817, -0.090128, -0.221162, 0.302868, -0.164263, -0.224947, -0.107775, -0.199567, -0.074794, 0.038846, -0.07954, -0.129104, 0.083539, -0.319727, 0.073957, 0.442783, -0.505951, 0.425178, 0.110402, 0.119184, 0.145437, 0.14405, 0.112415, 0.106273, 0.101342, 0.122393, 0.12431, 0.09518]"
C#CCN(Cc1ccc(F)cc1)Cn1cc(Cl)cn1,"[-0.372854, 0.010081, -0.014057, -0.197445, -0.075307, 0.056777, -0.102201, -0.228169, 0.297529, -0.168586, -0.230693, -0.113064, 0.033772, 0.157834, -0.155703, 0.034682, -0.099279, -0.077564, -0.315171, 0.248404, 0.106328, 0.099321, 0.088397, 0.060851, 0.109686, 0.138495, 0.14058, 0.111448, 0.081317, 0.090187, 0.147108, 0.137296]"
FC(F)(F)C1(O)ON(C)C(c2ccccc2)C1C(=O)OCC,"[-0.232129, 0.666687, -0.221306, -0.230161, 0.301475, -0.561393, -0.282947, 0.01358, -0.275818, 0.034711, 0.052641, -0.149239, -0.09388, -0.106763, -0.089374, -0.142156, -0.24305, 0.621388, -0.517963, -0.284462, 0.124924, -0.363912, 0.418984, 0.120908, 0.122101, 0.093986, 0.07949, 0.10179, 0.103632, 0.101032, 0.105786, 0.103489, 0.136919, 0.066852, 0.071141, 0.116227, 0.119953, 0.116858]"
O=C(c1c(F)cccc1F)n1cc(Br)cn1,"[-0.423139, 0.531, -0.309592, 0.31198, -0.135725, -0.24635, -0.011213, -0.247471, 0.314132, -0.13648, 0.04668, -0.101658, 0.005121, -0.065189, -0.000728, -0.251137, 0.152152, 0.122069, 0.152514, 0.147741, 0.145294]"
Clc1nccnc1N1CCCC(c2nc(-c3cccnc3)no2)C1,"[-0.089177, 0.173742, -0.307961, 0.027112, 0.048131, -0.317357, 0.227249, -0.186996, -0.020436, -0.15079, -0.144802, -0.085955, 0.397309, -0.485492, 0.296492, -0.022452, -0.050975, -0.143066, 0.09921, -0.336447, 0.081218, -0.273716, -0.086509, -0.058355, 0.107653, 0.100105, 0.076005, 0.082922, 0.076806, 0.088771, 0.089327, 0.085419, 0.106809, 0.117454, 0.125159, 0.091868, 0.095625, 0.080735, 0.085366]"
O=C(O)c1cn(CC(F)(F)C(F)F)nc1C1CC1,"[-0.532234, 0.669645, -0.542692, -0.25762, -0.089089, 0.196948, -0.213967, 0.411216, -0.193368, -0.208325, 0.306556, -0.186959, -0.186967, -0.34924, 0.199738, -0.058812, -0.218986, -0.221036, 0.403394, 0.146424, 0.147774, 0.139993, 0.074858, 0.10424, 0.115088, 0.115626, 0.116557, 0.111237]"
CCC(CC)N(C)c1ccc(S(C)(=O)=O)cc1N,"[-0.323733, -0.137961, 0.111966, -0.131164, -0.317639, -0.19874, -0.21767, 0.085066, -0.159682, -0.116209, -0.110281, 1.153055, -0.523895, -0.618034, -0.618258, -0.207369, 0.224195, -0.644233, 0.102279, 0.098025, 0.100617, 0.076746, 0.0732, 0.050733, 0.067532, 0.069607, 0.09981, 0.10038, 0.100569, 0.08379, 0.104165, 0.105438, 0.115977, 0.115814, 0.17658, 0.174803, 0.18658, 0.130594, 0.299094, 0.318257]"
O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1,"[-0.572947, 1.266064, -0.601762, -0.623324, -0.07343, -0.26036, 0.32218, -0.478523, -0.144031, 0.328136, -0.482456, -0.225218, -0.074024, 1.272133, -0.574576, -0.60689, -0.618209, -0.156584, 0.119706, -0.142091, 0.467019, 0.150361, 0.424869, 0.389333, 0.152149, 0.467686, 0.135814, 0.138975]"
N[C@@H]1C[C@@H]2CC[C@H](C1)N2c1cc(Br)ccc1F,"[-0.753474, 0.224565, -0.22541, 0.139041, -0.183452, -0.182163, 0.13517, -0.230778, -0.22293, 0.094933, -0.237701, 0.114033, -0.155207, -0.157627, -0.202161, 0.197539, -0.148934, 0.294073, 0.294429, 0.012403, 0.080209, 0.084935, 0.063038, 0.07764, 0.085132, 0.078815, 0.085708, 0.058776, 0.082157, 0.083024, 0.132847, 0.131458, 0.149912]"
CCC1CCCN(C(=O)CN(C)C2=NS(=O)(=O)c3ccccc32)C1,"[-0.327817, -0.105195, 0.005222, -0.160745, -0.144025, -0.0362, -0.165271, 0.481118, -0.562634, -0.159925, -0.017133, -0.234968, 0.327746, -0.598371, 1.170751, -0.561588, -0.565243, -0.121204, -0.070198, -0.069947, -0.079521, -0.099636, -0.013857, -0.06421, 0.097928, 0.100173, 0.099627, 0.067311, 0.068007, 0.05672, 0.072486, 0.077445, 0.070643, 0.089316, 0.074602, 0.076112, 0.118216, 0.116897, 0.135589, 0.110936, 0.110346, 0.125962, 0.117899, 0.115917, 0.111668, 0.074189, 0.084858]"
COc1c(C(=O)OC(C)c2ccccc2F)cnc2c1cnn2C,"[-0.131748, -0.15066, 0.294198, -0.270043, 0.604245, -0.529418, -0.314931, 0.23304, -0.400019, -0.081635, -0.110647, -0.122304, -0.073761, -0.228691, 0.248681, -0.155185, 0.135248, -0.417657, 0.252573, -0.194103, -0.026394, -0.291214, 0.139158, -0.240703, 0.117378, 0.109634, 0.108852, 0.058787, 0.127217, 0.125558, 0.124907, 0.112962, 0.10829, 0.107361, 0.138747, 0.093038, 0.1187, 0.123253, 0.131358, 0.125927]"
CN1CCN(c2nc(N3CCCCC3)nc3c2SCCC3)CC1,"[-0.232495, -0.18623, -0.041459, -0.037215, -0.186427, 0.336797, -0.520045, 0.471747, -0.16683, -0.010546, -0.145283, -0.120879, -0.147314, -0.009012, -0.528475, 0.276569, -0.216535, -0.104304, -0.134972, -0.113729, -0.183163, -0.049521, -0.051897, 0.101364, 0.096279, 0.074427, 0.06552, 0.056859, 0.064785, 0.084101, 0.070412, 0.058733, 0.081695, 0.074906, 0.065401, 0.065397, 0.075915, 0.080667, 0.077995, 0.05875, 0.112152, 0.095904, 0.082112, 0.081605, 0.096489, 0.095778, 0.07698, 0.053606, 0.089695, 0.063691]"
Cn1ncc2c(CN3CCCC(C(=O)O)C3)cc(=O)[nH]c12,"[-0.242412, 0.121825, -0.334587, -0.030085, -0.181177, 0.15548, -0.076461, -0.200732, -0.035111, -0.142997, -0.131805, -0.138459, 0.672425, -0.564319, -0.555464, -0.050856, -0.347907, 0.572559, -0.598621, -0.389898, 0.24015, 0.143521, 0.121367, 0.118387, 0.126822, 0.088111, 0.092621, 0.048628, 0.074166, 0.076746, 0.081407, 0.083265, 0.083489, 0.10062, 0.419443, 0.080613, 0.05571, 0.135811, 0.327724]"
C[C@@]1(N2CCOCC2)C[C@@H]2C(=NO)CCCC2=[N+]1[O-],"[-0.422027, 0.291486, -0.258368, -0.073787, 0.046498, -0.297904, 0.04226, -0.064688, -0.260278, -0.076732, 0.204245, -0.225744, -0.393324, -0.195551, -0.110789, -0.182433, 0.092687, 0.21428, -0.513648, 0.135131, 0.128855, 0.128919, 0.053647, 0.081611, 0.052228, 0.075513, 0.052472, 0.073267, 0.087892, 0.059864, 0.093605, 0.110346, 0.093162, 0.381038, 0.105088, 0.103969, 0.076227, 0.088349, 0.103303, 0.09933]"
CCC(=O)CNS(=O)(=O)c1ccc(CC(C)C)cc1,"[-0.304752, -0.207495, 0.483061, -0.47004, -0.101574, -0.531428, 1.161294, -0.574903, -0.577724, -0.12693, -0.076023, -0.149248, 0.138027, -0.219504, 0.140155, -0.36955, -0.371409, -0.144034, -0.074628, 0.112005, 0.10876, 0.103074, 0.107538, 0.097831, 0.105479, 0.112856, 0.305071, 0.120537, 0.118272, 0.089805, 0.090105, 0.040423, 0.1074, 0.098977, 0.104891, 0.106654, 0.104812, 0.102123, 0.118823, 0.12127]"
Cn1nccc1C(=O)CC1OC(=O)c2ccccc21,"[-0.253907, 0.226565, -0.299723, -0.020319, -0.226989, -0.046963, 0.44416, -0.454199, -0.308434, 0.185409, -0.322614, 0.573606, -0.518978, -0.117146, -0.065917, -0.103941, -0.064796, -0.12919, 0.029515, 0.122957, 0.133507, 0.126391, 0.127221, 0.148957, 0.131432, 0.139375, 0.080211, 0.118447, 0.113129, 0.111824, 0.120412]"
O=C(OCc1ccccc1)N1[C@H]2[C@@H](OC(=O)[C@H]2CC=C)CC1,"[-0.579064, 0.667053, -0.305986, 0.036847, 0.070694, -0.153929, -0.089011, -0.107594, -0.093675, -0.14112, -0.268462, 0.046058, 0.158657, -0.321163, 0.59447, -0.490816, -0.163791, -0.131009, -0.023145, -0.353335, -0.211888, -0.001166, 0.080446, 0.081075, 0.110161, 0.10182, 0.104393, 0.102993, 0.107872, 0.069528, 0.059909, 0.116012, 0.104705, 0.087149, 0.091783, 0.13778, 0.132063, 0.108049, 0.105462, 0.078907, 0.081265]"
CCC1CN(C(=O)Cn2ncn3nccc3c2=O)CC1N(C)C,"[-0.326443, -0.113661, -0.02798, -0.050331, -0.138582, 0.484907, -0.562549, -0.177745, 0.033604, -0.259164, 0.087307, 0.156402, -0.298532, 0.023758, -0.213742, -0.001543, 0.420936, -0.50666, -0.069792, 0.067348, -0.170271, -0.226252, -0.223236, 0.102369, 0.102902, 0.101784, 0.066416, 0.07107, 0.070256, 0.073196, 0.072574, 0.125678, 0.118379, 0.138015, 0.131296, 0.160442, 0.079088, 0.083671, 0.039098, 0.102253, 0.102859, 0.077015, 0.095679, 0.074423, 0.103761]"
S(=O)(=O)(C(c1ccccc1)C)C1C(C(=O)OCC)=CCCC1,"[1.04247, -0.574818, -0.577876, -0.130891, 0.082346, -0.139648, -0.089661, -0.10454, -0.094468, -0.139265, -0.345256, -0.136895, -0.110229, 0.573925, -0.529334, -0.294389, 0.128007, -0.373113, -0.046358, -0.129251, -0.119208, -0.134739, 0.116075, 0.113197, 0.104147, 0.104741, 0.104573, 0.10994, 0.11659, 0.131159, 0.120385, 0.109069, 0.064789, 0.069925, 0.1186, 0.112787, 0.116583, 0.110609, 0.087414, 0.095721, 0.08074, 0.076494, 0.090441, 0.089211]"
NC(c1ccc(I)c(F)c1)C(F)(F)F,"[-0.671682, -0.013207, 0.084423, -0.14785, -0.080784, -0.071577, -0.054166, 0.283305, -0.144822, -0.244795, 0.724832, -0.259663, -0.243619, -0.250575, 0.294124, 0.310019, 0.08929, 0.121936, 0.125275, 0.149536]"
Cn1c(C(O)(CO)c2ccccc2)nc2ccccc12,"[-0.213922, -0.017778, 0.211479, 0.205662, -0.546405, 0.044046, -0.520067, 0.006697, -0.123898, -0.08729, -0.096215, -0.088526, -0.142157, -0.487416, 0.149565, -0.159791, -0.120559, -0.11142, -0.185987, 0.070874, 0.119415, 0.118305, 0.103323, 0.38229, 0.08197, 0.068249, 0.362686, 0.117153, 0.106198, 0.10314, 0.105141, 0.103, 0.120876, 0.102903, 0.104819, 0.11364]"
CCC(C)OC(=O)n1ccc(C(=O)Nc2cc(C)ccn2)n1,"[-0.325712, -0.141929, 0.274732, -0.412469, -0.333951, 0.666976, -0.522664, 0.025033, -0.027398, -0.245527, 0.061952, 0.54262, -0.497807, -0.429416, 0.39965, -0.317844, 0.225811, -0.378551, -0.24458, 0.107574, -0.384766, -0.272616, 0.106271, 0.101382, 0.104093, 0.081935, 0.086523, 0.051825, 0.128333, 0.12682, 0.124492, 0.138954, 0.159191, 0.305853, 0.133186, 0.127691, 0.121885, 0.124068, 0.121889, 0.086489]"
CC(CS(=O)O)C(=O)NCCc1ccc(F)cc1,"[-0.350386, -0.02596, -0.300741, 0.7662, -0.596297, -0.614985, 0.524662, -0.555743, -0.430286, 0.037627, -0.200105, 0.083172, -0.125954, -0.231761, 0.293564, -0.172391, -0.227777, -0.115872, 0.109081, 0.1164, 0.11508, 0.084317, 0.143432, 0.138617, 0.43593, 0.272649, 0.070667, 0.075423, 0.093067, 0.086925, 0.110922, 0.138477, 0.13785, 0.114196]"
Cc1cc(NS(=O)(=O)c2cc(Cl)cc3c2OCC3)no1,"[-0.409149, 0.325327, -0.421858, 0.370045, -0.544501, 1.215902, -0.582733, -0.551387, -0.21785, -0.136114, 0.130428, -0.136434, -0.159021, 0.036576, 0.233239, -0.226291, 0.07554, -0.190518, -0.325745, -0.099491, 0.141854, 0.141771, 0.146674, 0.179181, 0.346648, 0.140367, 0.14042, 0.081452, 0.076566, 0.110181, 0.10892]"
C=C[C@@](C)(O)CN(Cc1ccc(F)cc1)C[C@H]1CCCO1,"[-0.32201, -0.123164, 0.372311, -0.434008, -0.564302, -0.098604, -0.146519, -0.078953, 0.064123, -0.092872, -0.230544, 0.293969, -0.175797, -0.233643, -0.124569, -0.108766, 0.187027, -0.186559, -0.152663, 0.074509, -0.344146, 0.133258, 0.132193, 0.103594, 0.121293, 0.11689, 0.125961, 0.370787, 0.053771, 0.074699, 0.073422, 0.055682, 0.111007, 0.137956, 0.137073, 0.110155, 0.078154, 0.058583, 0.036976, 0.07747, 0.07781, 0.069903, 0.078034, 0.037502, 0.05301]"
Cc1c[nH]c2ncnc(N3CCC(N)(CNC(=O)C(C)C)C3)c12,"[-0.350901, 0.060303, -0.087219, -0.294576, 0.344732, -0.490605, 0.25944, -0.478792, 0.349966, -0.176385, -0.006487, -0.220093, 0.275015, -0.726778, -0.081822, -0.410624, 0.535436, -0.592543, -0.002209, -0.341634, -0.348126, -0.098961, -0.230645, 0.119255, 0.11821, 0.110794, 0.126309, 0.325542, 0.072491, 0.070029, 0.060071, 0.089068, 0.103634, 0.289717, 0.296615, 0.081389, 0.082344, 0.295224, 0.05782, 0.11533, 0.106188, 0.113764, 0.112249, 0.109743, 0.10741, 0.077246, 0.073065]"
O=C(Nc1c(C)cccc1)C(=O)C(C#N)c1c(C)cccc1,"[-0.479424, 0.440298, -0.38472, 0.173113, 0.073428, -0.370998, -0.15605, -0.106744, -0.098018, -0.177121, 0.359288, -0.381008, -0.144111, 0.313488, -0.438428, 0.000132, 0.126685, -0.386779, -0.146333, -0.076155, -0.091283, -0.138562, 0.30148, 0.129668, 0.121434, 0.100369, 0.109666, 0.106166, 0.109511, 0.129989, 0.148638, 0.129531, 0.12512, 0.127611, 0.112628, 0.107647, 0.11152, 0.118324]"
C=C1CC[C@@H](C)[C@](C)(CCC2=CCOC2=O)C/C=C\C=C/1C(=O)O,"[-0.377509, 0.153508, -0.178227, -0.146885, 0.020231, -0.357074, 0.150019, -0.388883, -0.172955, -0.142803, -0.04467, -0.141751, 0.051485, -0.299784, 0.551397, -0.525685, -0.174379, -0.085248, -0.126771, -0.017237, -0.117739, 0.647691, -0.557057, -0.559479, 0.13511, 0.138196, 0.089661, 0.088983, 0.060167, 0.078636, 0.041635, 0.09959, 0.102404, 0.107229, 0.106875, 0.110313, 0.106995, 0.077433, 0.071861, 0.098093, 0.091084, 0.143539, 0.098186, 0.097622, 0.088563, 0.077782, 0.091771, 0.107157, 0.110305, 0.420614]"
CC1(C2CCN(CC(N)=O)CC2)CN(Cc2ccccc2)C(=O)O1,"[-0.421771, 0.305717, -0.053886, -0.169826, -0.023201, -0.177652, -0.182351, 0.617181, -0.679612, -0.620946, -0.025905, -0.174233, -0.114537, -0.227312, -0.044869, 0.080264, -0.139924, -0.091023, -0.10514, -0.093931, -0.154132, 0.661067, -0.594014, -0.349321, 0.130247, 0.13177, 0.126211, 0.072577, 0.072122, 0.089677, 0.051346, 0.065081, 0.094084, 0.116381, 0.349065, 0.316503, 0.046613, 0.077297, 0.07999, 0.082406, 0.082658, 0.090021, 0.07477, 0.099463, 0.113171, 0.102973, 0.104998, 0.104703, 0.10523]"
CC1CCCC(OCC(=O)NC(C#N)C2CCOC2)C1,"[-0.365811, 0.09021, -0.15637, -0.117167, -0.20128, 0.201962, -0.287591, -0.082626, 0.560101, -0.532206, -0.452357, 0.108493, 0.26518, -0.438121, -0.04747, -0.188706, 0.067667, -0.298469, 0.030853, -0.226327, 0.100812, 0.097621, 0.102876, 0.04514, 0.065993, 0.069577, 0.061906, 0.067502, 0.085066, 0.075452, 0.028429, 0.086629, 0.087214, 0.307925, 0.112397, 0.078282, 0.090944, 0.092331, 0.045895, 0.066635, 0.055446, 0.072344, 0.079089, 0.094529]"
O=C(OC)C[C@@]12OO[C@@]3([C@](C)(O1)CCCC3(C)C)CC2,"[-0.531207, 0.640101, -0.256, -0.130706, -0.387228, 0.439433, -0.224797, -0.147213, 0.121946, 0.279785, -0.415854, -0.377578, -0.217698, -0.115415, -0.183133, 0.175442, -0.388862, -0.375341, -0.194349, -0.254658, 0.111012, 0.103782, 0.10377, 0.158192, 0.147454, 0.123444, 0.116906, 0.129367, 0.09093, 0.091048, 0.076488, 0.06597, 0.080054, 0.078347, 0.105941, 0.110957, 0.112551, 0.110735, 0.103807, 0.116579, 0.091611, 0.100715, 0.110333, 0.103339]"
Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1cccs1,"[-0.376024, 0.176935, -0.203295, 0.2977, -0.474426, 0.43985, -0.652604, -0.459999, 0.220361, -0.1522, 0.156283, -0.007893, -0.143684, -0.388898, 0.603346, -0.5457, -0.296512, 0.034435, 0.005899, -0.177457, -0.109289, -0.199932, 0.046407, 0.140243, 0.132299, 0.140082, 0.347546, 0.349889, 0.335438, 0.139949, 0.134208, 0.091111, 0.122789, 0.122071, 0.151069]"
Cc1cccc2c1C(=O)C(C(=O)O)N(C)S2(=O)=O,"[-0.38412, 0.193761, -0.14385, -0.042942, -0.095058, -0.106961, -0.09964, 0.402474, -0.411545, -0.136236, 0.672954, -0.529227, -0.537037, -0.263147, -0.216579, 1.08969, -0.546542, -0.538228, 0.117702, 0.13605, 0.133628, 0.122407, 0.122324, 0.130737, 0.137504, 0.441113, 0.097772, 0.129829, 0.12317]"
ClC(=O)C1=Cc2c(ccc([N+]([O-])=O)c2)CC1=O,"[-0.183962, 0.534291, -0.381357, -0.178561, -0.03686, 0.041866, 0.135928, -0.138406, -0.088603, 0.049242, 0.582599, -0.385462, -0.386345, -0.138469, -0.305111, 0.479816, -0.464043, 0.142824, 0.133475, 0.136113, 0.139247, 0.15991, 0.151871]"
CCOC(=O)c1sc2cccc(Cl)c2c1N,"[-0.364908, 0.128063, -0.286695, 0.575633, -0.559068, -0.309135, 0.014676, 0.043116, -0.140877, -0.055287, -0.179849, 0.137856, -0.098727, -0.099997, 0.304652, -0.60241, 0.115156, 0.11486, 0.114019, 0.064306, 0.062861, 0.126576, 0.115027, 0.129212, 0.3192, 0.331739]"
C[C@H]1OC(c2ccccc2)(c2ccccc2)O[C@@H]1CN(C)C,"[-0.396826, 0.193857, -0.353281, 0.386962, -0.015007, -0.123796, -0.095741, -0.111236, -0.094346, -0.124603, -0.011446, -0.124296, -0.098282, -0.107842, -0.097523, -0.121532, -0.354421, 0.127333, -0.10126, -0.131468, -0.225228, -0.226513, 0.114257, 0.119898, 0.121203, 0.05374, 0.11072, 0.102769, 0.10137, 0.100967, 0.108981, 0.110778, 0.102825, 0.100576, 0.100659, 0.109197, 0.064474, 0.063553, 0.079105, 0.076439, 0.096336, 0.097437, 0.09919, 0.097184, 0.074837]"
CCC(CNC1CC1)n1cnc2cc(C)c(C)cc12,"[-0.328592, -0.126578, 0.097163, -0.045348, -0.41759, 0.125309, -0.264366, -0.261516, -0.074623, 0.123482, -0.470198, 0.138973, -0.228758, 0.085402, -0.362654, 0.10069, -0.361896, -0.251633, 0.075433, 0.101714, 0.111223, 0.099675, 0.077034, 0.074752, 0.0619, 0.076385, 0.052663, 0.247035, 0.049608, 0.10903, 0.118572, 0.114597, 0.120395, 0.114319, 0.124095, 0.11133, 0.11107, 0.117236, 0.112545, 0.113598, 0.115842, 0.11268]"
Cc1cc(C(C(=O)O)C2CC2)c(Br)s1,"[-0.355891, 0.106568, -0.24503, 0.054836, -0.142554, 0.656839, -0.56359, -0.545743, -0.014214, -0.241371, -0.237265, -0.06208, -0.03127, 0.028542, 0.126063, 0.134821, 0.125484, 0.139392, 0.119125, 0.42378, 0.090161, 0.109332, 0.109479, 0.10122, 0.113368]"
Clc1ccc(C(=O)C(O)(C2CCCCC2)Cn2ncnc2)cc1,"[-0.127746, 0.167344, -0.145381, -0.081294, -0.030483, 0.35715, -0.430211, 0.187627, -0.549432, -0.057169, -0.144517, -0.119049, -0.127493, -0.114115, -0.161988, -0.124697, 0.134771, -0.313249, 0.137663, -0.418337, 0.082005, -0.091244, -0.153607, 0.136528, 0.112704, 0.377831, 0.053065, 0.078534, 0.064896, 0.06806, 0.067714, 0.068894, 0.064371, 0.067353, 0.068789, 0.081876, 0.069462, 0.113408, 0.119948, 0.121887, 0.132095, 0.119555, 0.136482]"
Cc1c(C)c2sccn2c1CN1CCNCC1,"[-0.328804, -0.024155, -0.041797, -0.32858, -0.018917, 0.01404, -0.24788, -0.019449, 0.007427, 0.004521, -0.063073, -0.180813, -0.056546, -0.006909, -0.440678, -0.007482, -0.050836, 0.114542, 0.10632, 0.106423, 0.104913, 0.114955, 0.109431, 0.163975, 0.118849, 0.066311, 0.07422, 0.048753, 0.07268, 0.039834, 0.06763, 0.251104, 0.039321, 0.070274, 0.072506, 0.047889]"
CC1=CC(C)(C)N(C(=O)CSc2nnnn2C)c2cc(C)ccc21,"[-0.369478, 0.118275, -0.255549, 0.342823, -0.415845, -0.418149, -0.270927, 0.556076, -0.497486, -0.285299, 0.017765, 0.159198, -0.309428, -0.079626, -0.171332, 0.137372, -0.242481, 0.176003, -0.252419, 0.174088, -0.371959, -0.192411, -0.125576, -0.04426, 0.119765, 0.121454, 0.119104, 0.117919, 0.119859, 0.123635, 0.127408, 0.128136, 0.109943, 0.133709, 0.132632, 0.165713, 0.146611, 0.131212, 0.131648, 0.124325, 0.120215, 0.116493, 0.117615, 0.107318, 0.105912]"
CN(C)c1cnc(N(C)CC(=O)O)c2cccc(Cl)c12,"[-0.223331, -0.117581, -0.224763, 0.092408, -0.011679, -0.372114, 0.282779, -0.163249, -0.220095, -0.178675, 0.682412, -0.551341, -0.543095, -0.033909, -0.118009, -0.075644, -0.151404, 0.124487, -0.130021, -0.026282, 0.083725, 0.099616, 0.10209, 0.104257, 0.102201, 0.080101, 0.096352, 0.108318, 0.085364, 0.110568, 0.110088, 0.120085, 0.4201, 0.094115, 0.117076, 0.125049]"
CC1CCCCN1S(=O)(=O)c1ccsc1CN,"[-0.406222, 0.198233, -0.177057, -0.114763, -0.147192, -0.001545, -0.339464, 1.138072, -0.572416, -0.589935, -0.195054, -0.115137, -0.20007, 0.083738, 0.029119, 0.036613, -0.656444, 0.113732, 0.120622, 0.113821, 0.038802, 0.076273, 0.089657, 0.068856, 0.067989, 0.083668, 0.075184, 0.055564, 0.085147, 0.122879, 0.156175, 0.090773, 0.081338, 0.299018, 0.290027]"
Clc1ccc(-c2cnnn2-c2nonc2-n2cccc2)cc1,"[-0.129006, 0.162343, -0.146247, -0.088451, 0.020665, 0.09016, -0.112602, -0.183785, -0.110289, 0.02718, 0.147992, -0.194475, 0.104146, -0.235003, 0.183505, -0.002871, -0.061674, -0.17008, -0.163439, -0.074915, -0.10086, -0.14862, 0.132435, 0.116329, 0.157991, 0.128802, 0.138495, 0.134368, 0.12481, 0.119046, 0.134051]"
CN(C)CCCNc1c2c(nc3ccccc13)CCSC2,"[-0.233826, -0.127579, -0.228153, -0.022961, -0.186226, 0.023924, -0.383529, 0.177153, -0.093631, 0.241799, -0.460802, 0.219754, -0.163618, -0.086391, -0.106721, -0.129975, -0.070071, -0.187898, -0.132244, -0.142872, -0.155208, 0.095503, 0.099467, 0.074449, 0.099583, 0.075972, 0.092259, 0.064465, 0.041159, 0.087402, 0.075772, 0.062349, 0.06283, 0.269049, 0.116038, 0.106009, 0.105461, 0.099014, 0.100552, 0.098637, 0.099226, 0.114612, 0.096449, 0.112815]"
O=C(O)C[C@]12OC(=O)C[C@H]1O[C@@H]1Cc3c(O)cc(O)cc3O[C@H]21,"[-0.578655, 0.706611, -0.52327, -0.362131, 0.21216, -0.319132, 0.637206, -0.53542, -0.358921, 0.145406, -0.323155, 0.153979, -0.181045, -0.166112, 0.321741, -0.482663, -0.42314, 0.374643, -0.503518, -0.4162, 0.254444, -0.236154, 0.060499, 0.419415, 0.157977, 0.132666, 0.150625, 0.159515, 0.069789, 0.049958, 0.109253, 0.094036, 0.401212, 0.149735, 0.411487, 0.145877, 0.091282]"
O=C1OC(CCCC)(C)OC(=O)C1=Cc1ccc(N(C)C)cc1,"[-0.500683, 0.610614, -0.363455, 0.510465, -0.251453, -0.114979, -0.073435, -0.33129, -0.47412, -0.346143, 0.60088, -0.527284, -0.286278, 0.014777, 0.035911, -0.072962, -0.220327, 0.201678, -0.06296, -0.22399, -0.22569, -0.212752, -0.10923, 0.105136, 0.106862, 0.076167, 0.070236, 0.065976, 0.063605, 0.096376, 0.098214, 0.099985, 0.149637, 0.136843, 0.146787, 0.117858, 0.116295, 0.116976, 0.114904, 0.103791, 0.096179, 0.106405, 0.09571, 0.114668, 0.111259, 0.112834]"
Cc1ccc2c(c1)N(S(C)(=O)=O)C(CC(=O)O)C(=O)N2,"[-0.370472, 0.159157, -0.164883, -0.183474, 0.137519, 0.113079, -0.220504, -0.339542, 1.216693, -0.524685, -0.565975, -0.549317, 0.044539, -0.34624, 0.6893, -0.559975, -0.548375, 0.519229, -0.533831, -0.383356, 0.12048, 0.119168, 0.117603, 0.11385, 0.126319, 0.127014, 0.196976, 0.188416, 0.190514, 0.102253, 0.138328, 0.142596, 0.382465, 0.345132]"
Cc1ccc(N2CN(C)S(=O)(=O)N(C)C2)cc1,"[-0.375987, 0.147345, -0.153427, -0.184173, 0.164787, -0.245353, 0.096096, -0.318503, -0.203373, 1.197551, -0.567259, -0.573608, -0.304713, -0.202713, 0.084216, -0.183361, -0.151432, 0.115389, 0.115784, 0.115574, 0.108585, 0.115979, 0.073959, 0.068059, 0.096953, 0.122496, 0.120023, 0.095104, 0.120587, 0.123771, 0.065782, 0.088642, 0.119214, 0.108006]"
s1c(=N)n(CC=C)c(-c2ccc([N+]([O-])=O)cc2)c1,"[-0.023001, 0.363717, -0.719962, -0.130403, -0.008036, -0.060772, -0.302272, 0.120099, 0.074452, -0.114155, -0.105636, 0.051342, 0.582455, -0.390579, -0.390212, -0.102492, -0.111412, -0.299719, 0.331628, 0.098712, 0.076832, 0.088172, 0.13374, 0.136915, 0.132759, 0.134637, 0.134436, 0.124828, 0.173927]"
Clc1cc(C2N(C)C(NC(=O)OC)=NC2)ccc1,"[-0.145638, 0.1657, -0.2218, 0.077458, 0.064174, -0.190652, -0.206769, 0.47624, -0.516132, 0.723615, -0.564957, -0.287661, -0.1214, -0.527024, -0.013081, -0.15048, -0.064517, -0.175275, 0.131284, 0.064225, 0.099142, 0.101264, 0.109962, 0.342238, 0.10258, 0.103656, 0.112735, 0.080254, 0.087298, 0.108345, 0.109242, 0.125975]"
Oc1cccnc1-c1cccc(Br)n1,"[-0.476505, 0.257154, -0.201468, -0.110462, 0.05042, -0.329605, 0.064442, 0.227689, -0.173731, -0.010828, -0.182984, 0.267645, -0.143342, -0.369002, 0.403767, 0.134791, 0.120117, 0.089385, 0.12894, 0.116043, 0.137534]"
Cc1cc(-c2ccc3c(c2)OCO3)[nH]c(=O)c1CN,"[-0.375311, 0.197332, -0.324456, 0.230817, 0.012126, -0.140322, -0.195057, 0.1576, 0.166203, -0.239655, -0.251476, 0.220186, -0.250893, -0.363409, 0.510227, -0.602916, -0.172526, 0.064807, -0.688035, 0.130148, 0.119641, 0.128607, 0.130232, 0.114255, 0.142755, 0.144434, 0.077578, 0.07879, 0.314321, 0.059607, 0.043655, 0.281549, 0.279188]"
Cc1nc(=O)n(C2CCCC2)c(C)c1C(C)C(=O)O,"[-0.407765, 0.351799, -0.537339, 0.620886, -0.59877, -0.177239, 0.133418, -0.179228, -0.122228, -0.114086, -0.188856, 0.278995, -0.409947, -0.188409, -0.087785, -0.362104, 0.639536, -0.524866, -0.544084, 0.142398, 0.137314, 0.134481, 0.079968, 0.080023, 0.083111, 0.061719, 0.072181, 0.070775, 0.069207, 0.088937, 0.084019, 0.145191, 0.142844, 0.144574, 0.105882, 0.114696, 0.134261, 0.113157, 0.413333]"
O=C1C[C@@H]([C@@H]2N=C(OC)[C@@H](C(C)C)N=C2OC)CC1,"[-0.516243, 0.539811, -0.296886, 0.021232, 0.037319, -0.475003, 0.366297, -0.213539, -0.128275, 0.034443, 0.097694, -0.358045, -0.369127, -0.475048, 0.359531, -0.205374, -0.129342, -0.152985, -0.267978, 0.120571, 0.124943, 0.061849, 0.080234, 0.096364, 0.105677, 0.099758, 0.082683, 0.05434, 0.105137, 0.104037, 0.099964, 0.103051, 0.103191, 0.105732, 0.100058, 0.104706, 0.096332, 0.074648, 0.076951, 0.117227, 0.114065]"
COc1nc(C)n(Cc2ccccc2)c1CC(=O)O,"[-0.117435, -0.217653, 0.260925, -0.559537, 0.340099, -0.408045, -0.0782, -0.062244, 0.075342, -0.142189, -0.091423, -0.110946, -0.092757, -0.155314, -0.049276, -0.302004, 0.706946, -0.561778, -0.548819, 0.096078, 0.095842, 0.103053, 0.146693, 0.128277, 0.132703, 0.092765, 0.102135, 0.101969, 0.105619, 0.104452, 0.10481, 0.108563, 0.128536, 0.143821, 0.418992]"
S(=O)(=O)(OCc1cc2c(cc1)C(=O)C=CC2=O)c1ccc(C)cc1,"[1.190465, -0.575187, -0.566455, -0.370581, 0.048864, 0.096052, -0.136254, -0.045628, -0.061611, -0.070918, -0.118805, 0.42704, -0.445505, -0.147037, -0.149786, 0.434863, -0.444722, -0.129638, -0.06523, -0.154413, 0.193453, -0.384347, -0.151055, -0.067072, 0.085267, 0.089606, 0.12305, 0.116345, 0.122015, 0.141136, 0.140852, 0.125069, 0.122413, 0.130437, 0.125058, 0.125605, 0.121881, 0.124771]"
Nc1c(Nc2ccccc2)c2ccccc2oc1=O,"[-0.644139, -0.052168, 0.190565, -0.349142, 0.220458, -0.191282, -0.083853, -0.11539, -0.0796, -0.180468, -0.103844, -0.088607, -0.126816, -0.059879, -0.207916, 0.255442, -0.257808, 0.505318, -0.558759, 0.30057, 0.307251, 0.289271, 0.12509, 0.107847, 0.10455, 0.109133, 0.118682, 0.103502, 0.112364, 0.109747, 0.139882]"
CC(C)c1nc(C2COC(=O)N2)n(-c2ccccn2)n1,"[-0.357136, 0.063082, -0.354155, 0.317293, -0.498944, 0.219024, 0.089015, 0.027051, -0.304813, 0.720991, -0.596876, -0.484952, 0.033752, 0.293511, -0.209006, -0.014775, -0.145405, 0.111288, -0.365642, -0.353564, 0.10722, 0.109864, 0.109708, 0.075164, 0.108535, 0.109415, 0.112184, 0.074003, 0.090517, 0.092358, 0.340748, 0.133242, 0.121489, 0.125822, 0.099991]"
CCNC(C)(CSc1nccc(C)n1)C(=O)O,"[-0.359085, 0.068672, -0.458322, 0.174837, -0.387926, -0.204136, -0.076944, 0.353373, -0.414466, 0.164137, -0.282411, 0.379552, -0.408048, -0.428349, 0.592628, -0.548313, -0.515529, 0.103449, 0.101222, 0.099561, 0.064971, 0.051604, 0.246891, 0.128825, 0.125908, 0.128836, 0.123869, 0.119494, 0.095625, 0.137948, 0.135943, 0.133355, 0.135724, 0.417105]"
COC(=O)c1nscc1NC(=O)c1nc(Cl)ccc1Cl,"[-0.130321, -0.220745, 0.564306, -0.500165, 0.021721, -0.339882, 0.285275, -0.288008, 0.192086, -0.389315, 0.520201, -0.512039, 0.078847, -0.344574, 0.296915, -0.111458, -0.167329, -0.065179, 0.067248, -0.068306, 0.110725, 0.109289, 0.118307, 0.158819, 0.319788, 0.150321, 0.143475]"
O=C(O)CCCCCC(=O)c1cc(F)c(F)c(F)c1F,"[-0.608256, 0.71701, -0.569052, -0.282772, -0.106453, -0.126505, -0.114952, -0.262456, 0.493186, -0.482797, -0.119588, -0.199476, 0.190603, -0.125262, 0.098536, -0.095355, 0.090224, -0.096302, 0.169056, -0.115225, 0.439425, 0.125849, 0.114246, 0.071385, 0.081311, 0.069229, 0.083784, 0.085693, 0.075039, 0.126788, 0.111873, 0.161215]"
COC(=O)CCC(C#N)(c1ccccc1)c1cccc(F)c1C#N,"[-0.125791, -0.260159, 0.634014, -0.530741, -0.286476, -0.157013, 0.046643, 0.266502, -0.419376, 0.040533, -0.134126, -0.083965, -0.097537, -0.088141, -0.126557, 0.068381, -0.146827, -0.014805, -0.2227, 0.300501, -0.137409, -0.119507, 0.280568, -0.407801, 0.10196, 0.11214, 0.102779, 0.131749, 0.127724, 0.104795, 0.102607, 0.112826, 0.111001, 0.108543, 0.110865, 0.107836, 0.114468, 0.119484, 0.153011]"
C1=CC2(CCCN(Cc3cnn4cccnc34)CC2)Oc2ccccc21,"[-0.125872, -0.199979, 0.305715, -0.216033, -0.128515, -0.027612, -0.193682, -0.033743, -0.115766, -0.006622, -0.349343, 0.146377, 0.039511, -0.228433, 0.124949, -0.369339, 0.204008, -0.013787, -0.22924, -0.277121, 0.242499, -0.228744, -0.08125, -0.145712, -0.127987, -0.022978, 0.113188, 0.121757, 0.095155, 0.080326, 0.082186, 0.077103, 0.043027, 0.060722, 0.0564, 0.076156, 0.131886, 0.134127, 0.14136, 0.09584, 0.069763, 0.049889, 0.090409, 0.0941, 0.130228, 0.104018, 0.102155, 0.108902]"
CCOc1ccc(C(C)N(C)C(=O)c2nnc3n2CCCC3)cc1,"[-0.376612, 0.117102, -0.26772, 0.267758, -0.219506, -0.118742, 0.010586, 0.126471, -0.382716, -0.129463, -0.208151, 0.421044, -0.56598, 0.101746, -0.244849, -0.341616, 0.277049, -0.04363, -0.021142, -0.15748, -0.117638, -0.204003, -0.102271, -0.240139, 0.119128, 0.109864, 0.119233, 0.069923, 0.053371, 0.126023, 0.104419, 0.074327, 0.120058, 0.121852, 0.110534, 0.103705, 0.10863, 0.100815, 0.086274, 0.098119, 0.083642, 0.093463, 0.079499, 0.083631, 0.115584, 0.10854, 0.107421, 0.12185]"
O=CNc1ccc(-c2cc3n(C)c4c(N)ncnc4c3cc2)cc1,"[-0.518785, 0.441678, -0.389478, 0.227704, -0.204909, -0.11418, 0.037226, 0.087272, -0.244138, 0.132923, -0.018545, -0.212654, -0.078462, 0.40602, -0.664366, -0.485879, 0.244035, -0.429604, 0.159737, -0.074319, -0.081581, -0.179392, -0.114764, -0.202167, 0.060647, 0.323269, 0.118579, 0.113794, 0.119389, 0.113896, 0.124487, 0.103562, 0.336093, 0.329124, 0.076056, 0.11496, 0.110738, 0.108844, 0.123191]"
S=C(N/C=C1\C(=O)OC(C)=CC1=O)C(=S)N,"[-0.298778, 0.213037, -0.234926, 0.196865, -0.294137, 0.596975, -0.504098, -0.264242, 0.405921, -0.426671, -0.430424, 0.471949, -0.508553, 0.297508, -0.41047, -0.549479, 0.297016, 0.112534, 0.147936, 0.150661, 0.149337, 0.17106, 0.365333, 0.345645]"
CCCCn1c(N)c(C(=O)Nc2nccs2)c(=O)n(C)c1=O,"[-0.323929, -0.070624, -0.16329, -0.021179, -0.214688, 0.460039, -0.621804, -0.453078, 0.570652, -0.533605, -0.406864, 0.325124, -0.428207, 0.04369, -0.263763, 0.038712, 0.517356, -0.521691, -0.204624, -0.196938, 0.588268, -0.550007, 0.098982, 0.101081, 0.099363, 0.071296, 0.064394, 0.089404, 0.075408, 0.105264, 0.077427, 0.351848, 0.347825, 0.319123, 0.109302, 0.159669, 0.124211, 0.115383, 0.12047]"
O=P(O)(CCc1ccccn1)CN1CCOCC1,"[-0.794765, 1.144454, -0.658361, -0.40466, -0.151245, 0.271326, -0.205507, -0.037677, -0.163932, 0.086211, -0.365954, -0.309543, -0.1437, -0.076455, 0.043571, -0.28896, 0.044702, -0.077991, 0.426583, 0.120686, 0.137147, 0.100674, 0.097466, 0.122614, 0.110479, 0.117661, 0.084298, 0.1282, 0.125262, 0.065424, 0.076799, 0.068155, 0.042594, 0.042992, 0.068132, 0.06739, 0.08593]"
Cc1oc(-c2ccccc2)nc1-c1c(-c2ccccc2)ncn1CCO,"[-0.399106, 0.231344, -0.216016, 0.340013, -0.00838, -0.108108, -0.094707, -0.091594, -0.093836, -0.115787, -0.441546, 0.022873, 0.003874, 0.081899, 0.060891, -0.133225, -0.096171, -0.108123, -0.097433, -0.12855, -0.446117, 0.079399, 0.002326, -0.072452, 0.096234, -0.538885, 0.12735, 0.144964, 0.138895, 0.1111, 0.109926, 0.103463, 0.109792, 0.114287, 0.102608, 0.103886, 0.101876, 0.104038, 0.111799, 0.115823, 0.080822, 0.09232, 0.074024, 0.048807, 0.375405]"
O=C1c2c(O)c(C#CC)c(C#CC)c(O)c2C(=O)c2c1cccc2,"[-0.444022, 0.403285, -0.150536, 0.270924, -0.433488, 0.015158, -0.204531, 0.034896, -0.305367, 0.035494, -0.175248, 0.020418, -0.297983, 0.286506, -0.462122, -0.186327, 0.407044, -0.46447, -0.042675, -0.041975, -0.092855, -0.072724, -0.080553, -0.090626, 0.378435, 0.144525, 0.144102, 0.144081, 0.141398, 0.136616, 0.141531, 0.383924, 0.116116, 0.113327, 0.113231, 0.114494]"
CC1Cc2c(NC(=O)c3cccn(C)c3=O)nn(C)c2NC1=O,"[-0.349003, -0.045935, -0.12761, -0.222113, 0.282917, -0.413614, 0.552155, -0.554247, -0.229913, 0.005529, -0.215083, 0.048344, 0.004005, -0.232615, 0.454697, -0.560939, -0.418708, 0.125899, -0.236376, 0.189023, -0.422293, 0.561379, -0.551282, 0.112808, 0.111331, 0.110593, 0.096026, 0.096629, 0.086081, 0.29663, 0.128433, 0.132234, 0.113275, 0.128551, 0.122893, 0.124359, 0.112279, 0.115018, 0.1421, 0.326541]"
CN1CCc2c(c(C3(c4ccccc4)CC3)nn2CC(=O)O)C1,"[-0.227354, -0.191412, -0.020079, -0.211658, 0.085564, -0.148567, 0.101012, 0.079039, 0.070504, -0.142193, -0.098008, -0.114326, -0.099613, -0.139677, -0.246373, -0.250248, -0.376707, 0.115554, -0.190857, 0.68067, -0.536199, -0.544879, -0.034766, 0.098027, 0.075522, 0.101126, 0.070509, 0.071226, 0.105478, 0.088458, 0.1072, 0.100673, 0.101164, 0.100426, 0.105232, 0.120222, 0.116961, 0.115317, 0.121309, 0.140177, 0.133766, 0.423834, 0.077295, 0.06665]"
CC(C)(C)OC(=O)C(N)(CC(=O)O)c1ccccc1Cl,"[-0.439081, 0.450909, -0.417919, -0.437382, -0.315227, 0.525801, -0.514361, 0.171307, -0.655931, -0.364967, 0.692639, -0.575464, -0.535833, -0.028009, -0.103241, -0.090892, -0.075469, -0.158692, 0.103453, -0.088857, 0.116932, 0.127361, 0.132142, 0.123251, 0.124858, 0.123587, 0.131063, 0.128746, 0.12593, 0.304468, 0.307413, 0.136814, 0.150882, 0.354206, 0.112397, 0.111086, 0.114742, 0.131338]"
Cc1ccc2c(c1)c(=O)c(C)c1n2C(=O)c2ccccc2-1,"[-0.377185, 0.15057, -0.119505, -0.180995, 0.184683, -0.115621, -0.151311, 0.373969, -0.488742, -0.025434, -0.347283, 0.097146, -0.175256, 0.495688, -0.464564, -0.095275, -0.067478, -0.090637, -0.066956, -0.112514, 0.026923, 0.122412, 0.120886, 0.118601, 0.112307, 0.128324, 0.118128, 0.126607, 0.122482, 0.122159, 0.119555, 0.113115, 0.11064, 0.114563]"
CC1=C(C#N)C(C(F)(F)F)(C(F)(F)F)N=C(c2ccco2)N1,"[-0.422757, 0.359461, -0.21066, 0.295703, -0.492963, -0.084784, 0.725053, -0.232049, -0.237799, -0.2254, 0.726469, -0.237753, -0.232199, -0.225489, -0.446144, 0.361275, 0.086417, -0.180077, -0.194111, 0.072838, -0.12622, -0.368897, 0.152476, 0.163793, 0.16415, 0.17098, 0.158196, 0.131472, 0.34902]"
c1ccc(C2N=C(N3CCCCC3)NC3=C2CCc2ccccc23)cc1,"[-0.118637, -0.100616, -0.134783, 0.061144, 0.120022, -0.555719, 0.464817, -0.255666, -0.015413, -0.144956, -0.121208, -0.144482, -0.007285, -0.441583, 0.122165, -0.077402, -0.142289, -0.168088, 0.081806, -0.164057, -0.103251, -0.116069, -0.14149, -0.012924, -0.156691, -0.101681, 0.107183, 0.106001, 0.105469, 0.057174, 0.079566, 0.063139, 0.083312, 0.074075, 0.06745, 0.067715, 0.08462, 0.072822, 0.048599, 0.064467, 0.293325, 0.090666, 0.077064, 0.093609, 0.086891, 0.111748, 0.105415, 0.110369, 0.108517, 0.108065, 0.107074]"
CC(=O)c1cnc(-c2ncco2)n1Cc1ccccc1,"[-0.462898, 0.497083, -0.478953, -0.051333, -0.006706, -0.384522, 0.166162, 0.296834, -0.377116, -0.046297, 0.009374, -0.166092, -0.011018, -0.078463, 0.070796, -0.13961, -0.08049, -0.102087, -0.09026, -0.151578, 0.139086, 0.144575, 0.153164, 0.133016, 0.141098, 0.135774, 0.09527, 0.108441, 0.107423, 0.106312, 0.106643, 0.106681, 0.10969]"
COc1ccc(-c2cc(/C=C3\CN4CCC3CC4)on2)cc1OC,"[-0.13764, -0.181725, 0.160785, -0.220895, -0.119959, 0.032934, 0.177586, -0.353195, 0.269671, -0.300221, 0.115297, -0.085499, -0.243277, -0.027125, -0.176749, -0.009113, -0.173594, -0.026381, -0.065058, -0.284366, -0.213448, 0.145497, -0.227287, -0.130512, 0.101079, 0.112833, 0.100502, 0.119288, 0.113779, 0.16377, 0.128834, 0.092043, 0.090551, 0.068259, 0.066744, 0.076111, 0.077066, 0.067122, 0.074416, 0.076862, 0.068975, 0.06478, 0.133162, 0.086412, 0.088246, 0.103438]"
O=c1oc2c(ccc(OC/C=C(/C3=COC(C)(C)C3=O)C)c2)cc1,"[-0.542314, 0.60694, -0.25778, 0.280378, -0.06649, -0.070098, -0.262515, 0.30253, -0.232137, 0.08639, -0.235799, 0.145452, -0.209412, 0.130785, -0.228479, 0.27699, -0.409746, -0.409673, 0.352241, -0.456351, -0.36581, -0.335781, -0.016069, -0.302112, 0.114993, 0.12562, 0.073026, 0.069003, 0.108515, 0.123795, 0.131348, 0.135786, 0.129055, 0.135889, 0.129075, 0.132546, 0.12734, 0.123639, 0.114712, 0.161552, 0.128089, 0.154877]"
COc1ccccc1C(C)(C)CNC(=O)C(C)(C)C#N,"[-0.138488, -0.178235, 0.215321, -0.242209, -0.078363, -0.136259, -0.13361, -0.054497, 0.192316, -0.387598, -0.392446, -0.023081, -0.394671, 0.512765, -0.548582, 0.086951, -0.377715, -0.376252, 0.295374, -0.45411, 0.095921, 0.109007, 0.098918, 0.116231, 0.106104, 0.103025, 0.10705, 0.112312, 0.117447, 0.103021, 0.114564, 0.115669, 0.101609, 0.071276, 0.080629, 0.27187, 0.134847, 0.126432, 0.134187, 0.133856, 0.125932, 0.133482]"
Clc1nc(N)nc(NCC2(CO)CCC2)c1CO,"[-0.106465, 0.312843, -0.544571, 0.627577, -0.672888, -0.57448, 0.418461, -0.402551, -0.049957, 0.083238, 0.06525, -0.533865, -0.195637, -0.131287, -0.190694, -0.245974, 0.106889, -0.535686, 0.353699, 0.353942, 0.276242, 0.086602, 0.075105, 0.035828, 0.067787, 0.361074, 0.076284, 0.077438, 0.070715, 0.07749, 0.080244, 0.08241, 0.083624, 0.048528, 0.362785]"
o1c2cc(c1)CC[C@@H](C(C)C)/C=C\[C@](O)(C)CC[C@@H](O)[C@](O)(C)C2,"[-0.159549, 0.254313, -0.34149, 0.048804, -0.066868, -0.144367, -0.146928, -0.008082, 0.101615, -0.36499, -0.368214, -0.100776, -0.178569, 0.400271, -0.598259, -0.430167, -0.22823, -0.173804, 0.184811, -0.550424, 0.329255, -0.609318, -0.430492, -0.298405, 0.150932, 0.118703, 0.083245, 0.07854, 0.068539, 0.066105, 0.057106, 0.042567, 0.102616, 0.099375, 0.101312, 0.102702, 0.105458, 0.103822, 0.086553, 0.095955, 0.374223, 0.110964, 0.119658, 0.120062, 0.075369, 0.08707, 0.089958, 0.065326, 0.035217, 0.366147, 0.389629, 0.122961, 0.11681, 0.122774, 0.113727, 0.106439]"
CCCN1CCOC(c2cc(O)ccc2Br)C1,"[-0.324571, -0.094877, -0.025296, -0.203311, -0.07629, 0.044623, -0.294064, 0.153654, 0.038139, -0.294171, 0.335218, -0.500059, -0.209731, -0.115091, 0.046426, -0.143253, -0.111369, 0.100193, 0.097026, 0.093721, 0.071094, 0.066534, 0.063311, 0.040251, 0.053465, 0.078928, 0.077384, 0.050594, 0.043922, 0.134107, 0.399962, 0.139462, 0.12096, 0.058617, 0.084492]"
CN(C)CCOC(=O)[C@@]12CC[C@@H]3C[C@@H](C[C@@H](C3)C1)C2,"[-0.227392, -0.138086, -0.230983, -0.074417, 0.05155, -0.28546, 0.561256, -0.534709, 0.029073, -0.160548, -0.147249, 0.054486, -0.184082, 0.051525, -0.193269, 0.049957, -0.196609, -0.191907, -0.20533, 0.100148, 0.076616, 0.098565, 0.098507, 0.076631, 0.097387, 0.060314, 0.078557, 0.077903, 0.068123, 0.074776, 0.073963, 0.067602, 0.064074, 0.037639, 0.074944, 0.066653, 0.045299, 0.071691, 0.069432, 0.045154, 0.067426, 0.064092, 0.082674, 0.079023, 0.077225, 0.077775]"
O=c1[nH]c2c(-c3ccccn3)nsc2c(=O)n1CC1CCCO1,"[-0.573815, 0.635013, -0.389365, 0.187883, 0.115519, 0.195496, -0.148639, -0.036208, -0.138107, 0.097876, -0.33443, -0.351909, 0.252479, -0.249714, 0.515494, -0.519308, -0.220545, -0.090174, 0.185359, -0.190033, -0.154651, 0.065681, -0.321972, 0.310604, 0.129695, 0.120807, 0.124637, 0.090931, 0.097918, 0.103706, 0.049319, 0.087017, 0.090403, 0.080396, 0.078019, 0.046701, 0.057917]"
CN(C)c1cc(C#Cc2ccccc2)cc2nonc12,"[-0.230543, -0.009019, -0.22977, 0.142566, -0.286089, 0.185691, -0.125931, -0.109311, 0.128835, -0.132862, -0.095068, -0.094297, -0.093594, -0.131505, -0.246417, 0.155709, -0.245809, 0.08027, -0.201318, 0.065604, 0.10144, 0.117561, 0.101432, 0.100654, 0.118895, 0.108431, 0.123788, 0.117513, 0.11055, 0.107742, 0.109251, 0.114573, 0.141027]"
S=c1sc2c(=O)[nH]c(N)nc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"[-0.422746, 0.175432, 0.088628, -0.30816, 0.571514, -0.597213, -0.461214, 0.63392, -0.669905, -0.564846, 0.360341, -0.122698, 0.244622, -0.339019, 0.129247, 0.07047, -0.575867, 0.127845, -0.567731, 0.114468, -0.549557, 0.368504, 0.384338, 0.372414, 0.067048, 0.066126, 0.052169, 0.061245, 0.385007, 0.048395, 0.387718, 0.081221, 0.388283]"
CCc1cccc(C)c1NS(=O)(=O)CC(C)CO,"[-0.322379, -0.114578, 0.029987, -0.159739, -0.098139, -0.166587, 0.083598, -0.364162, 0.103026, -0.550715, 1.234509, -0.616957, -0.585962, -0.356599, 0.073445, -0.367831, 0.09071, -0.548083, 0.106724, 0.106698, 0.103979, 0.084568, 0.076654, 0.108545, 0.104684, 0.110299, 0.122015, 0.11832, 0.119842, 0.312539, 0.154242, 0.125293, 0.073146, 0.11418, 0.10898, 0.115876, 0.043849, 0.051199, 0.374823]"
CN(C)C(=N)c1nn[nH]c1SCc1ccccc1,"[-0.229391, -0.088439, -0.213376, 0.380485, -0.709165, -0.02029, -0.238505, -0.103501, -0.155644, 0.063735, -0.045773, -0.182696, 0.096954, -0.136592, -0.082585, -0.098008, -0.084024, -0.166744, 0.110937, 0.087421, 0.109313, 0.101171, 0.095625, 0.110019, 0.303679, 0.304965, 0.111739, 0.139168, 0.107084, 0.108631, 0.107248, 0.10782, 0.108735]"
C=CC[n+]1c(C)csc1Nc1ccc(C(=O)O)cc1,"[-0.300785, -0.07659, -0.016814, -0.091852, 0.242916, -0.399054, -0.299971, 0.153157, 0.274345, -0.348757, 0.217974, -0.165962, -0.056881, -0.052821, 0.644476, -0.549265, -0.547108, -0.060979, -0.173313, 0.137856, 0.151571, 0.121567, 0.122154, 0.1094, 0.146224, 0.14687, 0.160396, 0.202712, 0.328135, 0.142642, 0.129743, 0.439931, 0.132312, 0.135769]"
Cc1cccc(NS(=O)(=O)c2cn(C(C)C)c3ncccc23)c1,"[-0.374977, 0.183226, -0.208035, -0.066987, -0.229992, 0.279984, -0.544294, 1.197544, -0.574755, -0.578791, -0.273142, -0.001257, -0.049895, 0.224333, -0.394916, -0.392148, 0.255241, -0.367875, 0.092084, -0.167695, -0.064554, -0.018658, -0.285036, 0.118277, 0.116369, 0.11948, 0.104623, 0.102448, 0.103965, 0.323381, 0.143626, 0.059076, 0.118491, 0.123948, 0.118052, 0.124136, 0.117023, 0.116715, 0.085812, 0.121906, 0.120367, 0.122899]"
CCn1c(-c2ccccc2)cc(SC)c(C#N)c1=O,"[-0.344999, 0.020109, -0.098442, 0.211749, 0.024704, -0.130906, -0.088843, -0.092929, -0.087637, -0.12621, -0.299326, 0.108543, 0.023781, -0.356581, -0.200098, 0.300267, -0.452705, 0.470857, -0.547773, 0.120933, 0.119657, 0.101584, 0.075914, 0.097091, 0.119718, 0.110962, 0.109445, 0.111249, 0.115992, 0.134294, 0.143052, 0.164639, 0.141907]"
Cn1c(C(C)(C)C)ccc(C(N)c2cccs2)c1=O,"[-0.225555, -0.044164, 0.144561, 0.218949, -0.383947, -0.380746, -0.387836, -0.262059, -0.054551, -0.12431, 0.173, -0.702569, -0.02749, -0.174282, -0.116859, -0.200926, 0.034448, 0.434346, -0.576707, 0.125341, 0.112435, 0.115603, 0.107919, 0.115848, 0.115084, 0.112721, 0.116007, 0.110619, 0.119113, 0.115549, 0.109253, 0.12028, 0.113305, 0.079524, 0.275354, 0.293647, 0.129189, 0.122483, 0.147421]"
CC(C)c1cc(N2CCNCC2)n2c(nc3ccccc23)c1C#N,"[-0.362869, 0.091905, -0.363912, 0.131871, -0.348786, 0.309923, -0.186397, -0.054546, -0.016442, -0.42207, -0.012667, -0.057422, -0.099572, 0.298526, -0.492715, 0.169793, -0.16459, -0.09715, -0.11185, -0.164084, 0.079813, -0.142419, 0.308402, -0.459062, 0.113396, 0.108274, 0.114377, 0.060195, 0.107389, 0.11436, 0.1139, 0.136666, 0.075386, 0.086522, 0.068131, 0.082006, 0.225654, 0.06965, 0.075465, 0.084662, 0.07802, 0.12801, 0.107107, 0.107101, 0.11005]"
CC(O)CC#CCN1CCCC(c2cccnc2)C1,"[-0.418119, 0.309654, -0.590556, -0.165707, -0.09906, -0.152985, 0.009153, -0.224796, -0.022779, -0.143077, -0.150764, -0.020275, 0.033262, -0.090952, -0.142543, 0.080771, -0.346976, 0.035167, -0.048564, 0.11792, 0.122767, 0.110262, 0.047228, 0.381317, 0.111245, 0.104039, 0.090857, 0.089952, 0.05304, 0.070881, 0.075835, 0.064489, 0.07585, 0.071014, 0.066205, 0.098866, 0.117351, 0.082732, 0.088233, 0.064232, 0.04483]"
CC(C)c1c(Cn2ccnc2)c2ccccc2n1CCC(=O)O,"[-0.358173, 0.082535, -0.352205, 0.090009, -0.139873, -0.034316, 0.022633, -0.15098, -0.047715, -0.425549, 0.089087, -0.031462, -0.135883, -0.125673, -0.109903, -0.194581, 0.112432, -0.09224, 0.000341, -0.335217, 0.698551, -0.53246, -0.551189, 0.107505, 0.10261, 0.113301, 0.060459, 0.109277, 0.110694, 0.10424, 0.084898, 0.089684, 0.128495, 0.11397, 0.105245, 0.10464, 0.101358, 0.102421, 0.116165, 0.087561, 0.095097, 0.135513, 0.134315, 0.414386]"
CC1(CO)C(=O)CCC2(C)C3CCC4CC3(CCC12)CC4C(=O)O,"[-0.367954, -6e-06, 0.077889, -0.562005, 0.4728, -0.475426, -0.249498, -0.166102, 0.128137, -0.372681, -0.065865, -0.152423, -0.148775, 0.021536, -0.217655, 0.128394, -0.173858, -0.142942, -0.056236, -0.196609, -0.145731, 0.670699, -0.566411, -0.555745, 0.122323, 0.108036, 0.119326, 0.069563, 0.04176, 0.360474, 0.110586, 0.115923, 0.081015, 0.07997, 0.11324, 0.108438, 0.104136, 0.048835, 0.068723, 0.073159, 0.071533, 0.067143, 0.05792, 0.085826, 0.088556, 0.077304, 0.070401, 0.071056, 0.071799, 0.047514, 0.082982, 0.086409, 0.095843, 0.416676]"
CNC(c1cc(Cl)c(OC)c(OC)c1)C(C)C,"[-0.175657, -0.403168, 0.082773, 0.099454, -0.223955, 0.072283, -0.113951, 0.068898, -0.220074, -0.131589, 0.176802, -0.184983, -0.130987, -0.290074, 0.076, -0.36133, -0.36096, 0.092495, 0.094098, 0.067286, 0.232466, 0.034082, 0.11574, 0.089079, 0.105743, 0.088072, 0.110602, 0.098212, 0.099242, 0.11422, 0.055449, 0.100725, 0.105317, 0.10801, 0.10127, 0.103417, 0.104991]"
O=C(O)C(=O)Nc1cc2ccccc2cc1C(O)O,"[-0.508737, 0.569996, -0.511643, 0.447061, -0.511806, -0.391474, 0.186636, -0.238201, 0.085114, -0.147108, -0.090781, -0.098794, -0.141342, 0.063209, -0.140634, -0.09912, 0.451571, -0.58935, -0.587948, 0.431986, 0.308769, 0.127679, 0.115449, 0.107483, 0.10493, 0.112488, 0.118421, 0.033965, 0.396736, 0.395446]"
Cc1ccc(S(=O)(=O)C2CCCCC2C#N)cc1,"[-0.383877, 0.189996, -0.154378, -0.071095, -0.118245, 1.033182, -0.584016, -0.583265, -0.154721, -0.154701, -0.117314, -0.126274, -0.143929, -0.001249, 0.286146, -0.451441, -0.071586, -0.154804, 0.124135, 0.124004, 0.129158, 0.120633, 0.121692, 0.11388, 0.08847, 0.086503, 0.07627, 0.08189, 0.077214, 0.081719, 0.089234, 0.094128, 0.111048, 0.121547, 0.120046]"
CC(C)=CC[C@]1(CO)CCCN(C(=O)c2c(C)cc(C)[nH]c2=O)C1,"[-0.382093, 0.182405, -0.372097, -0.201876, -0.168966, 0.081444, 0.065617, -0.536696, -0.179423, -0.141517, -0.018595, -0.155699, 0.498455, -0.565891, -0.300797, 0.24727, -0.383095, -0.351754, 0.343274, -0.419728, -0.382219, 0.527516, -0.589233, -0.079673, 0.111919, 0.112803, 0.11163, 0.119447, 0.116311, 0.108824, 0.085684, 0.083688, 0.077797, 0.045526, 0.068794, 0.352067, 0.073854, 0.081078, 0.067202, 0.090532, 0.066295, 0.070624, 0.142001, 0.119199, 0.124755, 0.134055, 0.141573, 0.139825, 0.140974, 0.332602, 0.099169, 0.06514]"
c1ccc(Cc2c3ccccc3[s+]c3ccccc23)cc1,"[-0.099094, -0.07679, -0.156413, 0.105282, -0.242787, 0.165948, 0.004735, -0.081857, -0.073048, -0.006876, -0.13267, 0.058779, 0.171204, 0.055472, -0.131777, -0.009054, -0.070553, -0.082201, 0.007162, -0.15496, -0.079039, 0.112344, 0.109312, 0.098464, 0.125478, 0.128748, 0.119176, 0.128158, 0.132166, 0.13738, 0.136535, 0.131514, 0.128078, 0.113932, 0.115901, 0.111351]"
Cc1ccccc1-c1nsc(C(=O)O)c1C(=O)O,"[-0.371809, 0.137754, -0.165863, -0.082577, -0.109177, -0.100644, -0.049213, 0.232789, -0.359853, 0.277777, -0.144666, 0.657459, -0.51188, -0.521983, -0.162593, 0.669546, -0.491141, -0.534031, 0.122555, 0.122307, 0.118639, 0.111433, 0.106373, 0.109999, 0.114251, 0.386103, 0.438445]"
COc1cccc2c1OC(c1ccccc1F)NC2=O,"[-0.134151, -0.18884, 0.161072, -0.205879, -0.09843, -0.109982, -0.153445, 0.151108, -0.262249, 0.320156, -0.119935, -0.083345, -0.120659, -0.057406, -0.231354, 0.266875, -0.15347, -0.49482, 0.559744, -0.559332, 0.112328, 0.097861, 0.09903, 0.120231, 0.113902, 0.116952, 0.04007, 0.118022, 0.113232, 0.109579, 0.143731, 0.329406]"
CN(C/C=C/c1ccccc1)C/C=C/c1ccccc1,"[-0.223768, -0.183556, -0.028293, -0.099605, -0.166701, 0.102481, -0.145887, -0.094204, -0.110084, -0.09737, -0.152277, -0.037458, -0.110181, -0.162253, 0.106411, -0.14847, -0.097198, -0.111807, -0.09592, -0.153431, 0.077294, 0.098267, 0.100798, 0.056944, 0.080138, 0.098816, 0.103215, 0.10776, 0.102959, 0.101954, 0.103255, 0.107089, 0.072594, 0.074256, 0.093066, 0.109158, 0.104747, 0.103945, 0.102694, 0.102862, 0.107755]"
CC(C)(C)OC(=O)N1CCCC(CC(O)C(F)(F)F)C1,"[-0.436377, 0.455833, -0.420572, -0.435775, -0.360755, 0.670751, -0.599806, -0.237533, -0.017975, -0.148149, -0.161027, 0.019291, -0.207192, 0.064607, -0.52337, 0.701417, -0.236963, -0.258302, -0.254157, -0.051409, 0.127293, 0.122755, 0.120416, 0.118922, 0.12023, 0.120523, 0.127777, 0.121434, 0.123086, 0.058452, 0.081297, 0.079888, 0.075465, 0.077969, 0.074314, 0.05936, 0.105684, 0.092097, 0.082518, 0.392114, 0.088127, 0.067742]"
O=C([C@H]1C[C@H]2CCN(Cc3ccccn3)C[C@@H]2O1)N1CCCO1,"[-0.507673, 0.421065, 0.087175, -0.209321, -0.014235, -0.18385, -0.036047, -0.198662, -0.109056, 0.244842, -0.186982, -0.037398, -0.156816, 0.092723, -0.377383, -0.085043, 0.149711, -0.326143, -0.061458, -0.04076, -0.169707, 0.053369, -0.230189, 0.070585, 0.100505, 0.091904, 0.063437, 0.08603, 0.070913, 0.067976, 0.064492, 0.053951, 0.089583, 0.11428, 0.110617, 0.117455, 0.086386, 0.091563, 0.063802, 0.042194, 0.075132, 0.09814, 0.093054, 0.093588, 0.056427, 0.079827]"
CC1Sc2ccccc2N(C(C)(C)C(=O)O)C1=O,"[-0.34578, -0.05215, -0.09034, -0.015616, -0.123823, -0.104719, -0.09161, -0.168517, 0.149687, -0.239687, 0.207542, -0.402107, -0.403294, 0.616145, -0.549582, -0.531887, 0.493092, -0.503656, 0.123749, 0.127506, 0.116295, 0.129186, 0.117513, 0.1098, 0.109067, 0.118071, 0.138501, 0.126649, 0.136815, 0.129734, 0.129073, 0.12211, 0.422233]"
CCCC(C)C1(CC)C(=O)N=C(Nc2ccccc2)N=C1O,"[-0.329949, -0.072286, -0.165985, 0.071506, -0.37585, -0.131178, -0.091498, -0.335837, 0.56101, -0.561141, -0.693405, 0.603226, -0.365177, 0.226996, -0.183775, -0.088779, -0.119115, -0.088183, -0.197757, -0.588431, 0.546216, -0.432978, 0.097183, 0.099543, 0.099716, 0.065487, 0.065539, 0.078841, 0.07617, 0.056433, 0.107379, 0.113445, 0.113862, 0.085372, 0.083298, 0.104923, 0.104225, 0.101772, 0.331255, 0.126425, 0.115013, 0.111179, 0.113549, 0.133035, 0.428727]"
CNCC(=O)N=c1sc(S(N)(=O)=O)nn1C,"[-0.179041, -0.381134, -0.126785, 0.584273, -0.524017, -0.545573, 0.283451, 0.065508, -0.0689, 1.229585, -0.781984, -0.559532, -0.562605, -0.203075, 0.1604, -0.241951, 0.068217, 0.091479, 0.094201, 0.24032, 0.09784, 0.104917, 0.374332, 0.372375, 0.132564, 0.144905, 0.13023]"
Cc1cn(-c2ccccc2Cl)nc1NCc1ccn(C)c1,"[-0.335058, -0.024229, -0.156195, 0.137341, 0.088417, -0.159037, -0.090837, -0.092111, -0.14996, 0.088064, -0.10461, -0.414347, 0.254661, -0.419277, 0.004022, -0.01476, -0.272096, -0.118126, 0.079723, -0.221749, -0.154569, 0.110298, 0.119312, 0.118682, 0.135151, 0.122223, 0.11141, 0.112657, 0.130021, 0.274794, 0.077613, 0.071611, 0.126712, 0.113457, 0.119892, 0.103241, 0.117487, 0.110172]"
CCOC(=O)C(C)Sc1nc2ccccc2c(=O)n1OC,"[-0.358718, 0.121157, -0.291078, 0.573708, -0.513006, -0.059044, -0.338948, -0.074255, 0.269214, -0.440989, 0.238625, -0.162535, -0.060704, -0.10934, -0.072787, -0.136644, 0.453572, -0.510683, -0.018801, -0.119658, -0.162969, 0.12089, 0.117514, 0.106859, 0.070431, 0.064917, 0.11845, 0.123923, 0.120855, 0.131111, 0.124408, 0.111183, 0.113802, 0.116737, 0.095702, 0.109688, 0.127414]"
Cn1ccn2nc(-c3ccc(F)cc3)c(CO)c2c1=O,"[-0.226755, -0.033292, -0.056441, -0.140321, 0.215079, -0.341848, 0.098336, 0.016745, -0.072856, -0.235155, 0.30195, -0.168038, -0.237953, -0.092272, -0.09905, 0.111382, -0.532976, -0.076449, 0.443455, -0.53624, 0.11527, 0.11616, 0.131003, 0.130399, 0.145912, 0.114716, 0.141692, 0.141985, 0.1135, 0.077275, 0.060137, 0.374651]"
CNc1nc(-c2c3c(n[nH]c2=O)CCC(C)C3)cs1,"[-0.173319, -0.335545, 0.304971, -0.460933, 0.213088, -0.133712, 0.068437, 0.147569, -0.238119, -0.201236, 0.480549, -0.575728, -0.188056, -0.157951, 0.087128, -0.365402, -0.197623, -0.277431, 0.019372, 0.101928, 0.090556, 0.116301, 0.297715, 0.308046, 0.093101, 0.091043, 0.078437, 0.080213, 0.047894, 0.104691, 0.102436, 0.104129, 0.093522, 0.099581, 0.174349]"
COc1cc(OC)c2sc(C(=O)O)c(Cl)c2c1,"[-0.133088, -0.211379, 0.296465, -0.348289, 0.255302, -0.200342, -0.12741, -0.120097, 0.077812, -0.203814, 0.688905, -0.572379, -0.541287, 0.09577, -0.055193, 0.047642, -0.315088, 0.105437, 0.113773, 0.105845, 0.151571, 0.11478, 0.106124, 0.107085, 0.441203, 0.120653]"
Clc1c(F)ccc(N2NC(=O)C(=C(C)C)C2=O)c1,"[-0.093075, 0.045203, 0.224826, -0.146535, -0.190133, -0.150632, 0.166179, -0.103409, -0.362469, 0.53533, -0.522813, -0.31832, 0.373558, -0.414254, -0.411973, 0.488144, -0.48298, -0.224891, 0.146653, 0.134309, 0.310999, 0.137844, 0.137532, 0.155341, 0.152883, 0.130544, 0.14662, 0.135521]"
CCCCCN1C(=O)C(N)(c2ccc3c(c2)OCO3)c2ccccc21,"[-0.331648, -0.073901, -0.121397, -0.158283, -0.007567, -0.161859, 0.421023, -0.516509, 0.142009, -0.670854, 0.037854, -0.140297, -0.201354, 0.149886, 0.163895, -0.245025, -0.254683, 0.226768, -0.256861, -0.05665, -0.097834, -0.134248, -0.080982, -0.196684, 0.134683, 0.0991, 0.097236, 0.097878, 0.060031, 0.063966, 0.071511, 0.071735, 0.076677, 0.080906, 0.087439, 0.072642, 0.293158, 0.301561, 0.104311, 0.139058, 0.129585, 0.075865, 0.069986, 0.112171, 0.10486, 0.105866, 0.114977]"
CC1(C)CC2C(C1)C1(C)CC1(C(=O)O)C(O)(CO)C2O,"[-0.385937, 0.237413, -0.388015, -0.20893, -0.034057, -0.034586, -0.20848, 0.158603, -0.374126, -0.287949, -0.131012, 0.669892, -0.574167, -0.523759, 0.232571, -0.564572, 0.008661, -0.534155, 0.161164, -0.55071, 0.101244, 0.102031, 0.100917, 0.10368, 0.107409, 0.101099, 0.080062, 0.081913, 0.058498, 0.055556, 0.078023, 0.075539, 0.111328, 0.104408, 0.110357, 0.128706, 0.128552, 0.419642, 0.373804, 0.072598, 0.064359, 0.382848, 0.029847, 0.359729]"
COC(=O)C(O)CNC(=O)C(N)C1CCCCC1,"[-0.124262, -0.258357, 0.545232, -0.49536, 0.084709, -0.534952, -0.011949, -0.412683, 0.504393, -0.580119, 0.065945, -0.687001, -0.025178, -0.153554, -0.117426, -0.121331, -0.11746, -0.149481, 0.106371, 0.105614, 0.114472, 0.074269, 0.377697, 0.08266, 0.098761, 0.274296, 0.07637, 0.293928, 0.284703, 0.060821, 0.058638, 0.066201, 0.063895, 0.062777, 0.065007, 0.062282, 0.06126, 0.065291, 0.072057, 0.061465]"
Nc1nc2ccc(NCc3ccccc3)c(C(=O)O)n2n1,"[-0.687364, 0.538615, -0.582474, 0.269778, -0.162117, -0.168912, 0.203552, -0.326509, -0.024241, 0.068838, -0.144514, -0.094657, -0.105444, -0.090393, -0.149264, -0.162347, 0.617033, -0.525801, -0.533355, 0.160632, -0.4657, 0.349183, 0.356914, 0.153019, 0.135525, 0.286751, 0.086214, 0.086735, 0.109781, 0.105477, 0.105424, 0.102142, 0.111695, 0.375787]"
NC(c1nnc(C(O)CC(=O)O)o1)c1ccccc1O,"[-0.67292, 0.107128, 0.305185, -0.294586, -0.290371, 0.300916, 0.19187, -0.530881, -0.358989, 0.717654, -0.565991, -0.55023, -0.208402, -0.090159, -0.113735, -0.134003, -0.076782, -0.210671, 0.278723, -0.501297, 0.294929, 0.30391, 0.099945, 0.09603, 0.385402, 0.15178, 0.142485, 0.423321, 0.10757, 0.106079, 0.104328, 0.1288, 0.352964]"
CCC1(CC)CN(C(CC)(CC)C(=O)O)c2ccccc2O1,"[-0.313874, -0.164239, 0.269621, -0.163313, -0.316019, -0.14762, -0.16822, 0.084307, -0.133865, -0.326541, -0.14162, -0.319836, 0.610747, -0.561455, -0.523786, 0.075834, -0.190741, -0.134823, -0.12028, -0.224848, 0.183251, -0.262647, 0.096483, 0.09955, 0.100864, 0.071225, 0.086584, 0.087273, 0.081962, 0.10102, 0.10249, 0.102444, 0.078197, 0.103733, 0.095323, 0.090531, 0.105237, 0.111114, 0.116765, 0.080897, 0.084623, 0.099452, 0.109339, 0.102969, 0.43156, 0.10574, 0.108026, 0.103951, 0.132617]"
CCCCc1ccc(C(=O)OC)c(NC(C)=O)c1C,"[-0.329299, -0.077436, -0.121258, -0.16861, 0.081127, -0.164863, -0.089401, -0.160632, 0.584009, -0.528566, -0.246766, -0.127861, 0.162963, -0.450911, 0.64193, -0.473336, -0.60295, 0.023719, -0.361787, 0.098524, 0.09881, 0.096257, 0.064374, 0.065291, 0.07134, 0.070954, 0.085335, 0.089584, 0.110974, 0.114177, 0.106595, 0.111863, 0.105053, 0.317961, 0.153679, 0.15548, 0.133705, 0.116343, 0.121853, 0.121774]"
Cc1cc(F)c(F)c(C(=O)N2CCOCC2)c1Cl,"[-0.371982, 0.124762, -0.250264, 0.186535, -0.130305, 0.16203, -0.111151, -0.184652, 0.481303, -0.532781, -0.17144, -0.073798, 0.04327, -0.302484, 0.048393, -0.055838, 0.05521, -0.069798, 0.123844, 0.125819, 0.130793, 0.156179, 0.084962, 0.092855, 0.078081, 0.047525, 0.052068, 0.079975, 0.097954, 0.082936]"
NS(=O)(=O)c1ccccc1I,"[-0.799677, 1.236047, -0.590689, -0.58298, -0.141422, -0.072452, -0.087932, -0.048234, -0.115616, 0.064634, -0.065169, 0.35484, 0.360059, 0.130346, 0.119713, 0.114566, 0.123967]"
Cc1c(-c2ccccc2)nn(C)c1NC(=O)N1CCOCC(O)C1,"[-0.326412, -0.071305, 0.074786, 0.064653, -0.133241, -0.09774, -0.109275, -0.095317, -0.133024, -0.378497, 0.134471, -0.240526, 0.171939, -0.469966, 0.640313, -0.554255, -0.278577, -0.0609, 0.038822, -0.296426, 0.004833, 0.197094, -0.562286, -0.099895, 0.111287, 0.117389, 0.112753, 0.109293, 0.103936, 0.102016, 0.103492, 0.106271, 0.119751, 0.137292, 0.113012, 0.310778, 0.076941, 0.084921, 0.078613, 0.068289, 0.082328, 0.062111, 0.042242, 0.380182, 0.087247, 0.070584]"
NC(=O)[C@H]1CCCN(C(=O)c2cn(CC=Cc3ccccc3)nn2)C1,"[-0.731092, 0.617991, -0.581464, -0.13427, -0.139219, -0.152728, -0.029369, -0.165234, 0.463975, -0.554455, -0.005383, -0.099906, 0.154569, -0.048147, -0.125011, -0.137302, 0.099567, -0.146299, -0.092892, -0.104195, -0.090561, -0.149, -0.164264, -0.214683, -0.04519, 0.357931, 0.346781, 0.093061, 0.07786, 0.083773, 0.07695, 0.089268, 0.076739, 0.073937, 0.155187, 0.112258, 0.102729, 0.11242, 0.115666, 0.106148, 0.106525, 0.103608, 0.103107, 0.109924, 0.084785, 0.085903]"
CSc1nccc(OC2CC2)c1Br,"[-0.337836, -0.067488, 0.171037, -0.360512, 0.121218, -0.292107, 0.276148, -0.226251, 0.164096, -0.261232, -0.268015, -0.102327, -0.067655, 0.13525, 0.136108, 0.15513, 0.094764, 0.137009, 0.076186, 0.137263, 0.121162, 0.133004, 0.125049]"
O(c1ccc(-c2nn3c(c2)-n2c4c(nc2CC3)cccc4)cc1)C,"[-0.215751, 0.264531, -0.24767, -0.098229, 0.010281, 0.158354, -0.364175, 0.085415, 0.217686, -0.373209, -0.131013, 0.100326, 0.146522, -0.485838, 0.338607, -0.229049, -0.0238, -0.155167, -0.115079, -0.099179, -0.177635, -0.09366, -0.216409, -0.131714, 0.120934, 0.109211, 0.154683, 0.122598, 0.136987, 0.086579, 0.108231, 0.124629, 0.106344, 0.105969, 0.122466, 0.106058, 0.129502, 0.110221, 0.095607, 0.095835]"
s1c2c(=O)n(O)c(=O)[nH]c2c(-c2ccccc2)c1,"[0.147811, -0.260517, 0.485305, -0.50419, -0.07301, -0.371418, 0.614656, -0.563184, -0.404405, 0.200676, -0.024183, 0.071609, -0.148852, -0.085725, -0.099397, -0.09014, -0.138068, -0.195521, 0.388391, 0.327093, 0.114583, 0.109611, 0.109188, 0.109514, 0.113389, 0.166784]"
CC1CC2(CCN1C(=O)OC(C)(C)C)OCCO2,"[-0.396031, 0.19435, -0.310344, 0.469793, -0.281818, 0.008221, -0.257232, 0.664415, -0.610892, -0.354515, 0.454786, -0.435115, -0.438507, -0.42439, -0.354741, 0.043035, 0.039457, -0.349721, 0.114649, 0.110387, 0.112867, 0.048126, 0.117454, 0.105904, 0.103487, 0.115503, 0.062683, 0.087499, 0.126719, 0.119878, 0.120567, 0.121729, 0.127362, 0.125407, 0.120496, 0.122226, 0.119523, 0.071398, 0.056523, 0.056465, 0.072397]"
CCOC(=O)C1CCc2sc3ncnc(Cl)c3c21,"[-0.365338, 0.12455, -0.295833, 0.577932, -0.535741, -0.1362, -0.117695, -0.145791, 0.019242, 0.036261, 0.192099, -0.386477, 0.269314, -0.414637, 0.307654, -0.069341, -0.112961, -0.005607, 0.115175, 0.116659, 0.115727, 0.06681, 0.068531, 0.10495, 0.089789, 0.092011, 0.099157, 0.09936, 0.090401]"
OCC1(Nc2ncccc2C(F)(F)F)CCCCC1,"[-0.53221, 0.039104, 0.239768, -0.449704, 0.400273, -0.373321, 0.12854, -0.210663, -0.016581, -0.313114, 0.78046, -0.257346, -0.244965, -0.256305, -0.204394, -0.116433, -0.132674, -0.111155, -0.203234, 0.361216, 0.069639, 0.0511, 0.276526, 0.08467, 0.122789, 0.121982, 0.083602, 0.078664, 0.066825, 0.070996, 0.069221, 0.066262, 0.069369, 0.072147, 0.082455, 0.08649]"
CCN1c2ncccc2C(=O)NC12CCN(Cc1cccn1C)CC2,"[-0.355503, 0.039182, -0.221778, 0.333764, -0.414797, 0.122272, -0.213537, -0.014239, -0.2042, 0.556773, -0.593916, -0.475644, 0.363847, -0.25669, -0.015505, -0.195057, -0.081009, 0.080019, -0.253801, -0.215274, -0.134006, 0.049569, -0.229225, -0.017277, -0.253533, 0.110992, 0.108672, 0.114725, 0.070553, 0.069856, 0.085943, 0.119052, 0.115409, 0.29815, 0.092653, 0.110945, 0.064054, 0.052105, 0.056705, 0.087623, 0.132745, 0.123562, 0.115219, 0.109109, 0.104642, 0.127162, 0.077313, 0.043626, 0.103415, 0.105336]"
N#Cc1cccn(-c2ccccc2Br)c1=O,"[-0.443766, 0.295931, -0.118719, -0.000139, -0.206579, 0.081864, -0.126372, 0.121212, -0.133478, -0.077387, -0.070262, -0.125152, 0.040922, -0.089168, 0.475287, -0.522786, 0.13323, 0.141107, 0.120725, 0.141943, 0.114136, 0.119004, 0.128446]"
CCC1=Nc2sc(CC)cc2C(SCC(=O)c2ccccc2)N1,"[-0.311461, -0.176224, 0.425014, -0.508276, 0.143419, 0.006064, 0.037259, -0.104265, -0.320752, -0.224004, -0.084911, 0.16522, -0.181224, -0.264158, 0.469954, -0.483266, -0.035734, -0.107336, -0.096622, -0.079559, -0.089223, -0.081435, -0.395119, 0.108961, 0.101532, 0.11021, 0.10412, 0.095289, 0.083819, 0.092525, 0.102236, 0.103748, 0.102205, 0.128215, 0.080687, 0.106249, 0.153654, 0.103489, 0.100184, 0.104663, 0.106387, 0.103169, 0.305301]"
Oc1ccc(Cl)cc1C=NC1CCN(Cc2ccccc2)CC1,"[-0.480075, 0.315921, -0.202578, -0.123519, 0.123942, -0.155217, -0.177105, -0.081299, 0.123335, -0.349493, 0.165147, -0.208139, -0.022233, -0.21605, -0.072993, 0.08509, -0.137388, -0.096571, -0.112164, -0.095723, -0.157027, -0.015611, -0.198557, 0.345022, 0.140007, 0.128813, 0.1282, 0.075302, 0.039768, 0.093724, 0.085031, 0.048627, 0.072015, 0.049146, 0.080505, 0.10144, 0.102344, 0.101811, 0.101575, 0.104166, 0.060849, 0.04716, 0.09516, 0.087644]"
NC1=N[C@@H](C=Cc2ccccc2)n2c(nc3ccccc23)N1,"[-0.697457, 0.589942, -0.598196, 0.292394, -0.171516, -0.127627, 0.103906, -0.144371, -0.096356, -0.106462, -0.097822, -0.143745, -0.193052, 0.461865, -0.555005, 0.158608, -0.170388, -0.120248, -0.11451, -0.180318, 0.093516, -0.471415, 0.337196, 0.346086, 0.057016, 0.121547, 0.110914, 0.106485, 0.103199, 0.103533, 0.106257, 0.107109, 0.121147, 0.099925, 0.102637, 0.115802, 0.349406]"
C=C1Cn2c(nc3sc(C)c(C)c3c2=O)S1,"[-0.394416, 0.100031, -0.040901, -0.145908, 0.297645, -0.436284, 0.179409, 0.005814, 0.023011, -0.35068, 0.081253, -0.352833, -0.220958, 0.502158, -0.534213, -0.012071, 0.161189, 0.160502, 0.114677, 0.114744, 0.130908, 0.125909, 0.12591, 0.124513, 0.125515, 0.115078]"
CC(C)(C)OC(=O)n1c(=O)[nH]c2ccc(Br)cc12,"[-0.423135, 0.458446, -0.442011, -0.440111, -0.346614, 0.721478, -0.536005, -0.281752, 0.646844, -0.556922, -0.422094, 0.156196, -0.171115, -0.146081, 0.107347, -0.138083, -0.219481, 0.128605, 0.125793, 0.127778, 0.125371, 0.127639, 0.131663, 0.131807, 0.131125, 0.13083, 0.127534, 0.350625, 0.137079, 0.125979, 0.131264]"
CNCCc1cnc(C)n1[C@H]1COc2c(F)cc(F)cc2C1,"[-0.177658, -0.400905, 0.017676, -0.221254, 0.095672, -0.120623, -0.470106, 0.332067, -0.417343, -0.131416, 0.095094, 0.00144, -0.223752, 0.059318, 0.229063, -0.134023, -0.357295, 0.309097, -0.161902, -0.295385, 0.051982, -0.21126, 0.096172, 0.065703, 0.092727, 0.237997, 0.068723, 0.053291, 0.106092, 0.089103, 0.121068, 0.125406, 0.131281, 0.150755, 0.075605, 0.099805, 0.075776, 0.176992, 0.150673, 0.109677, 0.104666]"
O=C1O[C@]23[C@]4(C)[C@@]5(C(=O)C(=C)[C@@](O)(C5)CC4)CC[C@H]2[C@@]1(C)CCC3,"[-0.513755, 0.566402, -0.326144, 0.217478, 0.088418, -0.389225, 0.002097, 0.39866, -0.430355, -0.077222, -0.256165, 0.325292, -0.576703, -0.267673, -0.231113, -0.171172, -0.163849, -0.145242, -0.104847, 0.041464, -0.366482, -0.169116, -0.115723, -0.234333, 0.115434, 0.110899, 0.12453, 0.141131, 0.143442, 0.38201, 0.112862, 0.1152, 0.095087, 0.09403, 0.071797, 0.098081, 0.08595, 0.088656, 0.08036, 0.085385, 0.075319, 0.113657, 0.117682, 0.114092, 0.089099, 0.090376, 0.073583, 0.082872, 0.099426, 0.098349]"
COC1C=CC2=CCN3CCC4COC(=O)C=C4C23C1,"[-0.132365, -0.281695, 0.212273, -0.145896, -0.134845, 0.037687, -0.182636, -0.02468, -0.249402, -0.01279, -0.173359, -0.049877, 0.036076, -0.306382, 0.6262, -0.558134, -0.346615, 0.10543, 0.156945, -0.260776, 0.080409, 0.102055, 0.081791, 0.043072, 0.118011, 0.11891, 0.129774, 0.057548, 0.07428, 0.049921, 0.068455, 0.095372, 0.084036, 0.089208, 0.070125, 0.086989, 0.142548, 0.095316, 0.097024]"
COc1cccc(N2CCN(C(=N)C3CC3)CC2)c1,"[-0.13573, -0.218475, 0.28362, -0.283548, -0.048416, -0.249704, 0.211133, -0.185295, -0.043525, -0.049157, -0.212026, 0.416597, -0.728865, -0.102497, -0.220552, -0.213856, -0.049756, -0.048884, -0.335559, 0.096548, 0.108454, 0.095978, 0.113727, 0.104373, 0.106073, 0.088269, 0.060669, 0.066244, 0.087671, 0.296002, 0.099745, 0.115712, 0.10997, 0.110273, 0.112196, 0.066099, 0.089051, 0.090893, 0.061968, 0.13458]"
s1cc(C2C(C#N)=C(N)OC(CC)=C2C(=O)OCC)cc1,"[0.090286, -0.245571, 0.063146, 0.025809, -0.265609, 0.305449, -0.496276, 0.448295, -0.662907, -0.225503, 0.274686, -0.161078, -0.315728, -0.255751, 0.591615, -0.531717, -0.275032, 0.120046, -0.363009, -0.158321, -0.189807, 0.149032, 0.087523, 0.352655, 0.360383, 0.09971, 0.097853, 0.108879, 0.103461, 0.1041, 0.064295, 0.065606, 0.116966, 0.116285, 0.115671, 0.133037, 0.15152]"
S1=Nn2c3c(nc2C=1)ccc(S(=O)(=O)N)c3,"[0.324766, -0.274819, 0.146084, 0.041889, 0.200778, -0.505926, 0.286293, -0.298042, -0.153706, -0.075254, -0.132172, 1.230168, -0.594368, -0.591088, -0.820035, -0.115463, 0.210237, 0.137027, 0.125714, 0.36235, 0.354014, 0.141553]"
CCC(C(=O)NC1COc2c(cccc2OC)C1)c1c(C)noc1C,"[-0.324545, -0.089744, -0.090282, 0.538166, -0.539426, -0.458997, 0.142935, 0.004478, -0.229333, 0.093839, 0.009549, -0.178056, -0.10292, -0.241917, 0.160916, -0.197299, -0.129349, -0.216519, -0.16994, 0.222211, -0.375791, -0.318772, -0.094494, 0.270551, -0.406388, 0.105632, 0.101241, 0.102916, 0.069603, 0.079145, 0.085246, 0.2921, 0.075884, 0.086246, 0.073865, 0.110059, 0.104576, 0.115988, 0.108802, 0.09519, 0.096695, 0.09254, 0.105077, 0.133504, 0.129606, 0.138633, 0.130617, 0.145002, 0.142959]"
Clc1c(N2N=C(N)CC2=O)c(Cl)cc(Cl)c1,"[-0.069714, 0.119905, 0.040731, -0.085766, -0.422283, 0.433597, -0.666834, -0.375222, 0.530015, -0.50976, 0.122229, -0.078967, -0.223107, 0.190432, -0.108678, -0.225149, 0.347204, 0.34068, 0.170698, 0.16966, 0.150036, 0.150291]"
Cc1nc(Cl)c(C(=O)O)c(C(F)(F)F)c1N,"[-0.401682, 0.254989, -0.37714, 0.245492, -0.109853, -0.137248, 0.661334, -0.539844, -0.539998, -0.234042, 0.781691, -0.252712, -0.236407, -0.252216, 0.225635, -0.625232, 0.134067, 0.146059, 0.132124, 0.437661, 0.341161, 0.346162]"
Cc1cc(CC(C)(C)N)nc2c(F)c(F)c(F)cc12,"[-0.37957, 0.172979, -0.260443, 0.300132, -0.284896, 0.40772, -0.408058, -0.429311, -0.758532, -0.391009, 0.098556, 0.127479, -0.106256, 0.066429, -0.100418, 0.207138, -0.125491, -0.265124, -0.001493, 0.129437, 0.127612, 0.129252, 0.125974, 0.103033, 0.10226, 0.118095, 0.116044, 0.112921, 0.1135, 0.110021, 0.111604, 0.292831, 0.293191, 0.144394]"
CCOC(=O)c1c(C)nc(NC(N)=O)nc1-c1ccc(Cl)cc1,"[-0.355475, 0.115766, -0.276712, 0.588075, -0.531676, -0.29276, 0.388806, -0.41228, -0.457204, 0.567661, -0.485211, 0.76414, -0.766502, -0.592782, -0.503575, 0.288031, 0.025564, -0.100923, -0.156676, 0.154375, -0.146468, -0.153203, -0.100873, 0.115172, 0.112773, 0.104941, 0.067079, 0.066233, 0.133846, 0.145308, 0.142448, 0.330306, 0.354793, 0.366265, 0.120376, 0.131263, 0.128302, 0.120796]"
FC(F)(F)c1nc2c(cnn2Cc2ccccc2)c2nnnn12,"[-0.224878, 0.710379, -0.223332, -0.215415, 0.149879, -0.326038, 0.232066, -0.139196, 0.001023, -0.254671, 0.116321, -0.08307, 0.066975, -0.142634, -0.090439, -0.096468, -0.091261, -0.140292, 0.282526, -0.315971, -0.029082, -0.138962, 0.039858, 0.145619, 0.119296, 0.109865, 0.105972, 0.108703, 0.106955, 0.108447, 0.107826]"
O=C(C1=c2ccccc2=NC1)C(NC1CC1)c1ccccc1,"[-0.47122, 0.3832, -0.078591, 0.030474, -0.125997, -0.060596, -0.059383, -0.16857, 0.235542, -0.401698, -0.06244, -0.003362, -0.452053, 0.126046, -0.260988, -0.261843, 0.058561, -0.145777, -0.091237, -0.110793, -0.089427, -0.14346, 0.095741, 0.119141, 0.122569, 0.129105, 0.137058, 0.137269, 0.081813, 0.256191, 0.053052, 0.116212, 0.121306, 0.112382, 0.117935, 0.110599, 0.109632, 0.109743, 0.110367, 0.1135]"
Clc1ccc(NC(=O)c2c(SC)c(C#N)c(=O)[nH]c2N)cc1,"[-0.144431, 0.139445, -0.142865, -0.173752, 0.243362, -0.418787, 0.556318, -0.530575, -0.340277, 0.092179, 0.020335, -0.353846, -0.220264, 0.293873, -0.463142, 0.547851, -0.545251, -0.430105, 0.501763, -0.641372, -0.181827, -0.141606, 0.129294, 0.134348, 0.295959, 0.159408, 0.131685, 0.153714, 0.351954, 0.357854, 0.355992, 0.13304, 0.129726]"
O=C1O[C@@]2(C(=O)NN=Cc3c(O)cc(O)cc3)C(C)(C)[C@]1(C)CC2,"[-0.496151, 0.56192, -0.309788, 0.105045, 0.481813, -0.491288, -0.282183, -0.154922, 0.028924, -0.100375, 0.315004, -0.490166, -0.390218, 0.368792, -0.502712, -0.291995, -0.058879, 0.127194, -0.388658, -0.378475, 0.009632, -0.362063, -0.166469, -0.220006, 0.267581, 0.094894, 0.404578, 0.154849, 0.41283, 0.132027, 0.111255, 0.1246, 0.12348, 0.123204, 0.112275, 0.128336, 0.117461, 0.119113, 0.119547, 0.124097, 0.099554, 0.09991, 0.097311, 0.119122]"
Cc1onc(C(N)=O)c1C(=O)Nc1ncc(C(F)(F)F)cc1Cl,"[-0.416453, 0.33514, -0.052453, -0.216503, 0.049125, 0.594309, -0.6547, -0.521616, -0.241018, 0.567049, -0.529033, -0.4515, 0.348426, -0.35547, 0.10779, -0.183865, 0.77166, -0.249702, -0.249013, -0.255505, -0.083117, 0.033943, -0.064884, 0.158966, 0.152057, 0.158515, 0.347107, 0.362724, 0.292751, 0.103073, 0.142195]"
O=C1O[C@]23C=CC4=C(C)C(=O)CC[C@]4(C)[C@H]2CC[C@@]1(C)C3,"[-0.514081, 0.569234, -0.333967, 0.2785, -0.144519, -0.115486, 0.043983, -0.035591, -0.357597, 0.44765, -0.491545, -0.25359, -0.167034, 0.124056, -0.383429, -0.111069, -0.143996, -0.165007, 0.073721, -0.372286, -0.276137, 0.119512, 0.113726, 0.1146, 0.118089, 0.120031, 0.108587, 0.110269, 0.086872, 0.083596, 0.117342, 0.108794, 0.113549, 0.081241, 0.073429, 0.087321, 0.095345, 0.08629, 0.116314, 0.117968, 0.119714, 0.113463, 0.12214]"
O=C(O)c1csc(-n2nc3c(c2C(F)(F)F)CCC3)n1,"[-0.56356, 0.636165, -0.526551, 0.042836, -0.185197, 0.129799, 0.230324, 0.118781, -0.31727, 0.193128, -0.000999, -0.168728, 0.770803, -0.253966, -0.253509, -0.225192, -0.148279, -0.108627, -0.178335, -0.398348, 0.420801, 0.194568, 0.101916, 0.102424, 0.085276, 0.082536, 0.109564, 0.109639]"
Cc1cc(N(Cc2ccccc2O)CC2CCCO2)n2ncnc2n1,"[-0.401406, 0.379404, -0.399763, 0.297497, -0.09523, -0.059326, -0.037061, -0.109841, -0.135424, -0.064127, -0.255183, 0.279311, -0.493555, -0.110336, 0.177004, -0.196588, -0.151742, 0.072068, -0.327048, 0.006113, -0.314539, 0.179992, -0.509636, 0.436643, -0.495048, 0.131936, 0.136295, 0.131346, 0.131504, 0.097028, 0.087403, 0.099027, 0.106339, 0.105418, 0.125943, 0.402328, 0.096577, 0.094666, 0.038318, 0.087114, 0.073556, 0.074616, 0.084359, 0.06221, 0.03861, 0.12323]"
Nc1nc(=O)c2cnc3c(F)cc(F)cc3c2s1,"[-0.612414, 0.452164, -0.547315, 0.557212, -0.527452, -0.132384, 0.123658, -0.33833, 0.084384, 0.275074, -0.130627, -0.336579, 0.342814, -0.148676, -0.293328, 0.043042, 0.056415, -0.032637, 0.36786, 0.366615, 0.104049, 0.185007, 0.141448]"
CCNc1nnc(-c2cc(C)oc2C(F)(F)F)s1,"[-0.354852, 0.07784, -0.348679, 0.293722, -0.333978, -0.192601, 0.106185, 0.003466, -0.313851, 0.324916, -0.412574, -0.156673, -0.055643, 0.746675, -0.239086, -0.248783, -0.241532, -0.039286, 0.115254, 0.115865, 0.123572, 0.060964, 0.064567, 0.311204, 0.16384, 0.149474, 0.140066, 0.139925]"
CC1CCC(NC(=O)c2c(C(F)(F)F)n[nH]c2C(F)(F)F)CC1,"[-0.36512, 0.07861, -0.155624, -0.185514, 0.176759, -0.433329, 0.536612, -0.546867, -0.118666, -0.057384, 0.771129, -0.242568, -0.22785, -0.253714, -0.199646, -0.061676, -0.070872, 0.753962, -0.24685, -0.229202, -0.235838, -0.18728, -0.157456, 0.102438, 0.098962, 0.099662, 0.043612, 0.076182, 0.073203, 0.082201, 0.077391, 0.068507, 0.293747, 0.330157, 0.078813, 0.083487, 0.076216, 0.073804]"
CCn1ncc(Br)c1-c1nn2c(C)nnc2s1,"[-0.354196, -0.003578, 0.153379, -0.272219, -0.056088, -0.025926, -0.055091, -0.007376, 0.112961, -0.209607, 0.046067, 0.308355, -0.409385, -0.30212, -0.292492, 0.160144, 0.068104, 0.127174, 0.108546, 0.121283, 0.100947, 0.085782, 0.146855, 0.145596, 0.157786, 0.145095]"
Cc1sc2ncnc(-n3ncc(C#N)c3N)c2c1-c1ccccc1,"[-0.35696, 0.075988, 0.020383, 0.191254, -0.389312, 0.265755, -0.424209, 0.331568, -0.009472, -0.264253, 0.02128, -0.21314, 0.311149, -0.483871, 0.352403, -0.629996, -0.12619, -0.03742, 0.082017, -0.140002, -0.089983, -0.099453, -0.094505, -0.125991, 0.131574, 0.133485, 0.135116, 0.088592, 0.135112, 0.354912, 0.33201, 0.10811, 0.103359, 0.099884, 0.103994, 0.106813]"
S=C1N(CCCN2C(=O)CCC2)C(O)(C)CC(C)(C)N1,"[-0.697352, 0.408994, -0.215508, 0.012391, -0.175131, -0.014678, -0.159178, 0.50848, -0.563163, -0.259833, -0.123062, -0.025497, 0.494374, -0.587015, -0.459733, -0.317092, 0.370521, -0.415384, -0.41923, -0.414659, 0.078246, 0.07404, 0.082889, 0.088524, 0.079238, 0.081038, 0.118618, 0.121205, 0.084423, 0.083687, 0.071084, 0.074394, 0.357992, 0.132613, 0.136956, 0.125601, 0.118027, 0.118136, 0.121916, 0.123355, 0.118518, 0.117619, 0.120564, 0.119596, 0.303478]"
S=c1nc(S/C=C\C(=O)OC)ccn1/C=C\C(=O)OC,"[-0.53968, 0.373677, -0.398328, 0.261849, 0.051768, -0.038115, -0.271321, 0.607242, -0.532938, -0.254727, -0.122381, -0.260685, 0.131735, -0.015292, 0.075229, -0.293605, 0.616817, -0.525638, -0.243537, -0.130021, 0.143727, 0.150281, 0.110841, 0.104771, 0.103299, 0.155329, 0.127818, 0.118537, 0.16161, 0.10999, 0.106659, 0.115088]"
Cc1cc(O)cc(C)c1CNc1c(C)cccc1N,"[-0.369745, 0.156918, -0.341144, 0.336775, -0.507972, -0.308469, 0.146945, -0.372683, -0.081442, -0.007496, -0.400615, 0.03025, 0.113577, -0.36568, -0.208483, -0.087052, -0.241338, 0.212566, -0.652167, 0.113689, 0.11715, 0.111662, 0.123301, 0.395808, 0.130285, 0.113849, 0.106806, 0.118413, 0.069591, 0.048008, 0.237688, 0.111362, 0.10659, 0.108542, 0.103735, 0.099862, 0.114926, 0.302869, 0.313117]"
COc1cccc(C(C#N)C(C#N)c2ccccc2)c1OC,"[-0.134132, -0.183192, 0.158947, -0.213863, -0.082494, -0.158179, -0.028441, -0.04616, 0.29654, -0.444452, -0.053359, 0.290406, -0.437849, 0.064505, -0.135085, -0.08178, -0.098992, -0.077799, -0.132361, 0.111051, -0.196079, -0.12488, 0.097913, 0.111654, 0.0988, 0.119359, 0.106798, 0.110231, 0.125615, 0.123843, 0.109268, 0.108433, 0.106265, 0.104031, 0.110781, 0.088739, 0.095307, 0.090613]"
CCOC(C)c1nc(COc2ccc(C(C)=O)c(F)c2)cs1,"[-0.36161, 0.116795, -0.311993, 0.189568, -0.40287, 0.147741, -0.4049, 0.18485, 0.021869, -0.217033, 0.311475, -0.268358, -0.035018, -0.209257, 0.524981, -0.466144, -0.49713, 0.325961, -0.142627, -0.353811, -0.282416, 0.075844, 0.114015, 0.10918, 0.114299, 0.04454, 0.047826, 0.062891, 0.124096, 0.125827, 0.120416, 0.090271, 0.088023, 0.127114, 0.111809, 0.144486, 0.146126, 0.139466, 0.170975, 0.172724]"
CC1CC(N(C)C(=O)c2cccc(OCC(F)F)n2)CCN1C,"[-0.392455, 0.175242, -0.257996, 0.14143, -0.136855, -0.224579, 0.449753, -0.55632, 0.165026, -0.202365, -0.004843, -0.254333, 0.409162, -0.239283, -0.070894, 0.427669, -0.226301, -0.227247, -0.429531, -0.222296, -0.022278, -0.216762, -0.226855, 0.106722, 0.113529, 0.111047, 0.04688, 0.094424, 0.075429, 0.052211, 0.105332, 0.103896, 0.121715, 0.132169, 0.11737, 0.147571, 0.114821, 0.094799, 0.041329, 0.09039, 0.072504, 0.071407, 0.060479, 0.098564, 0.098599, 0.071722]"
O=C(OCC)C(=O)CC(=O)c1ccc(OC)cc1,"[-0.486626, 0.496204, -0.26361, 0.117674, -0.35518, 0.389519, -0.407727, -0.378451, 0.461067, -0.475393, -0.092379, -0.047043, -0.237439, 0.287524, -0.204732, -0.135552, -0.208166, -0.069223, 0.072451, 0.07446, 0.105208, 0.116517, 0.11665, 0.165845, 0.158256, 0.115194, 0.125964, 0.100746, 0.101276, 0.114055, 0.135037, 0.107874]"
Nc1nc2cc(-n3cnc4ccccc34)ccn2n1,"[-0.681027, 0.545929, -0.589021, 0.314059, -0.295912, 0.215886, -0.087574, 0.150199, -0.434819, 0.146148, -0.151876, -0.111449, -0.100247, -0.178118, 0.093173, -0.255712, 0.017567, 0.159753, -0.490639, 0.357948, 0.35653, 0.160806, 0.120344, 0.124706, 0.105826, 0.109068, 0.117357, 0.144772, 0.136322]"
S1C(N)=N[C@]2(c3c(F)cc(F)cc3)[C@H](C1)C[C@H](C)OC2,"[-0.164475, 0.411331, -0.668922, -0.512405, 0.205099, -0.105873, 0.293743, -0.142198, -0.369395, 0.327539, -0.16186, -0.258854, -0.081544, -0.026496, -0.153527, -0.231819, 0.260907, -0.402945, -0.293869, 0.000724, 0.336654, 0.33028, 0.174928, 0.141117, 0.115839, 0.067349, 0.104798, 0.117392, 0.080248, 0.096002, 0.021643, 0.116451, 0.116835, 0.118283, 0.085873, 0.051145]"
O=C1N[C@]2(C)[C@H]([C@H]3[C@@H]([C@]4(C)C(=CC(=O)CC4)C(=O)C3)CC2)CC1,"[-0.619432, 0.587938, -0.475373, 0.282527, -0.415854, -0.069163, -0.01175, -0.060086, 0.123697, -0.383725, 0.00123, -0.248613, 0.508131, -0.491548, -0.256417, -0.166311, 0.473431, -0.465656, -0.292224, -0.145409, -0.20589, -0.138793, -0.257946, 0.302033, 0.124142, 0.114956, 0.122746, 0.068101, 0.06197, 0.061962, 0.117088, 0.122344, 0.12096, 0.13727, 0.11132, 0.115698, 0.088707, 0.085236, 0.126166, 0.110912, 0.081499, 0.077134, 0.085641, 0.089664, 0.083518, 0.0816, 0.118454, 0.118119]"
O=C(O)C1CC(C(F)(F)F)CC(C(F)(F)F)C1,"[-0.523957, 0.654109, -0.545814, -0.123519, -0.15892, -0.157757, 0.754407, -0.252516, -0.246552, -0.257813, -0.15814, -0.161857, 0.749524, -0.252331, -0.257749, -0.245513, -0.157349, 0.418658, 0.092542, 0.092952, 0.098902, 0.118204, 0.096767, 0.10216, 0.117359, 0.101137, 0.103065]"
COC1=C(C(=O)O)NC(=O)NC1c1c(O)ccc2ccccc12,"[-0.124634, -0.225471, 0.143917, -0.040952, 0.629818, -0.538487, -0.537608, -0.430744, 0.690103, -0.646891, -0.476865, 0.106921, -0.149969, 0.288033, -0.465637, -0.230103, -0.104435, 0.042107, -0.136365, -0.116098, -0.084579, -0.153216, 0.05323, 0.078177, 0.096315, 0.10568, 0.428651, 0.330582, 0.313224, 0.076655, 0.402515, 0.130753, 0.115522, 0.109561, 0.107748, 0.1062, 0.106342]"
Cc1nc2c(Br)c(=O)[nH]n2c(C)c1CCC(=O)O,"[-0.405525, 0.332387, -0.432177, 0.279044, -0.263585, -0.046876, 0.487363, -0.541896, -0.34979, 0.042221, 0.229532, -0.405346, -0.143201, -0.128125, -0.284715, 0.707088, -0.557052, -0.568178, 0.135716, 0.139775, 0.140862, 0.317781, 0.1476, 0.153829, 0.149891, 0.093317, 0.088533, 0.128973, 0.129203, 0.423352]"
Cc1cc(C)n(S(=O)(=O)c2cc(C)c(C)cc2Br)n1,"[-0.383373, 0.278126, -0.370325, 0.237203, -0.397434, -0.119757, 1.132552, -0.542543, -0.513958, -0.170603, -0.12639, 0.107366, -0.366689, 0.147525, -0.370707, -0.195182, 0.11025, -0.070467, -0.353724, 0.129058, 0.129625, 0.129642, 0.160733, 0.125436, 0.141306, 0.136562, 0.130319, 0.126188, 0.122096, 0.122458, 0.127183, 0.12696, 0.128503, 0.132062]"
CN(C)S(=O)(=O)NCC(=O)c1cc(F)ccc1F,"[-0.21053, -0.237892, -0.213014, 1.218426, -0.570236, -0.575117, -0.528527, -0.092901, 0.441402, -0.439294, -0.121599, -0.220298, 0.282603, -0.16199, -0.171434, -0.187645, 0.277011, -0.140522, 0.105667, 0.098456, 0.121315, 0.097819, 0.116504, 0.116885, 0.324477, 0.10105, 0.121326, 0.152398, 0.145458, 0.150201]"
COC(=O)c1nn(-c2cccc(C)c2)c2nc3ccccc3n12,"[-0.128849, -0.225518, 0.532746, -0.481246, 0.123247, -0.27292, 0.060353, 0.171, -0.188429, -0.065209, -0.177321, 0.187765, -0.377338, -0.24357, 0.345744, -0.503393, 0.163428, -0.165759, -0.103577, -0.106622, -0.168312, 0.099976, -0.107506, 0.109899, 0.109907, 0.118964, 0.123038, 0.107888, 0.109027, 0.124335, 0.123501, 0.119565, 0.123211, 0.124676, 0.106022, 0.104609, 0.126667]"
Cc1cc(C)nc(N=C(N)N2CCc3ccccc3C2)n1,"[-0.407848, 0.373196, -0.362534, 0.37725, -0.407905, -0.508093, 0.564442, -0.608948, 0.576285, -0.678788, -0.241362, -0.016355, -0.186971, 0.064281, -0.155332, -0.10591, -0.109957, -0.152138, 0.032784, -0.044852, -0.499031, 0.126707, 0.131932, 0.132406, 0.139065, 0.128547, 0.131604, 0.13108, 0.318791, 0.340164, 0.063963, 0.087, 0.090772, 0.096965, 0.108027, 0.102589, 0.10394, 0.109525, 0.074205, 0.080504]"
Cc1cc(O)cc(C(=O)NC2CC(C)OC(C)C2)c1,"[-0.373466, 0.201689, -0.329961, 0.34452, -0.501513, -0.257519, -0.005593, 0.539923, -0.562608, -0.449908, 0.197062, -0.265563, 0.260106, -0.399121, -0.352606, 0.26387, -0.418772, -0.265721, -0.237911, 0.121382, 0.118046, 0.119818, 0.131184, 0.398804, 0.138849, 0.290668, 0.0649, 0.083673, 0.09961, 0.016963, 0.11479, 0.119561, 0.112251, 0.040245, 0.111779, 0.115463, 0.120638, 0.091177, 0.091363, 0.111926]"
Cn1cc(C(=O)Nc2ccccc2)c(S(=O)(=O)N2CCCCC2)n1,"[-0.260215, 0.245423, -0.076303, -0.151053, 0.549099, -0.527476, -0.416302, 0.253984, -0.197251, -0.082297, -0.129394, -0.07932, -0.200459, -0.052306, 1.105095, -0.539352, -0.562526, -0.31025, -0.006381, -0.144826, -0.12352, -0.143438, -0.00746, -0.288675, 0.129709, 0.143857, 0.130413, 0.15267, 0.287425, 0.125961, 0.10531, 0.101777, 0.104198, 0.123053, 0.062973, 0.068239, 0.082554, 0.077206, 0.074471, 0.067304, 0.080969, 0.082313, 0.079022, 0.065778]"
Cc1cc2c(cc1C)C(N1CCOCC1)=NC(C)(C)C2,"[-0.369454, 0.116591, -0.223266, 0.099286, -0.071117, -0.173474, 0.085708, -0.362816, 0.307251, -0.20307, -0.071747, 0.049226, -0.311336, 0.047218, -0.06649, -0.476888, 0.349279, -0.400566, -0.395034, -0.250235, 0.119, 0.117701, 0.116532, 0.108082, 0.100506, 0.113989, 0.114347, 0.118737, 0.091607, 0.066077, 0.052492, 0.074469, 0.073805, 0.049778, 0.085985, 0.062441, 0.115484, 0.112599, 0.110513, 0.108241, 0.107146, 0.110011, 0.09693, 0.094461]"
CC(CC(=O)O)Sc1nnc2n1CCCCC2,"[-0.380004, 0.120872, -0.315302, 0.711051, -0.547758, -0.574623, -0.13429, 0.185805, -0.300388, -0.336212, 0.259307, -0.096573, -0.005924, -0.146322, -0.132407, -0.115972, -0.199106, 0.124832, 0.113437, 0.123019, 0.083225, 0.137791, 0.138248, 0.429474, 0.081883, 0.086743, 0.089033, 0.085498, 0.071317, 0.073504, 0.073433, 0.080696, 0.101504, 0.114209]"
O=C(OCC1=COCCO1)c1ccc(OCc2ccccc2)nc1,"[-0.536901, 0.572107, -0.274768, 0.02137, 0.086234, -0.117433, -0.206674, 0.01617, 0.021832, -0.247427, -0.156943, -0.01197, -0.254153, 0.438204, -0.242187, 0.028052, 0.067495, -0.151948, -0.093058, -0.105316, -0.094938, -0.140249, -0.430146, 0.131922, 0.090006, 0.090664, 0.113702, 0.090779, 0.071752, 0.072593, 0.091953, 0.116771, 0.146278, 0.081607, 0.081523, 0.109866, 0.103839, 0.10403, 0.105469, 0.110987, 0.098907]"
OCC1COC(Cn2cncn2)(c2occ3ccccc23)O1,"[-0.529778, 0.035744, 0.134034, 0.004332, -0.320386, 0.395136, -0.17596, 0.14123, 0.094104, -0.430463, 0.14822, -0.336734, 0.006491, -0.096723, -0.029651, -0.003073, -0.110119, -0.104362, -0.080894, -0.134846, -0.033665, -0.353682, 0.338938, 0.051039, 0.083847, 0.075801, 0.084568, 0.079441, 0.125319, 0.137593, 0.123273, 0.121196, 0.125221, 0.113853, 0.105783, 0.105465, 0.109704]"
CCOCCOCCN1CNc2[nH]c(N)nc(=O)c2C1,"[-0.3638, 0.115427, -0.305941, 0.032886, 0.026776, -0.296295, 0.041099, -0.0741, -0.235952, 0.111451, -0.431294, 0.3734, -0.441964, 0.611711, -0.701195, -0.636726, 0.560847, -0.590145, -0.313902, -0.011542, 0.110292, 0.110355, 0.106518, 0.038227, 0.044357, 0.06441, 0.057339, 0.063374, 0.05308, 0.067161, 0.056772, 0.04967, 0.079546, 0.060943, 0.081914, 0.292987, 0.33003, 0.345642, 0.356919, 0.085927, 0.073796]"
CCC(NN1CCN(C)CC1)=C1C(=O)NC(=O)N=C1O,"[-0.305036, -0.173879, 0.358149, -0.23155, -0.051384, -0.089379, -0.055733, -0.174983, -0.234706, -0.055926, -0.086577, -0.404737, 0.575034, -0.570666, -0.507061, 0.722993, -0.608242, -0.648709, 0.538343, -0.493995, 0.109357, 0.099451, 0.117192, 0.086741, 0.125876, 0.273955, 0.097658, 0.08882, 0.067596, 0.076745, 0.069905, 0.10307, 0.103457, 0.088315, 0.068755, 0.074343, 0.086743, 0.334566, 0.425498]"
Cc1c(Cl)cc(NC(=O)c2cccc(N)c2)c(O)c1Cl,"[-0.360062, 0.048075, 0.090152, -0.119354, -0.255379, 0.170189, -0.392163, 0.541775, -0.510653, -0.023324, -0.187965, -0.063664, -0.2361, 0.317614, -0.669127, -0.252562, 0.159515, -0.462367, -0.032272, -0.085447, 0.124206, 0.120656, 0.12463, 0.144334, 0.297138, 0.109154, 0.106395, 0.121553, 0.32812, 0.328942, 0.127422, 0.390571]"
O=C(Nc1nc(-c2ccccn2)n[nH]1)c1scnc1Cl,"[-0.508707, 0.571477, -0.438696, 0.478717, -0.538218, 0.261232, 0.173045, -0.153442, -0.041341, -0.149151, 0.093565, -0.348417, -0.300784, -0.192915, -0.238497, 0.127336, 0.055375, -0.337444, 0.266136, -0.039711, 0.329294, 0.119656, 0.115611, 0.117706, 0.089922, 0.330728, 0.157524]"
CC(C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)cc1,"[-0.3745, 0.029192, 0.62307, -0.522275, -0.547671, -0.203848, 0.486774, -0.541665, -0.034667, -0.10871, -0.085065, -0.093359, -0.088585, -0.112415, 0.141712, -0.121124, -0.211938, 0.30082, -0.164232, -0.211776, -0.129096, 0.126349, 0.1354, 0.116881, 0.094627, 0.397951, 0.11229, 0.109855, 0.108258, 0.107551, 0.116762, 0.121426, 0.142624, 0.147257, 0.132126]"
Cn1c(=O)c(SCC(=O)NCC2CCCO2)nc2ccccc12,"[-0.220849, -0.051535, 0.422905, -0.513858, 0.088421, 0.003553, -0.284329, 0.564594, -0.565629, -0.408716, -0.049664, 0.19001, -0.193314, -0.149367, 0.072298, -0.336285, -0.326912, 0.132699, -0.143415, -0.111174, -0.071007, -0.188352, 0.110068, 0.136004, 0.120203, 0.119984, 0.159525, 0.141438, 0.258205, 0.076332, 0.093134, 0.035564, 0.080247, 0.088454, 0.081199, 0.077666, 0.040055, 0.055805, 0.122766, 0.113469, 0.113679, 0.116128]"
Cn1c(=O)[nH]c2c(c1=O)CCC2Oc1ccccc1,"[-0.207767, -0.191907, 0.633072, -0.589412, -0.414866, 0.182838, -0.182933, 0.490148, -0.527309, -0.116983, -0.191923, 0.144851, -0.273035, 0.266481, -0.215811, -0.070458, -0.13915, -0.067896, -0.243901, 0.122477, 0.115225, 0.123587, 0.351446, 0.087275, 0.091166, 0.106659, 0.0931, 0.064041, 0.129371, 0.103452, 0.103435, 0.106957, 0.117769]"
O(n1c2nc(N)nc(N)c2nc1)CC(CO)CO,"[-0.169339, 0.037545, 0.249423, -0.565187, 0.613961, -0.692517, -0.605084, 0.451353, -0.643385, -0.090135, -0.38804, 0.08566, 0.006508, -0.078318, 0.088004, -0.532343, 0.099184, -0.577992, 0.351805, 0.352766, 0.355134, 0.346756, 0.128934, 0.066366, 0.073984, 0.089206, 0.05398, 0.053734, 0.388965, 0.032716, 0.061264, 0.355095]"
CCN1CCC2(CC1)OC[C@H](C(=O)O)N2C(=O)C=C(C)C,"[-0.362061, 0.015843, -0.217008, -0.011968, -0.260639, 0.406353, -0.257876, -0.009996, -0.332243, 0.036995, -0.023076, 0.644681, -0.527587, -0.560995, -0.290312, 0.544878, -0.558465, -0.364036, 0.301704, -0.394906, -0.392075, 0.102476, 0.111767, 0.104335, 0.055493, 0.058532, 0.046618, 0.071873, 0.108591, 0.100362, 0.099312, 0.108584, 0.058071, 0.037895, 0.088999, 0.070402, 0.1069, 0.422554, 0.109732, 0.132844, 0.130086, 0.112847, 0.125563, 0.120321, 0.128632]"
NS(=O)(=O)c1cc(Br)c2c(c1)S(=O)(=O)NCN2,"[-0.807261, 1.233593, -0.596304, -0.595991, -0.139682, -0.083236, 0.005048, -0.071557, 0.241118, -0.205497, -0.039927, 1.202763, -0.574179, -0.597609, -0.584869, 0.191226, -0.373345, 0.361191, 0.357591, 0.140849, 0.136149, 0.353506, 0.054684, 0.101785, 0.289953]"
CCOC(=O)C1=C(N2CCOCC2)c2ccccc2S1(=O)=O,"[-0.365045, 0.125834, -0.288309, 0.601089, -0.551671, -0.44919, 0.207725, -0.028022, -0.086654, 0.04741, -0.303071, 0.03972, -0.08335, 0.005804, -0.108356, -0.078603, -0.076146, -0.069044, -0.107457, 1.090044, -0.581821, -0.589024, 0.119207, 0.115632, 0.112826, 0.06648, 0.062329, 0.089447, 0.105729, 0.063097, 0.080636, 0.054946, 0.090718, 0.114571, 0.093256, 0.117897, 0.115365, 0.117897, 0.128109]"
OC(c1ccccc1)(c1ccccc1)c1nc[nH]n1,"[-0.543915, 0.22213, 0.011536, -0.127196, -0.091785, -0.107191, -0.090027, -0.132573, 0.039811, -0.124386, -0.09733, -0.107977, -0.103683, -0.120771, 0.230505, -0.434174, 0.151841, -0.117378, -0.325171, 0.380042, 0.110775, 0.102875, 0.10271, 0.102529, 0.104692, 0.100263, 0.10363, 0.101223, 0.103176, 0.112346, 0.124164, 0.319308]"
CC1(C)[C@]2(C(=O)N[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)CC[C@@]1(C)C(=O)O2,"[-0.373797, 0.134252, -0.392207, 0.116277, 0.502509, -0.543339, -0.453018, 0.294169, -0.242468, 0.050378, -0.191196, 0.049921, -0.196432, 0.053016, -0.196697, -0.240433, -0.244853, -0.209002, -0.168849, 0.007396, -0.357561, 0.564231, -0.503308, -0.334118, 0.123443, 0.119095, 0.114475, 0.12105, 0.116104, 0.123824, 0.295439, 0.093308, 0.082228, 0.046824, 0.074794, 0.069255, 0.047432, 0.070501, 0.071569, 0.047958, 0.071219, 0.070782, 0.085802, 0.087729, 0.079653, 0.093393, 0.108111, 0.106277, 0.097925, 0.096296, 0.117664, 0.120641, 0.122334]"
CN(C)CC(O)C(c1ccccc1)C1CCCCC1,"[-0.223167, -0.13077, -0.225032, -0.119089, 0.202646, -0.566612, -0.102618, 0.089614, -0.145425, -0.096776, -0.115044, -0.102588, -0.138244, 0.009877, -0.158574, -0.115469, -0.120237, -0.122183, -0.152943, 0.099868, 0.096451, 0.077185, 0.099016, 0.077268, 0.097566, 0.05844, 0.079802, 0.023232, 0.356588, 0.075777, 0.106152, 0.097504, 0.099299, 0.098247, 0.098652, 0.044492, 0.070991, 0.064137, 0.064004, 0.062945, 0.061212, 0.062196, 0.062093, 0.060845, 0.072137, 0.066536]"
COC(=O)C(c1ccccc1)N(C(=O)OC)c1ccccc1,"[-0.126414, -0.245336, 0.555574, -0.503072, -0.040641, 0.061313, -0.133046, -0.090193, -0.09949, -0.082085, -0.131142, -0.28417, 0.670664, -0.592351, -0.265433, -0.12034, 0.186805, -0.158015, -0.087512, -0.101783, -0.085241, -0.16287, 0.114647, 0.107828, 0.105739, 0.102106, 0.114219, 0.104819, 0.104115, 0.105564, 0.105499, 0.110493, 0.103959, 0.103057, 0.117338, 0.103641, 0.101785, 0.104527, 0.125443]"
CCN(C(=O)n1nnn(CC)c1=O)C1=CCCCC1,"[-0.357495, 0.029883, -0.195606, 0.582499, -0.541923, -0.17765, -0.074925, -0.118654, -0.069989, 0.025057, -0.35481, 0.537455, -0.511872, 0.151177, -0.167028, -0.108287, -0.124231, -0.112884, -0.190646, 0.103228, 0.118807, 0.105821, 0.079294, 0.080783, 0.091937, 0.094728, 0.116637, 0.119926, 0.125554, 0.118939, 0.08044, 0.079098, 0.068612, 0.069662, 0.076676, 0.070158, 0.096177, 0.083452]"
CC(=C1CCOC1=O)c1cccc(C(C)=C2CCOC2=O)c1,"[-0.384591, 0.151151, -0.150018, -0.182806, 0.071242, -0.29504, 0.572801, -0.536915, 0.07143, -0.150186, -0.077784, -0.150003, 0.0693, 0.149032, -0.383012, -0.148359, -0.183267, 0.072944, -0.295067, 0.571565, -0.534827, -0.186697, 0.136714, 0.133194, 0.120572, 0.097269, 0.10031, 0.075119, 0.074855, 0.115843, 0.10633, 0.114615, 0.135919, 0.120961, 0.132131, 0.098667, 0.099774, 0.074755, 0.07481, 0.11727]"
Cn1cc(-c2ncc(C(=O)n3ncc(C#N)c3N)s2)cn1,"[-0.256491, 0.230705, -0.077922, -0.092736, 0.193127, -0.357768, 0.087456, -0.17886, 0.501219, -0.499585, -0.039197, -0.287127, 0.032315, -0.21915, 0.306512, -0.482265, 0.379015, -0.610232, 0.07478, -0.02098, -0.320762, 0.130177, 0.131177, 0.135325, 0.143523, 0.115571, 0.139697, 0.354247, 0.355887, 0.132342]"
OCCN1CCN2C=C(C3CCCC4N(CCO)CCN34)CCC12,"[-0.545412, 0.102672, -0.078049, -0.257967, -0.047509, -0.031967, -0.17854, -0.101898, -0.045713, 0.093755, -0.174353, -0.103914, -0.190076, 0.201551, -0.25135, -0.079357, 0.096694, -0.558045, -0.042752, -0.042853, -0.249684, -0.130886, -0.22271, 0.210768, 0.352889, 0.045558, 0.064808, 0.064593, 0.080985, 0.051434, 0.072376, 0.070734, 0.058519, 0.092368, 0.01741, 0.072986, 0.076945, 0.064753, 0.070941, 0.080467, 0.07635, 0.012925, 0.078255, 0.052762, 0.037942, 0.06603, 0.365594, 0.058812, 0.078826, 0.054556, 0.054145, 0.082194, 0.075821, 0.081734, 0.092402, 0.021481]"
CN(C)C1COCC1OC(=O)C(O)(c1ccccc1)c1ccccc1,"[-0.226967, -0.160002, -0.225282, 0.023689, 0.003117, -0.290043, -0.007041, 0.130291, -0.288457, 0.533059, -0.500927, 0.151924, -0.531288, 0.017351, -0.120361, -0.090521, -0.099852, -0.087114, -0.141596, 0.037235, -0.122487, -0.103102, -0.105226, -0.09259, -0.123737, 0.099792, 0.075566, 0.1042, 0.103333, 0.079094, 0.104658, 0.075526, 0.073486, 0.058307, 0.079382, 0.068689, 0.076215, 0.381605, 0.110986, 0.103794, 0.104631, 0.106149, 0.094456, 0.116512, 0.105211, 0.102095, 0.100348, 0.09589]"
Cc1csc(S(=O)Cc2ncc(-c3cccs3)o2)n1,"[-0.389549, 0.294974, -0.288921, 0.135506, 0.015304, 0.588094, -0.572271, -0.349088, 0.413079, -0.419859, -0.081415, 0.170901, -0.055905, -0.144993, -0.110944, -0.190402, 0.096023, -0.208725, -0.36449, 0.134645, 0.13092, 0.12957, 0.17751, 0.159518, 0.173516, 0.142298, 0.13141, 0.126859, 0.156433]"
CC(C)(C)OC(=O)n1c(CCO)cc2ccccc12,"[-0.42346, 0.452725, -0.440257, -0.441024, -0.335813, 0.705514, -0.547569, -0.218672, 0.198262, -0.219622, 0.133322, -0.562862, -0.312237, 0.035596, -0.141188, -0.122973, -0.108362, -0.188621, 0.138976, 0.125845, 0.125855, 0.125047, 0.126307, 0.129727, 0.128749, 0.129525, 0.129305, 0.12629, 0.110484, 0.110717, 0.038806, 0.042288, 0.378412, 0.14292, 0.111709, 0.100743, 0.103516, 0.112023]"
CC(C)C1CN(C)CCc2cc(Br)[nH]c21,"[-0.362456, 0.104385, -0.365921, -0.077692, -0.056299, -0.174104, -0.230991, -0.019976, -0.161666, -0.010263, -0.32019, 0.148384, -0.125002, -0.316186, 0.1063, 0.101285, 0.108494, 0.109751, 0.048137, 0.107957, 0.102146, 0.106138, 0.067118, 0.067773, 0.048996, 0.095766, 0.096701, 0.075158, 0.064732, 0.044226, 0.090988, 0.07935, 0.148587, 0.298372]"
Clc1nssc1=Nc1sc(CC)nn1,"[-0.039928, 0.245276, -0.316291, 0.188458, 0.024096, 0.16782, -0.359342, 0.272893, 0.0206, 0.178195, -0.135056, -0.314981, -0.233533, -0.242, 0.104979, 0.11091, 0.113806, 0.110757, 0.103341]"
Cn1nccc1C1Cc2ccc(Br)cc2C1,"[-0.247687, 0.170838, -0.366446, -0.018297, -0.305616, 0.084223, 0.006698, -0.18719, 0.057585, -0.128008, -0.155581, 0.111046, -0.150484, -0.19933, 0.082518, -0.190192, 0.115666, 0.115339, 0.13437, 0.117256, 0.144115, 0.067774, 0.089853, 0.09373, 0.11599, 0.122494, 0.129106, 0.093276, 0.096952]"
O=c1n(CC)nc(-c2ccccc2)c2c1N(C)CC(C#N)=C2C,"[-0.533587, 0.375545, 0.055853, 0.006004, -0.350487, -0.320599, 0.145859, 0.040212, -0.129434, -0.087242, -0.100555, -0.092757, -0.125849, -0.160222, 0.068334, 0.005535, -0.228877, -0.043347, -0.081902, 0.278813, -0.469561, 0.152618, -0.377239, 0.090463, 0.081131, 0.113716, 0.111695, 0.11908, 0.110583, 0.103967, 0.105575, 0.107131, 0.107782, 0.119181, 0.116066, 0.113704, 0.07381, 0.105112, 0.132085, 0.129816, 0.131991]"
CSC1=Nc2sc3c(c2C(NCCCO)N1)CC(C)(C)OC3,"[-0.326054, -0.090323, 0.358628, -0.483773, 0.149703, -0.006924, -0.095608, 0.030998, -0.174343, 0.299239, -0.468499, 0.020215, -0.203928, 0.128395, -0.565695, -0.423016, -0.242161, 0.38141, -0.430978, -0.420979, -0.324507, 0.05618, 0.152355, 0.135606, 0.136407, 0.051064, 0.257213, 0.034838, 0.067704, 0.087252, 0.083343, 0.062322, 0.035407, 0.371296, 0.30548, 0.101307, 0.090426, 0.124009, 0.11444, 0.124159, 0.119805, 0.120265, 0.11691, 0.057242, 0.083169]"
O=C(C1CSC(c2cccnc2)N1)n1ccc2ccccc12,"[-0.470849, 0.491142, 0.041048, -0.179166, -0.184824, 0.12001, 0.001537, -0.0854, -0.14159, 0.077399, -0.340243, 0.044376, -0.425203, -0.126489, -0.044413, -0.212578, 0.030741, -0.133073, -0.114573, -0.093893, -0.174858, 0.134083, 0.069746, 0.111486, 0.115624, 0.094444, 0.10803, 0.119079, 0.086943, 0.091804, 0.268267, 0.123393, 0.145197, 0.112874, 0.105867, 0.107275, 0.126785]"
CCCNS(=O)(=O)c1cnc(Cl)c(Br)c1,"[-0.32397, -0.118731, 0.043581, -0.560186, 1.158863, -0.556634, -0.575353, -0.140949, 0.118809, -0.318607, 0.264288, -0.084596, 0.013505, -0.056137, -0.055929, 0.096737, 0.101561, 0.104252, 0.073159, 0.079617, 0.071355, 0.078086, 0.324065, 0.119422, 0.14379]"
Cc1ccnc(C2COc3c2coc3Br)c1,"[-0.377519, 0.217217, -0.225118, 0.1063, -0.404271, 0.242784, -0.062331, 0.052156, -0.214213, 0.091573, -0.096071, 0.000919, -0.154953, 0.041951, -0.061407, -0.259115, 0.128037, 0.124447, 0.124114, 0.123874, 0.0826, 0.099482, 0.087231, 0.079843, 0.130197, 0.122274]"
CNc1cc(C(=O)O)c(Nc2ccccc2)c(F)c1N,"[-0.176861, -0.387134, 0.075127, -0.178705, -0.222518, 0.639077, -0.585989, -0.546061, 0.158368, -0.372209, 0.226085, -0.178281, -0.086021, -0.121347, -0.084551, -0.189025, 0.035444, -0.122831, 0.157686, -0.600165, 0.092503, 0.07622, 0.097756, 0.256926, 0.122664, 0.415241, 0.294934, 0.12096, 0.103619, 0.102908, 0.102044, 0.121453, 0.320024, 0.332662]"
CCCCc1cnc(NC(P(=O)(O)O)P(=O)(O)O)s1,"[-0.329675, -0.073711, -0.120631, -0.144983, -0.027723, -0.045297, -0.492104, 0.303583, -0.309779, -0.386778, 1.358154, -0.802419, -0.677514, -0.67552, 1.363263, -0.795309, -0.680178, -0.686193, 0.006785, 0.09745, 0.09705, 0.100202, 0.063859, 0.061399, 0.064017, 0.072958, 0.087292, 0.090504, 0.115618, 0.325003, 0.180904, 0.45912, 0.469942, 0.459038, 0.471675]"
S=C1NC(=NN=C(COc2ccccc2)C)S[C@H]1CC,"[-0.417771, 0.297245, -0.315567, 0.302752, -0.298243, -0.279464, 0.302956, -0.027346, -0.229393, 0.263555, -0.250139, -0.065542, -0.145106, -0.07374, -0.221098, -0.405487, -0.081733, -0.036761, -0.088548, -0.327082, 0.337533, 0.087915, 0.087163, 0.122191, 0.103557, 0.103183, 0.103982, 0.129404, 0.125419, 0.14164, 0.146185, 0.123576, 0.085848, 0.086503, 0.106294, 0.111269, 0.094849]"
Cn1cnnc1SC1CC(C(C)(C)C)CCC1C#N,"[-0.220043, 0.02234, 0.039415, -0.277818, -0.300729, 0.181114, -0.093475, 0.024836, -0.196848, -0.024737, 0.238604, -0.389855, -0.386214, -0.383151, -0.151544, -0.14327, -0.020666, 0.286296, -0.46258, 0.122377, 0.131594, 0.119295, 0.137625, 0.094643, 0.08395, 0.090194, 0.052688, 0.108063, 0.108786, 0.109366, 0.10338, 0.10588, 0.108062, 0.109353, 0.112873, 0.102426, 0.075834, 0.080551, 0.087712, 0.094917, 0.118755]"
N#Cc1nccnc1N1CCCC2(CC=CCC2)C1,"[-0.428705, 0.262081, 0.043811, -0.268567, -0.000346, 0.089459, -0.337571, 0.269311, -0.123079, -0.034285, -0.151932, -0.176467, 0.130702, -0.166578, -0.118089, -0.126422, -0.110636, -0.180133, -0.090536, 0.105007, 0.105013, 0.080307, 0.086501, 0.081644, 0.084473, 0.085119, 0.07348, 0.085399, 0.083871, 0.090812, 0.087959, 0.075633, 0.081338, 0.071566, 0.081743, 0.081187, 0.076928]"
O=c1cc[nH]c(NCc2cccc(F)c2Cl)c1,"[-0.584882, 0.472638, -0.318387, 0.089808, -0.322668, 0.375834, -0.431076, -0.008769, 0.033736, -0.16158, -0.064766, -0.221067, 0.245153, -0.145251, -0.02832, -0.062853, -0.42091, 0.140909, 0.11142, 0.310808, 0.276879, 0.08557, 0.093226, 0.115779, 0.114272, 0.148698, 0.155798]"
COC(=O)c1nn(-c2cccc(Cl)c2)cc1C#N,"[-0.125972, -0.236362, 0.563051, -0.500812, 0.014145, -0.254591, 0.166465, 0.163357, -0.167171, -0.046256, -0.163898, 0.179602, -0.123152, -0.240236, -0.064706, -0.05014, 0.29721, -0.430237, 0.108854, 0.115089, 0.109209, 0.12956, 0.123078, 0.132877, 0.14268, 0.158357]"
CC1CCc2c(sc3ncnc(-n4cnnc4S(C)=O)c23)C1,"[-0.367169, 0.090359, -0.155121, -0.149661, 0.018889, 0.018121, 0.018287, 0.194898, -0.376636, 0.265939, -0.417094, 0.332792, -0.084578, 0.103029, -0.240516, -0.266233, 0.106055, 0.614577, -0.465931, -0.571966, -0.122134, -0.190831, 0.105158, 0.105198, 0.106926, 0.054871, 0.07886, 0.082836, 0.078352, 0.08988, 0.088486, 0.148249, 0.171478, 0.171153, 0.161926, 0.100412, 0.101137]"
Cc1ncncc1C1NCCC1NC(=O)OC(C)(C)C,"[-0.413407, 0.314169, -0.426177, 0.247506, -0.392145, 0.099815, -0.090191, 0.080447, -0.456493, 0.020002, -0.20559, 0.140539, -0.50566, 0.727884, -0.5928, -0.38337, 0.453395, -0.421297, -0.435499, -0.438918, 0.134375, 0.129123, 0.137355, 0.078207, 0.087645, 0.066109, 0.254739, 0.068624, 0.047789, 0.09153, 0.095315, 0.067627, 0.311918, 0.12007, 0.12044, 0.120491, 0.125045, 0.120809, 0.12706, 0.127517, 0.123937, 0.122065]"
Cc1ccc(C(=O)N(c2cccc(O)c2)S(C)(=O)=O)o1,"[-0.410119, 0.320479, -0.279002, -0.149345, 0.047695, 0.487298, -0.514464, -0.39242, 0.198931, -0.206567, -0.045825, -0.253464, 0.334774, -0.505819, -0.267919, 1.255563, -0.53635, -0.573394, -0.559098, -0.160267, 0.140205, 0.135586, 0.139162, 0.156231, 0.15259, 0.128909, 0.107086, 0.129245, 0.401492, 0.147526, 0.203774, 0.181976, 0.185533]"
Clc1ccc([C@]23CCNC[C@@]2(Cn2cccc2)C3)cc1Cl,"[-0.120679, 0.079471, -0.136968, -0.131267, 0.077132, 0.065614, -0.184422, 0.018044, -0.443428, -0.016345, 0.068072, -0.092384, 0.063716, -0.113079, -0.227158, -0.230005, -0.123605, -0.328306, -0.191009, 0.095491, -0.116311, 0.140041, 0.125927, 0.088579, 0.077805, 0.072373, 0.040165, 0.253022, 0.063178, 0.045808, 0.086954, 0.098721, 0.121988, 0.128103, 0.126008, 0.124144, 0.126276, 0.129491, 0.138842]"
O=S(=O)(c1c(N2CCCC2)ccc2nonc12)N1CCCC1,"[-0.57318, 1.119569, -0.59435, -0.352107, 0.236671, -0.025058, -0.034925, -0.133658, -0.143131, -0.04359, -0.155955, -0.095377, 0.125489, -0.224722, 0.067265, -0.237036, 0.147599, -0.324456, -0.011821, -0.142985, -0.138953, -0.012095, 0.078595, 0.084613, 0.088282, 0.083057, 0.09155, 0.080851, 0.09413, 0.084833, 0.131451, 0.138505, 0.084929, 0.061831, 0.074102, 0.076783, 0.078353, 0.075516, 0.073013, 0.066409]"
CC#CCN(C1CC1)S(=O)(=O)c1ccc(C#N)cc1,"[-0.282103, -0.043685, -0.170286, 0.054998, -0.332861, 0.090839, -0.254373, -0.23156, 1.10644, -0.578685, -0.569018, -0.081441, -0.06131, -0.099904, 0.077039, 0.271014, -0.420854, -0.097304, -0.060526, 0.131583, 0.131305, 0.132102, 0.108469, 0.087019, 0.069262, 0.119064, 0.114785, 0.120575, 0.121473, 0.137221, 0.140162, 0.139261, 0.131296]"
CC(=O)N=c1sc(C(C)=O)nn1-c1cccc(C)c1,"[-0.47403, 0.669982, -0.540978, -0.53704, 0.298572, 0.033633, 0.028583, 0.526114, -0.466746, -0.44238, -0.225789, 0.063875, 0.163807, -0.178973, -0.072645, -0.166923, 0.177353, -0.373928, -0.235304, 0.144883, 0.146413, 0.155701, 0.162549, 0.152191, 0.158673, 0.123412, 0.109908, 0.111905, 0.121993, 0.119887, 0.120697, 0.124606]"
Fc1c(=O)[nH]c(=O)n(C(OCCO)C(=O)NO)c1,"[-0.11226, 0.0624, 0.496571, -0.503875, -0.467085, 0.638294, -0.574216, -0.195174, 0.159656, -0.311686, 0.014791, 0.083124, -0.534176, 0.452392, -0.490952, -0.239507, -0.381525, -0.042036, 0.366398, 0.100367, 0.076471, 0.075869, 0.077384, 0.058965, 0.34785, 0.302358, 0.38083, 0.158769]"
COc1cnc(-c2cnncc2Br)o1,"[-0.127328, -0.192889, 0.370721, -0.216449, -0.342909, 0.323827, -0.038223, 0.045358, -0.189953, -0.168928, 0.010376, 0.07591, -0.061787, -0.234402, 0.109101, 0.109945, 0.123563, 0.160183, 0.119877, 0.124008]"
[O-][N+](=O)/C(C(=O)OCC)=C/c1c2c(n(C)c1)cccc2,"[-0.405982, 0.596824, -0.42225, -0.140576, 0.580791, -0.503607, -0.290569, 0.131438, -0.375355, -0.036727, -0.051298, -0.021887, 0.096413, 0.058712, -0.230716, -0.054764, -0.17995, -0.098339, -0.115796, -0.121747, 0.07176, 0.068909, 0.111684, 0.118204, 0.122659, 0.134044, 0.13454, 0.119883, 0.119767, 0.138071, 0.117766, 0.108117, 0.107097, 0.112886]"
S=C(n1nc(-c2ccc(NC(=S)NC)cc2)nc1N)NC,"[-0.515079, 0.358584, -0.034235, -0.395512, 0.327684, 0.005269, -0.087373, -0.164249, 0.237553, -0.411761, 0.42878, -0.561776, -0.318808, -0.163226, -0.190923, -0.096186, -0.575645, 0.535765, -0.643129, -0.265564, -0.165346, 0.113506, 0.125801, 0.305616, 0.292819, 0.095638, 0.097443, 0.109567, 0.126721, 0.109608, 0.36297, 0.326664, 0.302153, 0.104577, 0.104182, 0.117912]"
CC1COCC(C)N1CN1C(=O)C(=O)c2ccccc21,"[-0.387463, 0.128052, 0.017648, -0.295896, 0.007842, 0.126582, -0.38713, -0.26544, 0.079094, -0.207377, 0.404236, -0.456574, 0.339574, -0.390443, -0.145088, -0.041013, -0.136301, -0.029771, -0.186248, 0.186731, 0.111603, 0.115068, 0.119353, 0.037573, 0.075523, 0.052641, 0.076718, 0.048605, 0.055456, 0.111679, 0.113205, 0.107242, 0.081738, 0.075555, 0.117096, 0.111467, 0.112595, 0.115868]"
O=C(OCC)C1=NNC2(C(=O)N(c3cc(C)ccc3)C(=O)C2)C1,"[-0.526659, 0.544402, -0.281835, 0.119043, -0.36383, 0.059774, -0.180361, -0.259127, 0.160668, 0.458742, -0.464843, -0.245454, 0.203046, -0.239483, 0.176974, -0.373625, -0.171096, -0.07603, -0.189452, 0.562848, -0.48699, -0.353132, -0.240362, 0.0685, 0.068668, 0.116104, 0.117574, 0.116845, 0.286848, 0.126654, 0.12127, 0.118785, 0.119943, 0.112396, 0.108964, 0.128136, 0.151545, 0.15132, 0.125832, 0.127396]"
Fc1c([N+]([O-])=O)cc([N+]([O-])=O)c2c1C(C)(C)CCC2,"[-0.101499, 0.259536, -0.049366, 0.601865, -0.384807, -0.377533, -0.121671, -0.00757, 0.587087, -0.384481, -0.373551, 0.107986, -0.098784, 0.217526, -0.393886, -0.389721, -0.184009, -0.119702, -0.178883, 0.155104, 0.113323, 0.116725, 0.113391, 0.110049, 0.114555, 0.120345, 0.087595, 0.084284, 0.084597, 0.075728, 0.10858, 0.10719]"
Cc1c(N2CC(C(=O)O)CC2=O)c2ccccc2n1C,"[-0.382405, 0.127051, -0.032975, -0.15786, -0.032408, -0.104733, 0.666989, -0.547595, -0.563578, -0.284607, 0.521946, -0.563828, -0.063299, -0.131773, -0.130947, -0.110035, -0.191542, 0.104838, -0.027108, -0.213591, 0.140076, 0.125275, 0.132091, 0.079691, 0.076928, 0.114018, 0.43054, 0.126761, 0.129402, 0.103163, 0.100523, 0.101103, 0.114314, 0.113652, 0.124119, 0.105803]"
c1coc(CNc2nc3ccccc3c3nnc(C4CC4)n23)c1,"[-0.201202, 0.015426, -0.149315, 0.190965, -0.043718, -0.449963, 0.492939, -0.488895, 0.218187, -0.16103, -0.078363, -0.099539, -0.098161, -0.056338, 0.244365, -0.306097, -0.289133, 0.273907, -0.092683, -0.216447, -0.205354, -0.172653, -0.25256, 0.143156, 0.120777, 0.09806, 0.084706, 0.28921, 0.121865, 0.106239, 0.113135, 0.11553, 0.103786, 0.121491, 0.112708, 0.120551, 0.118455, 0.155992]"
COC12CCC(CC1)C(CC(=O)O)(c1ccc(F)cc1)C2,"[-0.124605, -0.308038, 0.295296, -0.215539, -0.135109, -0.047362, -0.139854, -0.20928, 0.124656, -0.339013, 0.709339, -0.559853, -0.558363, 0.021868, -0.104989, -0.236792, 0.296718, -0.171962, -0.232457, -0.105762, -0.26216, 0.09885, 0.076256, 0.076089, 0.081112, 0.083328, 0.070837, 0.078185, 0.062677, 0.074506, 0.069934, 0.079941, 0.089032, 0.130715, 0.121717, 0.418198, 0.114927, 0.140259, 0.137372, 0.113993, 0.094963, 0.090366]"
CCNC(=O)C(C)(C)S(=O)(=O)c1ccc(Br)cc1,"[-0.357874, 0.07443, -0.401567, 0.529865, -0.569896, -0.005252, -0.381408, -0.381103, 1.033633, -0.573171, -0.575057, -0.109612, -0.054921, -0.134461, 0.136005, -0.118287, -0.134559, -0.053971, 0.113575, 0.114321, 0.11939, 0.061306, 0.056032, 0.303365, 0.130209, 0.137662, 0.125813, 0.1275, 0.12265, 0.134783, 0.130913, 0.135078, 0.134265, 0.130343]"
CN1CCN(CCCN2CN=C(NS(C)(=O)=O)NC2)CC1,"[-0.230063, -0.187416, -0.05063, -0.048778, -0.206824, -0.026073, -0.176228, -0.018681, -0.248714, 0.144798, -0.579888, 0.547494, -0.604221, 1.288068, -0.541272, -0.586249, -0.586222, -0.474573, 0.132656, -0.053525, -0.045193, 0.099528, 0.070242, 0.094615, 0.059563, 0.080799, 0.054506, 0.05103, 0.03765, 0.063741, 0.083813, 0.072651, 0.052368, 0.05858, 0.060594, 0.036304, 0.339175, 0.193995, 0.197844, 0.195345, 0.291856, 0.069463, 0.035415, 0.081367, 0.061939, 0.058165, 0.050987]"
Cc1ccc([N+](=O)[O-])c2c1C(N1CC(C)OC(C)C1)C(C)(C)O2,"[-0.375693, 0.180404, -0.188948, -0.104246, -0.062698, 0.598786, -0.432049, -0.40552, 0.220615, -0.129036, 0.010835, -0.182239, -0.116767, 0.224869, -0.397144, -0.331947, 0.223666, -0.396685, -0.116406, 0.33759, -0.416846, -0.424059, -0.242794, 0.128351, 0.113792, 0.127818, 0.122091, 0.128331, 0.07067, 0.063122, 0.086344, 0.028877, 0.11611, 0.117863, 0.118463, 0.027395, 0.117786, 0.11953, 0.116529, 0.066276, 0.083523, 0.124461, 0.128392, 0.13488, 0.131198, 0.126973, 0.127537]"
COC(=O)C(OC1CCNCC1)c1ccccc1,"[-0.123813, -0.252608, 0.567766, -0.510046, 0.013311, -0.299504, 0.219096, -0.219673, 0.03174, -0.463926, 0.026212, -0.232905, 0.040024, -0.117715, -0.095393, -0.101969, -0.096132, -0.145628, 0.110717, 0.10647, 0.105932, 0.069576, 0.029582, 0.088294, 0.078653, 0.062527, 0.05648, 0.238575, 0.055272, 0.060349, 0.088262, 0.082329, 0.108047, 0.10568, 0.101786, 0.103151, 0.109481]"
CC[C@@H](C)Oc1ccccc1-c1cc(C(=N)N)c(COC)o1,"[-0.320252, -0.151854, 0.241434, -0.395116, -0.257531, 0.242346, -0.241453, -0.065649, -0.142099, -0.105697, -0.092809, 0.207123, -0.276135, -0.139897, 0.518697, -0.776825, -0.695135, 0.163294, -0.01409, -0.237132, -0.136707, -0.183612, 0.100252, 0.099476, 0.106173, 0.084832, 0.07794, 0.037418, 0.123283, 0.119186, 0.116476, 0.119399, 0.10633, 0.10394, 0.109914, 0.151964, 0.294395, 0.325189, 0.339168, 0.090201, 0.082266, 0.082214, 0.104881, 0.0842]"
CON(C)C(=O)/C=C\[C@@]1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,"[-0.163817, -0.174169, -0.024623, -0.252857, 0.48735, -0.498721, -0.225344, -0.067473, 0.040136, -0.388257, -0.064684, 0.654833, -0.534766, -0.519572, -0.240912, 0.55239, -0.4677, -0.308364, -0.03757, 1.019072, -0.543646, -0.563303, 0.099686, 0.11596, 0.095721, 0.113365, 0.128007, 0.120501, 0.138868, 0.117781, 0.137903, 0.132757, 0.134681, 0.121043, 0.42249, 0.156314, 0.160087, 0.126835]"
CCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]12,"[-0.350231, 0.016973, -0.226195, -0.029664, -0.149649, -0.159426, 0.04374, -0.200441, -0.000561, -0.176236, -0.029755, -0.056846, -0.220944, -0.023611, -0.145787, -0.109811, -0.183168, 0.102699, 0.054447, 0.102384, 0.105038, 0.100434, 0.037911, 0.062539, 0.054292, 0.067161, 0.077552, 0.068554, 0.073334, 0.077806, 0.095422, 0.060647, 0.074326, 0.073453, 0.058341, 0.030361, 0.066135, 0.051675, 0.03883, 0.075608, 0.068732, 0.064136, 0.06566, 0.06978, 0.073533, 0.01693, 0.033888]"
C#CCS(=O)(=O)c1cc(OC)c(OC)cc1C(=O)O,"[-0.357247, 0.053772, -0.286475, 1.091566, -0.569611, -0.58145, -0.125365, -0.182715, 0.173023, -0.176611, -0.131997, 0.167544, -0.176209, -0.133683, -0.217878, -0.0467, 0.654007, -0.537968, -0.534013, 0.249604, 0.171185, 0.176854, 0.145617, 0.099325, 0.097598, 0.097964, 0.102035, 0.115087, 0.105047, 0.132447, 0.425246]"
O=c1cc(C(F)F)c2cn(Cc3ccccc3)nc2[nH]1,"[-0.589495, 0.569333, -0.284468, 0.022397, 0.428437, -0.217467, -0.216498, -0.138595, -0.107823, 0.201027, -0.092075, 0.069459, -0.151606, -0.088505, -0.099377, -0.089985, -0.138811, -0.43226, 0.310094, -0.383364, 0.149399, 0.050196, 0.138726, 0.101057, 0.116361, 0.108857, 0.103722, 0.105734, 0.107675, 0.110085, 0.337769]"
COC(=O)c1occc1C=C1SC(CC(=O)C(C)(C)C)=NC1=O,"[-0.122878, -0.239354, 0.530815, -0.510454, 0.005181, -0.116759, 0.076616, -0.241121, 0.05502, -0.055107, -0.092911, -0.048967, 0.32601, -0.327809, 0.46628, -0.447958, 0.158007, -0.378309, -0.379591, -0.386971, -0.464056, 0.559025, -0.46207, 0.11278, 0.106242, 0.106619, 0.128467, 0.154967, 0.133053, 0.158192, 0.148006, 0.109881, 0.118972, 0.125655, 0.115513, 0.112242, 0.113344, 0.11174, 0.118749, 0.122941]"
C=C[C@H]1NCCc2c(O)c(Br)cc(Cl)c21,"[-0.318827, -0.092545, 0.127396, -0.446454, 0.016301, -0.166831, -0.007281, 0.218665, -0.463354, -0.022286, -0.095553, -0.193332, 0.094014, -0.119306, -0.027065, 0.129162, 0.132103, 0.099085, 0.056794, 0.253765, 0.036219, 0.075436, 0.097946, 0.093133, 0.381579, 0.141235]"
O=c1n(CC#C)c2c(c3c1cccc3)C(=O)c1c(cccc1)C2=O,"[-0.517782, 0.468311, -0.101017, 0.002829, 0.020912, -0.370513, 0.076886, -0.170317, 0.096852, -0.088012, -0.085164, -0.086235, -0.065384, -0.136805, 0.412017, -0.432699, -0.048043, -0.053743, -0.083768, -0.079897, -0.069287, -0.086559, 0.378792, -0.397358, 0.122573, 0.117467, 0.250099, 0.117951, 0.110192, 0.111906, 0.121612, 0.118774, 0.1157, 0.112219, 0.11749]"
O=C(O)C(CO)Nc1nccc2cccc(Br)c12,"[-0.539414, 0.654533, -0.52089, -0.027978, 0.091014, -0.561046, -0.415124, 0.36532, -0.407332, 0.090292, -0.237955, 0.123452, -0.148357, -0.055864, -0.156038, 0.097168, -0.116799, -0.102734, 0.430713, 0.092387, 0.049012, 0.079845, 0.368467, 0.27426, 0.091908, 0.124512, 0.117939, 0.113144, 0.125566]"
n1c(C=Nc2n[nH]c(N=Cc3ncccc3)n2)cccc1,"[-0.366956, 0.190762, 0.124552, -0.36, 0.432729, -0.32199, -0.175979, 0.453711, -0.378956, 0.137572, 0.188183, -0.363857, 0.102197, -0.131687, -0.040679, -0.140662, -0.537004, -0.145871, -0.039164, -0.136685, 0.097652, 0.090153, 0.33152, 0.095343, 0.088639, 0.12302, 0.119036, 0.117736, 0.122766, 0.116651, 0.120754, 0.086514]"
Oc1ccc2ccccc2c1CCC(O)c1ccccn1,"[-0.493668, 0.261448, -0.237843, -0.12258, 0.045724, -0.13983, -0.119298, -0.095467, -0.147796, 0.032415, -0.062896, -0.14176, -0.200656, 0.193228, -0.54846, 0.18091, -0.187943, -0.034532, -0.160962, 0.098962, -0.371851, 0.405181, 0.125731, 0.109254, 0.106716, 0.103308, 0.104072, 0.100078, 0.079635, 0.088844, 0.091924, 0.078794, 0.058183, 0.361543, 0.123865, 0.112056, 0.119214, 0.084457]"
Clc1ncnc2[nH]nc(I)c12,"[-0.073701, 0.340868, -0.420609, 0.292866, -0.427879, 0.350057, -0.161153, -0.227862, 0.112574, -0.018823, -0.195863, 0.09368, 0.335843]"
O=S(=O)(C=Cc1ccccc1)N[C@H]1CCC[C@@H](O)C1,"[-0.59304, 1.213441, -0.607916, -0.322372, -0.015372, 0.084525, -0.133537, -0.09363, -0.093617, -0.092592, -0.128765, -0.592865, 0.192787, -0.199625, -0.111047, -0.21583, 0.268636, -0.596198, -0.245404, 0.162373, 0.126914, 0.115063, 0.109911, 0.108423, 0.109399, 0.107848, 0.321472, 0.053429, 0.088388, 0.083298, 0.074272, 0.070537, 0.08438, 0.07808, 0.019183, 0.377553, 0.093956, 0.097944]"
Cc1ccc(-n2cccc2CC(=O)NC(C)c2cccnc2)cc1,"[-0.378304, 0.153062, -0.144441, -0.173671, 0.150717, -0.034423, -0.098346, -0.193039, -0.249557, 0.136064, -0.316524, 0.592367, -0.590759, -0.455299, 0.181842, -0.389377, -0.003292, -0.080127, -0.133947, 0.07698, -0.349218, 0.048577, -0.158217, -0.145855, 0.119125, 0.118348, 0.119837, 0.110744, 0.128294, 0.119991, 0.126473, 0.132322, 0.132155, 0.113198, 0.301115, 0.055179, 0.121548, 0.122469, 0.123611, 0.105664, 0.115942, 0.08438, 0.07966, 0.112268, 0.112464]"
Ic1n(CC(=O)OCC)cnc1[N+]([O-])=O,"[0.050923, -0.015154, 0.006199, -0.185689, 0.58782, -0.525777, -0.279609, 0.128837, -0.360701, 0.132685, -0.379057, 0.085725, 0.589111, -0.361682, -0.388853, 0.133935, 0.154622, 0.068933, 0.069451, 0.114371, 0.119417, 0.120769, 0.133725]"
O=C1CN2CCc3ccccc3C2c2sccc21,"[-0.484089, 0.442877, -0.168003, -0.214266, -0.02264, -0.18388, 0.077935, -0.150452, -0.097259, -0.103158, -0.140193, -0.002608, 0.060901, -0.024852, 0.096944, -0.19052, -0.113584, -0.109844, 0.107677, 0.108811, 0.049041, 0.080806, 0.09482, 0.092102, 0.106916, 0.104202, 0.104677, 0.102894, 0.082068, 0.157712, 0.134963]"
COc1nccnc1N1CCC(CO)(CCc2ccccc2)CC1,"[-0.132556, -0.190069, 0.290902, -0.378718, 0.007641, 0.002197, -0.355938, 0.199287, -0.168466, -0.022949, -0.198787, 0.114062, 0.066909, -0.52992, -0.174365, -0.17263, 0.113359, -0.155281, -0.09682, -0.119161, -0.09904, -0.160707, -0.199377, -0.03461, 0.09917, 0.101921, 0.110141, 0.094792, 0.095005, 0.057255, 0.080756, 0.082317, 0.090819, 0.041726, 0.043033, 0.367463, 0.074185, 0.078594, 0.079814, 0.078874, 0.104693, 0.100505, 0.100558, 0.10092, 0.105816, 0.084033, 0.086826, 0.081769, 0.054053]"
CC1CC(NC(=O)c2cccc3nccn23)C(=O)N1c1ccccc1,"[-0.395681, 0.186585, -0.231812, 0.065791, -0.41041, 0.506506, -0.532563, 0.031999, -0.178323, -0.076698, -0.17529, 0.280956, -0.469412, 0.012102, -0.146801, 0.039773, 0.458538, -0.527819, -0.21158, 0.196513, -0.187959, -0.087505, -0.114749, -0.082644, -0.179811, 0.112808, 0.125407, 0.118788, 0.046641, 0.10432, 0.106016, 0.104238, 0.297798, 0.128965, 0.117533, 0.143011, 0.120573, 0.139418, 0.11708, 0.107603, 0.104343, 0.107847, 0.127906]"
Cn1ccnc1-c1cn(CC(c2ccccn2)N2CCOCC2)nn1,"[-0.218658, 0.040406, -0.147737, -0.04937, -0.438586, 0.218063, 0.044522, -0.117131, 0.155454, -0.102066, 0.020769, 0.187316, -0.179024, -0.027258, -0.14891, 0.099738, -0.349444, -0.216076, -0.080547, 0.048263, -0.305871, 0.05384, -0.069787, -0.166999, -0.245089, 0.11431, 0.125009, 0.113398, 0.134584, 0.116109, 0.151047, 0.109144, 0.105294, 0.067031, 0.120025, 0.109672, 0.120553, 0.086313, 0.070777, 0.091445, 0.063993, 0.042231, 0.046518, 0.072893, 0.071193, 0.062642]"
O=C(O)c1ncccc1OCSc1ccccc1,"[-0.535875, 0.656008, -0.531386, 0.006337, -0.319691, 0.083492, -0.113714, -0.136882, 0.193498, -0.244698, 0.02848, -0.150754, 0.073458, -0.140416, -0.085412, -0.105839, -0.085398, -0.137454, 0.436265, 0.094453, 0.12607, 0.134395, 0.104171, 0.1048, 0.112882, 0.108371, 0.105216, 0.105512, 0.114113]"
s1c(N)c(C#N)c(C)c1C(=O)N1CCC(C(=O)N)CC1,"[0.04467, 0.244586, -0.608522, -0.199188, 0.308646, -0.486159, 0.130334, -0.362361, -0.211452, 0.500599, -0.541464, -0.179985, -0.033097, -0.169617, -0.109368, 0.615484, -0.580487, -0.732861, -0.164605, -0.025128, 0.353375, 0.362547, 0.123681, 0.129515, 0.133769, 0.071689, 0.080569, 0.080925, 0.096194, 0.081615, 0.355159, 0.345901, 0.093559, 0.088236, 0.071932, 0.091312]"
COC(=O)Cn1nc(-c2snnc2C)oc1=O,"[-0.125326, -0.244959, 0.593279, -0.508745, -0.186592, -0.032626, -0.341778, 0.373095, -0.163187, 0.195642, -0.166085, -0.152169, 0.245164, -0.391688, -0.266468, 0.622434, -0.509359, 0.109455, 0.109468, 0.115608, 0.149811, 0.146864, 0.144102, 0.141878, 0.142183]"
CC(Nc1nn2c(nc3cc(-c4nccs4)ccc23)[nH]1)C(=O)O,"[-0.373841, 0.078555, -0.421003, 0.472771, -0.445879, 0.046337, 0.42215, -0.578532, 0.155535, -0.192503, 0.012602, 0.16652, -0.385423, 0.02885, -0.224048, 0.045464, -0.149404, -0.160887, 0.067214, -0.406888, 0.640208, -0.572959, -0.537454, 0.131612, 0.133355, 0.131124, 0.10352, 0.32016, 0.1344, 0.119284, 0.171491, 0.113925, 0.134164, 0.379018, 0.440562]"
CN(C)S(=O)(=O)c1ccccc1-c1nc(-c2cccnc2)cs1,"[-0.217629, -0.218213, -0.213742, 1.07268, -0.554412, -0.526914, -0.126371, -0.079592, -0.076508, -0.062533, -0.118111, 0.049796, 0.155743, -0.360866, 0.1866, 0.004852, -0.086115, -0.146168, 0.084954, -0.341269, 0.072383, -0.264075, 0.063345, 0.121742, 0.086986, 0.111316, 0.120741, 0.117606, 0.087242, 0.117638, 0.117207, 0.113694, 0.123529, 0.117522, 0.120035, 0.084153, 0.095291, 0.167464]"
NC(Cc1ccco1)C(=O)c1ccccc1Cl,"[-0.687256, 0.101073, -0.255114, 0.236476, -0.2611, -0.207961, 0.009478, -0.171549, 0.409775, -0.423568, -0.082176, -0.100739, -0.09615, -0.069663, -0.150834, 0.122492, -0.099249, 0.285107, 0.284581, 0.067086, 0.102198, 0.109003, 0.150391, 0.140545, 0.113627, 0.120281, 0.112729, 0.110776, 0.129743]"
COC(O)=CC(C)=NC(=O)[C@H]1COc2ccccc2O1,"[-0.124823, -0.193748, 0.540815, -0.500862, -0.52176, 0.470487, -0.432574, -0.551816, 0.541664, -0.514707, 0.042109, 0.002749, -0.238033, 0.140419, -0.198467, -0.118542, -0.115103, -0.194976, 0.148463, -0.246439, 0.109474, 0.109093, 0.116103, 0.437633, 0.149212, 0.13401, 0.141972, 0.135783, 0.079688, 0.099442, 0.084635, 0.129502, 0.103955, 0.103733, 0.130908]"
COC(=O)Cc1cc(=O)c2c(=O)n(-c3nc(C)cc(C)n3)[nH]c2[nH]1,"[-0.128631, -0.245158, 0.637464, -0.527505, -0.362272, 0.29203, -0.373889, 0.48225, -0.531502, -0.3588, 0.510206, -0.463725, -0.138537, 0.468534, -0.511467, 0.390316, -0.41067, -0.358591, 0.385608, -0.411798, -0.463115, -0.301596, 0.375199, -0.343366, 0.107499, 0.117608, 0.109453, 0.154872, 0.161545, 0.155718, 0.137553, 0.128721, 0.136018, 0.140754, 0.135209, 0.136148, 0.13672, 0.304549, 0.326648]"
CCc1n[nH]c(=O)c(C(=O)N2CCOC3CCCCC23)c1CC,"[-0.317781, -0.13576, 0.141617, -0.20132, -0.199723, 0.489033, -0.576789, -0.212162, 0.504656, -0.520346, -0.204787, -0.070547, 0.035009, -0.312354, 0.146905, -0.185249, -0.123799, -0.121013, -0.174224, 0.078701, 0.069787, -0.113275, -0.320108, 0.104929, 0.099641, 0.10192, 0.090168, 0.090148, 0.30981, 0.089615, 0.084256, 0.054953, 0.081431, 0.0385, 0.079909, 0.088651, 0.070189, 0.069446, 0.072227, 0.064863, 0.086679, 0.088556, 0.061807, 0.082504, 0.085829, 0.102769, 0.110536, 0.114192]"
CC[C@@]12CCCN3CC[C@@]4([C@H]13)[C@H](N[C@@H]1CCCC[C@H]41)[C@@H](C(=O)O)C2,"[-0.324371, -0.130349, 0.101457, -0.166192, -0.148243, -0.03163, -0.234855, -0.022653, -0.200183, 0.047591, 0.017435, 0.104487, -0.502068, 0.139254, -0.176209, -0.116601, -0.114626, -0.157163, -0.059591, -0.170484, 0.679983, -0.577382, -0.535259, -0.187065, 0.102186, 0.1013, 0.10023, 0.068844, 0.068705, 0.073036, 0.076173, 0.07148, 0.06771, 0.05352, 0.065098, 0.06567, 0.046519, 0.090566, 0.076535, 0.039692, 0.028702, 0.240356, 0.02613, 0.07985, 0.074945, 0.062913, 0.063517, 0.061823, 0.063111, 0.077146, 0.067888, 0.063047, 0.100164, 0.424409, 0.084225, 0.079227]"
CC(C)(CC1NCCc2cc(F)cc(F)c21)C(=O)O,"[-0.375516, 0.091607, -0.387468, -0.219706, 0.155993, -0.459443, 0.02464, -0.194286, 0.132006, -0.317782, 0.330852, -0.16073, -0.376815, 0.284793, -0.151031, -0.163307, 0.622989, -0.521349, -0.538731, 0.111219, 0.122549, 0.122737, 0.122727, 0.107251, 0.126561, 0.098486, 0.073671, 0.061507, 0.245565, 0.054648, 0.073651, 0.095716, 0.089104, 0.143807, 0.173128, 0.400954]"
Cc1cn2nc(N3CCc4c(C)cccc43)sc2n1,"[-0.376782, 0.237571, -0.238378, 0.15218, -0.334624, 0.225739, -0.12544, -0.004976, -0.165959, -0.03852, 0.122118, -0.367001, -0.193774, -0.076405, -0.214816, 0.138667, 0.002697, 0.178164, -0.487513, 0.120093, 0.130819, 0.120105, 0.152435, 0.085278, 0.080839, 0.09724, 0.100679, 0.121384, 0.118273, 0.11832, 0.106668, 0.108656, 0.106264]"
O=C(O)CNC(=O)[C@@H]1[C@@H](c2ccccc2)CC[C@H]1S,"[-0.543388, 0.673758, -0.549511, -0.122852, -0.398703, 0.545534, -0.559543, -0.171439, -0.014132, 0.077239, -0.154626, -0.092759, -0.119246, -0.093832, -0.149264, -0.14318, -0.149223, 0.063954, -0.307771, 0.424662, 0.125741, 0.130115, 0.293855, 0.081273, 0.068121, 0.107711, 0.102492, 0.103624, 0.100424, 0.104501, 0.075507, 0.080404, 0.085691, 0.086681, 0.085934, 0.152248]"
O=C(NCC(O)C1CCOCC1)NCC1(Cc2ccccc2)CCC1,"[-0.6419, 0.667872, -0.447959, -0.022942, 0.187974, -0.565831, -0.036939, -0.201404, 0.079469, -0.306905, 0.074298, -0.198329, -0.480637, -0.02575, 0.142855, -0.228009, 0.121215, -0.154276, -0.096067, -0.113536, -0.097692, -0.153197, -0.201996, -0.128795, -0.199753, 0.289443, 0.076906, 0.089305, 0.029605, 0.365507, 0.068286, 0.075687, 0.077661, 0.038468, 0.063672, 0.037048, 0.060744, 0.089948, 0.080432, 0.28502, 0.062815, 0.060678, 0.089352, 0.087018, 0.106458, 0.101358, 0.103006, 0.101948, 0.105601, 0.081069, 0.08492, 0.073761, 0.077144, 0.084932, 0.08044]"
CC1CCN(C(=O)OC(C)(C)C)CC(C(=O)CN)C1,"[-0.363415, 0.078884, -0.179463, -0.006126, -0.240197, 0.668962, -0.592373, -0.358759, 0.455039, -0.438168, -0.438368, -0.421299, -0.035223, -0.121265, 0.442434, -0.460115, -0.072783, -0.672682, -0.173344, 0.102787, 0.10013, 0.099429, 0.050683, 0.074353, 0.088234, 0.061896, 0.064757, 0.125312, 0.127513, 0.123948, 0.12015, 0.125257, 0.127461, 0.120146, 0.120216, 0.122029, 0.082622, 0.080182, 0.083029, 0.101564, 0.097251, 0.280905, 0.288586, 0.076073, 0.083747]"
CCC(Oc1cccn2cc(C(C)C)nc12)C(=O)O,"[-0.319976, -0.142676, 0.080541, -0.266272, 0.159283, -0.175445, -0.15249, -0.028097, 0.071651, -0.243909, 0.173257, 0.078378, -0.353729, -0.352993, -0.45762, 0.178452, 0.630542, -0.530673, -0.552006, 0.095228, 0.104813, 0.110117, 0.094, 0.085214, 0.089468, 0.137803, 0.123835, 0.117174, 0.139215, 0.056721, 0.108863, 0.101178, 0.103544, 0.101186, 0.11094, 0.103167, 0.421315]"
CC(=O)n1c(=O)[nH]c2cc(OC(F)(F)F)ccc12,"[-0.488598, 0.638166, -0.492451, -0.271145, 0.645678, -0.548501, -0.431498, 0.189656, -0.291287, 0.270501, -0.404203, 0.966353, -0.26419, -0.251847, -0.264622, -0.215371, -0.148669, 0.091196, 0.153618, 0.165227, 0.16575, 0.352799, 0.163713, 0.144834, 0.124892]"
S(=O)(=O)(NN1C(=O)c2c(cccc2)NC1C)c1ccccc1,"[1.13491, -0.5517, -0.561709, -0.45004, -0.132461, 0.47273, -0.516251, -0.163448, 0.243352, -0.211358, -0.054099, -0.143109, -0.070272, -0.437734, 0.273512, -0.413574, -0.111428, -0.077105, -0.089709, -0.060579, -0.089844, -0.07982, 0.299344, 0.125067, 0.107174, 0.108842, 0.114993, 0.296843, 0.070157, 0.128941, 0.124954, 0.12134, 0.125187, 0.117664, 0.109416, 0.117928, 0.121882]"
CSc1ccc(OCc2ncc(S(=O)(=O)O)n2C)cc1,"[-0.348014, -0.125286, 0.037067, -0.097224, -0.233931, 0.261722, -0.238213, -0.014073, 0.269206, -0.420122, 0.026805, -0.161238, 1.253076, -0.594933, -0.577262, -0.62947, 0.055782, -0.23566, -0.205446, -0.109211, 0.128528, 0.149205, 0.131544, 0.112482, 0.125081, 0.093251, 0.108607, 0.137251, 0.455924, 0.13294, 0.133068, 0.122955, 0.137617, 0.117971]"
CCNc1ccnc(NCc2cn3nc(C)sc3n2)n1,"[-0.362971, 0.077196, -0.399043, 0.441358, -0.369745, 0.164456, -0.492153, 0.537095, -0.406538, -0.015471, 0.149276, -0.194962, 0.140461, -0.283957, 0.235891, -0.395252, -0.004836, 0.184219, -0.46865, -0.586155, 0.107133, 0.110841, 0.110458, 0.068589, 0.06457, 0.288807, 0.132291, 0.087163, 0.295099, 0.087258, 0.093966, 0.150736, 0.148141, 0.156105, 0.148624]"
CN(C)Cc1ccc(C(=O)N2CCC3(C=Cc4ccccc43)CC2)o1,"[-0.228563, -0.132863, -0.228393, -0.108119, 0.225316, -0.245403, -0.177459, 0.070896, 0.424585, -0.568138, -0.153314, -0.016722, -0.193633, 0.121341, -0.16038, -0.162332, 0.063541, -0.150359, -0.110279, -0.109527, -0.141366, 0.006906, -0.188722, -0.014665, -0.180625, 0.077265, 0.1014, 0.097519, 0.102196, 0.095977, 0.079615, 0.078735, 0.096552, 0.154387, 0.15527, 0.05884, 0.074039, 0.098152, 0.088561, 0.117112, 0.121302, 0.10936, 0.100541, 0.102022, 0.101544, 0.097044, 0.08978, 0.067354, 0.09371]"
CC(C)N1CCN(C(=O)c2cnc(N(C)C)nc2)CC1C(N)=O,"[-0.397567, 0.201934, -0.388784, -0.245771, -0.045872, -0.050549, -0.18932, 0.505196, -0.565347, -0.171273, 0.134846, -0.449996, 0.460271, -0.079108, -0.219445, -0.219759, -0.44628, 0.137802, -0.051482, -0.029353, 0.583986, -0.686509, -0.553173, 0.110165, 0.118999, 0.108092, 0.04744, 0.11763, 0.103181, 0.108977, 0.054166, 0.084034, 0.076563, 0.074586, 0.097059, 0.099086, 0.107603, 0.108714, 0.108763, 0.108356, 0.098591, 0.104063, 0.07657, 0.10488, 0.075343, 0.325606, 0.347088]"
Cc1oc2[nH]c(=O)n(-c3ccccc3)c(=O)c2c1C(N)=O,"[-0.419479, 0.296839, -0.202801, 0.397014, -0.431072, 0.655394, -0.570417, -0.295547, 0.195262, -0.157668, -0.080093, -0.09528, -0.082814, -0.157781, 0.529017, -0.505036, -0.282582, -0.187099, 0.619112, -0.680102, -0.606509, 0.143032, 0.143317, 0.155388, 0.364742, 0.126865, 0.108854, 0.107407, 0.109812, 0.129665, 0.32486, 0.347699]"
CCN1C(=O)c2ccccc2N2C(=O)CCC12C(=O)O,"[-0.357077, 0.044147, -0.242051, 0.490871, -0.532944, -0.132198, -0.072462, -0.118745, -0.058868, -0.181652, 0.198816, -0.241596, 0.550805, -0.518036, -0.257407, -0.197754, 0.189068, 0.588579, -0.523969, -0.511137, 0.106385, 0.116794, 0.119868, 0.081214, 0.076536, 0.113804, 0.110531, 0.111245, 0.131878, 0.131229, 0.134732, 0.10908, 0.113093, 0.427222]"
COc1ccc2cc(CO)c(Cl)nc2c1Br,"[-0.129818, -0.191873, 0.228707, -0.210599, -0.096752, 0.013422, -0.102264, -0.029318, 0.089955, -0.533928, 0.268946, -0.11808, -0.38842, 0.184906, -0.083143, -0.090605, 0.100624, 0.115519, 0.101504, 0.128632, 0.116645, 0.124738, 0.060241, 0.060318, 0.380642]"
CCn1cnnc1C1CCCN(c2c(C)c(C)nc3ccccc23)C1,"[-0.352813, 0.022667, -0.048331, 0.045876, -0.285402, -0.319405, 0.227076, -0.061149, -0.141094, -0.147309, -0.022706, -0.201089, 0.104302, -0.013286, -0.351709, 0.284467, -0.398725, -0.438912, 0.202764, -0.169408, -0.08886, -0.109462, -0.116047, -0.045632, -0.055351, 0.121961, 0.118297, 0.110271, 0.091924, 0.081705, 0.128177, 0.075684, 0.0828, 0.083431, 0.082466, 0.07697, 0.074969, 0.051206, 0.123637, 0.113674, 0.122077, 0.12715, 0.127094, 0.127331, 0.116502, 0.105059, 0.105185, 0.092848, 0.062824, 0.076296]"
CC(C#N)N1CCOC(c2nc(C(C)(C)C)cs2)C1,"[-0.388418, 0.124967, 0.273784, -0.452992, -0.20993, -0.071427, 0.033932, -0.29705, 0.118926, 0.138409, -0.378185, 0.173229, 0.222831, -0.385532, -0.37753, -0.376837, -0.287409, 0.055784, -0.101249, 0.125952, 0.132924, 0.12542, 0.099246, 0.08183, 0.088389, 0.053971, 0.084004, 0.0609, 0.108847, 0.10944, 0.115048, 0.110022, 0.108385, 0.109519, 0.10882, 0.109776, 0.107295, 0.163822, 0.082413, 0.098675]"
O=c1[nH]c(=O)c([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)co1,"[-0.592448, 0.746648, -0.497283, 0.576694, -0.520064, -0.219994, 0.136732, -0.329914, 0.10053, 0.052496, -0.470202, 1.546967, -0.834361, -0.709176, -0.715553, 0.136222, -0.555905, 0.145591, -0.57161, 0.151544, -0.229347, 0.380192, 0.064833, 0.064949, 0.09742, 0.080244, 0.469982, 0.468853, 0.056182, 0.392863, 0.063304, 0.376295, 0.137317]"
CC(C)=CCN1Cc2c(Cl)ccc3[nH]c(=S)n(c23)C[C@@H]1C,"[-0.379405, 0.191745, -0.375355, -0.22968, -0.011075, -0.24859, -0.059735, -0.036954, 0.093424, -0.121016, -0.163699, -0.162796, 0.145662, -0.328354, 0.351775, -0.596092, -0.07875, 0.05566, -0.061601, 0.147054, -0.393934, 0.112013, 0.112343, 0.113381, 0.11453, 0.112236, 0.119554, 0.098404, 0.050193, 0.07437, 0.083408, 0.078647, 0.126149, 0.134487, 0.343385, 0.094533, 0.09926, 0.049295, 0.122688, 0.114884, 0.107955]"
Ic1ccc(C2OCCO2)o1,"[-0.039433, 0.131365, -0.212843, -0.217533, 0.11708, 0.291552, -0.327139, 0.0371, 0.041948, -0.327884, -0.148053, 0.159095, 0.154285, 0.065552, 0.062618, 0.075858, 0.075025, 0.061406]"
Clc1c(F)cc(Nc2nc(N)[nH]c(=O)c2)cc1F,"[-0.068526, -0.124631, 0.288308, -0.133858, -0.344022, 0.301941, -0.385639, 0.455485, -0.619087, 0.632228, -0.690637, -0.47284, 0.594676, -0.602871, -0.493235, -0.351484, 0.286519, -0.136969, 0.156142, 0.310127, 0.361316, 0.362782, 0.345044, 0.16637, 0.162863]"
CCCCC(=O)NC(C(=O)N(C)C)S(=O)(=O)c1ccccc1,"[-0.32747, -0.074046, -0.107245, -0.27014, 0.586389, -0.562758, -0.431213, -0.103336, 0.453472, -0.546738, -0.04589, -0.234859, -0.222699, 1.020884, -0.563254, -0.586676, -0.09916, -0.064814, -0.086512, -0.062968, -0.0895, -0.071532, 0.096014, 0.099049, 0.098293, 0.063702, 0.066102, 0.076351, 0.075393, 0.105232, 0.111635, 0.303155, 0.124391, 0.114422, 0.116404, 0.115186, 0.106172, 0.109617, 0.123517, 0.1232, 0.11694, 0.112072, 0.115351, 0.117867]"
Fc1c(/C(OC(C)C)=C/n2ncnc2)ccc(F)c1,"[-0.146877, 0.304525, -0.140083, 0.190215, -0.285511, 0.29458, -0.398848, -0.409016, -0.185668, 0.198193, -0.350196, 0.145803, -0.430947, 0.094519, -0.050751, -0.252616, 0.339641, -0.155766, -0.35694, 0.029961, 0.1232, 0.119828, 0.121749, 0.122212, 0.129548, 0.113464, 0.141527, 0.121901, 0.119709, 0.124118, 0.149379, 0.179148]"
Cc1ccc2c(c1C)OC(C)(CCN1CCNCC1)CC2=O,"[-0.368981, 0.140342, -0.201545, -0.073224, -0.190837, 0.213359, -0.016746, -0.348426, -0.274888, 0.361574, -0.431961, -0.244686, -0.023273, -0.213558, -0.068752, -0.01633, -0.440799, -0.018853, -0.062674, -0.356317, 0.477161, -0.495295, 0.120646, 0.120681, 0.121544, 0.110003, 0.111233, 0.117381, 0.119073, 0.114021, 0.132468, 0.123597, 0.132945, 0.091121, 0.09187, 0.045492, 0.068784, 0.060068, 0.070911, 0.062311, 0.069308, 0.237257, 0.070216, 0.062173, 0.062627, 0.071381, 0.12966, 0.137938]"
O=C(O)C1CCCN1C(=O)N1Cc2ccccc2C1,"[-0.551341, 0.648977, -0.557421, -0.003424, -0.154394, -0.13181, -0.007544, -0.236832, 0.569519, -0.601285, -0.232648, -0.056001, 0.045082, -0.143066, -0.109893, -0.105581, -0.143514, 0.042821, -0.046861, 0.41975, 0.105521, 0.092964, 0.092718, 0.079614, 0.086439, 0.070493, 0.059376, 0.089755, 0.072287, 0.11135, 0.105047, 0.104298, 0.111274, 0.079377, 0.094955]"
P(=O)(OCC)(OCC)/C(C#N)=C/c1n(N(C)C)ccc1,"[1.195926, -0.753386, -0.429394, 0.148681, -0.361778, -0.433394, 0.144844, -0.361123, -0.30482, 0.333534, -0.456921, -0.027026, 0.070455, 0.072847, -0.028697, -0.256502, -0.255907, -0.065426, -0.187638, -0.185864, 0.06835, 0.068547, 0.104575, 0.119318, 0.119364, 0.062568, 0.068161, 0.107597, 0.121078, 0.117106, 0.118111, 0.120411, 0.119588, 0.094633, 0.120047, 0.118123, 0.09387, 0.126795, 0.136875, 0.136472]"
Cc1sc2ncnc(SCC(=O)O)c2c1-c1ccccc1,"[-0.356072, 0.070757, 0.007268, 0.189882, -0.402077, 0.263157, -0.391217, 0.206623, 0.000438, -0.304297, 0.702781, -0.563378, -0.547256, -0.10053, -0.046291, 0.073608, -0.137312, -0.092874, -0.098458, -0.087342, -0.140783, 0.132486, 0.132605, 0.132876, 0.085771, 0.155852, 0.150155, 0.422623, 0.11036, 0.106678, 0.105999, 0.107479, 0.110491]"
S(=O)(=O)(N1[C@H](C)C=C[C@H](C)[C@@H]1CC)c1ccc(C)cc1,"[1.1015, -0.566446, -0.577795, -0.371131, 0.197631, -0.386478, -0.173023, -0.140376, 0.032676, -0.356538, 0.1117, -0.119034, -0.326991, -0.113026, -0.077956, -0.15067, 0.181308, -0.382413, -0.159205, -0.075398, 0.070169, 0.111808, 0.113754, 0.110307, 0.108609, 0.099795, 0.066018, 0.108264, 0.110159, 0.107012, 0.054883, 0.06604, 0.080355, 0.098949, 0.101497, 0.099334, 0.117523, 0.118796, 0.120858, 0.125991, 0.123984, 0.117927, 0.119634]"
Cc1nc(C(CC(=O)O)C(F)(F)F)sc1C,"[-0.378164, 0.203956, -0.392493, 0.163518, -0.195036, -0.307655, 0.687255, -0.525729, -0.55034, 0.760998, -0.241769, -0.236405, -0.256411, -0.002003, 0.002851, -0.346786, 0.133782, 0.123428, 0.121664, 0.139114, 0.153487, 0.131682, 0.425199, 0.132059, 0.127715, 0.126083]"
O[C@@H]1[C@@H](O)[C@@H](CCSC2CCCCC2)NC[C@H]1O,"[-0.571364, 0.125764, 0.135982, -0.551943, 0.105412, -0.164018, -0.113698, -0.214008, 0.03914, -0.155597, -0.120688, -0.11951, -0.115835, -0.158865, -0.436304, -0.069389, 0.149452, -0.569453, 0.377817, 0.054841, 0.03671, 0.372972, 0.057021, 0.080869, 0.095793, 0.083426, 0.088908, 0.060885, 0.070176, 0.076718, 0.067424, 0.062308, 0.059487, 0.062001, 0.064527, 0.067865, 0.075452, 0.082448, 0.241452, 0.070609, 0.078211, 0.038112, 0.37889]"
C=CCC(O)(CC=C)CNc1ncnc2oc(C)nc12,"[-0.347618, -0.011675, -0.232778, 0.325523, -0.566011, -0.242203, -0.004796, -0.352935, -0.065102, -0.327269, 0.358811, -0.468601, 0.276065, -0.485257, 0.359586, -0.243876, 0.476163, -0.446232, -0.442706, -0.063152, 0.129624, 0.1354, 0.090717, 0.101019, 0.096311, 0.358911, 0.095778, 0.103927, 0.087917, 0.133459, 0.137024, 0.081794, 0.09699, 0.297689, 0.081382, 0.158679, 0.157866, 0.159577]"
Nc1ncccc1Cn1c(C2CCCN2)nc2cccnc12,"[-0.666245, 0.407457, -0.446273, 0.112458, -0.203688, -0.072149, -0.089525, -0.029283, -0.117657, 0.262344, 0.08813, -0.158739, -0.128777, 0.023967, -0.443974, -0.468701, 0.109113, -0.102297, -0.169451, 0.081642, -0.361925, 0.220687, 0.330325, 0.280256, 0.082829, 0.115719, 0.103535, 0.093317, 0.100896, 0.050099, 0.082015, 0.084838, 0.078182, 0.075187, 0.038855, 0.052719, 0.251467, 0.129195, 0.117263, 0.08619]"
Cc1nc2c3ccccc3n(CCN3CCOCC3)c2s1,"[-0.400704, 0.261609, -0.398591, 0.0473, -0.050723, -0.127936, -0.135576, -0.112403, -0.189575, 0.115257, -0.052564, -0.044876, -0.065939, -0.215614, -0.077393, 0.048812, -0.326288, 0.04614, -0.0713, 0.014964, -0.037933, 0.143297, 0.14929, 0.143588, 0.114135, 0.105749, 0.108969, 0.122289, 0.097289, 0.091606, 0.060123, 0.086042, 0.070259, 0.090575, 0.068883, 0.048867, 0.051881, 0.076572, 0.065585, 0.078335]"
CCC(C)c1ccc(-c2cc(=O)n3c(CN)nnc3[nH]2)cc1,"[-0.326754, -0.10262, 0.031087, -0.361682, 0.09335, -0.148521, -0.109545, 0.003579, 0.27616, -0.421468, 0.562312, -0.52214, -0.219541, 0.253327, -0.00757, -0.663286, -0.295562, -0.377787, 0.409342, -0.341864, -0.126559, -0.13238, 0.098861, 0.095651, 0.105008, 0.065303, 0.070081, 0.055901, 0.107203, 0.110436, 0.103612, 0.114044, 0.110858, 0.16568, 0.094208, 0.095697, 0.285022, 0.285933, 0.339792, 0.1128, 0.112031]"
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](CC(=O)O)[C@@H]2O,"[-0.378527, 0.080718, -0.17246, -0.154134, -0.024768, -0.017608, -0.113308, -0.270834, 0.323403, -0.517565, -0.291227, 0.08771, -0.159605, -0.151889, -0.029374, -0.043385, -0.200018, -0.020939, -0.337485, 0.697856, -0.533332, -0.564209, 0.178003, -0.573147, 0.114814, 0.111663, 0.109583, 0.075085, 0.069916, 0.07314, 0.074553, 0.054824, 0.097664, 0.120747, 0.404966, 0.128764, 0.08298, 0.081691, 0.077201, 0.074863, 0.064017, 0.053182, 0.079197, 0.08456, 0.064698, 0.133207, 0.120841, 0.411542, 0.04884, 0.373584]"
O=C1NCCCCC1NC(=O)C12CCC(=O)N1c1ccccc1S2,"[-0.583154, 0.516444, -0.416712, 0.024257, -0.159275, -0.124609, -0.172524, 0.058974, -0.43211, 0.479651, -0.523996, 0.107496, -0.176644, -0.253066, 0.55404, -0.525094, -0.218703, 0.160264, -0.16695, -0.095212, -0.108942, -0.129955, -0.008692, -0.093687, 0.315737, 0.066811, 0.081883, 0.07796, 0.081514, 0.078502, 0.076276, 0.0879, 0.094246, 0.083579, 0.293248, 0.106827, 0.110439, 0.133109, 0.129429, 0.133558, 0.107826, 0.109264, 0.120093]"
NCc1c(I)ccnc1F,"[-0.667937, 0.058542, -0.097592, 0.079515, -0.055453, -0.198566, 0.140069, -0.424411, 0.403352, -0.159822, 0.288378, 0.277079, 0.063586, 0.060393, 0.133349, 0.099517]"
CCOC(=O)c1nnn(-c2nonc2-c2noc(C)n2)c1C,"[-0.362952, 0.118779, -0.28798, 0.579339, -0.513478, -0.102718, -0.166763, -0.089943, 0.026671, 0.209137, -0.208741, 0.101573, -0.149513, 0.054282, 0.284048, -0.230269, -0.087806, 0.496844, -0.448424, -0.485169, 0.222021, -0.403838, 0.115177, 0.114906, 0.119084, 0.06962, 0.069541, 0.16674, 0.169238, 0.170289, 0.143941, 0.155468, 0.150895]"
CCOC(=O)Cc1c(Cl)nc(N)nc1C(F)(F)F,"[-0.368238, 0.122334, -0.290857, 0.612865, -0.531941, -0.319208, -0.056966, 0.309972, -0.068895, -0.490978, 0.620021, -0.670791, -0.460211, 0.073383, 0.731453, -0.234294, -0.232662, -0.240209, 0.115872, 0.115836, 0.118656, 0.066949, 0.068418, 0.139742, 0.141637, 0.361973, 0.36614]"
S1C(c2c(F)cccc2F)N(C2C(OC)CC2)C(=O)C1,"[-0.117205, 0.105529, -0.21352, 0.283691, -0.144643, -0.250753, -0.026463, -0.250531, 0.28937, -0.133274, -0.230044, 0.081034, 0.157048, -0.284398, -0.129035, -0.21387, -0.186636, 0.531029, -0.52477, -0.279495, 0.087636, 0.144668, 0.118865, 0.144539, 0.081107, 0.047743, 0.081853, 0.099365, 0.079716, 0.089666, 0.093508, 0.094322, 0.083232, 0.143001, 0.147714]"
O=C(O)C1(c2ccc(I)cc2)COC1,"[-0.544378, 0.650697, -0.544953, -0.078866, 0.063832, -0.120689, -0.113556, 0.064442, -0.108698, -0.117271, -0.121464, 0.027041, -0.304764, 0.030109, 0.426489, 0.117725, 0.121802, 0.122812, 0.115483, 0.082612, 0.075709, 0.078442, 0.077443]"
COc1nnc(NC23CC4CC(CC(C4)C2)C3)nn1,"[-0.128783, -0.21853, 0.420285, -0.218073, -0.237379, 0.428728, -0.433128, 0.292046, -0.235642, 0.048726, -0.198066, 0.05162, -0.19157, 0.045979, -0.193612, -0.240963, -0.245049, -0.208732, -0.263208, 0.103413, 0.103589, 0.11559, 0.303152, 0.086572, 0.087329, 0.049609, 0.073519, 0.072704, 0.050392, 0.071593, 0.076083, 0.051343, 0.072378, 0.071847, 0.081283, 0.085911, 0.08267, 0.086374]"
O=C1O[C@@H]2[C@@H](c3c(ccc(OC)c3)CC2)[C@@H]1c1ccccc1,"[-0.52074, 0.596282, -0.318987, 0.186858, -0.080121, 0.051098, 0.024254, -0.123, -0.249175, 0.258423, -0.215148, -0.131262, -0.265347, -0.151191, -0.192454, -0.187396, 0.095815, -0.143469, -0.090421, -0.106451, -0.087836, -0.14674, 0.058066, 0.085673, 0.107865, 0.118928, 0.108567, 0.094284, 0.094567, 0.120393, 0.088269, 0.08098, 0.093472, 0.092607, 0.118799, 0.108526, 0.105703, 0.10511, 0.105041, 0.11016]"
Cc1nn2c(S(=O)(=O)N3CCCCC3)c(C(C)C)nc2s1,"[-0.394572, 0.241686, -0.258325, 0.130325, -0.211857, 1.115371, -0.571364, -0.577039, -0.298698, -0.002411, -0.140593, -0.119203, -0.148055, -0.010235, 0.178247, 0.069397, -0.350743, -0.349324, -0.431103, 0.195564, 0.02219, 0.150861, 0.150368, 0.160752, 0.073079, 0.063726, 0.089028, 0.074402, 0.068285, 0.06768, 0.079561, 0.083659, 0.06461, 0.091803, 0.056398, 0.107607, 0.108458, 0.105097, 0.106951, 0.10577, 0.102648]"
O[C@@]12[C@@](C)([C@@H](C=NNC(=N)N)CC1)CC[C@H](c1ccccc1)C2,"[-0.562838, 0.30516, 0.097248, -0.377016, -0.057042, 0.056819, -0.200061, -0.327147, 0.62156, -0.809701, -0.741415, -0.143855, -0.225394, -0.172229, -0.15518, 0.003197, 0.081009, -0.165083, -0.093199, -0.117051, -0.097772, -0.148607, -0.259195, 0.369733, 0.111393, 0.108031, 0.111012, 0.068845, 0.08398, 0.274404, 0.313367, 0.332077, 0.330296, 0.076206, 0.075742, 0.083089, 0.08814, 0.080037, 0.084119, 0.079405, 0.074788, 0.0562, 0.104847, 0.100464, 0.102143, 0.102847, 0.101111, 0.088666, 0.086849]"
Cc1cc(C(=O)N=[S@@](C)(=O)c2ccccc2)no1,"[-0.410808, 0.319955, -0.348421, 0.109116, 0.588675, -0.572089, -0.685527, 1.112229, -0.525136, -0.562112, -0.09628, -0.075485, -0.084898, -0.061699, -0.081967, -0.085519, -0.25821, -0.088476, 0.147525, 0.143288, 0.142302, 0.177442, 0.207407, 0.190521, 0.189673, 0.129058, 0.1214, 0.116224, 0.120065, 0.121748]"
COc1ccc(OC)c(C(O)CC2OCCO2)c1,"[-0.131328, -0.221099, 0.236175, -0.230046, -0.21655, 0.186422, -0.206203, -0.129863, -0.062273, 0.242339, -0.560268, -0.297391, 0.373038, -0.346002, 0.037285, 0.031849, -0.339674, -0.240704, 0.092492, 0.092582, 0.107708, 0.118399, 0.118189, 0.093172, 0.092936, 0.10685, 0.035248, 0.371719, 0.109202, 0.111495, 0.038156, 0.069456, 0.058068, 0.07396, 0.057839, 0.126821]"
C/C=C1/CN2CC[C@]3(O)c4ccccc4N4[C@H](C(=O)OC)[C@H]1C[C@H]2[C@H]34,"[-0.321358, -0.106415, 0.028023, -0.065252, -0.235254, -0.01017, -0.255477, 0.303872, -0.579605, -0.067974, -0.102499, -0.153353, -0.080162, -0.195251, 0.162375, -0.194234, -0.027252, 0.565256, -0.499374, -0.252733, -0.127685, -0.038448, -0.208077, 0.092056, -0.0402, 0.10717, 0.106421, 0.109485, 0.090557, 0.063407, 0.040966, 0.069717, 0.05067, 0.086225, 0.104267, 0.371146, 0.104982, 0.098165, 0.10139, 0.109485, 0.092792, 0.101785, 0.1131, 0.107376, 0.076902, 0.091563, 0.087933, 0.05519, 0.068499]"
Cc1c(N)c(Oc2ccccc2CC(=O)O)c(Cl)c(C)c1Cl,"[-0.353377, -0.007116, 0.159017, -0.642517, 0.065999, -0.21987, 0.190898, -0.215356, -0.078479, -0.12956, -0.136167, 0.02142, -0.314439, 0.716806, -0.593646, -0.563116, -0.009456, -0.057659, 0.024873, -0.360753, 0.033277, -0.108665, 0.121985, 0.123107, 0.126458, 0.32317, 0.330066, 0.129371, 0.114736, 0.111069, 0.118319, 0.150889, 0.135919, 0.430911, 0.122476, 0.115763, 0.123645]"
N=c1sc2c(n1CC(=O)c1ccccc1)CCCC2,"[-0.726663, 0.369177, -0.097335, -0.079071, 0.104558, -0.128143, -0.147047, 0.434434, -0.441029, -0.037062, -0.095006, -0.095166, -0.078441, -0.09313, -0.110737, -0.170849, -0.111949, -0.120121, -0.128664, 0.328981, 0.120005, 0.109808, 0.115042, 0.1114, 0.107891, 0.10653, 0.112289, 0.091493, 0.086102, 0.074271, 0.076921, 0.073191, 0.07312, 0.079284, 0.085917]"
NC(=O)c1cc2c(cc1N1CCCC1)NC(=O)CC21CC(C(=O)O)C1,"[-0.693508, 0.608296, -0.594211, -0.183594, -0.13118, -0.096614, 0.220825, -0.344589, 0.200614, -0.118584, -0.018921, -0.1346, -0.1393, -0.016614, -0.421269, 0.598383, -0.582007, -0.329177, 0.161964, -0.223541, -0.123851, 0.660475, -0.524156, -0.557858, -0.204696, 0.320268, 0.343244, 0.101053, 0.122196, 0.064557, 0.081684, 0.074841, 0.078133, 0.075605, 0.080392, 0.067741, 0.057389, 0.328612, 0.134392, 0.126687, 0.105032, 0.090559, 0.110151, 0.421178, 0.097096, 0.106901]"
O=c1c(=O)c(NCc2ccc(C#N)cc2)c1N(C(C)(C)C)C,"[-0.414841, 0.254151, 0.243941, -0.437613, 0.043519, -0.297417, -0.030892, 0.098018, -0.135294, -0.098866, 0.040199, 0.276, -0.448814, -0.097461, -0.143894, -0.001039, -0.075873, 0.340763, -0.412155, -0.423777, -0.42066, -0.223954, 0.276214, 0.081908, 0.106498, 0.118881, 0.125265, 0.126936, 0.12279, 0.127831, 0.113169, 0.118024, 0.127175, 0.111914, 0.123039, 0.123322, 0.114187, 0.123454, 0.113223, 0.111068, 0.101064]"
COc1ccc(Cc2nnc3cc(Cl)ncn23)cc1,"[-0.129741, -0.220141, 0.262356, -0.239444, -0.113327, 0.078432, -0.236341, 0.266596, -0.26138, -0.320507, 0.297126, -0.270599, 0.293593, -0.100655, -0.386519, 0.232737, -0.097819, -0.13226, -0.215389, 0.094894, 0.109028, 0.094769, 0.122965, 0.108909, 0.122026, 0.11157, 0.178627, 0.114067, 0.108435, 0.127992]"
Cc1nc(N(C)c2ccccc2)c(C#N)c(C)c1N,"[-0.394243, 0.237897, -0.418688, 0.28452, -0.188022, -0.203635, 0.17851, -0.180769, -0.079411, -0.11709, -0.077111, -0.175132, -0.147003, 0.297579, -0.454913, 0.090184, -0.366223, 0.096167, -0.640719, 0.124607, 0.128311, 0.137425, 0.108172, 0.10864, 0.090478, 0.11482, 0.104376, 0.102267, 0.102851, 0.122292, 0.129781, 0.12786, 0.135355, 0.308916, 0.311952]"
Cc1oc(C)c(-c2nnc(NCC(C)C)s2)c1C,"[-0.392086, 0.190937, -0.214418, 0.248514, -0.404705, -0.18877, 0.160325, -0.208578, -0.345958, 0.295733, -0.366408, -0.012901, 0.102358, -0.364299, -0.363389, -0.059587, -0.018146, -0.33565, 0.12487, 0.127045, 0.139421, 0.126988, 0.13487, 0.143064, 0.297972, 0.066436, 0.06625, 0.054087, 0.109005, 0.109213, 0.103521, 0.105071, 0.109233, 0.108109, 0.119172, 0.115463, 0.11724]"
CC1CCCCC1OCCNc1cncc2nnnn12,"[-0.362535, 0.020453, -0.154243, -0.117681, -0.11221, -0.201237, 0.172091, -0.322116, 0.039008, 0.003241, -0.348805, 0.287412, -0.124146, -0.243502, -0.038667, 0.23181, -0.326494, -0.049157, -0.172844, 0.038727, 0.102977, 0.102582, 0.105068, 0.060099, 0.066278, 0.071323, 0.064776, 0.060828, 0.061815, 0.068586, 0.075444, 0.088743, 0.029398, 0.059165, 0.05933, 0.086606, 0.079681, 0.300971, 0.115187, 0.122036]"
O=C(OCC)/C(C#N)=C(/N1CCCCC1)CC(=O)c1ccccc1,"[-0.55195, 0.569927, -0.272429, 0.123474, -0.36417, -0.33784, 0.306235, -0.508437, 0.274368, -0.069958, -0.036536, -0.1446, -0.124358, -0.144692, -0.029421, -0.354803, 0.488312, -0.456932, -0.046886, -0.097245, -0.087767, -0.080486, -0.08771, -0.106257, 0.063411, 0.055473, 0.114395, 0.113173, 0.116445, 0.079994, 0.088658, 0.082272, 0.092663, 0.07274, 0.071392, 0.078253, 0.094004, 0.092914, 0.084886, 0.131998, 0.161713, 0.117252, 0.106528, 0.103054, 0.108808, 0.110138]"
CC[C@@H]1N(Cc2ccc(OC)cc2)CCC[C@]12CCC(=O)N2C,"[-0.323814, -0.120244, 0.038405, -0.214017, -0.069399, 0.049508, -0.111, -0.21656, 0.251716, -0.219728, -0.129329, -0.246095, -0.127842, -0.032252, -0.144311, -0.206322, 0.170795, -0.183731, -0.261109, 0.511641, -0.589408, -0.172167, -0.204031, 0.098473, 0.106706, 0.105119, 0.071325, 0.079115, 0.042049, 0.050971, 0.079612, 0.099969, 0.125945, 0.093867, 0.107261, 0.09401, 0.11643, 0.106621, 0.060202, 0.065473, 0.082775, 0.070265, 0.077246, 0.087793, 0.083217, 0.088686, 0.118004, 0.117262, 0.098112, 0.102341, 0.120446]"
Ic1cncnc1Oc1ccccc1,"[-0.031585, -0.151902, 0.128669, -0.380148, 0.275131, -0.427201, 0.433027, -0.251863, 0.261138, -0.196164, -0.074914, -0.115028, -0.071489, -0.195227, 0.107517, 0.091517, 0.136855, 0.109669, 0.105905, 0.110102, 0.135988]"
[O-][N+](=O)c1c([C@@H]2C(=NO)CCCC2)ccc([N+]([O-])=O)c1,"[-0.374682, 0.584845, -0.364688, 0.016927, 0.092593, -0.087234, 0.199693, -0.226599, -0.386235, -0.190745, -0.115242, -0.119051, -0.143583, -0.113843, -0.083478, 0.05748, 0.584056, -0.380265, -0.385074, -0.131773, 0.096449, 0.381468, 0.102592, 0.10355, 0.074079, 0.078128, 0.072559, 0.0734, 0.086293, 0.077284, 0.132487, 0.140572, 0.148036]"
Cc1ccc(OS(=O)(=O)c2ccccc2C#N)c2c1C(C)CC2=O,"[-0.372578, 0.097643, -0.097906, -0.217354, 0.291932, -0.358224, 1.197986, -0.533936, -0.537862, -0.126905, -0.059806, -0.057412, -0.053232, -0.10034, 0.061114, 0.265132, -0.406521, -0.200819, 0.02626, 0.057154, -0.359316, -0.304987, 0.483515, -0.470559, 0.11864, 0.120404, 0.123031, 0.11767, 0.13781, 0.124419, 0.12709, 0.123389, 0.13874, 0.06403, 0.11115, 0.111408, 0.107441, 0.12652, 0.125278]"
CC1(C)OC(=O)C(C(c2ccccc2)C(C#N)C(N)=O)C(=O)O1,"[-0.458588, 0.564225, -0.480836, -0.348637, 0.619346, -0.482399, -0.30917, -0.004008, 0.057444, -0.139961, -0.093096, -0.102129, -0.091698, -0.137622, -0.165145, 0.304558, -0.44726, 0.617231, -0.689799, -0.538453, 0.603644, -0.461769, -0.344576, 0.147353, 0.147455, 0.149365, 0.154342, 0.154614, 0.143237, 0.157745, 0.094897, 0.115574, 0.10471, 0.100845, 0.10531, 0.10415, 0.135625, 0.35433, 0.359151]"
NC1=NC2(CCCCC2)N(c2ccc(Br)cc2)C(N)=N1,"[-0.69767, 0.618527, -0.666351, 0.397235, -0.209656, -0.116768, -0.123297, -0.114305, -0.217896, -0.322282, 0.186739, -0.136684, -0.12666, 0.111717, -0.134284, -0.13103, -0.137714, 0.593405, -0.687983, -0.684889, 0.336457, 0.332473, 0.082654, 0.089226, 0.055625, 0.067238, 0.06445, 0.070929, 0.066681, 0.056034, 0.09167, 0.088245, 0.128545, 0.127722, 0.127873, 0.132413, 0.349108, 0.332503]"
Cn1cc2c(n1)CNc1cccc(Br)c1-2,"[-0.251971, 0.226224, -0.14391, -0.086786, 0.128736, -0.38457, -0.00116, -0.378758, 0.216585, -0.232002, -0.066635, -0.206281, 0.082121, -0.117973, -0.064081, 0.120687, 0.134258, 0.121388, 0.118946, 0.085359, 0.06469, 0.28883, 0.116641, 0.111008, 0.118653]"
Cc1sc(Br)c2c1C(=O)NCCC2,"[-0.364277, 0.108387, 0.051076, -0.074991, -0.057036, 0.04299, -0.171722, 0.552248, -0.589125, -0.434171, 0.030943, -0.148505, -0.147956, 0.137421, 0.126398, 0.13784, 0.309692, 0.067316, 0.07993, 0.087194, 0.083782, 0.089328, 0.083237]"
CC(C)C(c1cccs1)n1c(N)cc(=O)[nH]c1=O,"[-0.364683, 0.087092, -0.368776, 0.097724, -0.033079, -0.171571, -0.114753, -0.196757, 0.084574, -0.282931, 0.461679, -0.643506, -0.546767, 0.605154, -0.601895, -0.495167, 0.649461, -0.562859, 0.111631, 0.09473, 0.106402, 0.070092, 0.104617, 0.114388, 0.103852, 0.070323, 0.128381, 0.124714, 0.15383, 0.339032, 0.359728, 0.172133, 0.343206]"
CCC(NS(=O)(=O)c1cccc(Cl)c1C#N)C(=O)OC,"[-0.328809, -0.126609, 0.044669, -0.555376, 1.155778, -0.558076, -0.550708, -0.092795, -0.086602, -0.028774, -0.129905, 0.138299, -0.069055, 0.000504, 0.261105, -0.389643, 0.562082, -0.517385, -0.246786, -0.128994, 0.108505, 0.102382, 0.111328, 0.096384, 0.088127, 0.09215, 0.327027, 0.12183, 0.127231, 0.142578, 0.106956, 0.115249, 0.107336]"
COCc1ccc(C(=O)N2CCC3(CC2)C(O)CC3(C)OC)s1,"[-0.140193, -0.237802, 0.035458, 0.007522, -0.171659, -0.130127, -0.109838, 0.482616, -0.569842, -0.174721, -0.009175, -0.191393, 0.011941, -0.180361, -0.019264, 0.228685, -0.559292, -0.336308, 0.302823, -0.429714, -0.277415, -0.130323, 0.050088, 0.08261, 0.081378, 0.103416, 0.067824, 0.068596, 0.128697, 0.135241, 0.082123, 0.067735, 0.089439, 0.084508, 0.090813, 0.090946, 0.060648, 0.077122, 0.023021, 0.37465, 0.104093, 0.107701, 0.125865, 0.118732, 0.121287, 0.083152, 0.098334, 0.080366]"
COc1c(O)ccc2c1C(c1cc(=O)cc[nH]1)NCC2,"[-0.115561, -0.19421, 0.101431, 0.198054, -0.488293, -0.237424, -0.161682, 0.065059, -0.109252, 0.068479, 0.209468, -0.345001, 0.464809, -0.585618, -0.323094, 0.090553, -0.274259, -0.457691, 0.01909, -0.193378, 0.095055, 0.093134, 0.098798, 0.406092, 0.126663, 0.107899, 0.083906, 0.133711, 0.139391, 0.108912, 0.297127, 0.268183, 0.065693, 0.069129, 0.082962, 0.091864]"
O=C(C1CCCN1C(=O)c1cc2ccoc2s1)N1CCCC1,"[-0.551743, 0.448383, 0.015635, -0.154259, -0.137323, -0.016876, -0.18096, 0.487331, -0.540887, -0.110671, -0.157662, -0.011781, -0.232979, 0.027349, -0.136919, 0.110571, 0.059794, -0.165012, -0.035981, -0.129732, -0.143353, -0.014964, 0.074697, 0.087076, 0.097276, 0.083609, 0.084112, 0.071137, 0.064613, 0.145773, 0.155297, 0.121558, 0.058726, 0.078195, 0.071015, 0.0817, 0.078355, 0.081539, 0.059939, 0.077425]"
CN1C(=O)C(=C2C(=O)OC(C)(C)OC2=O)c2ccccc21,"[-0.203271, -0.116214, 0.460612, -0.464436, 0.021997, -0.224443, 0.613849, -0.482747, -0.348728, 0.558549, -0.481747, -0.458331, -0.350031, 0.604936, -0.477499, -0.054409, -0.072965, -0.138783, -0.040017, -0.205665, 0.155259, 0.112596, 0.127787, 0.112794, 0.153921, 0.151929, 0.13577, 0.146999, 0.147644, 0.145433, 0.118492, 0.112524, 0.111586, 0.126606]"
COc1cc(C(C#N)N(C)C(=O)C(C)C)cc(OC)c1OC,"[-0.133318, -0.194643, 0.186631, -0.28886, 0.079639, 0.048842, 0.283677, -0.437058, -0.174341, -0.224608, 0.490197, -0.536888, 0.008463, -0.347158, -0.351585, -0.277634, 0.185137, -0.192933, -0.126267, 0.007698, -0.217892, -0.136075, 0.101432, 0.103397, 0.089978, 0.12925, 0.12716, 0.120047, 0.10466, 0.114093, 0.07062, 0.115749, 0.103194, 0.116145, 0.110258, 0.109881, 0.111011, 0.135005, 0.09847, 0.087163, 0.102452, 0.110219, 0.094444, 0.094346]"
N#Cc1nnn(-c2nccs2)c1Cc1cccs1,"[-0.407265, 0.284605, 0.005499, -0.185479, -0.089271, 0.052313, 0.212881, -0.338229, 0.043802, -0.212394, 0.1064, 0.146026, -0.204372, 0.029653, -0.169975, -0.11488, -0.188407, 0.053114, 0.128532, 0.173765, 0.131437, 0.134938, 0.12777, 0.126787, 0.152747]"
N#Cc1c(Nc2ccccc2F)sc2c1NC(=O)CC2=O,"[-0.452115, 0.301756, -0.205134, 0.202383, -0.30766, 0.083231, -0.146748, -0.101746, -0.053563, -0.214342, 0.224418, -0.138447, 0.073387, -0.272041, 0.242601, -0.38918, 0.624069, -0.550071, -0.387629, 0.47341, -0.522031, 0.325462, 0.134343, 0.118288, 0.117428, 0.149284, 0.326594, 0.171418, 0.172637]"
Cc1cc(C(=O)O)c(O)c(S(=O)(=O)N2c3ccccc3CC2C)c1,"[-0.371668, 0.144081, -0.125044, -0.230216, 0.649153, -0.520594, -0.522454, 0.356057, -0.462869, -0.215336, 1.152001, -0.54408, -0.542732, -0.346632, 0.15876, -0.206325, -0.087277, -0.138664, -0.140843, 0.026606, -0.211328, 0.208012, -0.401458, -0.092697, 0.122198, 0.123414, 0.123841, 0.108466, 0.413434, 0.397027, 0.121374, 0.105061, 0.101279, 0.111509, 0.099705, 0.108306, 0.04909, 0.11855, 0.122377, 0.121077, 0.118839]"
CCCc1nnc2n1C(c1ccc(C(=O)O)cc1)CC(=O)N2,"[-0.322227, -0.065335, -0.211247, 0.271369, -0.321372, -0.375651, 0.3983, -0.185345, 0.121929, 0.062151, -0.136203, -0.065744, -0.074233, 0.643751, -0.560217, -0.54094, -0.063834, -0.138158, -0.323124, 0.60763, -0.551597, -0.435864, 0.097343, 0.101832, 0.105242, 0.077962, 0.056789, 0.117761, 0.08934, 0.071691, 0.124032, 0.119052, 0.424024, 0.115838, 0.118702, 0.153091, 0.141724, 0.351536]"
Cc1ccc(S(=O)(=O)O)c(S(=O)(=O)O)c1C,"[-0.377802, 0.131392, -0.121283, -0.077813, -0.100511, 1.265243, -0.567842, -0.58012, -0.630797, -0.164801, 1.270518, -0.566643, -0.578716, -0.613727, 0.13508, -0.388572, 0.130211, 0.130608, 0.126758, 0.12551, 0.138996, 0.45589, 0.456096, 0.138238, 0.127455, 0.136629]"
O=C(NO)C1(C(=O)NCc2ccccc2)Cc2c(cccc2)C1,"[-0.516993, 0.485197, -0.251492, -0.396217, -0.070724, 0.52621, -0.541428, -0.421588, -0.000293, 0.070931, -0.153792, -0.093528, -0.106939, -0.09126, -0.149654, -0.197699, 0.056998, 0.054356, -0.146222, -0.104673, -0.109572, -0.143929, -0.208324, 0.287352, 0.380037, 0.287682, 0.091864, 0.071531, 0.108998, 0.105196, 0.104109, 0.104737, 0.114502, 0.099808, 0.112907, 0.112172, 0.10336, 0.10547, 0.111738, 0.101927, 0.107247]"
FC(F)(Br)C1=NCCN1c1ccccc1,"[-0.176264, 0.515649, -0.178782, -0.167501, 0.174802, -0.399402, 0.009601, -0.035804, -0.192701, 0.169087, -0.180332, -0.07089, -0.111144, -0.080312, -0.171743, 0.087174, 0.088425, 0.084647, 0.079431, 0.111736, 0.108598, 0.106394, 0.106382, 0.122948]"
[S+](O)(NCc1occc1)C12CC3CC(C1)CC(C2)C3,"[0.678178, -0.531255, -0.462519, -0.045194, 0.160753, -0.177568, 0.039899, -0.176224, -0.216109, 0.095676, -0.224248, 0.05283, -0.200459, 0.058429, -0.224311, -0.202168, 0.054957, -0.22978, -0.201012, 0.399487, 0.314236, 0.13447, 0.124054, 0.128989, 0.156102, 0.166271, 0.107014, 0.101794, 0.07101, 0.08386, 0.087386, 0.068927, 0.090623, 0.106208, 0.087577, 0.080734, 0.070573, 0.097816, 0.102995, 0.086595, 0.083406]"
CCN1CCN(C(=O)CC(=O)OC)C(C(=O)N2CCOCC2)C1,"[-0.36177, 0.023912, -0.218711, -0.050977, -0.046485, -0.191562, 0.528565, -0.540161, -0.414433, 0.636905, -0.53276, -0.246339, -0.128953, -0.010679, 0.452145, -0.542928, -0.163498, -0.087647, 0.04112, -0.301341, 0.03424, -0.073083, -0.064785, 0.107588, 0.111982, 0.104106, 0.057655, 0.059006, 0.056292, 0.063086, 0.091784, 0.087185, 0.165056, 0.15505, 0.116296, 0.106411, 0.104384, 0.08864, 0.081337, 0.099832, 0.052535, 0.082377, 0.080679, 0.057656, 0.098404, 0.081478, 0.089969, 0.060433]"
NCC1(c2ccc(F)c(Cl)c2)NC(=O)NC1=O,"[-0.653546, 0.003893, 0.097657, 0.036328, -0.110315, -0.205493, 0.23921, -0.145326, 0.038437, -0.094222, -0.173458, -0.491855, 0.70122, -0.596334, -0.506509, 0.526317, -0.49674, 0.294526, 0.28525, 0.089404, 0.065125, 0.113376, 0.148711, 0.129669, 0.332245, 0.37243]"
Cc1cccc(Cl)c1-c1nnc(C2CCCNC2)o1,"[-0.383696, 0.176276, -0.175063, -0.048648, -0.172712, 0.14068, -0.109384, -0.132505, 0.341116, -0.288746, -0.317202, 0.365691, -0.095282, -0.138128, -0.159101, 0.007773, -0.43189, -0.014504, -0.245427, 0.129914, 0.125596, 0.128958, 0.116828, 0.113489, 0.130417, 0.096311, 0.081057, 0.081045, 0.073554, 0.08045, 0.065535, 0.063389, 0.243258, 0.074312, 0.076639]"
CC(C)(NC(=O)[C@@H]1[C@H]2CNC[C@@H]12)c1noc2c(F)cccc12,"[-0.413984, 0.340616, -0.413209, -0.466807, 0.580219, -0.563511, -0.220521, -0.076711, 0.002364, -0.436939, 0.004813, -0.088611, 0.105627, -0.228832, -0.061206, 0.080724, 0.217268, -0.133204, -0.205686, -0.079606, -0.121832, -0.04718, 0.125679, 0.136931, 0.121558, 0.125992, 0.137624, 0.119288, 0.282919, 0.117444, 0.099419, 0.069393, 0.056689, 0.234136, 0.06712, 0.055931, 0.096796, 0.146982, 0.117893, 0.114413]"
s1c(C=Nn2c(N)nc(-c3ccccc3)c2)c(C)cc1,"[0.06229, -0.098226, 0.051535, -0.229523, 0.07317, 0.47635, -0.673923, -0.554082, 0.147818, 0.051368, -0.136192, -0.100743, -0.111668, -0.095945, -0.124933, -0.25267, 0.126988, -0.364345, -0.18363, -0.168393, 0.101052, 0.333171, 0.355463, 0.105088, 0.101271, 0.102527, 0.104224, 0.105373, 0.141227, 0.122057, 0.127346, 0.12167, 0.131274, 0.153011]"
CCn1ccnc1NC1(C(=O)O)CCC(C)CC1,"[-0.357559, 0.035267, -0.063748, -0.170966, -0.059946, -0.470524, 0.395871, -0.469523, 0.15266, 0.624931, -0.553581, -0.532155, -0.183502, -0.154188, 0.080472, -0.369211, -0.149281, -0.203424, 0.117018, 0.109397, 0.117147, 0.086181, 0.075982, 0.125854, 0.11573, 0.264941, 0.420748, 0.093502, 0.092722, 0.077834, 0.078605, 0.038494, 0.107512, 0.102559, 0.099226, 0.057167, 0.080768, 0.094245, 0.092776]"
CC(OC(=O)C1(c2ccccc2F)CC1)c1ccccn1,"[-0.385142, 0.185631, -0.295836, 0.577403, -0.522689, -0.009469, -0.055075, -0.115125, -0.118101, -0.066727, -0.230676, 0.258293, -0.150165, -0.234046, -0.221561, 0.193089, -0.173855, -0.032206, -0.157561, 0.096385, -0.377908, 0.123635, 0.125233, 0.12723, 0.068779, 0.116303, 0.106219, 0.108574, 0.138964, 0.127993, 0.127002, 0.126742, 0.130203, 0.098043, 0.106391, 0.117436, 0.086596]"
NC(=NN=Cc1cc(O)c(O)cc1O)c1ccncc1,"[-0.646316, 0.38427, -0.378729, -0.20857, 0.075867, -0.076366, -0.237332, 0.160961, -0.501663, 0.259143, -0.46557, -0.374762, 0.296191, -0.485423, 0.040782, -0.175821, 0.094514, -0.349306, 0.093771, -0.158075, 0.327578, 0.329452, 0.086292, 0.120946, 0.409454, 0.403268, 0.156203, 0.402126, 0.119707, 0.086323, 0.091463, 0.11962]"
N#Cc1ccc(-c2csc(C(C#N)C(=O)C3CCC3)n2)cc1,"[-0.447574, 0.272248, 0.042477, -0.099854, -0.114098, 0.065489, 0.174788, -0.244905, 0.106319, 0.171504, -0.174412, 0.302022, -0.425166, 0.459626, -0.420027, -0.101662, -0.139545, -0.128944, -0.143026, -0.364486, -0.115732, -0.101081, 0.128948, 0.118181, 0.171473, 0.171934, 0.092011, 0.085239, 0.091617, 0.07887, 0.079067, 0.084143, 0.083677, 0.115686, 0.125193]"
CC(=O)OC1CC(C)C(C(=O)O)C2(O)C1C(C)(C)CC2(C)C(=O)O,"[-0.498841, 0.686684, -0.555181, -0.310909, 0.195936, -0.234587, 0.100272, -0.366765, -0.233175, 0.696233, -0.551628, -0.556171, 0.304695, -0.559671, -0.178245, 0.231227, -0.388645, -0.389889, -0.234057, -0.021861, -0.366836, 0.635415, -0.54953, -0.528479, 0.149679, 0.155668, 0.158583, 0.055277, 0.093434, 0.093015, 0.054795, 0.111807, 0.111936, 0.106327, 0.096496, 0.41722, 0.385239, 0.080643, 0.101165, 0.109305, 0.110004, 0.107058, 0.107892, 0.10184, 0.088411, 0.097288, 0.114435, 0.124386, 0.116825, 0.425281]"
COCC(C)(O)CNC(=O)C1CC(=O)N(c2ccccc2)C1,"[-0.136129, -0.238893, -0.048413, 0.334991, -0.432673, -0.584351, -0.057389, -0.402479, 0.538775, -0.556038, -0.098352, -0.284629, 0.528133, -0.540412, -0.166391, 0.194882, -0.206457, -0.083095, -0.125743, -0.081424, -0.193238, -0.041038, 0.083952, 0.082737, 0.100996, 0.069702, 0.063669, 0.118598, 0.124017, 0.120206, 0.378836, 0.096724, 0.077599, 0.293624, 0.098289, 0.125488, 0.126893, 0.117079, 0.105788, 0.101628, 0.105483, 0.126097, 0.082732, 0.080225]"
CNC1=Nc2ccc(N3CCC(C)CC3)cc2S(=O)(=O)N1,"[-0.158494, -0.396996, 0.544196, -0.560178, 0.239036, -0.142617, -0.16547, 0.171401, -0.188912, -0.020562, -0.185594, 0.088109, -0.370064, -0.17974, -0.019851, -0.17607, -0.201466, 1.233448, -0.578058, -0.584779, -0.589632, 0.103774, 0.086769, 0.101876, 0.296294, 0.122518, 0.111738, 0.077332, 0.055876, 0.086057, 0.079578, 0.042336, 0.104619, 0.101337, 0.101262, 0.087123, 0.0773, 0.05016, 0.070152, 0.125328, 0.360865]"
[n+]1(C=C)ccc(-c2cc[n+](Cc3ccccc3)cc2)cc1,"[0.135966, -0.011141, -0.263315, 0.073029, -0.144374, 0.136508, 0.124759, -0.138437, 0.068171, 0.121771, -0.100273, 0.047963, -0.142727, -0.074637, -0.076137, -0.077485, -0.145592, 0.08175, -0.14114, -0.143947, 0.069467, 0.139443, 0.182151, 0.172572, 0.153265, 0.169015, 0.161058, 0.154298, 0.12868, 0.126847, 0.112486, 0.114636, 0.117915, 0.118123, 0.11587, 0.13679, 0.167675, 0.168996, 0.159999]"
Oc1ccc([C@@H]2C[C@@H]3[C@@](C)([C@](O)(C#C)CC3)CC2)cc1,"[-0.511963, 0.319741, -0.224635, -0.122261, 0.043405, -0.005331, -0.181353, -0.006135, 0.092121, -0.369719, 0.317213, -0.558797, -0.054803, -0.359956, -0.216632, -0.149712, -0.166946, -0.152542, -0.127487, -0.261243, 0.395603, 0.130807, 0.100923, 0.053743, 0.077116, 0.072867, 0.057875, 0.110025, 0.106328, 0.10657, 0.381397, 0.244454, 0.094137, 0.086082, 0.076841, 0.070667, 0.076726, 0.07632, 0.076268, 0.073922, 0.104403, 0.123959]"
CC1=C(c2ccccc2)C1C(=O)NCc1cnc2c(C)cccn12,"[-0.342019, 0.081751, -0.032911, 0.087315, -0.124512, -0.09792, -0.095044, -0.103535, -0.136571, -0.263887, 0.559129, -0.571979, -0.415486, -0.01571, 0.016101, -0.063079, -0.4501, 0.218898, 0.07845, -0.357471, -0.15567, -0.152203, -0.012227, 0.007024, 0.117763, 0.135425, 0.130358, 0.113862, 0.10803, 0.103424, 0.106724, 0.111663, 0.099582, 0.299861, 0.092735, 0.087916, 0.124324, 0.124616, 0.124327, 0.12278, 0.119156, 0.12576, 0.093352]"
Cc1ccc(NC(=O)C2C=C(O)N=C(N3CCOCC3)N2)cc1Cl,"[-0.364956, 0.078893, -0.131874, -0.201981, 0.26425, -0.401919, 0.494164, -0.537087, 0.10874, -0.45598, 0.475751, -0.509396, -0.624963, 0.500492, -0.214157, -0.072272, 0.037142, -0.256742, 0.042392, -0.058866, -0.430269, -0.271125, 0.107705, -0.13366, 0.114867, 0.12191, 0.115633, 0.114186, 0.129384, 0.263955, 0.084906, 0.149222, 0.401048, 0.088492, 0.092117, 0.076212, 0.063057, 0.077751, 0.059517, 0.080051, 0.095086, 0.303321, 0.125]"
O=C1OCc2c1ccc(Br)c2Br,"[-0.508869, 0.567656, -0.279901, 0.015583, 0.033826, -0.098227, -0.049696, -0.129644, 0.087073, -0.078273, 0.015569, -0.064932, 0.107462, 0.10729, 0.13395, 0.141133]"
CC[C@]1(c2ccccc2Cl)OC[C@H]([C@@H]2CCCCN2)O1,"[-0.311159, -0.186147, 0.421787, -0.083297, -0.09754, -0.110052, -0.078619, -0.169003, 0.129284, -0.127144, -0.321658, 0.003654, 0.115561, 0.100688, -0.169126, -0.108883, -0.146328, 0.031108, -0.461906, -0.358154, 0.103031, 0.09595, 0.104429, 0.096205, 0.092699, 0.113171, 0.106842, 0.109373, 0.124915, 0.057909, 0.085127, 0.044584, 0.048627, 0.081937, 0.071499, 0.066401, 0.066383, 0.075125, 0.065669, 0.045982, 0.034129, 0.236945]"
CC1CCC2C(C1)c1c([nH]c(=O)n(-c3ccccc3)c1=O)OC2(C)C,"[-0.363835, 0.085139, -0.159912, -0.139737, -0.095519, 0.034066, -0.198685, -0.341359, 0.418424, -0.456823, 0.650818, -0.587539, -0.277167, 0.192984, -0.157924, -0.089427, -0.106183, -0.089545, -0.157004, 0.510367, -0.525612, -0.286909, 0.371913, -0.425802, -0.428628, 0.102286, 0.103609, 0.098416, 0.045805, 0.073263, 0.066439, 0.07272, 0.077785, 0.06995, 0.067978, 0.072409, 0.085881, 0.349997, 0.123223, 0.106326, 0.104437, 0.104034, 0.127297, 0.13002, 0.124849, 0.1329, 0.12696, 0.126609, 0.130708]"
CC(C)(N)c1nc2ccc(F)c(F)c2n1CC#N,"[-0.405605, 0.324818, -0.40948, -0.721963, 0.237169, -0.477968, 0.150115, -0.144357, -0.215861, 0.170464, -0.1399, 0.099477, -0.121863, -0.019449, -0.061581, -0.066199, 0.320428, -0.455649, 0.121164, 0.13083, 0.129206, 0.131942, 0.115479, 0.128599, 0.292922, 0.297261, 0.135141, 0.149918, 0.144916, 0.160025]"
CN(C)c1cnn(CC(=O)C(C)(C)C)c(=O)c1Cl,"[-0.226629, 0.003765, -0.22773, 0.134137, -0.064739, -0.209048, 0.055847, -0.185327, 0.426117, -0.435638, 0.164595, -0.380463, -0.37649, -0.384348, 0.399451, -0.560941, -0.127361, -0.070931, 0.124322, 0.1096, 0.104451, 0.114657, 0.110132, 0.102837, 0.107687, 0.132655, 0.120364, 0.111107, 0.111085, 0.115229, 0.109437, 0.118539, 0.122367, 0.119185, 0.120118, 0.11196]"
CCS(=O)(=O)N1C(C(N)=O)CC2CCCCC12,"[-0.302678, -0.26345, 1.166053, -0.59941, -0.596919, -0.356296, 0.02803, 0.580817, -0.704347, -0.570386, -0.19375, 0.001911, -0.151414, -0.121085, -0.120509, -0.180444, 0.120809, 0.114918, 0.124451, 0.110975, 0.136803, 0.148372, 0.079127, 0.347826, 0.341913, 0.080005, 0.0954, 0.06058, 0.07154, 0.074292, 0.065649, 0.065731, 0.065893, 0.0657, 0.078073, 0.079646, 0.056173]"
COc1ccc2c(c1)[C@H](OC)[C@@H]1c3c(cc4c(c3-2)OCO4)CCN1C,"[-0.133333, -0.214453, 0.268777, -0.254046, -0.096859, 0.002061, 0.024791, -0.261995, 0.107896, -0.237421, -0.134187, 0.039074, -0.065264, 0.069722, -0.269918, 0.157558, 0.100255, -0.069106, -0.244613, 0.224374, -0.257241, -0.181485, -0.026411, -0.184711, -0.230299, 0.109059, 0.096212, 0.095817, 0.119875, 0.105981, 0.127659, 0.059264, 0.084309, 0.099496, 0.086612, 0.047555, 0.136353, 0.07013, 0.075537, 0.084907, 0.088232, 0.070602, 0.048214, 0.094201, 0.076289, 0.090529]"
N#CC1(NCC(F)(F)F)CCc2ccccc2C1,"[-0.432389, 0.241231, 0.236396, -0.424652, -0.202316, 0.777123, -0.250286, -0.257559, -0.250179, -0.1934, -0.156652, 0.051261, -0.148077, -0.105895, -0.105184, -0.149763, 0.057075, -0.233417, 0.261256, 0.127307, 0.109077, 0.100729, 0.111058, 0.098218, 0.08755, 0.106848, 0.104772, 0.104706, 0.108919, 0.114922, 0.111319]"
CSc1nc(N)nc2sc(C(C)=O)c(N)c12,"[-0.339891, -0.027992, 0.247353, -0.492648, 0.614193, -0.663681, -0.514618, 0.231852, 0.01373, -0.30388, 0.498054, -0.451265, -0.528186, 0.321141, -0.593508, -0.216297, 0.158608, 0.14066, 0.140324, 0.35267, 0.354858, 0.139, 0.137844, 0.138694, 0.330722, 0.312262]"
Nc1n[nH]cc1S(=O)(=O)NC1CCN2CCCC12,"[-0.656047, 0.401676, -0.399015, -0.082779, 0.031304, -0.359242, 1.201597, -0.603228, -0.594484, -0.585626, 0.145105, -0.210358, -0.023218, -0.221908, -0.027531, -0.135519, -0.17525, 0.076736, 0.339394, 0.335533, 0.318208, 0.135793, 0.311867, 0.054227, 0.090297, 0.087401, 0.063703, 0.041105, 0.041367, 0.059489, 0.071369, 0.074254, 0.080112, 0.080139, 0.033527]"
COc1nc(N)nc(N)c1S(=O)(=O)c1ccccc1,"[-0.119763, -0.204419, 0.482792, -0.59604, 0.641626, -0.662308, -0.615811, 0.527374, -0.63461, -0.48632, 1.09353, -0.60581, -0.596527, -0.097124, -0.082196, -0.089777, -0.070613, -0.091339, -0.072894, 0.110475, 0.102704, 0.104041, 0.352962, 0.351293, 0.343224, 0.346915, 0.114417, 0.113105, 0.105986, 0.11289, 0.122219]"
O=C1CC(c2ccccc2Cl)C2=C(COC2=O)N1,"[-0.537257, 0.592928, -0.30129, 0.04825, 0.013837, -0.128411, -0.095868, -0.079852, -0.157318, 0.09731, -0.100895, -0.260946, 0.209538, -0.017561, -0.303954, 0.56139, -0.523391, -0.39924, 0.134088, 0.145465, 0.086548, 0.114535, 0.109282, 0.11243, 0.126027, 0.113398, 0.109941, 0.331013]"
O=C1C=C(OC)[C@@H](O)C[C@H]1[C@@H](c1ccccc1)C=C,"[-0.477578, 0.47947, -0.426495, 0.263892, -0.166833, -0.138203, 0.173793, -0.55749, -0.22551, -0.110383, -0.029868, 0.08249, -0.138768, -0.096923, -0.118682, -0.099865, -0.160019, -0.042787, -0.342321, 0.144883, 0.104858, 0.108012, 0.114636, 0.052907, 0.382187, 0.089852, 0.099865, 0.085389, 0.076813, 0.109194, 0.101562, 0.100418, 0.099268, 0.102052, 0.092871, 0.128508, 0.138801]"
O=C(Nc1nncs1)c1c(O)n(C2CC2)c2c(c1=O)CCCC2,"[-0.512248, 0.586926, -0.389495, 0.306687, -0.268758, -0.179345, -0.03015, 0.004934, -0.424903, 0.451039, -0.483801, -0.113729, 0.089824, -0.259068, -0.255846, 0.170204, -0.141946, 0.404097, -0.527774, -0.131232, -0.128754, -0.116222, -0.190705, 0.31581, 0.155532, 0.392384, 0.102904, 0.126032, 0.124376, 0.126438, 0.12006, 0.087093, 0.082388, 0.075105, 0.074418, 0.077786, 0.07734, 0.102418, 0.100178]"
FCc1n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c(=O)c1,"[-0.169405, 0.037568, 0.24103, -0.214855, 0.219882, -0.342208, 0.116766, 0.047976, -0.557219, 0.121381, -0.561398, 0.113592, -0.551734, 0.656112, -0.602341, -0.484139, 0.615696, -0.593993, -0.413467, 0.078977, 0.0969, 0.078318, 0.067246, 0.061289, 0.068418, 0.390983, 0.074107, 0.415946, 0.078739, 0.378376, 0.36717, 0.164286]"
COCC(C)(C#N)NC(=O)CC(C)c1ccc(F)cc1F,"[-0.13282, -0.227129, -0.022405, 0.281528, -0.414572, 0.257106, -0.441569, -0.49255, 0.594019, -0.517863, -0.303334, 0.078704, -0.360099, -0.071957, -0.080616, -0.257887, 0.325538, -0.16344, -0.362431, 0.273657, -0.151604, 0.083362, 0.085398, 0.107842, 0.077599, 0.074098, 0.131772, 0.133296, 0.139602, 0.306732, 0.119049, 0.11529, 0.063966, 0.109849, 0.115531, 0.102373, 0.110389, 0.143057, 0.170519]"
CN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)O)cc21,"[-0.213056, -0.144733, 0.466252, -0.517892, -0.06049, -0.085122, -0.083747, -0.071189, -0.09664, -0.054893, 0.54144, -0.56341, -0.10706, -0.072573, -0.116901, -0.05716, 0.644804, -0.524021, -0.538529, -0.158644, 0.162258, 0.129976, 0.121344, 0.117849, 0.123631, 0.11546, 0.11657, 0.124704, 0.131943, 0.122695, 0.415537, 0.131599]"
CC#CCCNC(=O)C1CCc2nc(C)nc(C(F)(F)F)c2C1,"[-0.280217, -0.080116, -0.160423, -0.10128, 0.040782, -0.437379, 0.536706, -0.558471, -0.096403, -0.139045, -0.19554, 0.275476, -0.454165, 0.484206, -0.437908, -0.409708, 0.036023, 0.728555, -0.236857, -0.243587, -0.236107, -0.01316, -0.183342, 0.130251, 0.130136, 0.131562, 0.105907, 0.098826, 0.070875, 0.083232, 0.304986, 0.08021, 0.085337, 0.093368, 0.105786, 0.109084, 0.139941, 0.14626, 0.141535, 0.097455, 0.107206]"
O=C(O)CCc1ccc(-c2cccs2)n1-c1ccc(C(=O)O)cc1,"[-0.557755, 0.702041, -0.574446, -0.278681, -0.162679, 0.140025, -0.258756, -0.231505, 0.089839, -0.028405, -0.165785, -0.10923, -0.200771, 0.060941, -0.101515, 0.1817, -0.142607, -0.094579, -0.085084, 0.651822, -0.514317, -0.544858, -0.081677, -0.150078, 0.423205, 0.112581, 0.138954, 0.084368, 0.110524, 0.134982, 0.132581, 0.123769, 0.123699, 0.150287, 0.130515, 0.12121, 0.409024, 0.125893, 0.13477]"
N#CCc1ccc(OC(=O)c2cccnc2C(F)(F)F)cc1,"[-0.481341, 0.336557, -0.203575, 0.09019, -0.128908, -0.185752, 0.263403, -0.283726, 0.578016, -0.473499, -0.098297, -0.026176, -0.127692, 0.12311, -0.305771, 0.049772, 0.738929, -0.241093, -0.243001, -0.239639, -0.19016, -0.123221, 0.142574, 0.142854, 0.120062, 0.143553, 0.131763, 0.134136, 0.10356, 0.138517, 0.114853]"
S(C(=O)OCC)CC(=O)c1ccc(OC)cc1,"[-0.101926, 0.52655, -0.508433, -0.270072, 0.129705, -0.364794, -0.264119, 0.464343, -0.462281, -0.091588, -0.046321, -0.242425, 0.286198, -0.202787, -0.135108, -0.217894, -0.078586, 0.067266, 0.069926, 0.117978, 0.117579, 0.11908, 0.141586, 0.142079, 0.113245, 0.127404, 0.100867, 0.112915, 0.101045, 0.134083, 0.114486]"
Cc1nc(C(N)c2ccccc2F)n2ccccc12,"[-0.37313, 0.161355, -0.469364, 0.169144, 0.122134, -0.680729, -0.078671, -0.100853, -0.119674, -0.067553, -0.229176, 0.250147, -0.157074, -0.002907, -0.007723, -0.156348, -0.10751, -0.140692, 0.033273, 0.117225, 0.130035, 0.117114, 0.069644, 0.285903, 0.293013, 0.11218, 0.110012, 0.110433, 0.140154, 0.104895, 0.126633, 0.112212, 0.1259]"
CC(=O)OC1(C(C)CN(C)C)CCCCC1c1ccccc1,"[-0.501331, 0.684429, -0.548058, -0.321155, 0.26239, -0.023953, -0.357794, -0.055559, -0.122761, -0.231505, -0.22384, -0.210361, -0.130538, -0.116503, -0.139238, -0.111598, 0.090585, -0.145315, -0.094118, -0.112288, -0.091786, -0.142162, 0.149116, 0.15698, 0.156647, 0.052569, 0.094339, 0.10228, 0.09655, 0.038287, 0.074826, 0.072047, 0.096321, 0.096461, 0.071862, 0.094873, 0.099823, 0.087709, 0.095679, 0.075529, 0.069309, 0.061417, 0.068024, 0.064892, 0.07938, 0.087776, 0.100653, 0.099842, 0.100909, 0.100456, 0.097906]"
N#CC1CCCCCC1N1CCC(CC(N)=O)CC1,"[-0.49333, 0.303044, -0.056239, -0.137551, -0.118692, -0.126586, -0.117756, -0.178352, 0.089921, -0.235461, -0.017276, -0.185885, 0.077051, -0.312822, 0.653304, -0.724418, -0.579895, -0.182127, -0.014746, 0.097989, 0.087365, 0.083836, 0.065747, 0.072442, 0.064033, 0.064974, 0.070194, 0.062538, 0.081336, 0.083288, 0.055575, 0.043066, 0.051834, 0.080416, 0.081055, 0.050441, 0.109256, 0.114324, 0.341885, 0.34144, 0.078326, 0.069154, 0.063542, 0.043762]"
CCCC1CCC2(CC1)OC(=O)C(C)=C2C(=O)O,"[-0.328663, -0.072412, -0.166735, 0.031742, -0.153628, -0.205812, 0.294429, -0.212758, -0.147232, -0.327197, 0.550192, -0.510349, 0.059007, -0.357511, -0.185944, 0.677515, -0.527948, -0.535068, 0.098041, 0.094417, 0.097001, 0.061156, 0.063184, 0.065302, 0.07349, 0.043548, 0.074052, 0.077257, 0.09179, 0.105911, 0.101759, 0.095094, 0.078234, 0.072507, 0.140277, 0.132407, 0.13063, 0.422312]"
O=C1CSc2ncc(C(=O)NCCCc3ccccc3)cc2N1,"[-0.552367, 0.593682, -0.289421, -0.032613, 0.103311, -0.328212, 0.048698, -0.073194, 0.532948, -0.571728, -0.405612, 0.034148, -0.150063, -0.167726, 0.108702, -0.161617, -0.095805, -0.111903, -0.099453, -0.159043, -0.15719, 0.167025, -0.409003, 0.146945, 0.164461, 0.099508, 0.293055, 0.064175, 0.088313, 0.082909, 0.076748, 0.082817, 0.086206, 0.105562, 0.101781, 0.100459, 0.102162, 0.10546, 0.139149, 0.336728]"
S(C(=NCC)NCC)[C@@H]1C(=O)N(c2ccc(OC)cc2)C(=O)C1,"[-0.156962, 0.333251, -0.415484, 0.085476, -0.349261, -0.419699, 0.08088, -0.364254, -0.081987, 0.51831, -0.483668, -0.245132, 0.163513, -0.142984, -0.206224, 0.25889, -0.215294, -0.13196, -0.231636, -0.140184, 0.556532, -0.496378, -0.311071, 0.059811, 0.044204, 0.106767, 0.103313, 0.105663, 0.280614, 0.067883, 0.064212, 0.110323, 0.11409, 0.107539, 0.12684, 0.124873, 0.135416, 0.109682, 0.095831, 0.096581, 0.124343, 0.131657, 0.138529, 0.147158]"
Clc1ccsc1-c1nn2c(C3CC3)nnc2s1,"[-0.069851, 0.119674, -0.169721, -0.146953, 0.148317, -0.125475, 0.154034, -0.227751, 0.057058, 0.232058, -0.081187, -0.206652, -0.216417, -0.287619, -0.300218, 0.164953, 0.052047, 0.152272, 0.165522, 0.108226, 0.119506, 0.120937, 0.120756, 0.116485]"
COc1ncccc1CN1CCOCC2(CN(C)CC2C)C1,"[-0.123441, -0.221192, 0.359484, -0.43675, 0.095037, -0.194449, -0.068574, -0.064314, -0.056045, -0.182494, -0.073135, 0.03381, -0.288079, 0.023744, 0.041307, -0.089294, -0.181056, -0.230788, -0.059829, 0.023872, -0.357625, -0.082176, 0.097459, 0.094948, 0.10547, 0.085804, 0.116216, 0.107788, 0.088901, 0.059485, 0.058684, 0.086251, 0.067, 0.052605, 0.063255, 0.044894, 0.07326, 0.059779, 0.096579, 0.068976, 0.096344, 0.064944, 0.053801, 0.05364, 0.100746, 0.108911, 0.109902, 0.062992, 0.053349]"
CCOc1cccc(OC(c2ccsc2)C(C)N)c1,"[-0.373865, 0.117043, -0.262801, 0.291881, -0.269564, -0.041481, -0.283171, 0.298266, -0.258252, 0.110863, 0.031421, -0.157639, -0.189996, 0.095656, -0.233769, 0.200852, -0.381427, -0.712244, -0.369085, 0.118619, 0.116814, 0.110851, 0.056069, 0.068435, 0.12645, 0.104014, 0.115135, 0.063633, 0.127346, 0.152143, 0.157519, 0.027045, 0.111717, 0.114904, 0.11214, 0.287274, 0.277866, 0.139339]"
S(=O)(=O)(N1N=C(c2ccccc2)CC1)c1ccc([N+]([O-])=O)cc1,"[1.091557, -0.546365, -0.560548, -0.177903, -0.271743, 0.199172, 0.02429, -0.120778, -0.094878, -0.092742, -0.095861, -0.128169, -0.212474, -0.009249, -0.071719, -0.062803, -0.104108, 0.075402, 0.579916, -0.381041, -0.380655, -0.101451, -0.055664, 0.112169, 0.109619, 0.106681, 0.108636, 0.104683, 0.115371, 0.112978, 0.091668, 0.087032, 0.138688, 0.142444, 0.142879, 0.124966]"
CCOC(=O)C1N=C(C)C(CNCc2ccco2)=C1C,"[-0.363495, 0.121974, -0.296356, 0.59794, -0.528376, -0.050909, -0.458931, 0.318754, -0.402838, -0.109519, -0.00304, -0.423854, -0.063398, 0.182924, -0.255177, -0.195306, 0.014032, -0.160623, 0.099789, -0.369874, 0.115193, 0.114123, 0.11659, 0.069592, 0.065023, 0.108478, 0.139938, 0.134723, 0.136709, 0.078226, 0.073018, 0.23715, 0.096663, 0.085198, 0.142375, 0.139778, 0.117935, 0.11937, 0.125773, 0.130432]"
S1CN(C(=O)C(C)(C)C)C(C(=O)N(CCC(F)(F)F)C)C1,"[-0.138748, -0.044808, -0.175849, 0.459375, -0.534522, 0.166476, -0.375224, -0.377838, -0.379329, 0.028446, 0.434091, -0.536491, -0.094377, -0.003751, -0.380027, 0.799184, -0.253527, -0.263965, -0.265536, -0.237164, -0.168095, 0.104082, 0.089066, 0.11117, 0.110334, 0.111209, 0.119555, 0.107442, 0.122119, 0.117106, 0.108927, 0.122023, 0.088483, 0.084489, 0.088198, 0.144397, 0.146443, 0.114558, 0.121578, 0.101286, 0.117769, 0.111446]"
O=C(NN=Cc1cnccc1)C1=NN[C@@H]2[C@@H]1CCCC2,"[-0.501644, 0.477379, -0.26864, -0.126426, -0.002946, 0.014392, 0.049057, -0.347157, 0.094645, -0.145204, -0.066302, 0.01366, -0.219768, -0.255645, 0.125901, -0.048303, -0.149718, -0.124129, -0.117605, -0.182824, 0.277987, 0.095154, 0.087529, 0.084239, 0.123429, 0.113212, 0.275857, 0.050382, 0.082122, 0.077718, 0.079429, 0.063695, 0.073607, 0.071485, 0.067886, 0.075897, 0.081651]"
S(=O)(=O)(c1nc2c(nc1N1CCCC1)cccc2)c1ccccc1,"[1.028598, -0.573304, -0.562173, -0.023704, -0.280728, 0.152941, 0.185068, -0.379152, 0.293785, -0.178782, -0.019674, -0.140484, -0.140882, -0.019277, -0.169399, -0.070314, -0.095198, -0.150531, -0.095096, -0.081533, -0.090255, -0.065417, -0.091482, -0.069537, 0.063224, 0.076346, 0.07695, 0.071621, 0.075288, 0.075653, 0.085634, 0.064387, 0.122596, 0.112273, 0.111802, 0.123651, 0.122503, 0.113092, 0.109783, 0.114217, 0.117513]"
CCCCC(N)c1nnc(CC(C)(C)C(=O)O)o1,"[-0.325516, -0.073377, -0.119746, -0.171283, 0.126343, -0.679095, 0.30356, -0.314572, -0.315536, 0.390989, -0.28273, 0.102166, -0.39795, -0.379598, 0.62061, -0.50775, -0.544984, -0.231812, 0.098207, 0.097181, 0.095654, 0.063216, 0.061199, 0.069209, 0.063197, 0.088946, 0.07872, 0.080999, 0.292783, 0.292596, 0.124906, 0.142883, 0.131381, 0.113518, 0.136015, 0.120083, 0.125412, 0.112346, 0.41183]"
C=CC[C@]1(Nc2ccccc2)C[C@@H](C)N(C)C[C@H]1C,"[-0.349897, -0.00127, -0.212918, 0.239936, -0.434232, 0.257582, -0.211881, -0.08021, -0.16271, -0.080201, -0.224806, -0.267368, 0.17172, -0.377145, -0.227937, -0.220862, -0.049941, -0.028292, -0.349566, 0.13459, 0.129297, 0.086088, 0.095539, 0.092217, 0.255858, 0.102942, 0.101188, 0.098892, 0.099961, 0.110449, 0.089391, 0.089424, 0.028355, 0.111752, 0.110894, 0.116267, 0.094875, 0.100293, 0.07046, 0.048193, 0.061185, 0.064545, 0.105662, 0.105056, 0.106624]"
COc1c(Cl)cc(Cl)cc1C(CCN)C(C)C,"[-0.129023, -0.225068, 0.119379, 0.070426, -0.091447, -0.225585, 0.162846, -0.13314, -0.204043, 0.02062, -0.034323, -0.178942, 0.077236, -0.693954, 0.103353, -0.364505, -0.364011, 0.099395, 0.084525, 0.102599, 0.146929, 0.122324, 0.064931, 0.075856, 0.080317, 0.029765, 0.059333, 0.277976, 0.276992, 0.039327, 0.100633, 0.108397, 0.107929, 0.105432, 0.102086, 0.105434]"
NC(CS(=O)(=O)c1ccccc1)c1cc(F)ccc1F,"[-0.713314, 0.222797, -0.367164, 1.102868, -0.610122, -0.619118, -0.116646, -0.08486, -0.089365, -0.067258, -0.090717, -0.083772, -0.038664, -0.252785, 0.285023, -0.172319, -0.203827, -0.196946, 0.239885, -0.158984, 0.30174, 0.304366, 0.047449, 0.157664, 0.141487, 0.125102, 0.122309, 0.118651, 0.122587, 0.124736, 0.147084, 0.151238, 0.150878]"
O=C1O[C@@H]2[C@@H](O)C=C3[C@@H]([N@@+](O)(C)CC3)[C@@H]2c2c1cc1c(c2)OCO1,"[-0.502376, 0.574397, -0.305388, 0.108984, 0.180442, -0.540675, -0.17287, 0.033681, 0.030704, 0.320265, -0.407843, -0.316016, -0.083594, -0.175691, -0.111615, 0.073159, -0.134179, -0.173494, 0.155981, 0.200479, -0.261506, -0.23157, 0.225183, -0.229765, 0.076896, 0.049164, 0.382764, 0.150505, 0.102886, 0.417362, 0.167051, 0.165483, 0.164333, 0.126077, 0.132767, 0.125101, 0.119762, 0.109058, 0.15731, 0.128449, 0.084758, 0.083583]"
CC1Oc2ccccc2C=C1c1noc(C2CCNCC2)n1,"[-0.408434, 0.230895, -0.265439, 0.241853, -0.221733, -0.062991, -0.141786, -0.112639, -0.029079, -0.110453, -0.060221, 0.291552, -0.280788, -0.099887, 0.385979, -0.052925, -0.168756, 0.028874, -0.452206, 0.01743, -0.177673, -0.47533, 0.127348, 0.124719, 0.122947, 0.061774, 0.131444, 0.104682, 0.10608, 0.113814, 0.123534, 0.094653, 0.087515, 0.093619, 0.043904, 0.054815, 0.239474, 0.070846, 0.05321, 0.085981, 0.083398]"
FC1(C)C(n2c(=O)nc(N)cc2)OC2(CO)C1OC2,"[-0.211544, 0.28516, -0.451601, 0.1903, -0.180353, 0.633907, -0.551228, -0.611609, 0.528746, -0.646904, -0.366529, 0.106635, -0.333296, 0.18907, 0.030946, -0.530885, 0.018702, -0.306082, -0.043975, 0.145121, 0.14094, 0.128535, 0.080518, 0.350562, 0.354301, 0.149702, 0.11519, 0.096587, 0.053643, 0.364779, 0.096835, 0.078331, 0.095494]"
Nc1oc(=O)c2ccccc2c1Nc1ccc(Br)cc1,"[-0.653701, 0.421251, -0.284525, 0.573537, -0.519798, -0.147115, -0.068084, -0.129878, -0.051064, -0.154281, 0.071376, -0.110324, -0.37981, 0.232678, -0.1984, -0.124213, 0.083308, -0.16123, -0.121492, -0.185221, 0.359555, 0.343846, 0.116462, 0.110174, 0.11026, 0.104368, 0.277552, 0.123849, 0.122591, 0.124653, 0.113678]"
S(/C(Nc1ccc(OCC)cc1)=C(\C#N)C(=O)N)C,"[-0.022274, 0.24578, -0.319172, 0.169796, -0.145516, -0.206953, 0.263105, -0.249319, 0.116447, -0.365422, -0.23115, -0.142099, -0.302195, 0.284187, -0.496115, 0.614066, -0.585707, -0.698975, -0.342239, 0.314026, 0.127017, 0.134131, 0.059231, 0.059053, 0.116915, 0.116274, 0.115557, 0.121636, 0.12254, 0.352858, 0.348843, 0.142711, 0.159893, 0.12307]"
Cc1cccc(C)c1-n1nc(C(C)(C)N)c(=O)cc1C,"[-0.368818, 0.108986, -0.166678, -0.07879, -0.166774, 0.112043, -0.372006, 0.006125, 0.04324, -0.206529, 0.049113, 0.351086, -0.399904, -0.424269, -0.74259, 0.379263, -0.531067, -0.350192, 0.256075, -0.407331, 0.125533, 0.119279, 0.126809, 0.112288, 0.107917, 0.112899, 0.129373, 0.127685, 0.119343, 0.117085, 0.1077, 0.109055, 0.117202, 0.118816, 0.110963, 0.286071, 0.283221, 0.152005, 0.14809, 0.138657, 0.139023]"
O[C@@H]1C([C@@H](O)C)=C[C@@H](n2c3ncnc(N)c3nc2)[C@@H]1O,"[-0.565189, 0.160891, -0.055735, 0.285686, -0.553804, -0.419383, -0.199222, 0.070608, -0.100739, 0.26705, -0.47685, 0.271136, -0.513657, 0.437007, -0.647603, -0.056251, -0.405369, 0.12739, 0.157055, -0.547961, 0.369597, 0.035272, 0.056354, 0.38153, 0.123809, 0.131249, 0.120118, 0.137651, 0.089553, 0.07753, 0.35527, 0.349062, 0.113655, 0.050413, 0.373878]"
CCC(C)C(C(=O)O)N1C(=O)NC2NC(=O)NC12,"[-0.329242, -0.114169, 0.050468, -0.380482, -0.025686, 0.637281, -0.548096, -0.533992, -0.309664, 0.642185, -0.568505, -0.518346, 0.269687, -0.524741, 0.694782, -0.620609, -0.526405, 0.201768, 0.105915, 0.09313, 0.104166, 0.072702, 0.077694, 0.071296, 0.10944, 0.11355, 0.107369, 0.094788, 0.434489, 0.331764, 0.057069, 0.345376, 0.317419, 0.067599]"
CCc1nn(C)c(NC(=O)NCC(O)c2cccs2)c1CC,"[-0.319071, -0.118446, 0.143686, -0.406718, 0.118561, -0.22892, 0.18458, -0.482513, 0.680325, -0.574974, -0.470059, -0.055017, 0.215568, -0.557921, -0.064817, -0.163742, -0.115987, -0.185777, 0.058415, -0.170573, -0.069382, -0.32925, 0.105398, 0.099583, 0.097408, 0.087985, 0.080319, 0.121272, 0.113921, 0.11901, 0.311268, 0.292064, 0.090211, 0.074331, 0.074216, 0.374838, 0.133608, 0.128711, 0.153471, 0.080504, 0.070582, 0.098661, 0.104428, 0.100243]"
CCc1cc(=O)oc2cc(C)cc(OCc3nnn[nH]3)c12,"[-0.328841, -0.12549, 0.196517, -0.363537, 0.61132, -0.542043, -0.257286, 0.290119, -0.31355, 0.233702, -0.375548, -0.336873, 0.250242, -0.217544, -0.018625, 0.278568, -0.326368, -0.073982, -0.097173, -0.18712, -0.200581, 0.104777, 0.10997, 0.10584, 0.096563, 0.101071, 0.150491, 0.144299, 0.129117, 0.125716, 0.127581, 0.127566, 0.115053, 0.127576, 0.338471]"
CCOC(=O)C1CCCN(c2nccc(C)c2N)C1,"[-0.37247, 0.127123, -0.309455, 0.596768, -0.533768, -0.13, -0.131674, -0.144629, -0.013224, -0.248172, 0.211791, -0.379529, 0.04604, -0.219091, 0.091565, -0.35678, 0.116953, -0.630734, -0.028754, 0.116466, 0.118583, 0.113532, 0.066951, 0.061408, 0.091049, 0.080066, 0.076753, 0.079992, 0.07374, 0.076762, 0.052837, 0.080071, 0.117503, 0.117865, 0.11795, 0.123146, 0.298216, 0.31067, 0.066058, 0.068423]"
S(=O)(=O)(c1ccc(OC)cc1)c1nonc1C,"[1.053411, -0.55333, -0.551168, -0.154539, -0.050133, -0.206826, 0.293151, -0.197024, -0.140905, -0.228794, -0.035926, -0.077444, -0.157165, 0.083164, -0.236869, 0.253732, -0.394544, 0.122473, 0.144138, 0.103348, 0.104387, 0.116543, 0.133496, 0.122782, 0.153383, 0.153009, 0.147651]"
O=C(Cn1cnc2c(oc3ccccc23)c1=O)N1CCCS1(=O)=O,"[-0.528553, 0.538499, -0.158667, -0.092163, 0.201736, -0.381942, 0.142994, -0.009575, -0.155941, 0.221019, -0.199003, -0.06457, -0.119899, -0.08735, -0.071671, 0.428255, -0.52401, -0.333603, -0.015292, -0.122142, -0.308846, 1.20554, -0.566689, -0.559411, 0.136656, 0.127708, 0.110391, 0.144325, 0.108163, 0.112483, 0.120323, 0.094026, 0.081164, 0.098273, 0.110456, 0.153837, 0.163477]"
O=C(O)c1ccc(SSc2ccc(C(=O)O)cc2)cc1,"[-0.56095, 0.641953, -0.549268, -0.066763, -0.071952, -0.121392, 0.081769, -0.080765, -0.080466, 0.070548, -0.101287, -0.106041, -0.067424, 0.641017, -0.524506, -0.538148, -0.08036, -0.107782, -0.125834, -0.070068, 0.432385, 0.121806, 0.119933, 0.118964, 0.120649, 0.415098, 0.127449, 0.122877, 0.120217, 0.118343]"
COc1ccc(F)cc1C[C@](O)(C1CCCC1)[C@@H]1CNCCO1,"[-0.131501, -0.203614, 0.180433, -0.212049, -0.220049, 0.271529, -0.17569, -0.26883, 0.046585, -0.250751, 0.248071, -0.531531, -0.052459, -0.15144, -0.114018, -0.118444, -0.151597, 0.087025, -0.054871, -0.429751, -0.026776, 0.034657, -0.285342, 0.095148, 0.095673, 0.107747, 0.120927, 0.136431, 0.139877, 0.097852, 0.096992, 0.362749, 0.064661, 0.065113, 0.06947, 0.057352, 0.057964, 0.061498, 0.061967, 0.058629, 0.075253, 0.050064, 0.083943, 0.074464, 0.24065, 0.059469, 0.067934, 0.044674, 0.063911]"
Cn1cnnc1NC(=O)c1cccc(F)c1Cl,"[-0.220808, -0.003801, 0.044096, -0.26244, -0.354963, 0.372768, -0.461423, 0.554233, -0.499794, -0.08082, -0.115782, -0.058719, -0.203693, 0.246925, -0.139098, 0.001174, -0.068819, 0.127829, 0.113806, 0.129585, 0.138633, 0.33781, 0.131047, 0.120475, 0.151781]"
O=C(c1ccc(-c2ccccc2)cc1)C[N+](CC1OCCCO1)(C)C,"[-0.43755, 0.425756, -0.064616, -0.090579, -0.133305, 0.102842, 0.043356, -0.135441, -0.088818, -0.093064, -0.089823, -0.134655, -0.129518, -0.066144, -0.200721, 0.256157, -0.17032, 0.330795, -0.336458, 0.074853, -0.218195, 0.073071, -0.323603, -0.270794, -0.266872, 0.110032, 0.119122, 0.107312, 0.109977, 0.109049, 0.10882, 0.110034, 0.119763, 0.116867, 0.138734, 0.140718, 0.129793, 0.134687, 0.016675, 0.052836, 0.084514, 0.097018, 0.109967, 0.056385, 0.08547, 0.141744, 0.148537, 0.156343, 0.14824, 0.146779, 0.144229]"
CN1CC(C(C)(C)C)C2=C1C(Br)N=C2,"[-0.231755, -0.062227, -0.056676, -0.045014, 0.237304, -0.381595, -0.385457, -0.384512, -0.134266, 0.093758, 0.141846, -0.157289, -0.467536, 0.113323, 0.113031, 0.092233, 0.112089, 0.077163, 0.075731, 0.064462, 0.105247, 0.105699, 0.110711, 0.105505, 0.103656, 0.109614, 0.101713, 0.100894, 0.1133, 0.122919, 0.106127]"
Cc1cc2oc(Br)c(CC(=O)N(C)C)c2cc1Cl,"[-0.369974, 0.110493, -0.241223, 0.213503, -0.194146, 0.156139, -0.042281, -0.036854, -0.257889, 0.50309, -0.55106, -0.102453, -0.226173, -0.220145, -0.02739, -0.18514, 0.076808, -0.130972, 0.120433, 0.127043, 0.120313, 0.144545, 0.128335, 0.122093, 0.10222, 0.097353, 0.117804, 0.116075, 0.101778, 0.0984, 0.129275]"
CCCCN1C(=O)C2(CCCCC2)NC1c1sc(C)nc1C,"[-0.323463, -0.067563, -0.161856, -0.007755, -0.229399, 0.447831, -0.51162, 0.160961, -0.185229, -0.114839, -0.124052, -0.118491, -0.182334, -0.491598, 0.245817, -0.151829, -0.010043, 0.260933, -0.393049, -0.434379, 0.229849, -0.387332, 0.094407, 0.099165, 0.100524, 0.064671, 0.06228, 0.064653, 0.081915, 0.069477, 0.076352, 0.083779, 0.082702, 0.066376, 0.068409, 0.060848, 0.067513, 0.068302, 0.061898, 0.082672, 0.074557, 0.269595, 0.047164, 0.138874, 0.137974, 0.142171, 0.12761, 0.13324, 0.122316]"
Cc1ccc(C(C(C)N)n2ncc3ccccc23)s1,"[-0.361517, 0.103245, -0.204062, -0.161938, -0.034909, 0.026275, 0.220366, -0.384918, -0.705919, 0.072139, -0.295893, -0.061501, -0.025932, -0.118055, -0.13108, -0.084643, -0.175112, 0.099502, 0.003453, 0.125306, 0.124179, 0.132817, 0.127031, 0.127428, 0.0928, 0.022735, 0.108399, 0.116617, 0.118223, 0.291058, 0.282541, 0.126164, 0.113267, 0.102387, 0.102327, 0.107221]"
COc1cccc(NC(=O)Nc2noc3c2COc2ccccc2-3)c1,"[-0.128196, -0.218891, 0.281561, -0.275974, -0.041537, -0.247171, 0.28052, -0.458525, 0.694526, -0.529196, -0.463969, 0.312382, -0.310379, -0.057992, 0.175703, -0.205131, 0.096976, -0.236618, 0.252497, -0.230527, -0.064589, -0.136222, -0.093915, -0.100745, -0.344665, 0.095435, 0.107482, 0.09612, 0.118343, 0.105985, 0.130714, 0.313415, 0.323146, 0.072069, 0.075749, 0.135575, 0.108387, 0.108549, 0.117796, 0.141312]"
CC(C)N1CCCC2(CCN(Cc3cc(=O)n4ncnc4[nH]3)C2)C1=O,"[-0.396329, 0.218396, -0.394539, -0.191764, -0.01186, -0.149476, -0.181286, 0.032621, -0.188771, -0.025531, -0.174651, -0.117293, 0.301111, -0.432526, 0.531045, -0.560817, -0.029986, -0.351023, 0.186322, -0.530371, 0.442498, -0.326534, -0.080124, 0.460796, -0.617203, 0.121697, 0.110204, 0.114419, 0.056677, 0.110343, 0.114966, 0.121446, 0.076342, 0.066245, 0.093666, 0.082047, 0.085867, 0.085727, 0.092068, 0.088531, 0.083536, 0.062886, 0.117733, 0.102372, 0.175827, 0.133506, 0.328103, 0.071983, 0.091102]"
Cc1nc2ncnn2c(Nc2ccc(F)cc2)c1Cl,"[-0.405446, 0.318724, -0.469011, 0.435293, -0.500572, 0.190731, -0.343761, 0.001692, 0.302245, -0.371391, 0.189889, -0.140626, -0.211452, 0.303929, -0.160816, -0.217067, -0.137318, -0.14172, -0.053937, 0.134178, 0.13444, 0.14308, 0.124003, 0.318713, 0.133979, 0.143405, 0.148022, 0.130797]"
CCCN[C@H]1C[C@@H]2CC[C@H](C1)N2c1cnccc1C,"[-0.326955, -0.091352, 0.01537, -0.470462, 0.177078, -0.240439, 0.125214, -0.178237, -0.17735, 0.122338, -0.246249, -0.231063, 0.085771, -0.015187, -0.347976, 0.058342, -0.207896, 0.11359, -0.367237, 0.096085, 0.097982, 0.099624, 0.0684, 0.067204, 0.061757, 0.033132, 0.234611, 0.016129, 0.087037, 0.087039, 0.048602, 0.08056, 0.083119, 0.084439, 0.081895, 0.055834, 0.083851, 0.086194, 0.091081, 0.077435, 0.116652, 0.119356, 0.123154, 0.121528]"
CNC(=O)C1CN(C(=O)c2nccc3ccccc23)CC12CCCC2,"[-0.17139, -0.384204, 0.547249, -0.588419, -0.167489, -0.033897, -0.150663, 0.441339, -0.541231, 0.108627, -0.345714, 0.07443, -0.190115, 0.099474, -0.145478, -0.077182, -0.087608, -0.114582, -0.000386, -0.077591, 0.133734, -0.186461, -0.111501, -0.117292, -0.187958, 0.115922, 0.09382, 0.087237, 0.306358, 0.090977, 0.081555, 0.093447, 0.0899, 0.126377, 0.115549, 0.110445, 0.110208, 0.114301, 0.071818, 0.079642, 0.075467, 0.082037, 0.065124, 0.065941, 0.060739, 0.068604, 0.084119, 0.084721]"
COC(=O)C1C(=O)OC(C)(C)C1C(C)C(=O)c1ccc(C)cc1C,"[-0.127601, -0.249218, 0.614838, -0.520665, -0.292782, 0.618738, -0.533465, -0.308538, 0.369862, -0.418987, -0.431743, -0.087492, -0.058968, -0.354309, 0.433251, -0.434565, -0.102337, -0.108194, -0.172377, 0.172262, -0.373862, -0.222867, 0.151805, -0.3857, 0.105772, 0.11073, 0.114087, 0.134551, 0.118441, 0.127629, 0.133287, 0.12786, 0.12377, 0.134064, 0.08775, 0.095475, 0.119496, 0.116105, 0.110748, 0.10773, 0.111896, 0.119948, 0.119936, 0.117927, 0.11503, 0.125704, 0.120762, 0.124215]"
c1ccc(C(CCn2cnnc2)c2ccco2)cc1,"[-0.113063, -0.089738, -0.146025, 0.084183, -0.070518, -0.182095, -0.034972, 0.006855, 0.059296, -0.280766, -0.280788, 0.056322, 0.193668, -0.25759, -0.197562, 0.007804, -0.173645, -0.159982, -0.088601, 0.105342, 0.105051, 0.105826, 0.091989, 0.092703, 0.087476, 0.10064, 0.089148, 0.13205, 0.133334, 0.149074, 0.141843, 0.118036, 0.110306, 0.104401]"
c1csc(CNCC2Cn3nncc3CO2)n1,"[0.033464, -0.225443, 0.037535, 0.165452, -0.051371, -0.394002, -0.051302, 0.154534, -0.123597, 0.118284, -0.172909, -0.236791, -0.137537, 0.059376, 0.019437, -0.298254, -0.360299, 0.116206, 0.163931, 0.091115, 0.100471, 0.252437, 0.060627, 0.093241, 0.045006, 0.105795, 0.108778, 0.145659, 0.076016, 0.10414]"
O(C1=CC(c2[nH]ccc2)=N/C1=C\NC1Cc2c(cccc2)C1)C,"[-0.198147, 0.205978, -0.425765, 0.196231, 0.101694, -0.252071, -0.039396, -0.216545, -0.220946, -0.483997, -0.022771, 0.056548, -0.285277, 0.176401, -0.228147, 0.060453, 0.061558, -0.156352, -0.110064, -0.110991, -0.154746, -0.227795, -0.119425, 0.13398, 0.306058, 0.109563, 0.126064, 0.129382, 0.11, 0.291702, 0.062296, 0.103926, 0.099558, 0.111005, 0.100934, 0.102935, 0.108507, 0.103074, 0.097935, 0.095175, 0.106305, 0.095172]"
Clc1ccc(CCCC2(C(=O)OCC)OC2)cc1,"[-0.150806, 0.146791, -0.158034, -0.137865, 0.102554, -0.170149, -0.111137, -0.198261, 0.122542, 0.54006, -0.523564, -0.270495, 0.125736, -0.366625, -0.273508, -0.092935, -0.135257, -0.160113, 0.124195, 0.114404, 0.085995, 0.084928, 0.075846, 0.070433, 0.101171, 0.095398, 0.068349, 0.065101, 0.11579, 0.116762, 0.118247, 0.116044, 0.115556, 0.117192, 0.125659]"
CCCCCCOc1nsnc1C1=CC(C)CN(C)C1,"[-0.32998, -0.074357, -0.123617, -0.128472, -0.156548, 0.069503, -0.210994, 0.350129, -0.485015, 0.277554, -0.376842, 0.122521, 0.009064, -0.137769, 0.062745, -0.360046, -0.061996, -0.174887, -0.231148, -0.054187, 0.097486, 0.095588, 0.097047, 0.059784, 0.061469, 0.066879, 0.064274, 0.06691, 0.064269, 0.080397, 0.080632, 0.069505, 0.073684, 0.106015, 0.064274, 0.108215, 0.108576, 0.105179, 0.050226, 0.072631, 0.074721, 0.102911, 0.099785, 0.06053, 0.083353]"
COC(=O)C1CCCC1NC(=O)Nc1ccccc1N(C)C,"[-0.128276, -0.267633, 0.595886, -0.523309, -0.173052, -0.131462, -0.116369, -0.183141, 0.165924, -0.495433, 0.680718, -0.584542, -0.465064, 0.176357, -0.187123, -0.095338, -0.120262, -0.167852, 0.070752, -0.139552, -0.223716, -0.221569, 0.100471, 0.109777, 0.102444, 0.10136, 0.079058, 0.077721, 0.065286, 0.073112, 0.084218, 0.082119, 0.066895, 0.299897, 0.276292, 0.126872, 0.105335, 0.100067, 0.111064, 0.08206, 0.104172, 0.099168, 0.099225, 0.105206, 0.082237]"
CCc1ccc(S(=O)(=O)N2CCSc3c2c(C)nn3C)cc1,"[-0.317714, -0.125644, 0.137709, -0.14765, -0.064526, -0.12335, 1.10898, -0.573613, -0.542999, -0.287763, -0.003942, -0.15511, -0.073374, -0.037222, -0.019928, 0.172705, -0.378903, -0.395154, 0.186032, -0.240487, -0.070675, -0.150809, 0.105398, 0.103848, 0.103444, 0.082388, 0.083447, 0.120744, 0.105225, 0.077735, 0.080848, 0.110922, 0.138629, 0.134205, 0.118601, 0.128369, 0.118213, 0.135543, 0.111812, 0.12448, 0.119584]"
CN(C)C1CCC(NC(=O)c2ccc3nnc(C(F)F)n3c2)C1,"[-0.228034, -0.177142, -0.227905, 0.128074, -0.178309, -0.182769, 0.189523, -0.432057, 0.53801, -0.572084, -0.062913, -0.078311, -0.157745, 0.262709, -0.304821, -0.230179, 0.066923, 0.396445, -0.218183, -0.214272, 0.013606, -0.011907, -0.244653, 0.099983, 0.075005, 0.099255, 0.075582, 0.09424, 0.101478, 0.021023, 0.083072, 0.081808, 0.085515, 0.083935, 0.043834, 0.306514, 0.130373, 0.157027, 0.071773, 0.131991, 0.088652, 0.094935]"
Cc1ccc(-c2n[nH]c3c(CC(=O)O)c(C)nn3c2=O)cc1C,"[-0.369298, 0.104105, -0.161096, -0.136768, 0.038759, 0.021356, -0.169686, -0.158372, 0.18275, -0.15659, -0.265769, 0.702614, -0.546748, -0.556056, 0.23629, -0.384242, -0.348756, 0.006088, 0.434168, -0.461459, -0.187181, 0.102962, -0.363876, 0.118682, 0.116555, 0.11727, 0.107457, 0.105045, 0.296038, 0.135983, 0.133884, 0.42854, 0.142406, 0.134791, 0.135742, 0.113029, 0.114079, 0.120662, 0.116643]"
CC(C)(C)OC(=O)n1c(Br)ccc1C#N,"[-0.423852, 0.455198, -0.439886, -0.436167, -0.332899, 0.703636, -0.50464, -0.17027, 0.159359, -0.045833, -0.21557, -0.142056, 0.094472, 0.250222, -0.431675, 0.124216, 0.125203, 0.127826, 0.131574, 0.133834, 0.130394, 0.133605, 0.128889, 0.129964, 0.158672, 0.155785]"
CC(C)(NC(N)=O)c1cccc(C(C)(C)NC(N)=O)c1,"[-0.416119, 0.343723, -0.419511, -0.521635, 0.749133, -0.765385, -0.630198, 0.025068, -0.143407, -0.089565, -0.143354, 0.030027, 0.340858, -0.415142, -0.411251, -0.519211, 0.748323, -0.766813, -0.628531, -0.180581, 0.116428, 0.114984, 0.127784, 0.117262, 0.117713, 0.129779, 0.293905, 0.347066, 0.332119, 0.109281, 0.10534, 0.108835, 0.112876, 0.118501, 0.128412, 0.127971, 0.11621, 0.117155, 0.292536, 0.342888, 0.337732, 0.098792]"
NCC1(c2ccc3c(c2)OCCO3)OCCCO1,"[-0.672519, -0.049635, 0.375975, -0.036069, -0.133945, -0.19521, 0.138956, 0.138065, -0.218937, -0.242951, 0.015909, 0.01876, -0.244631, -0.349607, 0.085673, -0.216724, 0.084747, -0.343419, 0.287026, 0.281056, 0.080279, 0.081729, 0.105943, 0.130235, 0.134617, 0.094296, 0.074642, 0.090599, 0.075427, 0.068709, 0.044531, 0.101019, 0.086276, 0.065054, 0.044125]"
CSc1sc(C(=O)O)c(Cl)c1S(=O)(=O)C(C)C,"[-0.378104, 0.097426, -0.010821, 0.168858, -0.249481, 0.674143, -0.504172, -0.532801, 0.121848, -0.027556, -0.23363, 1.060939, -0.575045, -0.576003, -0.029087, -0.358454, -0.355699, 0.144185, 0.170935, 0.144785, 0.412494, 0.117442, 0.117139, 0.13024, 0.111655, 0.132878, 0.113463, 0.112424]"
CCC(CC)(C(=O)O)C1CCCN(C(=O)OC(C)(C)C)C1,"[-0.333695, -0.108452, -0.029177, -0.119443, -0.327795, 0.646692, -0.544535, -0.552666, -0.026491, -0.16884, -0.137814, -0.016071, -0.244736, 0.669046, -0.590948, -0.362853, 0.455802, -0.44101, -0.437239, -0.42385, -0.040036, 0.099984, 0.099902, 0.108112, 0.081293, 0.07579, 0.075979, 0.079132, 0.106365, 0.106505, 0.099608, 0.423482, 0.064284, 0.078588, 0.080389, 0.078964, 0.0843, 0.081954, 0.061972, 0.127292, 0.125776, 0.122679, 0.125977, 0.122891, 0.119926, 0.121006, 0.120013, 0.120091, 0.075879, 0.065981]"
Nc1nc(NCCO)c(N)c(SCc2ccccc2)n1,"[-0.684513, 0.609291, -0.588828, 0.361186, -0.361379, -0.014786, 0.092604, -0.554924, -0.016407, -0.643774, 0.164297, -0.113082, -0.170701, 0.107789, -0.149424, -0.091386, -0.10745, -0.093372, -0.147646, -0.532286, 0.340949, 0.342313, 0.273539, 0.059207, 0.073605, 0.04802, 0.075753, 0.378135, 0.292475, 0.294371, 0.111853, 0.109998, 0.111387, 0.103428, 0.103692, 0.104416, 0.111653]"
s1c2c([n+](CC(=O)c3ccc(C)cc3)c1)cccc2,"[0.219042, -0.028926, 0.125991, 0.066373, -0.16258, 0.433287, -0.435766, -0.074053, -0.063659, -0.154357, 0.203588, -0.386803, -0.154182, -0.092183, 0.011257, -0.15456, -0.054847, -0.064405, -0.096653, 0.148706, 0.131397, 0.114689, 0.124921, 0.127842, 0.130892, 0.135015, 0.120797, 0.112146, 0.188744, 0.136724, 0.128325, 0.125358, 0.137882]"
[O-][N+](=O)c1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1,"[-0.37697, 0.60053, -0.406171, -0.068508, 0.341881, -0.457877, -0.360047, 0.302674, -0.180828, 0.276575, 0.001211, -0.11274, -0.093126, -0.084661, -0.091756, -0.113282, -0.370064, 0.457215, -0.502244, -0.156727, -0.062423, 0.422242, 0.17117, 0.111901, 0.112321, 0.109755, 0.111742, 0.114734, 0.165692, 0.13778]"
s1c(NC(=O)C2=C(O)c3c(cccc3)SC2)ncc1C,"[-0.000879, 0.318268, -0.394959, 0.530834, -0.525684, -0.261646, 0.318004, -0.457138, -0.042317, 0.047302, -0.142499, -0.064983, -0.113331, -0.089475, -0.086775, -0.134819, -0.431794, -0.04835, 0.039703, -0.351496, 0.322123, 0.388812, 0.118629, 0.108473, 0.110445, 0.117338, 0.122752, 0.104125, 0.120355, 0.132101, 0.123039, 0.123842]"
Cc1ccc(CN2CCC3(CC2)CC3CNC(=O)N(C)C)o1,"[-0.40704, 0.276186, -0.293467, -0.246798, 0.20021, -0.103988, -0.219659, -0.016105, -0.197407, 0.137422, -0.19413, -0.028444, -0.319224, -0.093054, 0.03669, -0.460292, 0.602815, -0.577161, -0.181547, -0.216568, -0.21425, -0.208361, 0.127935, 0.127163, 0.138771, 0.143469, 0.142308, 0.078367, 0.076235, 0.04514, 0.066744, 0.086522, 0.073006, 0.077099, 0.071278, 0.064098, 0.061155, 0.116612, 0.11022, 0.080006, 0.06806, 0.066432, 0.293481, 0.118068, 0.091842, 0.098171, 0.099664, 0.111338, 0.090987]"
COc1ccccc1S(=O)(=O)Nc1cnn(C)c1C(=O)O,"[-0.123814, -0.189366, 0.27888, -0.231863, -0.035732, -0.134978, -0.055671, -0.236811, 1.193497, -0.567944, -0.540665, -0.5139, 0.19321, -0.125037, -0.280745, 0.216375, -0.252413, -0.192941, 0.632578, -0.563595, -0.539904, 0.103202, 0.101446, 0.109663, 0.127176, 0.114506, 0.11669, 0.123791, 0.330556, 0.138827, 0.123155, 0.1227, 0.132657, 0.42647]"
O=S(=O)(Nc1cccc(O)c1F)c1cccc(F)c1,"[-0.573142, 1.166633, -0.552065, -0.533479, 0.16184, -0.226604, -0.066924, -0.26652, 0.229964, -0.478208, 0.074018, -0.110248, -0.078006, -0.09849, -0.051294, -0.199662, 0.31045, -0.157781, -0.215077, 0.337898, 0.126344, 0.112773, 0.131191, 0.404725, 0.128378, 0.123716, 0.147448, 0.152124]"
COc1cccc(C)c1C(=O)N1CCN(CCO)CC(O)C1,"[-0.129448, -0.198773, 0.241122, -0.253585, -0.058675, -0.201262, 0.16569, -0.372471, -0.211697, 0.495193, -0.564787, -0.154085, -0.050182, -0.057919, -0.203076, -0.083895, 0.108451, -0.568378, -0.106977, 0.214512, -0.568389, -0.081401, 0.110713, 0.095899, 0.099035, 0.120951, 0.103449, 0.107918, 0.107454, 0.129217, 0.121135, 0.089029, 0.078652, 0.079754, 0.052673, 0.072984, 0.058058, 0.039281, 0.061967, 0.378635, 0.069292, 0.084275, 0.024476, 0.376141, 0.101805, 0.077239]"
NCC1(COc2ccc(C(F)(F)F)cc2)CC(O)C(O)C1,"[-0.685003, 0.010265, 0.098173, -0.002875, -0.233355, 0.281495, -0.21118, -0.058968, -0.177112, 0.767834, -0.261916, -0.263928, -0.25187, -0.051118, -0.228007, -0.246743, 0.200437, -0.566937, 0.192125, -0.574458, -0.260012, 0.268068, 0.275924, 0.052734, 0.065777, 0.075898, 0.074002, 0.136962, 0.120187, 0.122019, 0.126843, 0.093442, 0.109684, 0.030823, 0.382642, 0.051178, 0.348695, 0.100081, 0.088193]"
Brc1cccc(C2N=CC3=C2NCC3)c1,"[-0.144821, 0.120973, -0.151097, -0.067685, -0.15557, 0.100429, 0.052366, -0.455161, 0.080649, -0.12075, 0.156273, -0.373269, 0.03604, -0.150852, -0.18066, 0.122455, 0.107878, 0.09682, 0.105362, 0.104315, 0.295797, 0.06674, 0.061565, 0.083172, 0.083249, 0.125782]"
CC(N)C(=O)N(C1CC1)C1CCCCC1N(C)C,"[-0.370136, 0.138475, -0.718574, 0.461795, -0.587707, -0.226301, 0.096416, -0.252855, -0.252122, 0.076494, -0.168363, -0.125697, -0.120966, -0.177066, 0.073174, -0.138246, -0.228061, -0.23298, 0.115418, 0.113934, 0.115272, 0.06241, 0.289741, 0.286546, 0.062344, 0.124264, 0.123066, 0.125359, 0.119796, 0.058242, 0.074584, 0.077171, 0.066166, 0.066119, 0.070742, 0.067367, 0.079126, 0.07823, 0.039468, 0.076288, 0.10088, 0.094323, 0.096153, 0.096501, 0.073209]"
O=c1cnn(-c2ccccc2)c(O)c1Sc1ccccc1,"[-0.523521, 0.390942, -0.04783, -0.193891, 0.034868, 0.143083, -0.157854, -0.082061, -0.098455, -0.082848, -0.148931, 0.379086, -0.444701, -0.272702, -0.079481, 0.0672, -0.143043, -0.086877, -0.098637, -0.088022, -0.122384, 0.1264, 0.125155, 0.112756, 0.108869, 0.110556, 0.125803, 0.392066, 0.110095, 0.107826, 0.105547, 0.110926, 0.120061]"
N#Cc1nncn1-c1ncnc2scc(-c3ccccc3)c12,"[-0.358226, 0.239351, 0.210165, -0.230352, -0.224629, 0.132062, -0.101916, 0.334063, -0.403642, 0.278633, -0.369988, 0.193218, 0.098332, -0.188547, 0.039571, 0.053008, -0.145681, -0.085069, -0.088905, -0.074553, -0.140175, -0.129545, 0.141963, 0.098655, 0.170298, 0.111587, 0.107053, 0.109582, 0.108954, 0.114735]"
Cc1nc2scc(-c3ccncc3)n2c1CC#N,"[-0.379453, 0.195404, -0.47995, 0.214684, 0.082979, -0.278032, 0.136286, 0.086329, -0.16692, 0.107959, -0.337242, 0.097735, -0.18316, -0.076607, 0.006048, -0.190085, 0.328875, -0.467165, 0.126608, 0.122649, 0.139678, 0.180126, 0.13043, 0.093857, 0.091756, 0.131457, 0.154994, 0.13076]"
CC(=O)Nc1sc2c(c1-c1cc3ccccc3o1)CCNC2,"[-0.482182, 0.644409, -0.590811, -0.444867, 0.109545, -0.012135, -0.035804, 0.029045, -0.115803, 0.222519, -0.295568, 0.015463, -0.127209, -0.12776, -0.093395, -0.206321, 0.199826, -0.185413, -0.176285, 0.01595, -0.426068, 0.003494, 0.154575, 0.157638, 0.142314, 0.331279, 0.153686, 0.116035, 0.106141, 0.106596, 0.137162, 0.094383, 0.090033, 0.069105, 0.036853, 0.248645, 0.08076, 0.054167]"
CCC(C)NC(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2,"[-0.321294, -0.13746, 0.217296, -0.390376, -0.439877, 0.537333, -0.557919, -0.108183, -0.164267, 0.080305, -0.085404, 0.08057, 0.081357, -0.129222, -0.058377, -0.090695, -0.071116, -0.137298, 1.101776, -0.603445, -0.589741, -0.321949, 0.102667, 0.103376, 0.096877, 0.072293, 0.078218, 0.060778, 0.115051, 0.112059, 0.120399, 0.290424, 0.148696, 0.115143, 0.111783, 0.118406, 0.127822, 0.174308, 0.159686]"
O=C1OCC2(C)C(O)(C)C(=O)CC3(C2(O)C(O)CC3C)C1,"[-0.556454, 0.63747, -0.316198, 0.037925, -0.004357, -0.381836, 0.233788, -0.545033, -0.432602, 0.407624, -0.445899, -0.29971, 0.07917, 0.15629, -0.51181, 0.181698, -0.55494, -0.238695, 0.03739, -0.362436, -0.333764, 0.091103, 0.068924, 0.115461, 0.122866, 0.12887, 0.399691, 0.128039, 0.132425, 0.133358, 0.119058, 0.128614, 0.378279, 0.049032, 0.369025, 0.091087, 0.101076, 0.066624, 0.109045, 0.115887, 0.106018, 0.130762, 0.127137]"
Cc1c(C)n(C(C)C2CCCO2)c2ncnc(N)c12,"[-0.337324, -0.010604, 0.121348, -0.377037, -0.122814, 0.107385, -0.381751, 0.161489, -0.192973, -0.156166, 0.073776, -0.32928, 0.28753, -0.489574, 0.264156, -0.538221, 0.468714, -0.6477, -0.258149, 0.111528, 0.115178, 0.110719, 0.132869, 0.121454, 0.121793, 0.073618, 0.125025, 0.109713, 0.121425, 0.046691, 0.08276, 0.086008, 0.083462, 0.075616, 0.058705, 0.042404, 0.068951, 0.342334, 0.326942]"
CCS(=O)(=O)c1ccccc1C(=O)Nc1nccn2ccnc12,"[-0.296698, -0.259189, 1.085063, -0.578144, -0.591702, -0.112759, -0.079302, -0.082378, -0.065295, -0.109847, -0.043422, 0.536138, -0.472056, -0.429671, 0.321128, -0.353995, 0.01642, -0.094659, 0.093026, -0.146914, 0.009414, -0.42371, 0.139808, 0.118468, 0.115477, 0.126579, 0.129518, 0.133624, 0.127507, 0.1197, 0.113443, 0.125775, 0.310927, 0.109546, 0.137375, 0.146476, 0.124329]"
O=C1NC(OC)(CO)C(=O)N/C1=C\c1c2c([nH]c1)cccc2,"[-0.548829, 0.524681, -0.492078, 0.256218, -0.287188, -0.123253, 0.017448, -0.530936, 0.480971, -0.514845, -0.358386, 0.062276, -0.15751, -0.031036, -0.035038, 0.166884, -0.286646, -0.049111, -0.196907, -0.09816, -0.1305, -0.121388, 0.320519, 0.092868, 0.108907, 0.084458, 0.073585, 0.088635, 0.365241, 0.309, 0.128673, 0.320396, 0.125315, 0.120865, 0.101717, 0.10452, 0.108634]"
Cc1c(C(=O)NC(C)C)oc2ccc3c(c12)C(O)CC(C)(C)O3,"[-0.352329, 0.077834, 0.008969, 0.496203, -0.587042, -0.4372, 0.247414, -0.390749, -0.39317, -0.172622, 0.182941, -0.174936, -0.191436, 0.212654, -0.105892, -0.075154, 0.245225, -0.54889, -0.309916, 0.392923, -0.421004, -0.428424, -0.290989, 0.114206, 0.125501, 0.121817, 0.306585, 0.046581, 0.111654, 0.118401, 0.112147, 0.110277, 0.111086, 0.108838, 0.135616, 0.131896, 0.028501, 0.379679, 0.107424, 0.106762, 0.12306, 0.122966, 0.121434, 0.126035, 0.118318, 0.126805]"
CCOc1ccc(C(=N)N2CCN(C)CC2)c2ccccc12,"[-0.361672, 0.113445, -0.231639, 0.218247, -0.260226, -0.088801, -0.087556, 0.391783, -0.738654, -0.164633, -0.039575, -0.058001, -0.176895, -0.229487, -0.053374, -0.057065, 0.05622, -0.136784, -0.094715, -0.100935, -0.123064, -0.034206, 0.115906, 0.113305, 0.116944, 0.05979, 0.061516, 0.12107, 0.10588, 0.30027, 0.07848, 0.062916, 0.081937, 0.06114, 0.09835, 0.095795, 0.074191, 0.057379, 0.070923, 0.081714, 0.07382, 0.106832, 0.106311, 0.105804, 0.107316]"
COC(=O)C1(N)CCOc2c(C)cc(Cl)cc21,"[-0.127949, -0.225954, 0.545547, -0.517679, 0.1665, -0.709628, -0.258856, 0.072494, -0.237286, 0.152135, 0.078107, -0.355597, -0.220391, 0.134474, -0.154311, -0.181171, -0.067945, 0.10832, 0.113907, 0.104091, 0.302613, 0.307148, 0.107313, 0.111151, 0.081008, 0.062042, 0.120907, 0.117209, 0.119615, 0.129639, 0.122546]"
O=C1N(c2ccccc2)C(=O)CC(=O)N1c1ccccc1,"[-0.505332, 0.612394, -0.28206, 0.184761, -0.159716, -0.090661, -0.096638, -0.088139, -0.160988, 0.580829, -0.50223, -0.419278, 0.578838, -0.500906, -0.282072, 0.185205, -0.16292, -0.082274, -0.100201, -0.088613, -0.158249, 0.129511, 0.110953, 0.106545, 0.109877, 0.130313, 0.187852, 0.179868, 0.130281, 0.107165, 0.107437, 0.109187, 0.129259]"
NC(=O)C1c2ccccc2C(=O)N1c1ccccc1,"[-0.690671, 0.589019, -0.559114, -0.049381, 0.050807, -0.138116, -0.069405, -0.098324, -0.080454, -0.080185, 0.481111, -0.516574, -0.203642, 0.204816, -0.197191, -0.083128, -0.120204, -0.076765, -0.177173, 0.348217, 0.356785, 0.097914, 0.115429, 0.107143, 0.11193, 0.120117, 0.11102, 0.105036, 0.102973, 0.107182, 0.130824]"
n1c2c(n3c1CNNC3c1ccccc1)cccc2,"[-0.510768, 0.151577, 0.094895, -0.152298, 0.323454, -0.088386, -0.312237, -0.356571, 0.202192, 0.022849, -0.118782, -0.087152, -0.095309, -0.091402, -0.135206, -0.177268, -0.108611, -0.121817, -0.162986, 0.112194, 0.090006, 0.25558, 0.261838, 0.040761, 0.104635, 0.107149, 0.105388, 0.105348, 0.107177, 0.107512, 0.103769, 0.102562, 0.119905]"
Clc1c(F)c(C#N)c(F)c2c(N)nc(N)nc12,"[-0.063641, -0.076257, 0.258746, -0.108843, -0.210834, 0.30562, -0.431756, 0.309405, -0.116856, -0.271047, 0.514208, -0.625813, -0.586257, 0.626313, -0.651619, -0.5434, 0.268152, 0.342758, 0.351627, 0.355232, 0.354262]"
Cc1nn(-c2ccccn2)c(C)c1N1CCN(Cc2ccco2)CC1,"[-0.3752, 0.186895, -0.376138, 0.044088, 0.313852, -0.213648, -0.021671, -0.179385, 0.100095, -0.366455, 0.141863, -0.37605, -0.070125, -0.179466, -0.048209, -0.05875, -0.209592, -0.109095, 0.210028, -0.249184, -0.20471, 0.011434, -0.174573, -0.043046, -0.040796, 0.124176, 0.127108, 0.132849, 0.124734, 0.113352, 0.117986, 0.084471, 0.125391, 0.120907, 0.125363, 0.078342, 0.056325, 0.053235, 0.084189, 0.088828, 0.07545, 0.147622, 0.140274, 0.112807, 0.060903, 0.062054, 0.077258, 0.054218]"
O=C(OC)NC(=O)CC1c2c(cccc2)C(=O)N(CC)C1=O,"[-0.54822, 0.745669, -0.292477, -0.122585, -0.534822, 0.614827, -0.496322, -0.288083, -0.119502, 0.060959, -0.114834, -0.07337, -0.099155, -0.052306, -0.139802, 0.493751, -0.49799, -0.241981, 0.043226, -0.353486, 0.513818, -0.501257, 0.10312, 0.113829, 0.105793, 0.321966, 0.122715, 0.140445, 0.119298, 0.117495, 0.114302, 0.113446, 0.120462, 0.082573, 0.082487, 0.120239, 0.112598, 0.113173]"
CCc1cc(C)c(C(=O)N2CC(CO)OCC2C)o1,"[-0.314055, -0.152338, 0.252157, -0.344477, 0.117777, -0.354566, -0.021812, 0.440566, -0.546324, -0.191734, -0.097066, 0.13072, 0.045674, -0.541666, -0.310105, 0.012243, 0.128425, -0.394465, -0.174162, 0.107508, 0.103717, 0.105672, 0.102057, 0.097996, 0.159116, 0.122274, 0.125543, 0.12068, 0.103094, 0.080922, 0.050982, 0.072674, 0.052043, 0.381393, 0.050917, 0.083814, 0.055394, 0.114652, 0.113855, 0.110905]"
O=C(O)C(CO)Nc1ncc(Br)c2cccc(F)c12,"[-0.541186, 0.648047, -0.534765, -0.01863, 0.087933, -0.544796, -0.410878, 0.387038, -0.396566, 0.05003, -0.025677, -0.115905, 0.09112, -0.163094, -0.027666, -0.24134, 0.288391, -0.14147, -0.171786, 0.426091, 0.105846, 0.06248, 0.07291, 0.344444, 0.297265, 0.105318, 0.10624, 0.115307, 0.145298]"
Clc1[n+]([O-])nn(Cc2ccccc2)c1C(=S)Nc1ccccc1,"[-0.009805, -0.004319, 0.390533, -0.486524, -0.268445, 0.136655, -0.077078, 0.068131, -0.140594, -0.086115, -0.099177, -0.086039, -0.144124, -0.023083, 0.253924, -0.354954, -0.323311, 0.21025, -0.177505, -0.078014, -0.100788, -0.0794, -0.166726, 0.123758, 0.106487, 0.108667, 0.107472, 0.105044, 0.104739, 0.106069, 0.308313, 0.122247, 0.110052, 0.109191, 0.111565, 0.122901]"
NC(=O)C1(NC2CCCCC2)CCc2ccccc2C1,"[-0.702251, 0.572712, -0.553809, 0.150699, -0.504376, 0.180498, -0.186796, -0.118743, -0.118794, -0.115853, -0.196077, -0.187693, -0.167681, 0.068564, -0.157478, -0.108368, -0.117767, -0.154787, 0.057441, -0.220827, 0.32399, 0.346455, 0.24893, 0.041741, 0.073535, 0.068636, 0.065705, 0.067481, 0.062513, 0.062867, 0.060577, 0.064529, 0.08007, 0.07471, 0.083632, 0.085906, 0.092343, 0.080834, 0.105547, 0.101295, 0.101844, 0.106441, 0.08844, 0.093364]"
CC(C)N(Cc1ccccc1)C(=O)c1cn(C)n2cccc2c1=O,"[-0.39908, 0.221329, -0.385089, -0.196455, -0.05565, 0.085257, -0.152334, -0.096356, -0.112751, -0.099321, -0.144898, 0.499708, -0.564125, -0.227759, 0.006586, 0.032381, -0.264812, 0.112177, -0.114215, -0.181974, -0.194603, -0.035819, 0.373824, -0.472922, 0.119692, 0.121786, 0.109506, 0.046026, 0.108167, 0.118351, 0.110531, 0.098739, 0.084308, 0.103554, 0.100729, 0.101611, 0.102743, 0.112119, 0.127724, 0.125215, 0.125407, 0.138809, 0.131981, 0.13963, 0.140275]"
O=C(OCOC(=O)C)C1C(C)(C)N(OC(=O)C)C(C)(C)C1,"[-0.516664, 0.629853, -0.321908, 0.248112, -0.331225, 0.696243, -0.532145, -0.504813, -0.185019, 0.270338, -0.414049, -0.410572, -0.108638, -0.217912, 0.657038, -0.528678, -0.500956, 0.283916, -0.406981, -0.421073, -0.222023, 0.072677, 0.080109, 0.152184, 0.163706, 0.163555, 0.123525, 0.11765, 0.117846, 0.127306, 0.117834, 0.122646, 0.111481, 0.162756, 0.151255, 0.156736, 0.126959, 0.112843, 0.113958, 0.118272, 0.114296, 0.112198, 0.093809, 0.103556]"
[O-][N+](=O)c1c2c(c(N3C(=O)[C@H]4[C@@H](C3=O)[C@@H]3C=C[C@H]4C3)cc1)cccc2,"[-0.397768, 0.587613, -0.378482, 0.008085, 0.045103, 0.009891, 0.172693, -0.262395, 0.517208, -0.483356, -0.161503, -0.159576, 0.525605, -0.487457, 0.029272, -0.145776, -0.146157, 0.022675, -0.20073, -0.150524, -0.093901, -0.112094, -0.081611, -0.074897, -0.134669, 0.11926, 0.11796, 0.083439, 0.121234, 0.119893, 0.084549, 0.10166, 0.079716, 0.144402, 0.139493, 0.095825, 0.114887, 0.114886, 0.115546]"
O1C2c3c4n(C)ccc4c(N4CCC4)cc3C1CC2,"[-0.357847, 0.167346, -0.144391, 0.0793, 0.032861, -0.22163, -0.087085, -0.263522, -0.085289, 0.15379, -0.17781, -0.022698, -0.177423, -0.021317, -0.294381, 0.015188, 0.160746, -0.192024, -0.196863, 0.066099, 0.104935, 0.122416, 0.111315, 0.118002, 0.122083, 0.067465, 0.069051, 0.092069, 0.087666, 0.076284, 0.06808, 0.113661, 0.074358, 0.08445, 0.085632, 0.085708, 0.083775]"
Cl/C([N+]([O-])=O)=C\C([N+]([O-])=O)=C1/Nc2c(ccc(C)c2)N1,"[-0.034218, 0.079322, 0.571929, -0.396025, -0.372269, -0.148202, -0.154959, 0.579921, -0.432414, -0.47398, 0.344913, -0.325113, 0.156375, 0.138217, -0.166794, -0.164878, 0.16615, -0.375989, -0.254803, -0.32413, 0.14741, 0.339378, 0.133794, 0.119419, 0.122627, 0.12307, 0.120125, 0.139648, 0.341478]"
Cc1cccc(S(=O)(=O)Nc2nncs2)c1Br,"[-0.378935, 0.135115, -0.110449, -0.082706, -0.075428, -0.157307, 1.181174, -0.539001, -0.529471, -0.52174, 0.308805, -0.317213, -0.170338, -0.04992, 0.044118, 0.049746, -0.063345, 0.127461, 0.131453, 0.127285, 0.123547, 0.122548, 0.132233, 0.357296, 0.15507]"
ClC1=C(C(C#N)C(=O)OCC)C(=O)C(C)=C(C)C1=O,"[-0.001184, 0.015658, -0.062555, -0.158442, 0.304108, -0.436131, 0.582948, -0.499107, -0.280858, 0.125876, -0.37833, 0.389208, -0.395777, 0.029892, -0.36137, 0.025668, -0.358349, 0.384311, -0.391578, 0.168596, 0.07223, 0.079941, 0.127815, 0.118821, 0.113236, 0.132244, 0.126324, 0.13294, 0.129732, 0.132779, 0.131353]"
C=CCN1CCN(S(C)(=O)=O)[C@H](C(=O)NCc2ccccc2)C1,"[-0.344798, -0.047251, -0.036726, -0.197039, -0.04572, -0.030012, -0.341886, 1.225943, -0.533825, -0.596588, -0.593225, -0.000292, 0.500911, -0.562403, -0.38887, -0.010146, 0.07841, -0.145616, -0.093602, -0.112776, -0.096742, -0.157467, -0.077228, 0.138421, 0.134566, 0.098117, 0.084311, 0.065043, 0.059898, 0.087254, 0.06636, 0.096457, 0.189745, 0.188005, 0.185247, 0.094546, 0.259456, 0.090815, 0.079498, 0.11285, 0.104697, 0.104054, 0.102494, 0.104212, 0.071265, 0.089638]"
CC(C)CC(N)C1CN(C(=O)OC(C)(C)C)CCO1,"[-0.361522, 0.128589, -0.363646, -0.23357, 0.159698, -0.72547, 0.135642, -0.088422, -0.242413, 0.668894, -0.596423, -0.348639, 0.452879, -0.423832, -0.437624, -0.436351, -0.058871, 0.044636, -0.30296, 0.105222, 0.102633, 0.100104, 0.040261, 0.103249, 0.101277, 0.100576, 0.07173, 0.079133, 0.040601, 0.278235, 0.284107, 0.039586, 0.087713, 0.068632, 0.121141, 0.122518, 0.121363, 0.124464, 0.122827, 0.130051, 0.126974, 0.12529, 0.120803, 0.078612, 0.102041, 0.074972, 0.055291]"
O=C(NCc1ncccc1)[C@]1(Cc2ccccc2)N(C(=O)C)[C@H](C)C=C1,"[-0.542549, 0.500583, -0.41526, -0.054267, 0.220795, -0.38441, 0.103536, -0.158023, -0.031252, -0.188282, 0.147004, -0.24894, 0.121549, -0.140211, -0.100924, -0.111854, -0.10045, -0.149236, -0.267022, 0.594802, -0.566905, -0.474429, 0.189621, -0.391196, -0.13023, -0.171513, 0.308454, 0.106491, 0.084318, 0.084421, 0.118844, 0.114157, 0.123819, 0.094979, 0.115319, 0.107587, 0.100985, 0.098642, 0.099664, 0.100952, 0.151219, 0.140172, 0.146743, 0.051527, 0.115667, 0.108416, 0.127293, 0.129859, 0.119535]"
COC(=O)C(C)(Cc1ccccc1OC)NC1CC1,"[-0.126901, -0.228611, 0.540998, -0.531575, 0.179418, -0.398932, -0.234456, 0.001765, -0.135834, -0.146164, -0.088664, -0.244676, 0.206909, -0.198879, -0.136178, -0.487579, 0.136987, -0.27516, -0.270982, 0.116172, 0.102818, 0.104416, 0.124274, 0.115132, 0.115315, 0.096049, 0.10078, 0.108385, 0.105447, 0.108861, 0.121164, 0.111358, 0.100649, 0.100904, 0.269845, 0.069943, 0.119143, 0.11224, 0.121575, 0.114046]"
CCCCC(=O)C1=CC[C@]23CCN(C)[C@H](Cc4ccc(O)cc42)[C@H]3C1,"[-0.327207, -0.073504, -0.107237, -0.266166, 0.46541, -0.516551, -0.051511, -0.081279, -0.177607, 0.094934, -0.19211, -0.026736, -0.216106, -0.22329, 0.112802, -0.222981, 0.031905, -0.122584, -0.275332, 0.318507, -0.530147, -0.282402, 0.023763, -0.058723, -0.173406, 0.098015, 0.098727, 0.099459, 0.066037, 0.064266, 0.073699, 0.066401, 0.093123, 0.114156, 0.104796, 0.095545, 0.099007, 0.08047, 0.081787, 0.075208, 0.045952, 0.075977, 0.098014, 0.093744, 0.02576, 0.091267, 0.089134, 0.112115, 0.133699, 0.419464, 0.127134, 0.074217, 0.085676, 0.094706]"
Cn1ncc2c1C1(CCN(Cc3ccccc3)C1)CNC2,"[-0.242717, 0.171305, -0.360653, -0.078705, -0.083365, 0.007316, 0.091341, -0.200494, -0.025749, -0.197634, -0.077813, 0.08447, -0.138005, -0.097559, -0.111856, -0.096943, -0.158814, -0.085032, -0.034915, -0.429084, 0.016532, 0.111524, 0.112777, 0.135042, 0.123652, 0.081954, 0.086908, 0.073683, 0.053212, 0.082175, 0.043983, 0.10192, 0.10327, 0.100627, 0.101668, 0.10399, 0.071057, 0.063987, 0.044079, 0.080545, 0.255984, 0.071256, 0.045078]"
COc1c2c(c(OC)c3ccccc13)[C@@H]1CC[C@H]2C1,"[-0.128614, -0.238441, 0.132795, -0.067021, -0.068318, 0.132381, -0.24031, -0.126777, -0.019684, -0.127945, -0.106145, -0.105969, -0.131665, -0.017888, 0.003059, -0.15016, -0.155593, 0.008454, -0.198263, 0.103805, 0.086729, 0.086099, 0.085858, 0.103495, 0.087235, 0.105536, 0.103564, 0.103761, 0.106457, 0.07305, 0.079362, 0.074888, 0.079345, 0.077007, 0.071338, 0.092658, 0.085916]"
CCN1CCc2nn(-c3nc4ccccc4o3)c(N)c2C1,"[-0.359452, 0.017754, -0.222598, -0.018348, -0.200314, 0.207925, -0.376326, -0.036692, 0.482273, -0.485389, 0.141633, -0.153606, -0.108493, -0.099403, -0.195897, 0.174082, -0.23886, 0.307032, -0.648274, -0.215122, -0.009602, 0.100478, 0.112235, 0.104255, 0.057686, 0.060067, 0.048816, 0.076546, 0.104426, 0.108297, 0.129317, 0.106283, 0.107722, 0.138321, 0.334872, 0.330215, 0.070151, 0.047994]"
CCOC(=O)[C@]12CC=CCN(S(C)(=O)=O)[C@H]1CCC2,"[-0.374654, 0.122227, -0.266251, 0.56307, -0.534342, -0.01785, -0.15797, -0.090612, -0.157896, 0.007336, -0.333504, 1.21443, -0.526428, -0.592337, -0.608974, 0.097465, -0.190715, -0.122995, -0.163362, 0.12086, 0.117294, 0.114798, 0.066317, 0.069423, 0.093092, 0.090465, 0.09096, 0.095384, 0.092003, 0.086322, 0.183091, 0.18213, 0.190309, 0.065916, 0.086337, 0.084583, 0.066527, 0.072487, 0.077494, 0.087568]"
Cn1nnnc1SCc1c(-c2ccccc2)nc2sccn12,"[-0.245671, 0.155283, -0.155153, -0.082403, -0.302016, 0.160645, -0.063599, -0.172409, 0.023967, 0.07735, 0.054198, -0.123403, -0.093677, -0.102771, -0.090453, -0.135159, -0.456412, 0.211528, 0.078797, -0.218379, -0.009977, -0.02767, 0.150012, 0.114768, 0.13539, 0.129784, 0.142026, 0.107441, 0.107936, 0.105113, 0.103848, 0.103559, 0.176432, 0.141073]"
c1ccc(-n2cc(NC3(c4ccccc4)CC3)cn2)cc1,"[-0.118412, -0.077893, -0.171534, 0.149813, 0.150875, -0.215734, 0.145811, -0.430978, 0.22988, 0.034085, -0.139943, -0.097465, -0.102592, -0.095637, -0.133605, -0.2856, -0.280888, -0.088992, -0.306203, -0.184582, -0.077013, 0.105298, 0.109957, 0.12193, 0.141745, 0.265411, 0.107238, 0.103921, 0.100683, 0.102646, 0.109135, 0.114604, 0.120787, 0.121571, 0.119579, 0.126101, 0.117933, 0.10807]"
O=S(=O)(CCSc1cccc(F)c1)c1ccccc1,"[-0.591031, 1.081557, -0.592452, -0.2914, -0.114825, -0.114411, 0.09873, -0.171258, -0.044291, -0.240369, 0.31611, -0.164518, -0.272904, -0.111451, -0.078033, -0.091197, -0.062242, -0.088939, -0.079819, 0.140313, 0.142532, 0.105952, 0.1134, 0.121145, 0.112803, 0.142256, 0.147306, 0.121909, 0.117587, 0.109177, 0.11689, 0.121475]"
Cc1nc(Cl)c(Cl)n1CCOc1ccccc1,"[-0.418016, 0.355945, -0.483964, 0.125974, -0.081216, 0.035909, -0.05195, -0.078397, -0.054188, 0.034753, -0.24585, 0.265881, -0.247765, -0.062561, -0.146952, -0.070244, -0.224455, 0.138151, 0.157395, 0.136583, 0.101423, 0.105937, 0.06951, 0.072909, 0.121488, 0.103027, 0.104289, 0.10519, 0.131194]"
CCOC(=O)c1nc(C(N)=O)oc1C(F)(F)F,"[-0.364339, 0.120315, -0.258701, 0.567794, -0.517603, 0.022639, -0.334679, 0.270196, 0.544786, -0.674539, -0.529383, -0.139472, 0.003866, 0.75192, -0.23025, -0.231816, -0.235201, 0.119226, 0.11763, 0.119844, 0.074703, 0.071815, 0.357164, 0.374086]"
[P@]1(=O)(OC)O[C@H](COCc2ccccc2)[C@H](O)[C@H](O)C1,"[1.252364, -0.725294, -0.394104, -0.081064, -0.440024, 0.163961, -0.003171, -0.259563, 0.027478, 0.078883, -0.149773, -0.086615, -0.097888, -0.089156, -0.126435, 0.118164, -0.515485, 0.217503, -0.549383, -0.505835, 0.085424, 0.094272, 0.101475, 0.063377, 0.069956, 0.053357, 0.053497, 0.052048, 0.094982, 0.091798, 0.091466, 0.09277, 0.098072, 0.051691, 0.369923, 0.042507, 0.367443, 0.141805, 0.149576]"
CS(=O)c1nncn1-c1nc2cc(C(F)(F)F)ccc2s1,"[-0.457078, 0.619407, -0.576423, 0.113654, -0.260313, -0.226516, 0.1192, -0.047845, 0.261205, -0.40236, 0.196076, -0.137999, -0.129204, 0.763035, -0.253517, -0.248674, -0.257876, -0.087985, -0.104115, -0.026645, 0.075605, 0.169883, 0.177084, 0.177722, 0.152468, 0.139426, 0.123314, 0.128471]"
CSc1nc(N)c(S(=O)(=O)c2ccc(C)cc2)s1,"[-0.359923, 0.037359, 0.141433, -0.425128, 0.461705, -0.637961, -0.406133, 1.072818, -0.575167, -0.573466, -0.117634, -0.075367, -0.156083, 0.18086, -0.38317, -0.155717, -0.084792, 0.063266, 0.142804, 0.166315, 0.144117, 0.349329, 0.343763, 0.115488, 0.119627, 0.122507, 0.126678, 0.123574, 0.118798, 0.120098]"
O=C1N[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N1,"[-0.646858, 0.687973, -0.530856, 0.258769, -0.23961, 0.110234, -0.155576, -0.092418, -0.107233, -0.090597, -0.154139, -0.197654, -0.204256, 0.458585, -0.524381, 0.070372, -0.224996, 0.110907, -0.16191, -0.089847, -0.109932, -0.091001, -0.154114, -0.474028, 0.324259, 0.042101, 0.118237, 0.10543, 0.109063, 0.106076, 0.105196, 0.104586, 0.110731, 0.124157, 0.097092, 0.103758, 0.057708, 0.113011, 0.105067, 0.110412, 0.104296, 0.104208, 0.101441, 0.108877, 0.296861]"
Brc1c(C=NNC(=O)c2ccncc2)c(O)c(OC)cc1,"[-0.129877, 0.070566, -0.084351, 0.04115, -0.116024, -0.288543, 0.514156, -0.497457, 0.001009, -0.166512, 0.100513, -0.342956, 0.102595, -0.161372, 0.189391, -0.465306, 0.122653, -0.211639, -0.123927, -0.192122, -0.151636, 0.095559, 0.291837, 0.12646, 0.089212, 0.088501, 0.133276, 0.399086, 0.099835, 0.09908, 0.112035, 0.129705, 0.125101]"
O=C1NC(=O)c2c1n1c(c3[nH]c4c(cc(O)cc4)c23)ccc1,"[-0.487744, 0.529007, -0.530686, 0.570931, -0.475044, -0.127616, -0.042563, 0.089422, 0.046298, 0.135398, -0.312026, 0.148157, 0.009105, -0.291235, 0.311961, -0.511429, -0.211341, -0.17323, -0.057445, -0.247298, -0.15476, -0.101999, 0.363115, 0.325471, 0.133494, 0.403037, 0.133226, 0.126169, 0.137696, 0.135728, 0.126202]"
O=C(O)c1ccc2c(=O)c(S(=O)(=O)c3ccccc3)c(O)[nH]c2c1,"[-0.551275, 0.647829, -0.549556, -0.034004, -0.106453, -0.062422, -0.09528, 0.413536, -0.490886, -0.44926, 1.108894, -0.608181, -0.599606, -0.101252, -0.041051, -0.103507, -0.06283, -0.102593, -0.0831, 0.532012, -0.45176, -0.38917, 0.226619, -0.191626, 0.434668, 0.122748, 0.12122, 0.119835, 0.11281, 0.10376, 0.108964, 0.117758, 0.423789, 0.343757, 0.135611]"
O=C(O)Cc1ccc(Nc2nc3ccccc3nc2C(=O)O)cc1,"[-0.575539, 0.708885, -0.563579, -0.32192, 0.108477, -0.133824, -0.170794, 0.22858, -0.387103, 0.341587, -0.399799, 0.1901, -0.173438, -0.063038, -0.103261, -0.140817, 0.138589, -0.287146, -0.011588, 0.641333, -0.523521, -0.541714, -0.191628, -0.134412, 0.428936, 0.129199, 0.134756, 0.113044, 0.125522, 0.29411, 0.125231, 0.108502, 0.111634, 0.122045, 0.43994, 0.124086, 0.108567]"
O=C1c2c(cc(OC)c(OC)c2O)OC2C1(O)c1c(cccc1)OC2,"[-0.433688, 0.388771, -0.291963, 0.301216, -0.394777, 0.227972, -0.172787, -0.134091, -0.044775, -0.216302, -0.138307, 0.260569, -0.441033, -0.229355, 0.098945, 0.151668, -0.539618, -0.118427, 0.232953, -0.217443, -0.067492, -0.139795, -0.102823, -0.244581, 0.007237, 0.151107, 0.105972, 0.113283, 0.104182, 0.093508, 0.092275, 0.106565, 0.393621, 0.07636, 0.389263, 0.127497, 0.101975, 0.105217, 0.11582, 0.085892, 0.09539]"
Cc1ccc2oc(NC(CC3CCCCC3)C3=CN(C)NO3)nc2c1,"[-0.371247, 0.14771, -0.178914, -0.189564, 0.152491, -0.244518, 0.545561, -0.44425, 0.120122, -0.236768, 0.043424, -0.154694, -0.12268, -0.122537, -0.120453, -0.153454, 0.124036, -0.213987, -0.043887, -0.2521, -0.167816, -0.178725, -0.553626, 0.1508, -0.234908, 0.116129, 0.115799, 0.114748, 0.109134, 0.130037, 0.319271, 0.079116, 0.091568, 0.090042, 0.038678, 0.067719, 0.071663, 0.06421, 0.065608, 0.063609, 0.063131, 0.060142, 0.062039, 0.072025, 0.068636, 0.161225, 0.109895, 0.117369, 0.091914, 0.22984, 0.126442]"
O=C(CC1=NCCNC(c2ccccc2)C1)c1ccccc1O,"[-0.485396, 0.483124, -0.3391, 0.315481, -0.39882, -0.010795, -0.006299, -0.467059, 0.134622, 0.051869, -0.142226, -0.093609, -0.11072, -0.090474, -0.150246, -0.283454, -0.206036, -0.062272, -0.146959, -0.036589, -0.231946, 0.352951, -0.487968, 0.134595, 0.129845, 0.06183, 0.071183, 0.076886, 0.067173, 0.24276, 0.060609, 0.105099, 0.103918, 0.103206, 0.102566, 0.107571, 0.10547, 0.111839, 0.098305, 0.109778, 0.106669, 0.133449, 0.379171]"
O=C(NN=C(Cc1ccccc1)CC)CCn1nnc2c1cccc2,"[-0.526961, 0.562834, -0.291717, -0.246271, 0.232061, -0.251009, 0.114565, -0.150985, -0.092887, -0.112777, -0.095393, -0.161404, -0.155909, -0.314109, -0.300888, -0.026507, 0.069776, -0.118524, -0.274117, 0.105296, 0.0675, -0.172407, -0.076534, -0.11202, -0.131085, 0.281248, 0.104713, 0.110539, 0.112061, 0.10408, 0.104143, 0.103244, 0.106146, 0.094065, 0.088422, 0.110608, 0.103198, 0.109978, 0.125171, 0.125589, 0.100899, 0.106639, 0.123941, 0.107202, 0.109969, 0.127617]"
Cc1nc2ccccn2c1C(=O)NCC(c1cccn1C)N(C)C,"[-0.387688, 0.24027, -0.509542, 0.287116, -0.194296, -0.066732, -0.163264, 0.000423, 0.021969, -0.147429, 0.533264, -0.567279, -0.407418, -0.043822, 0.035823, 0.054522, -0.261153, -0.219207, -0.11769, 0.066472, -0.224202, -0.137522, -0.229065, -0.224722, 0.140362, 0.13506, 0.130676, 0.146012, 0.1133, 0.129726, 0.121127, 0.298015, 0.069324, 0.090098, 0.045698, 0.128365, 0.12385, 0.113619, 0.120165, 0.10386, 0.098389, 0.103749, 0.094667, 0.078346, 0.099136, 0.096148, 0.081479]"
CC12CC(NC(=O)N1)c1cc(Cl)cc(Cl)c1O2,"[-0.440585, 0.490187, -0.312489, 0.154054, -0.499714, 0.690027, -0.598287, -0.549486, 0.002737, -0.214149, 0.161322, -0.133781, -0.237823, 0.069846, -0.092499, 0.141704, -0.332034, 0.141674, 0.141838, 0.13523, 0.1273, 0.13605, 0.065436, 0.335059, 0.32958, 0.143965, 0.144837]"
CC[C@]1(c2ccsc2)OC[C@H]([C@@H]2CCCCN2)O1,"[-0.310267, -0.194759, 0.427301, -0.026055, -0.141779, -0.196221, 0.078386, -0.222535, -0.330959, 0.014098, 0.131586, 0.098187, -0.184884, -0.114884, -0.158529, 0.014594, -0.462696, -0.359338, 0.103642, 0.104206, 0.098404, 0.090558, 0.092781, 0.128252, 0.150275, 0.159801, 0.072333, 0.059829, 0.042753, 0.055108, 0.079112, 0.070098, 0.068362, 0.065668, 0.06832, 0.068903, 0.061204, 0.057336, 0.24181]"
Cc1cc(-c2cccc3c2NCC3)c(F)c2c1NC(C)(C)C(O)C2C,"[-0.354863, 0.030331, -0.174102, -0.087182, -0.022745, -0.140725, -0.146675, -0.15848, 0.015683, 0.136338, -0.400671, 0.032237, -0.174512, 0.203585, -0.143695, -0.163186, 0.152794, -0.424391, 0.292424, -0.405785, -0.408485, 0.165921, -0.546364, 0.005198, -0.358706, 0.124717, 0.108828, 0.10914, 0.10805, 0.103321, 0.09832, 0.108557, 0.265686, 0.054287, 0.058308, 0.087689, 0.08923, 0.266219, 0.115949, 0.124405, 0.110571, 0.120342, 0.116577, 0.114966, 0.032615, 0.37473, 0.062121, 0.107097, 0.105025, 0.109306]"
CCOC(=O)c1c[nH]c2c(Cl)ccc(NC(C)=O)c2c1=O,"[-0.361084, 0.124648, -0.310265, 0.600574, -0.529406, -0.278467, 0.122308, -0.256005, 0.165584, 0.02424, -0.109039, -0.101711, -0.202181, 0.261891, -0.428801, 0.647492, -0.479078, -0.570399, -0.191379, 0.420662, -0.480724, 0.114125, 0.110854, 0.115707, 0.064631, 0.06943, 0.126929, 0.31316, 0.133918, 0.122755, 0.301602, 0.15453, 0.147388, 0.156107]"
CC1(C)CC(O)CC(C)(CNC2=NS(=O)(=O)c3ccccc32)C1,"[-0.39, 0.241147, -0.385307, -0.264229, 0.266864, -0.584623, -0.239129, 0.166957, -0.388447, -0.055561, -0.317445, 0.400355, -0.620382, 1.169894, -0.573211, -0.570288, -0.119108, -0.066406, -0.063853, -0.080368, -0.093904, -0.0169, -0.234396, 0.108506, 0.105624, 0.107072, 0.108768, 0.110789, 0.100363, 0.087298, 0.085657, 0.023302, 0.370499, 0.087799, 0.091604, 0.115448, 0.105822, 0.113158, 0.075189, 0.084486, 0.302622, 0.12743, 0.113275, 0.117582, 0.114682, 0.083031, 0.078335]"
COc1ccc(N2c3ncccc3-n3cccc3C2CO)cc1,"[-0.12983, -0.220318, 0.247829, -0.226509, -0.163152, 0.156963, -0.193484, 0.260689, -0.387963, 0.086167, -0.182157, -0.124974, 0.050671, -0.010572, -0.100272, -0.189219, -0.24981, 0.070909, 0.033342, 0.062899, -0.53432, -0.14743, -0.202555, 0.093918, 0.093866, 0.108011, 0.117406, 0.116229, 0.084361, 0.118743, 0.129249, 0.118526, 0.128433, 0.13393, 0.089016, 0.057621, 0.079262, 0.370614, 0.124959, 0.128952]"
O=C(CC1Cn2cccc2C1=O)Nc1cccc2ccccc12,"[-0.59369, 0.593916, -0.283425, -0.074744, -0.060445, 0.031004, -0.053651, -0.197826, -0.160257, -0.02975, 0.374633, -0.46811, -0.43864, 0.165887, -0.158003, -0.081929, -0.142038, 0.074039, -0.140088, -0.102374, -0.094417, -0.131628, -0.012735, 0.127036, 0.09185, 0.102405, 0.092834, 0.098552, 0.122583, 0.130205, 0.132189, 0.315777, 0.124735, 0.107282, 0.107729, 0.109555, 0.105676, 0.107315, 0.108551]"
CC1(C(O)C(O)CO)OC(O)(C(=O)O)CC(O)C1NC(=O)CO,"[-0.429174, 0.257637, 0.102848, -0.550858, 0.150022, -0.54147, 0.043787, -0.542962, -0.371272, 0.39183, -0.60552, 0.546728, -0.484511, -0.508183, -0.29585, 0.237309, -0.555766, 0.003383, -0.440365, 0.531402, -0.542051, -0.018507, -0.523996, 0.125018, 0.12516, 0.129058, 0.049047, 0.353486, 0.059983, 0.385821, 0.068047, 0.071772, 0.370496, 0.420379, 0.416934, 0.139037, 0.122215, 0.041599, 0.363017, 0.07666, 0.284883, 0.095524, 0.080035, 0.367371]"
CC1(O)CCOCC1NCCNC1COCCC1(C)O,"[-0.439031, 0.352306, -0.571259, -0.247266, 0.074766, -0.302203, 0.017307, 0.020474, -0.453137, -0.016617, -0.009985, -0.447933, 0.046837, 0.015081, -0.317541, 0.086274, -0.277883, 0.350544, -0.447477, -0.574426, 0.103355, 0.130251, 0.123661, 0.355633, 0.102703, 0.094338, 0.04354, 0.059561, 0.071858, 0.053115, 0.056272, 0.246736, 0.074864, 0.024778, 0.069735, 0.067544, 0.245696, 0.043782, 0.051644, 0.071202, 0.036971, 0.060936, 0.104041, 0.102097, 0.11823, 0.115564, 0.124023, 0.389038]"
CNC(=O)c1c(-c2cccnc2)cnnc1N1CCNCC1,"[-0.15682, -0.377359, 0.522609, -0.551593, -0.200023, 0.062288, 0.005885, -0.075217, -0.131553, 0.086438, -0.335533, 0.043745, -0.073186, -0.155058, -0.251707, 0.271138, -0.11033, -0.047771, 0.007398, -0.445567, -0.010429, -0.056159, 0.10038, 0.117445, 0.092663, 0.293483, 0.126182, 0.120506, 0.089995, 0.095115, 0.108054, 0.082647, 0.087172, 0.064336, 0.052725, 0.244433, 0.085822, 0.06541, 0.081231, 0.071203]"
Cn1cc2c(c1Br)C(c1ncco1)CO2,"[-0.222315, 0.044046, -0.257443, 0.158455, -0.176445, 0.065311, -0.07946, -0.075725, 0.369396, -0.436483, -0.055164, -0.013298, -0.172977, 0.061511, -0.24196, 0.109924, 0.133507, 0.108878, 0.144433, 0.10932, 0.134213, 0.130765, 0.079687, 0.081823]"
CNC(=NCCSCc1nc[nH]c1C)S(=O)(=O)O,"[-0.154834, -0.314131, 0.18255, -0.380929, 0.038001, -0.158278, -0.177319, -0.163795, 0.096167, -0.452323, 0.144193, -0.301071, 0.145611, -0.388228, 1.200589, -0.56466, -0.58128, -0.605819, 0.110655, 0.116034, 0.087411, 0.295287, 0.076625, 0.037609, 0.111069, 0.1107, 0.118876, 0.112341, 0.107649, 0.313503, 0.121387, 0.130323, 0.127963, 0.458125]"
S(=O)(=O)(N1[C@@H]([C@@H]2OC(=O)CC2)c2c(cccc2)CC1)C,"[1.2178, -0.57335, -0.584495, -0.344268, 0.035903, 0.160579, -0.323518, 0.64491, -0.536519, -0.281712, -0.176247, 0.000854, 0.072614, -0.152245, -0.100606, -0.104635, -0.145301, -0.188733, -0.0091, -0.523549, 0.071341, 0.052635, 0.132288, 0.139315, 0.094117, 0.095272, 0.10969, 0.101687, 0.105157, 0.105232, 0.092687, 0.100961, 0.094708, 0.070302, 0.181757, 0.184531, 0.17994]"
Cc1nn(C)c(C)c1C1COCCN1S(=O)(=O)c1ccccc1,"[-0.376353, 0.208916, -0.424868, 0.161597, -0.239047, 0.113846, -0.381941, -0.21308, 0.101398, 0.018594, -0.287505, 0.052335, -0.048228, -0.323015, 1.114321, -0.58217, -0.569457, -0.103789, -0.068038, -0.079589, -0.066179, -0.088443, -0.079963, 0.109706, 0.111108, 0.124765, 0.114177, 0.107964, 0.133323, 0.12685, 0.127087, 0.134412, 0.057241, 0.052769, 0.081836, 0.074477, 0.058898, 0.100508, 0.071322, 0.111743, 0.113724, 0.111174, 0.114773, 0.1228]"
CCc1cc(CNC(=O)C2CC3C=CC2C32CC2)on1,"[-0.319326, -0.125422, 0.230185, -0.350374, 0.218859, -0.042217, -0.427914, 0.540025, -0.54449, -0.12822, -0.17861, -0.007299, -0.165554, -0.14035, -0.039439, 0.112271, -0.270534, -0.264209, -0.08716, -0.301012, 0.108178, 0.10505, 0.10815, 0.095677, 0.094271, 0.173692, 0.116954, 0.098358, 0.306131, 0.090656, 0.080067, 0.078226, 0.075805, 0.112358, 0.11478, 0.083869, 0.114075, 0.112364, 0.111228, 0.110902]"
Brc1cc(N2CCOCC2)cc2nonc12,"[-0.078452, 0.079319, -0.192926, 0.2131, -0.142454, -0.07022, 0.042191, -0.302237, 0.045722, -0.069956, -0.3004, 0.17069, -0.252388, 0.089891, -0.210709, 0.075252, 0.142395, 0.076266, 0.096323, 0.082441, 0.057222, 0.055652, 0.079781, 0.099519, 0.077513, 0.136465]"
O=C(c1cc(=O)nc2sccn12)N1CCCC2(CCCO2)CC1,"[-0.538229, 0.42462, 0.12195, -0.317088, 0.585881, -0.561591, -0.50395, 0.303135, 0.088034, -0.211227, -0.015751, -0.048846, -0.153019, -0.021734, -0.138365, -0.225001, 0.302318, -0.218011, -0.149518, 0.080494, -0.350062, -0.239373, -0.001788, 0.165244, 0.181231, 0.142325, 0.078746, 0.080256, 0.08863, 0.073833, 0.089712, 0.089905, 0.092693, 0.090068, 0.075567, 0.085304, 0.049043, 0.042887, 0.107657, 0.098604, 0.0682, 0.087218]"
O=C(CCC1C(CO)(C)C1C1C(C)COC(O)C1)C,"[-0.516192, 0.572785, -0.265748, -0.106429, -0.097185, 0.104096, 0.073311, -0.542806, -0.365477, -0.140163, 0.007034, 0.005958, -0.360266, 0.041383, -0.360432, 0.431017, -0.60002, -0.279633, -0.475489, 0.103559, 0.100836, 0.073221, 0.080565, 0.085025, 0.038861, 0.045812, 0.367562, 0.106026, 0.10951, 0.108779, 0.089291, 0.050304, 0.052706, 0.108541, 0.106822, 0.103179, 0.047927, 0.065077, 0.019361, 0.389511, 0.092149, 0.100247, 0.147034, 0.143275, 0.139079]"
Nc1c(S(=O)(=O)CC(=O)O)nnn1CC(O)CO,"[-0.634207, 0.331561, -0.231195, 1.155869, -0.619104, -0.594564, -0.456901, 0.725198, -0.542498, -0.551661, -0.184943, -0.157242, 0.040497, -0.099891, 0.178513, -0.549871, 0.033612, -0.530975, 0.349054, 0.330062, 0.209683, 0.190355, 0.430055, 0.110134, 0.120687, 0.055144, 0.388414, 0.083097, 0.054492, 0.366625]"
Cc1cc(C)nc(N2C=C[C@@H]3C(=O)[C@H]2[C@@H]2C=C[C@H]3C2)n1,"[-0.407735, 0.38574, -0.3726, 0.384701, -0.405621, -0.492556, 0.478755, -0.142348, -0.012474, -0.202506, -0.098211, 0.438877, -0.47379, -0.011622, -0.006817, -0.147535, -0.130067, 0.02493, -0.210182, -0.501906, 0.131758, 0.133775, 0.130428, 0.136819, 0.131016, 0.133158, 0.129712, 0.104482, 0.120196, 0.09607, 0.088338, 0.076414, 0.116334, 0.113769, 0.070978, 0.095203, 0.094519]"
SC(OC[C@H]1Oc2c(cccc2)OC1)=Nc1ccccc1,"[-0.226744, 0.417471, -0.254723, 0.025522, 0.131017, -0.260623, 0.140931, 0.135903, -0.195681, -0.114927, -0.111199, -0.195121, -0.235482, -0.019978, -0.457101, 0.251027, -0.19131, -0.084437, -0.126237, -0.082197, -0.194973, 0.188303, 0.080785, 0.094312, 0.074098, 0.130539, 0.106333, 0.103119, 0.131386, 0.084716, 0.103357, 0.121934, 0.104968, 0.103007, 0.105302, 0.116703]"
O=C(O)CN1CN2C(=O)N3CN(CC(=O)O)CN4C(=O)N(C1)C2C34,"[-0.555443, 0.681304, -0.541284, -0.173137, -0.210085, 0.10129, -0.290566, 0.579932, -0.558195, -0.297716, 0.080849, -0.190165, -0.181876, 0.682237, -0.554897, -0.553407, 0.089815, -0.313057, 0.579297, -0.556503, -0.277626, 0.09546, 0.161452, 0.160946, 0.421526, 0.105061, 0.123938, 0.061641, 0.073767, 0.081094, 0.07994, 0.104923, 0.122787, 0.432655, 0.076341, 0.083588, 0.070982, 0.057624, 0.07759, 0.067915]"
Nc1cc2cnn(NCc3ccccc3)c2cc1N,"[-0.682484, 0.162551, -0.233562, -0.041889, -0.026661, -0.349986, 0.145065, -0.335404, -0.049947, 0.084669, -0.142269, -0.09476, -0.109038, -0.093399, -0.153259, 0.087082, -0.303055, 0.220256, -0.651637, 0.306518, 0.319068, 0.124875, 0.121371, 0.250802, 0.08232, 0.070955, 0.104841, 0.104187, 0.10354, 0.103077, 0.109538, 0.13352, 0.310968, 0.322149]"
CCn1ccnc1CS(=O)(=O)c1ncc(C(C)C)n1C1CC1,"[-0.358811, 0.025197, -0.015568, -0.133271, -0.041053, -0.449676, 0.27954, -0.375281, 1.086597, -0.577768, -0.562605, 0.050506, -0.374271, -0.093859, 0.09943, 0.076748, -0.356997, -0.363829, -0.04162, 0.080714, -0.238748, -0.248672, 0.10813, 0.117593, 0.115507, 0.072675, 0.079755, 0.130514, 0.116256, 0.164639, 0.186331, 0.123852, 0.062597, 0.11217, 0.108605, 0.107156, 0.103436, 0.110847, 0.112452, 0.086616, 0.132713, 0.12964, 0.125963, 0.125851]"
N#Cc1c(C(F)(F)F)cc(-c2ccco2)nc1O,"[-0.421405, 0.284364, -0.118733, -0.066541, 0.75748, -0.23945, -0.239389, -0.236241, -0.200228, 0.242617, 0.124683, -0.182649, -0.19657, 0.068577, -0.134668, -0.45058, 0.479659, -0.471063, 0.143416, 0.155393, 0.150679, 0.124353, 0.426295]"
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](OCC)O4,"[-0.221466, -0.142386, 0.111365, 0.290051, -0.375655, 0.475957, -0.449786, -0.269592, -0.136329, -0.080518, 0.052405, -0.363248, -0.157949, -0.148961, -0.117486, 0.27306, -0.547448, -0.446504, 0.271913, -0.289817, 0.117084, -0.365172, -0.328438, 0.040813, 0.137119, 0.141574, 0.139847, 0.106942, 0.103008, 0.080378, 0.074396, 0.06936, 0.049176, 0.101928, 0.107062, 0.106373, 0.073733, 0.076224, 0.087678, 0.077257, 0.082943, 0.382598, 0.124557, 0.119463, 0.112086, 0.028023, 0.043318, 0.047181, 0.116047, 0.110717, 0.109118]"
Cc1ncc(NC(=O)C(C)C)n1-c1nc(-c2ccccc2)cs1,"[-0.423122, 0.385012, -0.437598, -0.106232, 0.207442, -0.470875, 0.559979, -0.551893, -0.006949, -0.345617, -0.344564, -0.180954, 0.257314, -0.376512, 0.178426, 0.043678, -0.137604, -0.094241, -0.099772, -0.091085, -0.127033, -0.264536, 0.086277, 0.151992, 0.14344, 0.137733, 0.13805, 0.321234, 0.071014, 0.115077, 0.101648, 0.113459, 0.115176, 0.115998, 0.108569, 0.111093, 0.106707, 0.104313, 0.104942, 0.110024, 0.169989]"
N#Cc1cccnc1-n1c(-c2ccccc2)nc2cccnc12,"[-0.41601, 0.285829, -0.05834, -0.033032, -0.141792, 0.133923, -0.351534, 0.319375, -0.199935, 0.31503, 0.008376, -0.109213, -0.091247, -0.090775, -0.089894, -0.118692, -0.448177, 0.11574, -0.094703, -0.170701, 0.098117, -0.378561, 0.246126, 0.133362, 0.135506, 0.100451, 0.118189, 0.109608, 0.1066, 0.108968, 0.115056, 0.129524, 0.12204, 0.090787]"
CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2N,"[-0.375615, 0.141764, -0.224776, 0.000288, -0.225723, 0.250462, -0.474668, 0.238842, -0.233533, 0.169083, -0.143223, -0.178412, -0.093424, -0.094747, 0.261518, -0.620389, -0.167784, -0.024785, -0.189728, 0.163789, -0.699885, 0.112567, 0.113036, 0.111779, 0.099541, 0.066906, 0.094339, 0.102516, 0.139989, 0.12694, 0.107584, 0.325503, 0.321868, 0.05491, 0.080829, 0.082163, 0.020655, 0.27586, 0.283962]"
Cc1c(C(=O)O)c(C)n(CCc2ccccc2)c1C,"[-0.33664, 0.012137, -0.301768, 0.662868, -0.604287, -0.534309, 0.200462, -0.397749, -0.060704, -0.016975, -0.201384, 0.105092, -0.153815, -0.092299, -0.111119, -0.09373, -0.158685, 0.08503, -0.377155, 0.102216, 0.110063, 0.111388, 0.407732, 0.120228, 0.146532, 0.126305, 0.085061, 0.083761, 0.096012, 0.094707, 0.104107, 0.101416, 0.103955, 0.104297, 0.108276, 0.135146, 0.118805, 0.115021]"
Cc1nn2c(=O)c(CCOc3ccccc3)c(O)[nH]c2c1CN(C)C,"[-0.37572, 0.239848, -0.366738, -0.017542, 0.476497, -0.50311, -0.276974, -0.140875, 0.060362, -0.237659, 0.264678, -0.25608, -0.071046, -0.148264, -0.076344, -0.221171, 0.448247, -0.477881, -0.400416, 0.22382, -0.205256, -0.016852, -0.118753, -0.227355, -0.233583, 0.127473, 0.117027, 0.13347, 0.108843, 0.088036, 0.065653, 0.05684, 0.117047, 0.103226, 0.09977, 0.103893, 0.132889, 0.417689, 0.326784, 0.045672, 0.076858, 0.070255, 0.095242, 0.100877, 0.072514, 0.09741, 0.100696]"
C=C(C)CN[C@H](C)c1cc(OC)c(OC)cc1F,"[-0.431237, 0.193716, -0.378222, -0.02839, -0.451601, 0.194677, -0.395561, -0.085221, -0.215047, 0.113741, -0.218775, -0.130935, 0.184643, -0.189022, -0.131388, -0.34566, 0.254283, -0.148382, 0.13056, 0.134083, 0.115767, 0.115725, 0.117935, 0.048206, 0.071024, 0.236557, 0.04496, 0.10928, 0.107989, 0.113562, 0.125889, 0.105091, 0.091483, 0.094581, 0.098537, 0.092227, 0.097036, 0.157889]"
O=C1NC(=O)C2(N1)c1c(cccc1)-c1c2cccc1,"[-0.581647, 0.692106, -0.512373, 0.5407, -0.496503, 0.092665, -0.493558, -0.006565, 0.025046, -0.126824, -0.091905, -0.098178, -0.115627, 0.028422, -0.013938, -0.12035, -0.094003, -0.089724, -0.131875, 0.370353, 0.339206, 0.110734, 0.10787, 0.107901, 0.113873, 0.114574, 0.10578, 0.107966, 0.115874]"
Nc1nonc1NC1CC(=O)CC(c2cccs2)C1,"[-0.636297, 0.27818, -0.335882, 0.043062, -0.323009, 0.213953, -0.396732, 0.191044, -0.319711, 0.535141, -0.492016, -0.299648, 0.039509, 0.003074, -0.187505, -0.112695, -0.197907, 0.038857, -0.232779, 0.326494, 0.34797, 0.294032, 0.058713, 0.118633, 0.129359, 0.120085, 0.118425, 0.082827, 0.127823, 0.124391, 0.15189, 0.093049, 0.097669]"
Nc1nonc1C(=O)OCc1ccccc1Br,"[-0.639037, 0.366491, -0.342579, 0.085395, -0.142043, -0.085649, 0.585574, -0.49774, -0.244445, 0.030638, 0.032657, -0.124217, -0.092078, -0.084771, -0.140703, 0.059046, -0.118407, 0.362652, 0.350313, 0.088598, 0.088318, 0.112217, 0.111614, 0.114076, 0.124078]"
NCc1cn(CCC23CC4CC(CC(C4)C2)C3)nn1,"[-0.685744, 0.02578, 0.095596, -0.193052, 0.159292, -0.054633, -0.208845, 0.150573, -0.21034, 0.045862, -0.18853, 0.043135, -0.190676, 0.044481, -0.192373, -0.211056, -0.211422, -0.166369, -0.293259, 0.284158, 0.285161, 0.07631, 0.08209, 0.156329, 0.094303, 0.093644, 0.086745, 0.080121, 0.075646, 0.075192, 0.043551, 0.070042, 0.068685, 0.045217, 0.070737, 0.069281, 0.044445, 0.070066, 0.069137, 0.075641, 0.071508, 0.073583, 0.07999]"
[S+](O)(c1nc2c([nH]1)ccc(OC)c2)Cc1c(N)c(C)ccc1,"[0.585195, -0.518298, 0.131112, -0.459306, 0.179956, 0.128344, -0.294213, -0.152442, -0.213803, 0.2641, -0.207952, -0.132722, -0.290427, -0.258476, 0.048495, 0.091189, -0.459, 0.09394, -0.378624, -0.145467, -0.074913, -0.137996, 0.424658, 0.336554, 0.132464, 0.124897, 0.099568, 0.100212, 0.113497, 0.152715, 0.164144, 0.159338, 0.325821, 0.314349, 0.136616, 0.126578, 0.127237, 0.120964, 0.119347, 0.122351]"
Cc1nc(Cl)c(Cl)n1CC(=O)Nc1cn(C(C)C)nn1,"[-0.419669, 0.362452, -0.479687, 0.128195, -0.082106, 0.047008, -0.046115, -0.080001, -0.165527, 0.548266, -0.493793, -0.415678, 0.281305, -0.241592, 0.132795, 0.191977, -0.393227, -0.393632, -0.165797, -0.290947, 0.135241, 0.158352, 0.138629, 0.12204, 0.130396, 0.320507, 0.159702, 0.074311, 0.124179, 0.116523, 0.127224, 0.116038, 0.129023, 0.123607]"
CNC(=O)C(CC(C)C)NC(=O)c1sc2nc(C)cc(C)c2c1C,"[-0.170674, -0.370015, 0.51053, -0.594531, 0.04773, -0.208142, 0.133761, -0.366161, -0.36492, -0.418331, 0.558088, -0.5504, -0.186184, 0.021699, 0.162118, -0.417563, 0.337701, -0.404353, -0.290344, 0.194805, -0.37142, -0.109646, 0.117895, -0.360035, 0.099975, 0.093962, 0.115897, 0.310441, 0.074408, 0.090154, 0.091886, 0.043372, 0.101934, 0.10317, 0.106544, 0.101641, 0.103539, 0.105013, 0.299095, 0.128234, 0.129761, 0.127742, 0.127227, 0.127312, 0.121179, 0.125061, 0.126137, 0.124442, 0.120268]"
COC(=O)SNN(C)S(=O)(=O)c1ccccc1,"[-0.11764, -0.219704, 0.512531, -0.494351, -0.026166, -0.297566, -0.149076, -0.238481, 1.084939, -0.549002, -0.570713, -0.110433, -0.07386, -0.089577, -0.060805, -0.089743, -0.077363, 0.111711, 0.117115, 0.108273, 0.273083, 0.118981, 0.110471, 0.132468, 0.123267, 0.119285, 0.109929, 0.117527, 0.1249]"
Cc1nc(C)c2c(c1C(=O)O)-c1ccsc1C2=O,"[-0.417558, 0.35063, -0.43693, 0.346824, -0.407522, -0.205682, 0.101505, -0.212893, 0.674602, -0.548146, -0.533524, 0.036416, -0.133153, -0.168296, 0.186824, -0.183542, 0.446662, -0.439252, 0.135348, 0.133459, 0.139287, 0.129589, 0.138701, 0.138905, 0.423427, 0.14424, 0.160078]"
CC(SCc1cc(=O)n2c([nH]c3ccccc23)c1C#N)C(=O)O,"[-0.350105, -0.073194, -0.10581, -0.190402, 0.178077, -0.368668, 0.527526, -0.538632, -0.139957, 0.320227, -0.32898, 0.158351, -0.186079, -0.083929, -0.10487, -0.148194, 0.101856, -0.210932, 0.284866, -0.463694, 0.663196, -0.561381, -0.528501, 0.119005, 0.12267, 0.120696, 0.116522, 0.122411, 0.12044, 0.156249, 0.347222, 0.134556, 0.109982, 0.115434, 0.13709, 0.426953]"
Cc1nc(Sc2nccs2)sc1CC(=O)O,"[-0.385942, 0.229276, -0.405052, 0.122569, 0.071467, 0.073525, -0.189527, 0.025706, -0.220801, 0.128954, -0.003499, -0.110753, -0.272052, 0.708293, -0.568929, -0.549926, 0.121199, 0.126463, 0.118177, 0.131084, 0.172797, 0.126826, 0.132466, 0.417679]"
Cn1ccsc1=NC(=O)[C@@H](N)Cc1ccccc1,"[-0.208019, -0.008577, -0.038596, -0.246779, 0.048134, 0.302864, -0.528593, 0.56293, -0.552573, 0.103312, -0.693181, -0.242149, 0.113872, -0.154102, -0.095655, -0.115832, -0.096119, -0.162138, 0.124117, 0.118752, 0.122482, 0.138538, 0.172845, 0.066613, 0.277699, 0.283893, 0.097505, 0.087073, 0.109102, 0.102712, 0.103213, 0.101569, 0.105088]"
O=S(=O)(Cc1cc(F)ccc1F)NCC1CN2CCN1CC2,"[-0.577891, 1.197576, -0.58748, -0.335675, 0.032657, -0.249552, 0.283136, -0.161027, -0.195266, -0.19195, 0.229808, -0.150443, -0.540682, -0.018931, 0.052376, -0.090666, -0.226054, -0.057296, -0.06135, -0.237152, -0.061374, -0.054617, 0.168321, 0.153961, 0.15261, 0.148374, 0.147373, 0.304184, 0.071015, 0.080227, 0.062622, 0.073871, 0.07718, 0.072144, 0.069077, 0.072207, 0.071589, 0.068081, 0.072505, 0.069054, 0.06746]"
COC(=O)C(NC(=O)N1CCc2cn(C)c3cccc(c23)C1)C(C)C,"[-0.121909, -0.248659, 0.561651, -0.520286, -0.003427, -0.482174, 0.624517, -0.593333, -0.235258, -0.007111, -0.170339, -0.027143, -0.149084, 0.027449, -0.220875, 0.103446, -0.206325, -0.103574, -0.189417, 0.060572, -0.091103, -0.054222, 0.097274, -0.37079, -0.373258, 0.109479, 0.10059, 0.105975, 0.105537, 0.275027, 0.087334, 0.064496, 0.090535, 0.077672, 0.12712, 0.106951, 0.108067, 0.123537, 0.113537, 0.102182, 0.105936, 0.094208, 0.076069, 0.061292, 0.109308, 0.11477, 0.105304, 0.108295, 0.109442, 0.110717]"
ClCCN(N=O)C(=O)NC1CSCSC1,"[-0.176801, -0.054778, -0.066639, -0.06855, 0.106391, -0.283509, 0.607308, -0.536087, -0.467267, 0.184817, -0.204883, -0.110096, -0.181732, -0.109585, -0.202003, 0.11271, 0.113042, 0.103741, 0.110596, 0.294664, 0.071448, 0.131968, 0.10998, 0.15507, 0.119346, 0.11003, 0.130818]"
CN1CCCC(Cc2cc(-c3ccccc3)no2)(C(=O)N(C)C)C1,"[-0.228001, -0.165948, -0.035719, -0.144637, -0.179972, 0.036728, -0.256461, 0.268019, -0.344438, 0.170846, 0.041892, -0.115465, -0.093136, -0.091839, -0.096239, -0.128987, -0.269851, -0.070673, 0.446349, -0.538166, -0.09674, -0.224216, -0.21947, -0.0852, 0.100286, 0.093233, 0.074532, 0.063625, 0.064007, 0.075196, 0.070729, 0.072965, 0.077017, 0.126867, 0.109061, 0.164146, 0.110262, 0.109942, 0.104137, 0.108497, 0.110396, 0.106869, 0.100769, 0.111299, 0.116305, 0.099949, 0.104743, 0.077819, 0.068672]"
[O-][N+](=O)c1cc2c(cc1)OC(C)(C)[C@@H](OC=O)[C@@H]2n1c(=O)cccc1,"[-0.405401, 0.583679, -0.404232, 0.02247, -0.122518, -0.080244, 0.264878, -0.193377, -0.089063, -0.242942, 0.33018, -0.426845, -0.426388, 0.0516, -0.26705, 0.481139, -0.463957, 0.051229, -0.122927, 0.497134, -0.568323, -0.271929, -0.00199, -0.211422, 0.049537, 0.14244, 0.145844, 0.134415, 0.135146, 0.126868, 0.135586, 0.113892, 0.138206, 0.141239, 0.091531, 0.072305, 0.100689, 0.143505, 0.118568, 0.126145, 0.100378]"
COCC(c1ccccn1)N(C)C(=O)c1c(C)nc2cc(C)ccn12,"[-0.127733, -0.254063, 0.007969, 0.013644, 0.219202, -0.163345, -0.035877, -0.153647, 0.096175, -0.38133, -0.18405, -0.219076, 0.471783, -0.527131, -0.161041, 0.260731, -0.383812, -0.518681, 0.305015, -0.273421, 0.197363, -0.377659, -0.234312, 0.01979, 0.027513, 0.098822, 0.080872, 0.08102, 0.069878, 0.07113, 0.064328, 0.121609, 0.109637, 0.115786, 0.083103, 0.092573, 0.109548, 0.11076, 0.12175, 0.132754, 0.135755, 0.144558, 0.124991, 0.125575, 0.123557, 0.13367, 0.124317]"
O=C(O)CC1C(=O)N=C(Nc2ccccc2)N1c1ccccc1,"[-0.565532, 0.710487, -0.547019, -0.315308, 0.025455, 0.537511, -0.51672, -0.591786, 0.509381, -0.370933, 0.242722, -0.188529, -0.073901, -0.124222, -0.080628, -0.207701, -0.242883, 0.177342, -0.189124, -0.073318, -0.106866, -0.073215, -0.169875, 0.423057, 0.136672, 0.132478, 0.095669, 0.300831, 0.12192, 0.11036, 0.105218, 0.108157, 0.12305, 0.122129, 0.110833, 0.106072, 0.110936, 0.12728]"
Cn1nc(C(=O)O)c(I)c1C(=O)O,"[-0.25941, 0.241803, -0.272262, -0.003805, 0.667648, -0.532773, -0.538253, -0.080521, 0.003366, -0.076723, 0.642198, -0.539741, -0.525056, 0.142841, 0.135649, 0.131654, 0.431267, 0.43212]"
Brc1cc2c(s1)C(c1cncs1)NC2,"[-0.062433, 0.003594, -0.203209, 0.041343, -0.098713, 0.078382, 0.13354, -0.050558, -0.041526, -0.318884, 0.009563, 0.05399, -0.440193, -0.010431, 0.150008, 0.082667, 0.126235, 0.138529, 0.256432, 0.084403, 0.067262]"
Cc1cc(Cl)ccc1-n1c(N)cc(=O)n(C)c1=O,"[-0.370795, 0.12821, -0.218455, 0.166328, -0.130706, -0.161081, -0.133519, 0.107759, -0.270227, 0.463493, -0.64896, -0.546884, 0.541402, -0.565677, -0.195655, -0.200637, 0.591703, -0.561553, 0.124604, 0.135268, 0.128176, 0.13861, 0.133324, 0.135605, 0.332782, 0.357797, 0.1723, 0.109482, 0.115306, 0.121999]"
N=C(OCc1ccccc1)C(Cl)(Cl)Cl,"[-0.659724, 0.411085, -0.255809, 0.031481, 0.066748, -0.134238, -0.091915, -0.099242, -0.090245, -0.142833, 0.231862, -0.104036, -0.095203, -0.099106, 0.330582, 0.082949, 0.08046, 0.110392, 0.10683, 0.106038, 0.104414, 0.109509]"
CN1CCC(C2=NC(C34CC5CC(CC(C5)C3)C4)=NC(=O)C2)CC1,"[-0.234738, -0.189807, -0.013688, -0.166902, -0.049147, 0.364092, -0.457959, 0.440255, 0.067221, -0.2018, 0.046403, -0.189419, 0.045929, -0.193832, 0.044976, -0.191256, -0.20579, -0.196633, -0.528712, 0.630121, -0.528571, -0.382194, -0.18034, -0.028427, 0.101934, 0.097371, 0.072356, 0.059445, 0.049482, 0.081872, 0.096657, 0.074382, 0.074339, 0.081254, 0.047539, 0.071811, 0.070696, 0.049798, 0.070886, 0.073657, 0.047753, 0.071192, 0.06881, 0.076665, 0.079518, 0.083657, 0.077947, 0.164569, 0.158915, 0.088517, 0.085081, 0.077362, 0.04675]"
Clc1ccc([C@]2(OCC)SC=C(C)n3c(=O)onc32)cc1,"[-0.133309, 0.161421, -0.147351, -0.097479, -0.017397, 0.174388, -0.281016, 0.119557, -0.359014, -0.048498, -0.281571, 0.260841, -0.403382, -0.218011, 0.642764, -0.517446, -0.149258, -0.232792, 0.222807, -0.08092, -0.150914, 0.132074, 0.103872, 0.057032, 0.059374, 0.114823, 0.123436, 0.1135, 0.162287, 0.13892, 0.137648, 0.141368, 0.115321, 0.136927]"
COC(=O)CNC(=O)N1CCC2=NC=NC2C12CCN(C(C)=O)CC2,"[-0.119797, -0.258915, 0.595063, -0.529593, -0.125504, -0.414893, 0.643864, -0.551508, -0.38032, -0.000562, -0.24038, 0.307278, -0.449833, 0.24184, -0.393456, -0.019118, 0.231165, -0.220143, -0.022579, -0.19452, 0.567576, -0.471951, -0.591398, -0.013572, -0.237961, 0.103488, 0.11274, 0.102442, 0.123051, 0.127421, 0.315944, 0.078802, 0.088138, 0.117395, 0.127205, 0.104459, 0.111124, 0.09055, 0.105908, 0.081167, 0.068701, 0.144712, 0.140949, 0.148514, 0.074576, 0.090499, 0.09678, 0.09465]"
Cc1noc(C)c1C(C)CC(=O)Nc1nc2cc(F)ccc2n1C,"[-0.380215, 0.220472, -0.308963, -0.092805, 0.252405, -0.402407, -0.193551, 0.118253, -0.366952, -0.318721, 0.597888, -0.522869, -0.472117, 0.434229, -0.542901, 0.187778, -0.305348, 0.290103, -0.169872, -0.244113, -0.143496, 0.051959, -0.05545, -0.208762, 0.132198, 0.141658, 0.136962, 0.138819, 0.137494, 0.148699, 0.053819, 0.115563, 0.115633, 0.111111, 0.125324, 0.116996, 0.321989, 0.159773, 0.140216, 0.121359, 0.122687, 0.11643, 0.118722]"
CC1CN(Cc2ccccc2)CCN1S(N)(=O)=O,"[-0.387754, 0.166281, -0.08706, -0.204515, -0.075114, 0.084692, -0.141657, -0.093542, -0.108019, -0.093546, -0.155051, -0.038994, -0.021094, -0.347767, 1.295828, -0.800835, -0.603597, -0.600503, 0.115073, 0.113367, 0.108649, 0.063056, 0.063057, 0.092556, 0.078618, 0.052663, 0.106624, 0.102443, 0.100523, 0.100058, 0.103992, 0.056184, 0.073519, 0.085095, 0.072313, 0.359597, 0.36486]"
CC(C)=CCN1CCn2c(=O)[nH]c3ccc(Cl)c(c23)[C@H]1C,"[-0.379241, 0.191701, -0.37892, -0.233425, -0.018253, -0.241349, -0.050822, -0.016481, -0.192193, 0.614433, -0.602303, -0.427039, 0.15117, -0.177973, -0.175094, 0.090048, -0.107445, -0.077315, 0.058395, 0.138289, -0.385276, 0.106777, 0.112059, 0.118772, 0.113996, 0.112714, 0.113226, 0.100682, 0.050349, 0.07461, 0.057949, 0.080339, 0.10102, 0.083555, 0.345756, 0.131735, 0.121716, 0.050877, 0.117987, 0.109451, 0.115523]"
Fc1cccc2cc(I)cnc12,"[-0.140767, 0.234375, -0.224608, -0.054977, -0.158499, 0.062129, -0.110453, 0.011195, -0.081907, 0.085571, -0.318639, 0.087352, 0.147663, 0.113455, 0.116719, 0.132589, 0.098802]"
CNC(=O)C(C)CN(C)C(=O)Nc1ncc(C(C)(C)C)s1,"[-0.15399, -0.383749, 0.523964, -0.567806, -0.071114, -0.35438, -0.040959, -0.183542, -0.21891, 0.604161, -0.55132, -0.435622, 0.32303, -0.438523, -0.027632, -0.072069, 0.254789, -0.382493, -0.38468, -0.386121, 0.01011, 0.088098, 0.107555, 0.093144, 0.273968, 0.086174, 0.112684, 0.102432, 0.113683, 0.089624, 0.08343, 0.127821, 0.108235, 0.104739, 0.325964, 0.115072, 0.11156, 0.115607, 0.111815, 0.113752, 0.110482, 0.107642, 0.110583, 0.108446, 0.114344]"
COC(=O)C1=c2c(Br)ccnc2=NC1,"[-0.120706, -0.258116, 0.567051, -0.511933, -0.039654, -0.078574, 0.132888, -0.067732, -0.195419, 0.185404, -0.382767, 0.3544, -0.396393, -0.049999, 0.110051, 0.114989, 0.104138, 0.145566, 0.097755, 0.146189, 0.142863]"
N#Cc1ccccc1N1C(=O)CNc2cccc(Cl)c21,"[-0.440593, 0.293709, -0.027184, -0.085978, -0.093619, -0.055546, -0.16415, 0.163432, -0.198937, 0.522805, -0.514054, -0.105909, -0.37066, 0.168515, -0.21437, -0.07243, -0.196341, 0.081001, -0.089949, 0.025691, 0.124497, 0.117818, 0.117496, 0.137074, 0.121017, 0.097057, 0.287212, 0.126519, 0.115811, 0.130066]"
S(=O)(=O)(NC(=S)NCC)c1ccc(CC)cc1,"[1.192624, -0.548656, -0.549148, -0.556156, 0.464015, -0.549104, -0.364207, 0.08736, -0.36051, -0.136384, -0.069129, -0.150408, 0.139101, -0.127217, -0.321727, -0.145337, -0.069328, 0.321991, 0.296706, 0.062204, 0.062648, 0.1104, 0.125227, 0.110255, 0.125605, 0.121429, 0.084302, 0.08447, 0.104978, 0.105095, 0.107667, 0.118103, 0.12313]"
N#Cc1ccc(-n2nc(C3CCOCC3)nc2C2CNC(=O)N2)cc1,"[-0.438514, 0.272931, 0.038768, -0.077618, -0.147344, 0.172719, 0.06221, -0.355227, 0.316522, -0.02955, -0.195575, 0.065807, -0.302494, 0.064676, -0.19882, -0.480177, 0.227181, 0.088078, 0.009123, -0.464867, 0.680977, -0.617679, -0.508864, -0.160717, -0.080772, 0.130666, 0.134324, 0.081603, 0.092122, 0.08983, 0.068948, 0.043083, 0.068938, 0.043565, 0.087836, 0.092286, 0.063753, 0.080647, 0.074236, 0.338452, 0.306681, 0.127287, 0.134969]"
O=C(OCc1ccccc1)N1c2c(cccc2)C(=O)C1=O,"[-0.540897, 0.702265, -0.28491, 0.027637, 0.068368, -0.136179, -0.095233, -0.10273, -0.090463, -0.153772, -0.277482, 0.197525, -0.134802, -0.040644, -0.124085, -0.028194, -0.184396, 0.331853, -0.379523, 0.444983, -0.394477, 0.090205, 0.091176, 0.111577, 0.107358, 0.106343, 0.106352, 0.112782, 0.120918, 0.115104, 0.116476, 0.116865]"
CC1CC(C)CN(C(=O)c2cnn(C)c2Cl)C1,"[-0.359754, 0.062634, -0.197016, 0.06768, -0.361903, -0.070622, -0.18283, 0.497189, -0.559568, -0.207278, -0.008994, -0.317586, 0.16715, -0.248327, 0.111303, -0.044339, -0.051296, 0.107725, 0.106039, 0.102892, 0.053834, 0.076973, 0.076791, 0.054845, 0.106007, 0.108978, 0.104558, 0.076309, 0.054324, 0.13492, 0.144851, 0.121749, 0.122174, 0.080538, 0.070052]"
CC1CN(S(=O)(=O)N(C)C)C(c2ccccc2)CN1,"[-0.384636, 0.181813, -0.076937, -0.323595, 1.168077, -0.569481, -0.576208, -0.224335, -0.210695, -0.210571, 0.062961, 0.055782, -0.143828, -0.094793, -0.113883, -0.094551, -0.145937, -0.041441, -0.460073, 0.112828, 0.116656, 0.112585, 0.038748, 0.09681, 0.080255, 0.116622, 0.097216, 0.119191, 0.098054, 0.122695, 0.104592, 0.067359, 0.1002, 0.103603, 0.102895, 0.103597, 0.105963, 0.06951, 0.083086, 0.249863]"
Cn1nc(C(F)(F)F)c(C#N)c1OS(=O)(=O)c1ccccc1,"[-0.234938, 0.133785, -0.279689, -0.046291, 0.764481, -0.243249, -0.235795, -0.243815, -0.195202, 0.302494, -0.433748, 0.322948, -0.372096, 1.198298, -0.514781, -0.515156, -0.122894, -0.057662, -0.084645, -0.039705, -0.082951, -0.058699, 0.141047, 0.134911, 0.127359, 0.131946, 0.125858, 0.120562, 0.125222, 0.132406]"
O=C(Nc1nc2ccc(F)cn2n1)c1sccc1SC(F)F,"[-0.477297, 0.575266, -0.443241, 0.49355, -0.517014, 0.266754, -0.147905, -0.185634, 0.24418, -0.145244, -0.151726, 0.195352, -0.446235, -0.173301, 0.156609, -0.167678, -0.154522, 0.036377, -0.131252, 0.403142, -0.17986, -0.200383, 0.323271, 0.150566, 0.151426, 0.163789, 0.162643, 0.137219, 0.061147]"
CCOC(=O)[C@@H](N)C[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,"[-0.377935, 0.129688, -0.307264, 0.55343, -0.535962, 0.076164, -0.69021, -0.22169, 0.151797, -0.215438, 0.042739, -0.193796, 0.046048, -0.189519, 0.046977, -0.188819, -0.210599, -0.216752, 0.115759, 0.118369, 0.119748, 0.068692, 0.063578, 0.068586, 0.294729, 0.295207, 0.083044, 0.080676, 0.076648, 0.076002, 0.043809, 0.069977, 0.069187, 0.042698, 0.069247, 0.068193, 0.041935, 0.06858, 0.067632, 0.076258, 0.073227, 0.077454, 0.071906]"
CCC1CN(C(=O)Nc2cc(F)c(C(F)(F)F)c(F)c2)CCN1,"[-0.321358, -0.124206, 0.133889, -0.077124, -0.236593, 0.616075, -0.555738, -0.445423, 0.342171, -0.35575, 0.36012, -0.136579, -0.422704, 0.813065, -0.259263, -0.25606, -0.251741, 0.359918, -0.13996, -0.37108, -0.036958, 0.003546, -0.457939, 0.101026, 0.100151, 0.096945, 0.079927, 0.07521, 0.043618, 0.073509, 0.078481, 0.312044, 0.169352, 0.163377, 0.086301, 0.073616, 0.060761, 0.060544, 0.244832]"
O=c1n2c3c(cccc3)c3c2-c(n(C)cc3)c(CC)c1=O,"[-0.463176, 0.421723, -0.119945, 0.152108, -0.026586, -0.113419, -0.113533, -0.077348, -0.171822, 0.02609, 0.028478, 0.0906, 0.07862, -0.235196, -0.013702, -0.202515, -0.173123, -0.08733, -0.33064, 0.251325, -0.474967, 0.114528, 0.105634, 0.110721, 0.133891, 0.121444, 0.129843, 0.125945, 0.117252, 0.137642, 0.087158, 0.061736, 0.113604, 0.103492, 0.091465]"
Brc1cnc(N(O)[C@@H](C(=C)C)C)cc1,"[-0.115023, 0.05311, 0.066063, -0.361793, 0.279255, -0.057429, -0.441946, 0.081808, 0.178693, -0.431666, -0.37857, -0.381901, -0.175193, -0.06628, 0.105477, 0.339865, 0.047195, 0.135652, 0.138404, 0.122995, 0.113504, 0.121323, 0.117583, 0.113446, 0.126529, 0.137554, 0.131347]"
Cc1nc(SCc2ncc(Cl)n2C)c(C(N)=O)c(C)c1C,"[-0.402597, 0.270769, -0.396796, 0.177725, -0.076513, -0.213141, 0.275757, -0.433348, -0.111671, 0.109091, -0.085257, -0.038029, -0.210714, -0.211271, 0.629445, -0.715614, -0.572593, 0.145204, -0.375305, -0.016176, -0.355209, 0.129829, 0.129209, 0.129094, 0.143514, 0.130775, 0.134927, 0.115493, 0.120247, 0.115802, 0.347498, 0.363107, 0.131619, 0.129636, 0.127458, 0.120353, 0.11911, 0.118574]"
O=c1c(CCCOCc2ccccc2)c(O)[nH]c2ccccc12,"[-0.547775, 0.384345, -0.269944, -0.111609, -0.155832, 0.053677, -0.256764, 0.012282, 0.058334, -0.152761, -0.092583, -0.105028, -0.094267, -0.140578, 0.433634, -0.505899, -0.375837, 0.220468, -0.210498, -0.070246, -0.12716, -0.078481, -0.127761, 0.092851, 0.070525, 0.087408, 0.088739, 0.053572, 0.063165, 0.086755, 0.06756, 0.108848, 0.104777, 0.104625, 0.106412, 0.11066, 0.347014, 0.325309, 0.123427, 0.105815, 0.104495, 0.108331]"
C=C1CCC[C@@H]2[C@@](C)(CC/C(=C\C(=O)O)CO)[C@H](C)C[C@H](O)[C@@]12C,"[-0.42272, 0.125617, -0.171881, -0.115592, -0.150401, -0.064159, 0.126584, -0.37773, -0.170187, -0.189713, 0.16501, -0.373083, 0.699344, -0.566055, -0.563523, 0.058269, -0.533424, 0.03196, -0.357126, -0.240099, 0.207868, -0.536301, 0.069713, -0.363456, 0.134004, 0.121448, 0.081218, 0.080494, 0.069099, 0.063838, 0.069786, 0.077917, 0.050734, 0.105451, 0.10692, 0.108221, 0.064224, 0.081455, 0.085585, 0.095509, 0.13025, 0.416942, 0.098931, 0.06781, 0.374223, 0.050695, 0.107262, 0.096803, 0.105816, 0.082058, 0.081895, 0.017733, 0.36121, 0.112669, 0.101534, 0.109355]"
S(=O)(=O)([C@H]1[C@H](OCn2c(C=NO)[n+](C)cc2)CCCC1)C,"[1.150414, -0.612927, -0.589116, -0.198374, 0.192342, -0.289134, 0.154186, -0.043385, 0.202709, -0.06748, -0.052996, -0.328944, 0.078289, -0.238479, -0.073021, -0.041313, -0.204695, -0.110786, -0.131856, -0.135412, -0.526302, 0.117284, 0.053184, 0.077324, 0.101039, 0.145163, 0.40468, 0.139224, 0.139923, 0.154943, 0.168001, 0.165068, 0.109394, 0.063385, 0.046733, 0.077876, 0.083175, 0.078007, 0.09268, 0.08381, 0.186095, 0.183042, 0.19625]"
S(C[C@H](N1C(=O)N[C@@H](C(C)C)C1=O)C(=O)N[C@H](C(=O)OC)C)C,"[-0.092231, -0.197429, 0.040702, -0.295607, 0.645842, -0.559348, -0.494684, 0.018339, 0.089654, -0.359665, -0.370217, 0.497859, -0.48352, 0.51225, -0.533483, -0.425798, 0.079664, 0.554674, -0.510263, -0.253267, -0.124234, -0.370373, -0.345852, 0.130776, 0.124627, 0.088054, 0.339419, 0.0934, 0.058675, 0.108796, 0.114955, 0.102329, 0.110274, 0.110021, 0.107606, 0.287332, 0.099816, 0.105245, 0.11222, 0.103041, 0.130852, 0.124964, 0.122486, 0.123955, 0.14668, 0.131463]"
CCC12CCCN3CCC4(c5cccc(O)c5NC4CC1)C23,"[-0.325229, -0.130711, 0.100387, -0.181788, -0.138553, -0.019231, -0.237806, -0.021703, -0.196894, 0.038777, -0.011605, -0.156431, -0.117921, -0.259665, 0.224273, -0.492658, 0.069775, -0.420206, 0.117961, -0.188675, -0.169185, 0.043229, 0.098353, 0.099996, 0.102398, 0.069674, 0.069033, 0.075332, 0.068836, 0.077055, 0.068449, 0.035016, 0.053139, 0.067957, 0.052067, 0.079519, 0.087476, 0.092875, 0.098472, 0.119001, 0.394345, 0.267711, 0.044821, 0.073598, 0.082637, 0.072917, 0.078596, 0.044586]"
Cc1c(C(C)N2CCCNCC2)c2ccccc2n1C,"[-0.380557, 0.159827, -0.174986, 0.158789, -0.386175, -0.23258, -0.024529, -0.173903, 0.021799, -0.459336, 0.010655, -0.04173, -0.021141, -0.139139, -0.141239, -0.117271, -0.199021, 0.094216, -0.036697, -0.214111, 0.124329, 0.121689, 0.121437, 0.037737, 0.115852, 0.113224, 0.107907, 0.037095, 0.062651, 0.08348, 0.075318, 0.059082, 0.04172, 0.238088, 0.03902, 0.046135, 0.072234, 0.05879, 0.099616, 0.097665, 0.098517, 0.10841, 0.121098, 0.102402, 0.113633]"
CCC(N)C(Oc1ccccc1)c1ccccc1F,"[-0.318881, -0.149472, 0.157896, -0.703229, 0.12161, -0.264413, 0.270165, -0.237649, -0.067123, -0.146468, -0.075474, -0.21917, -0.090041, -0.100503, -0.11664, -0.07302, -0.226416, 0.252338, -0.157838, 0.101159, 0.091812, 0.099878, 0.077219, 0.073755, 0.058198, 0.284662, 0.28815, 0.058616, 0.113896, 0.106478, 0.100343, 0.103064, 0.126552, 0.110863, 0.104179, 0.108759, 0.136746]"
C[C@@H](N)CN1CCc2cc(F)c(I)cc21,"[-0.407409, 0.238695, -0.727359, -0.075118, -0.17047, -0.023342, -0.178059, 0.057382, -0.257332, 0.236482, -0.156333, -0.060831, -0.075281, -0.215835, 0.12946, 0.111369, 0.110086, 0.105284, 0.039857, 0.281677, 0.290411, 0.084647, 0.053545, 0.071086, 0.063441, 0.103027, 0.096325, 0.148007, 0.126585]"
Cc1cc(C)n(C(=O)c2ccc(Cl)c(F)c2F)n1,"[-0.390485, 0.291581, -0.355687, 0.225288, -0.397, -0.028639, 0.517293, -0.451446, -0.145299, -0.073474, -0.142541, 0.059156, -0.070613, 0.125388, -0.108659, 0.171547, -0.106344, -0.360209, 0.135295, 0.134101, 0.133963, 0.162501, 0.144684, 0.130536, 0.12708, 0.133044, 0.138941]"
Cc1cc2ccccn2c1C1=NS(=O)(=O)c2ccccc21,"[-0.360913, 0.111707, -0.338286, 0.165875, -0.174924, -0.076099, -0.168009, 0.009362, 0.052548, -0.062775, 0.251816, -0.50974, 1.157372, -0.561039, -0.555579, -0.128108, -0.066916, -0.073519, -0.072917, -0.08948, -0.003963, 0.129859, 0.118733, 0.122755, 0.149643, 0.135543, 0.115297, 0.129104, 0.11848, 0.129991, 0.114561, 0.116343, 0.113283]"
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@@H](N3CC3)C[C@@H]12,"[-0.131642, -0.219095, 0.257149, -0.233736, -0.122797, -0.015959, 0.092172, -0.307168, -0.164339, -0.147351, -0.02483, -0.025724, -0.15319, -0.164138, 0.044563, -0.361037, 0.408755, -0.455021, 0.020024, -0.220179, -0.138988, -0.136508, -0.231376, -0.039732, 0.094372, 0.094977, 0.107724, 0.127197, 0.102525, 0.113703, 0.083908, 0.082267, 0.07496, 0.076173, 0.06442, 0.056893, 0.078358, 0.073175, 0.079329, 0.078591, 0.115861, 0.124334, 0.107346, 0.085412, 0.109048, 0.094996, 0.105531, 0.103518, 0.088464, 0.087443, 0.059621]"
C#CC(NC(=O)OC(C)(C)C)(C(=O)OC)C(F)(F)F,"[-0.277157, -0.047958, 0.02171, -0.498406, 0.746744, -0.554975, -0.361577, 0.457533, -0.425728, -0.440176, -0.439784, 0.542049, -0.478949, -0.220135, -0.122291, 0.714201, -0.223638, -0.221415, -0.220014, 0.248426, 0.32602, 0.123894, 0.122578, 0.123098, 0.127943, 0.128158, 0.123492, 0.127138, 0.128688, 0.127262, 0.11093, 0.11799, 0.114348]"
[S+]1(=O)(O)N(C)C(C(=O)Nc2ncccc2)=C(O)c2c1cccc2,"[1.155346, -0.459328, -0.537919, -0.215968, -0.216783, -0.183832, 0.521203, -0.49847, -0.405742, 0.386419, -0.41909, 0.12044, -0.166244, -0.009473, -0.230167, 0.261517, -0.429293, 0.039077, -0.165285, -0.032517, -0.059312, -0.016432, -0.079055, 0.490861, 0.126246, 0.141324, 0.149675, 0.304647, 0.09196, 0.126758, 0.11774, 0.142209, 0.394536, 0.137249, 0.137975, 0.134614, 0.145114]"
COc1cc(Cl)c(C)c2sc(CCN)nc12,"[-0.128681, -0.185028, 0.216889, -0.297699, 0.110954, -0.117466, 0.040241, -0.357541, -0.047036, -0.040663, 0.224526, -0.216031, 0.085257, -0.69394, -0.360015, 0.05703, 0.098143, 0.099491, 0.101493, 0.148698, 0.121787, 0.121225, 0.123253, 0.109555, 0.114216, 0.068347, 0.032241, 0.285247, 0.285507]"
O=C(OC)[C@H]1C(C)=CC(=NO)C[C@@H]1CCCCC,"[-0.522668, 0.594811, -0.26702, -0.125468, -0.210607, 0.188984, -0.39156, -0.257855, 0.225159, -0.244008, -0.38826, -0.226149, 0.030879, -0.165399, -0.127904, -0.127513, -0.076196, -0.328268, 0.103613, 0.112263, 0.102703, 0.11268, 0.127523, 0.126831, 0.131737, 0.122892, 0.37975, 0.097085, 0.09989, 0.065999, 0.069443, 0.079718, 0.070851, 0.072884, 0.066957, 0.067819, 0.061758, 0.060865, 0.095747, 0.095954, 0.094078]"
CNC(C)c1ccc(-c2cnn(Cc3ccccc3)c2)o1,"[-0.181389, -0.41357, 0.137038, -0.382498, 0.180771, -0.247397, -0.25092, 0.189539, -0.084921, -0.047579, -0.333192, 0.178711, -0.097918, 0.07574, -0.154693, -0.092388, -0.105186, -0.090599, -0.138868, -0.129156, -0.199866, 0.069032, 0.09591, 0.09054, 0.243648, 0.043835, 0.114801, 0.112527, 0.118844, 0.146447, 0.145523, 0.12626, 0.113074, 0.096472, 0.1082, 0.104525, 0.104483, 0.106918, 0.109372, 0.137931]"
CC(=O)Nc1cccc(OC(C)=O)c1NC(C)=O,"[-0.489771, 0.637416, -0.552731, -0.421045, 0.184926, -0.197459, -0.057467, -0.213827, 0.196905, -0.29651, 0.686943, -0.502665, -0.523802, 0.020223, -0.426467, 0.637845, -0.481473, -0.601796, 0.156181, 0.154963, 0.143816, 0.291865, 0.131713, 0.116108, 0.138592, 0.157813, 0.168399, 0.167853, 0.316105, 0.162713, 0.138704, 0.155931]"
Cc1cc(C)c2c(Br)c(C(=O)O)sc2n1,"[-0.409229, 0.352519, -0.280974, 0.213019, -0.386905, -0.100717, 0.076606, -0.03243, -0.19026, 0.666917, -0.550581, -0.538453, 0.076883, 0.170933, -0.406119, 0.132035, 0.134539, 0.133673, 0.133605, 0.127245, 0.125588, 0.125745, 0.426361]"
O=c1c(C(F)(F)F)cccn1Cc1cncnc1,"[-0.541589, 0.480309, -0.305973, 0.797474, -0.239435, -0.264845, -0.263693, 0.021846, -0.206974, 0.059891, -0.058119, -0.074682, -0.008785, 0.081297, -0.365845, 0.250138, -0.3611, 0.105962, 0.125897, 0.136136, 0.114342, 0.103904, 0.119315, 0.100442, 0.085848, 0.108239]"
FC(F)(F)c1c(C(=O)Cc2ncc(C#N)cc2)nn2c1CCCC2,"[-0.236753, 0.806701, -0.266474, -0.260153, -0.335579, 0.056013, 0.473247, -0.431999, -0.33399, 0.301615, -0.362599, 0.085177, -0.004384, 0.276293, -0.44032, -0.047591, -0.173102, -0.327515, 0.147173, 0.157533, -0.188116, -0.119275, -0.151665, -0.05096, 0.138252, 0.152104, 0.102285, 0.129498, 0.140477, 0.107273, 0.111958, 0.080449, 0.088367, 0.087381, 0.097939, 0.100526, 0.090212]"
CCn1c(=O)n(-c2ccccc2)c(=O)c2c1c1cc(OC)ccc1n2C,"[-0.358871, 0.040914, -0.154375, 0.57088, -0.56613, -0.258285, 0.192671, -0.159458, -0.093568, -0.103177, -0.093534, -0.152915, 0.47337, -0.516864, -0.112648, 0.06612, -0.048406, -0.245371, 0.238113, -0.218821, -0.134786, -0.209971, -0.160173, 0.105865, 0.008904, -0.217132, 0.121954, 0.109994, 0.118215, 0.092522, 0.076262, 0.127955, 0.10729, 0.104675, 0.107514, 0.123947, 0.126845, 0.093312, 0.110137, 0.094717, 0.121951, 0.124315, 0.106208, 0.106556, 0.133278]"
O=c1[nH]nc(S(=O)(=O)c2ccccc2)c(=O)[nH]1,"[-0.566366, 0.662935, -0.23179, -0.077013, -0.120779, 1.040194, -0.562371, -0.563303, -0.111595, -0.073738, -0.089842, -0.05693, -0.090632, -0.06875, 0.554625, -0.484198, -0.4579, 0.335192, 0.125584, 0.1182, 0.113606, 0.118475, 0.121363, 0.365032]"
CC(C)(C)NC(NC(=O)c1ccccc1)C(=O)c1ccccc1,"[-0.420654, 0.382207, -0.402777, -0.398715, -0.511904, 0.16968, -0.434703, 0.551552, -0.569026, -0.037431, -0.114029, -0.091553, -0.096813, -0.079529, -0.107269, 0.374976, -0.432284, -0.03112, -0.102236, -0.088838, -0.080839, -0.082697, -0.110856, 0.116353, 0.104395, 0.121319, 0.114306, 0.116158, 0.116919, 0.10271, 0.124595, 0.119294, 0.252684, 0.033229, 0.322494, 0.110464, 0.107939, 0.10511, 0.104908, 0.109134, 0.115492, 0.108469, 0.10334, 0.10787, 0.097676]"
COCn1nc(CN)cc1-c1c(C)cc(C)cc1C,"[-0.130243, -0.253448, 0.110885, 0.06921, -0.381817, 0.157313, 0.023224, -0.692252, -0.333362, 0.115951, -0.109077, 0.136261, -0.381223, -0.239935, 0.173138, -0.376259, -0.242222, 0.132315, -0.377288, 0.103628, 0.085797, 0.079467, 0.09009, 0.069121, 0.077466, 0.074164, 0.286132, 0.285318, 0.15006, 0.124152, 0.111971, 0.120366, 0.113587, 0.11943, 0.117261, 0.118593, 0.113919, 0.124294, 0.119778, 0.114236]"
NS(=O)(=O)c1nc(S(=O)(=O)O)c2nc[nH]c2n1,"[-0.782133, 1.184837, -0.557227, -0.56512, 0.213027, -0.307745, 0.054024, 1.229229, -0.517401, -0.558781, -0.588259, 0.061476, -0.398992, 0.249629, -0.303671, 0.344183, -0.385571, 0.347011, 0.369969, 0.428161, 0.131722, 0.351633]"
Cc1ncc2c(c1-c1noc(C3=CCC(=O)N=C3)n1)CCNC2,"[-0.405141, 0.297595, -0.389449, 0.056434, -0.015867, 0.096109, -0.147015, 0.326524, -0.258366, -0.091605, 0.369195, -0.102055, 0.043439, -0.296297, 0.607751, -0.505242, -0.435469, 0.207812, -0.472774, -0.196346, 0.021099, -0.430169, -0.009411, 0.129914, 0.133158, 0.130558, 0.091044, 0.121044, 0.165506, 0.162911, 0.1009, 0.102383, 0.097489, 0.073147, 0.04102, 0.250311, 0.052304, 0.07756]"
C=Cc1cccc(CN2CCC[C@@H](CNC(=O)C3(N)CCC3)C2)c1,"[-0.324437, -0.074459, 0.102836, -0.15294, -0.092131, -0.142889, 0.093261, -0.079537, -0.204841, -0.018128, -0.142686, -0.146106, -0.01395, -0.007728, -0.402889, 0.496274, -0.568363, 0.206946, -0.728868, -0.217448, -0.121275, -0.198962, -0.065268, -0.204813, 0.133601, 0.13421, 0.100616, 0.10471, 0.104672, 0.106354, 0.055207, 0.078462, 0.048014, 0.051161, 0.081173, 0.070963, 0.071893, 0.070645, 0.059264, 0.08082, 0.068844, 0.275818, 0.296515, 0.297288, 0.086898, 0.083572, 0.070411, 0.074399, 0.091124, 0.085798, 0.044037, 0.074459, 0.107472]"
CCn1c2cc(C)oc2c2cnn(Cn3nnc4ccccc34)c(=O)c12,"[-0.35575, 0.01905, 0.017236, 0.060431, -0.35603, 0.318188, -0.413595, -0.185542, 0.082007, -0.099581, 0.032278, -0.250451, -0.007139, 0.025232, 0.033094, -0.096664, -0.260991, 0.104426, -0.132892, -0.113413, -0.079481, -0.161638, 0.078442, 0.40111, -0.543271, -0.043701, 0.109239, 0.117107, 0.119599, 0.079323, 0.099919, 0.169577, 0.146994, 0.13784, 0.139175, 0.112475, 0.121307, 0.113657, 0.126624, 0.110324, 0.109387, 0.116094]"
COC(=O)c1ccc(Cl)c(N(C)c2ncccc2N)c1,"[-0.125974, -0.250964, 0.569416, -0.529461, -0.05603, -0.105033, -0.146031, 0.079268, -0.094302, 0.131274, -0.179106, -0.209479, 0.193288, -0.371119, 0.046616, -0.133479, -0.170995, 0.192834, -0.647861, -0.174152, 0.11024, 0.103586, 0.10234, 0.118046, 0.132546, 0.111439, 0.115342, 0.102621, 0.081287, 0.11402, 0.126396, 0.325829, 0.312925, 0.124672]"
Clc1cc2nc(N(C)C)c3nnc(CC)n3c2cc1,"[-0.135206, 0.161191, -0.235418, 0.189843, -0.458069, 0.263999, -0.018964, -0.22207, -0.221342, 0.14253, -0.259681, -0.29049, 0.26807, -0.151348, -0.308226, -0.075504, 0.089946, -0.143512, -0.173919, 0.144912, 0.117776, 0.103733, 0.103581, 0.113304, 0.104182, 0.110123, 0.104189, 0.104114, 0.109603, 0.107065, 0.107639, 0.113666, 0.13428]"
O=S(=O)(NC1CCCC1)C1CN(S(=O)(=O)c2ccccn2)C1,"[-0.57835, 1.188711, -0.593561, -0.592571, 0.194144, -0.194884, -0.11433, -0.112838, -0.176793, -0.179553, -0.005134, -0.320419, 1.089049, -0.55242, -0.571173, 0.050545, -0.125684, -0.025571, -0.127141, 0.104956, -0.309369, -0.008601, 0.308339, 0.056053, 0.080469, 0.083302, 0.066136, 0.064535, 0.063911, 0.064558, 0.077006, 0.079818, 0.134362, 0.095554, 0.100375, 0.139658, 0.123141, 0.127362, 0.098707, 0.0969, 0.1008]"
Nc1nc(Cl)c(Br)cc1I,"[-0.644373, 0.441821, -0.430728, 0.269382, -0.101798, -0.028047, -0.091284, -0.07542, -0.112629, -0.048458, 0.352829, 0.328006, 0.1407]"
O=c1nc[nH]c(O)c1C(c1cccs1)c1c(O)[nH]cnc1=O,"[-0.550369, 0.541403, -0.487877, 0.282819, -0.378084, 0.454819, -0.469059, -0.282622, 0.047552, 0.037827, -0.177695, -0.117374, -0.203233, 0.027076, -0.272133, 0.451411, -0.468338, -0.380438, 0.279035, -0.499233, 0.533117, -0.547447, 0.102881, 0.327072, 0.413147, 0.105245, 0.128156, 0.118139, 0.144953, 0.410555, 0.327035, 0.101659]"
CCCN1C(Cl)=Nc2ccccc2S1(=O)=O,"[-0.320044, -0.108703, -0.003415, -0.29042, 0.425597, -0.087002, -0.512137, 0.273053, -0.153355, -0.056167, -0.103178, -0.062954, -0.206765, 1.160996, -0.552851, -0.549563, 0.108966, 0.103783, 0.103608, 0.087317, 0.072166, 0.088911, 0.094246, 0.131307, 0.116337, 0.118549, 0.121719]"
n1c(N2CCN(N3CCCCC3)CC2)c2[nH]c3c(c2cc1)cccc3,"[-0.39735, 0.241892, -0.222167, -0.036864, -0.079598, -0.132644, -0.132631, -0.049867, -0.145191, -0.120232, -0.142218, -0.055504, -0.074782, -0.041247, 0.054904, -0.331247, 0.193084, -0.040005, 0.008525, -0.196421, 0.058416, -0.113327, -0.138114, -0.083962, -0.204816, 0.086816, 0.05788, 0.056264, 0.082647, 0.047244, 0.066499, 0.07371, 0.072043, 0.06836, 0.06587, 0.073068, 0.073109, 0.07104, 0.050575, 0.079117, 0.053892, 0.07744, 0.066464, 0.311309, 0.121582, 0.082298, 0.111646, 0.104687, 0.104242, 0.123561]"
O=c1[nH]cnc2n(O[C@H]3O[C@@H](CO)OC3)cnc12,"[-0.541317, 0.524548, -0.384999, 0.278415, -0.443388, 0.20782, 0.097979, -0.213608, 0.298518, -0.347766, 0.317435, 0.004049, -0.533505, -0.320752, -0.020046, 0.088906, -0.36068, -0.069235, 0.343128, 0.09974, 0.06926, 0.051774, 0.086618, 0.063537, 0.373389, 0.097049, 0.09498, 0.138151]"
Cn1cccc1Cc1nnc(SCC(=O)NCC2CCCO2)n1C,"[-0.222142, 0.025154, -0.122063, -0.209198, -0.263626, 0.111782, -0.247053, 0.273645, -0.323912, -0.250945, 0.146795, -0.036704, -0.267331, 0.566819, -0.610639, -0.40337, -0.059827, 0.182054, -0.189529, -0.15288, 0.069602, -0.328199, -0.027078, -0.218002, 0.106689, 0.113293, 0.13017, 0.114358, 0.125942, 0.134342, 0.132138, 0.117626, 0.136662, 0.145115, 0.308019, 0.079879, 0.070432, 0.043297, 0.091731, 0.083603, 0.080142, 0.079928, 0.059874, 0.044885, 0.120443, 0.118991, 0.11909]"
CCS(=O)(=O)N1CCNCC1c1nc(-c2ccccc2)no1,"[-0.305804, -0.256268, 1.140747, -0.567929, -0.560317, -0.339093, -0.037395, -0.003802, -0.421356, -0.036939, 0.02579, 0.366718, -0.489493, 0.300566, 0.025894, -0.113064, -0.095118, -0.087216, -0.093602, -0.107971, -0.277697, -0.085463, 0.127079, 0.118958, 0.11824, 0.143874, 0.144088, 0.103401, 0.066796, 0.062556, 0.070889, 0.240489, 0.090955, 0.102341, 0.083892, 0.111643, 0.109795, 0.105617, 0.106493, 0.111705]"
O=C(O)c1nonc1CN1CCNCC1C(=O)O,"[-0.487146, 0.645637, -0.511037, -0.053789, -0.173596, 0.102937, -0.202151, 0.180475, -0.091168, -0.186968, -0.054682, -0.02354, -0.426152, -0.028257, -0.042368, 0.648694, -0.57175, -0.529299, 0.41841, 0.085034, 0.107875, 0.075223, 0.076403, 0.079396, 0.0499, 0.25511, 0.082461, 0.049248, 0.103722, 0.421377]"
N#CC(C(=O)c1cccs1)c1cc(F)cc(F)c1,"[-0.440406, 0.320321, -0.156072, 0.431918, -0.428723, -0.139762, -0.083229, -0.117014, -0.147208, 0.113992, 0.137313, -0.302743, 0.353034, -0.150327, -0.356517, 0.348579, -0.152089, -0.310099, 0.149811, 0.14138, 0.138092, 0.160459, 0.15509, 0.179676, 0.154524]"
Oc1[nH]c2ccc(Br)cc2c1N=Nc1nnn[nH]1,"[-0.44785, 0.438995, -0.386171, 0.171346, -0.168866, -0.140442, 0.105747, -0.134534, -0.153446, -0.017003, -0.063662, -0.115032, -0.236183, 0.376188, -0.33797, -0.086813, -0.105831, -0.212015, 0.433179, 0.357375, 0.135337, 0.12599, 0.123944, 0.337715]"
Cn1c(=O)c2c(nc(SC3Nc4ccccc4N3)n2C)n(C)c1=O,"[-0.200069, -0.187108, 0.467373, -0.54459, -0.181775, 0.260406, -0.493053, 0.234659, -0.197222, 0.288302, -0.411483, 0.139777, -0.195032, -0.123028, -0.111398, -0.202699, 0.148103, -0.420944, 0.055312, -0.226703, -0.124394, -0.193396, 0.562409, -0.577295, 0.112883, 0.120069, 0.12199, 0.076806, 0.315033, 0.125614, 0.103372, 0.101081, 0.123757, 0.306663, 0.111254, 0.138942, 0.120035, 0.12053, 0.123515, 0.112304]"
NC/C=C(/F)COc1ccc(Oc2ccccc2)cc1,"[-0.689514, 0.099428, -0.304339, 0.23328, -0.162569, -0.027533, -0.242903, 0.247087, -0.188948, -0.180556, 0.227934, -0.257182, 0.270584, -0.218601, -0.075676, -0.141797, -0.06922, -0.232941, -0.172914, -0.217559, 0.278403, 0.288343, 0.061732, 0.06839, 0.137016, 0.089169, 0.092892, 0.134542, 0.136001, 0.13001, 0.105174, 0.102657, 0.106054, 0.121075, 0.130562, 0.121919]"
CC(=O)N(C)CC#CCN1CCC(OS(C)(=O)=O)C1,"[-0.46956, 0.568547, -0.588114, -0.148349, -0.227453, 0.027089, -0.135737, -0.117944, 0.016029, -0.202918, -0.020228, -0.19363, 0.238285, -0.418659, 1.30772, -0.537915, -0.606335, -0.612612, -0.112139, 0.143918, 0.15007, 0.146364, 0.116233, 0.110034, 0.095584, 0.091536, 0.107936, 0.067006, 0.095754, 0.061972, 0.052506, 0.093259, 0.104589, 0.04923, 0.196335, 0.204825, 0.197472, 0.076008, 0.073291]"
S(=O)(=O)(N)c1ccc(-[n+]2c(C)c(C)c(C)cc2C)cc1,"[1.221546, -0.572575, -0.572928, -0.80392, -0.101177, -0.052296, -0.147538, 0.15601, -0.048919, 0.240208, -0.418433, 0.011529, -0.360506, 0.205849, -0.386651, -0.252094, 0.291118, -0.420362, -0.150652, -0.05501, 0.36308, 0.369795, 0.137342, 0.143831, 0.142384, 0.160763, 0.160455, 0.13365, 0.133743, 0.138483, 0.145514, 0.140535, 0.147399, 0.154574, 0.157737, 0.151674, 0.150085, 0.147698, 0.138062]"
CCOC(=O)c1cc(C(O)(C(F)(F)F)C(F)(F)F)c(N)o1,"[-0.363827, 0.126275, -0.284459, 0.524784, -0.552601, 0.018578, -0.164251, -0.24452, -0.001856, -0.493994, 0.716989, -0.229459, -0.220013, -0.230723, 0.709975, -0.231715, -0.222118, -0.226021, 0.457695, -0.650518, -0.19485, 0.114166, 0.115178, 0.11473, 0.066298, 0.0676, 0.160437, 0.402627, 0.365666, 0.349929]"
s1c(NC(=O)c2c(=O)c3c([nH]c2C(O)C)cccc3)ncc1,"[0.037278, 0.330546, -0.408028, 0.552659, -0.520253, -0.323646, 0.403553, -0.510026, -0.108155, 0.210646, -0.29279, 0.233446, 0.228608, -0.560636, -0.408038, -0.19206, -0.056947, -0.109955, -0.074701, -0.432931, 0.042595, -0.264569, 0.318518, 0.312195, 0.083329, 0.383441, 0.118629, 0.130034, 0.140343, 0.129273, 0.109744, 0.11424, 0.115444, 0.109575, 0.158638]"
CCOC(=O)C1(C#N)C2(CCCCC2)C1(C#N)C(=O)OCC,"[-0.38002, 0.129459, -0.274755, 0.581258, -0.482124, -0.107119, 0.28254, -0.40001, 0.134115, -0.18228, -0.112124, -0.124428, -0.111449, -0.184654, -0.100511, 0.284303, -0.398372, 0.572853, -0.490278, -0.263415, 0.123558, -0.363117, 0.118223, 0.121465, 0.127388, 0.06879, 0.079659, 0.101994, 0.091978, 0.083351, 0.073667, 0.068788, 0.069946, 0.082673, 0.074316, 0.103398, 0.093813, 0.075073, 0.074178, 0.119535, 0.118312, 0.120022]"
Cc1cc(C(=N)N)nc2c(Cl)cc(Cl)c(Cl)c12,"[-0.38614, 0.196891, -0.225269, 0.170266, 0.467438, -0.745541, -0.667361, -0.361286, 0.156215, 0.101698, -0.094994, -0.190592, 0.098646, -0.086614, 0.046758, -0.066009, -0.054683, 0.130349, 0.129863, 0.126119, 0.133682, 0.306762, 0.333684, 0.326293, 0.153827]"
Cc1nc2cc3c(cc2n1CC(C)(C)O)OCCO3,"[-0.423088, 0.363616, -0.520413, 0.141722, -0.263752, 0.13039, 0.141152, -0.284762, 0.082412, -0.107637, -0.120669, 0.412002, -0.416479, -0.445254, -0.597038, -0.242385, 0.01602, 0.016662, -0.247319, 0.151387, 0.138252, 0.132847, 0.147696, 0.138464, 0.100253, 0.09249, 0.118088, 0.12389, 0.123384, 0.132724, 0.129417, 0.116684, 0.386282, 0.075434, 0.091662, 0.073022, 0.092843]"
CC(=O)c1cc2ccc3c(c2oc1=O)CN(C(C)c1ccccc1)CO3,"[-0.469984, 0.539856, -0.506914, -0.25625, 0.010096, -0.065566, -0.079842, -0.231442, 0.272914, -0.166263, 0.236812, -0.243353, 0.577517, -0.515032, -0.036861, -0.247919, 0.125432, -0.393066, 0.042502, -0.140701, -0.098214, -0.104391, -0.095121, -0.143066, 0.138953, -0.254575, 0.134147, 0.151993, 0.152934, 0.127257, 0.123585, 0.141602, 0.085363, 0.101455, 0.060089, 0.11491, 0.113313, 0.120459, 0.1076, 0.103456, 0.103718, 0.105398, 0.106758, 0.070715, 0.079729]"
C=CC[C@]1(C(=O)O)CCCN(C(=O)CC2CCC2)C1,"[-0.340432, -0.014757, -0.176396, -0.002668, 0.642738, -0.54443, -0.541762, -0.170012, -0.146485, -0.025924, -0.184602, 0.520679, -0.555696, -0.295396, 0.058905, -0.167997, -0.129985, -0.172784, -0.067828, 0.135388, 0.129826, 0.091367, 0.097521, 0.091724, 0.420466, 0.078086, 0.08829, 0.079344, 0.076064, 0.068655, 0.076133, 0.118182, 0.099273, 0.055536, 0.07432, 0.073095, 0.067896, 0.070797, 0.072414, 0.078645, 0.078821, 0.09299]"
Cc1ncc(COP(=O)(O)O)c(C2NC(C(=O)O)CS2)c1O,"[-0.404884, 0.196336, -0.389905, 0.020055, -0.000149, 0.068218, -0.45368, 1.544107, -0.860127, -0.710466, -0.683214, -0.075652, 0.146972, -0.46185, 0.024701, 0.648627, -0.546303, -0.53872, -0.177914, -0.20306, 0.177299, -0.469742, 0.131818, 0.138854, 0.13416, 0.094875, 0.090399, 0.090324, 0.474532, 0.465079, 0.073121, 0.264455, 0.107255, 0.427202, 0.128002, 0.109226, 0.420052]"
O=C1N=C(NC2CCCCC2)C2(CCN(Cc3ccccc3)CC2)N1,"[-0.620079, 0.701431, -0.634612, 0.368328, -0.352307, 0.158454, -0.185476, -0.116085, -0.123542, -0.11814, -0.191999, 0.210122, -0.230734, -0.020092, -0.213189, -0.073818, 0.084533, -0.152548, -0.093239, -0.110148, -0.095337, -0.139552, -0.020421, -0.214502, -0.547846, 0.30759, 0.039201, 0.086085, 0.081597, 0.073507, 0.069611, 0.053758, 0.073438, 0.073069, 0.06041, 0.084325, 0.085767, 0.110848, 0.088844, 0.082564, 0.061657, 0.050093, 0.081547, 0.098284, 0.102707, 0.102639, 0.104737, 0.105309, 0.042731, 0.066047, 0.1077, 0.108422, 0.328313]"
s1c2nc3c(c(N)c2c2c1CCC2)C(=O)C(C)CC3,"[-0.001946, 0.175087, -0.449137, 0.284207, -0.288243, 0.333157, -0.59646, -0.165814, 0.012499, -0.01916, -0.145499, -0.101754, -0.151516, 0.433226, -0.483417, -0.03572, -0.349072, -0.146658, -0.201509, 0.32919, 0.320085, 0.086902, 0.08631, 0.074776, 0.074703, 0.081795, 0.081612, 0.084089, 0.107547, 0.101364, 0.106596, 0.082663, 0.081048, 0.100189, 0.098861]"
C[C@]12CN3CCN(C[C@H](C3)C1=NN=Cc1cccc([N+](=O)[O-])c1)C2,"[-0.379786, 0.085905, -0.072806, -0.204105, -0.055104, -0.057691, -0.200578, -0.049979, -0.094727, -0.05146, 0.176439, -0.252949, -0.150674, 0.028413, 0.077538, -0.099873, -0.07014, -0.119987, 0.06231, 0.581928, -0.391463, -0.394993, -0.154822, -0.075066, 0.10719, 0.112919, 0.114845, 0.083125, 0.06798, 0.061494, 0.060609, 0.061638, 0.061846, 0.067641, 0.079136, 0.08434, 0.080326, 0.06397, 0.094109, 0.116954, 0.120065, 0.133317, 0.137908, 0.081166, 0.073092]"
COc1c(C)nc(N=C(N)NCCc2ccccc2)nc1C,"[-0.134947, -0.224248, -0.002339, 0.27706, -0.392102, -0.501427, 0.553789, -0.638314, 0.623516, -0.693026, -0.424413, 0.044078, -0.202675, 0.109466, -0.16789, -0.094967, -0.112682, -0.091766, -0.154326, -0.491583, 0.266075, -0.395297, 0.088719, 0.105778, 0.089403, 0.133443, 0.126353, 0.129151, 0.31351, 0.338385, 0.284544, 0.068893, 0.065984, 0.091845, 0.102502, 0.102845, 0.102662, 0.101643, 0.103323, 0.109865, 0.132264, 0.125983, 0.130926]"
Cc1nccn1C(c1cccc(Cl)c1)C(C)N,"[-0.412919, 0.331525, -0.477042, -0.057755, -0.137736, -0.058142, 0.025551, 0.077553, -0.142253, -0.057357, -0.17011, 0.171282, -0.143922, -0.21372, 0.216724, -0.40562, -0.713806, 0.129358, 0.128502, 0.149928, 0.115387, 0.121549, 0.075802, 0.103223, 0.111715, 0.12822, 0.126276, 0.049074, 0.118256, 0.109123, 0.115545, 0.290691, 0.295099]"
CC(N)C(=O)c1cc2cccc(Br)c2s1,"[-0.370484, 0.140139, -0.699991, 0.392845, -0.460401, -0.092366, -0.133059, 0.071887, -0.124751, -0.085436, -0.12459, 0.06916, -0.10052, -0.030468, 0.0305, 0.122486, 0.109453, 0.123324, 0.064512, 0.288941, 0.291059, 0.147549, 0.123566, 0.117191, 0.129455]"
CN(Cc1cc(Cl)cn1C)C(=O)NC1CCC(N(C)C)C1,"[-0.209983, -0.24593, -0.066284, 0.105421, -0.322599, 0.07625, -0.12936, -0.206632, 0.062966, -0.229596, 0.626451, -0.570094, -0.499137, 0.20599, -0.181706, -0.171415, 0.131662, -0.1606, -0.230756, -0.230478, -0.259411, 0.104226, 0.099797, 0.089986, 0.095299, 0.070157, 0.151703, 0.138768, 0.129681, 0.11054, 0.112995, 0.307235, 0.044973, 0.068528, 0.087033, 0.084148, 0.076262, 0.019284, 0.094946, 0.072743, 0.097082, 0.094833, 0.075746, 0.099025, 0.094937, 0.085317]"
CCCn1nnc(NCc2cccc(Cl)c2)n1,"[-0.325299, -0.093962, -0.069291, 0.256174, -0.140564, -0.349781, 0.420061, -0.401832, -0.006781, 0.098116, -0.153676, -0.066702, -0.168429, 0.164503, -0.141546, -0.219316, -0.435931, 0.103949, 0.104496, 0.108106, 0.080273, 0.080058, 0.106445, 0.102547, 0.29779, 0.074325, 0.090098, 0.113124, 0.113132, 0.126696, 0.133219]"
COc1nc(C)nc2onc(-c3ccc(C)s3)c12,"[-0.122901, -0.192713, 0.459276, -0.525065, 0.521167, -0.434949, -0.50366, 0.394183, -0.087297, -0.2369, 0.188407, -0.05248, -0.119443, -0.197904, 0.105141, -0.361728, 0.035847, -0.283092, 0.107142, 0.107108, 0.113007, 0.147672, 0.140443, 0.143083, 0.130091, 0.135207, 0.136082, 0.126976, 0.1273]"
O=C(Cc1nnn(C(F)(F)F)n1)c1ccc(Br)cc1,"[-0.451957, 0.478702, -0.331873, 0.334509, -0.248662, -0.050961, 0.020659, 0.863895, -0.234011, -0.217718, -0.226719, -0.286258, -0.049011, -0.06675, -0.135069, 0.128602, -0.121954, -0.134671, -0.082091, 0.156045, 0.157244, 0.121455, 0.131995, 0.130116, 0.114484]"
CC(C)(CN1CCCNCC1)c1c(F)cccc1Cl,"[-0.388279, 0.213911, -0.383752, -0.098241, -0.189591, -0.024916, -0.184081, 0.007848, -0.448164, -0.002821, -0.043028, -0.129675, 0.267702, -0.141391, -0.238989, -0.051492, -0.192002, 0.128592, -0.098388, 0.111905, 0.095145, 0.113422, 0.099798, 0.110808, 0.107537, 0.072217, 0.036471, 0.062571, 0.05168, 0.083324, 0.074765, 0.060127, 0.055559, 0.238586, 0.060445, 0.075079, 0.054177, 0.051711, 0.138847, 0.117645, 0.12494]"
Cc1ncsc1C(=O)c1ccc(S(C)(=O)=O)o1,"[-0.396642, 0.315624, -0.353435, 0.044361, 0.073837, -0.215447, 0.391809, -0.428181, 0.11916, -0.186342, -0.151428, 0.014546, 1.12992, -0.522494, -0.583591, -0.581982, -0.133623, 0.13598, 0.14079, 0.142094, 0.147301, 0.160019, 0.169955, 0.185926, 0.186398, 0.195445]"
O=C1NC(CC2=c3ccccc3=NC2)C(=O)N1c1cccc(Cl)c1,"[-0.553501, 0.648118, -0.476367, 0.064212, -0.202256, 0.076476, -0.05503, -0.118595, -0.102156, -0.065869, -0.167468, 0.236607, -0.434264, -0.081606, 0.494389, -0.468189, -0.279288, 0.231059, -0.187389, -0.055366, -0.174842, 0.174161, -0.135566, -0.240801, 0.338956, 0.095168, 0.113268, 0.105088, 0.10387, 0.108418, 0.110355, 0.120509, 0.130371, 0.124987, 0.130186, 0.116612, 0.130123, 0.145621]"
O=c1n(CC#CCO)c(=O)cc(Nc2cc(CC)c(C)cc2)[nH]1,"[-0.587646, 0.647926, -0.250029, 0.041332, -0.105231, -0.164446, 0.170722, -0.551209, 0.548075, -0.549856, -0.513679, 0.451284, -0.404794, 0.222932, -0.25945, 0.068876, -0.114063, -0.321832, 0.091198, -0.369566, -0.144167, -0.190318, -0.465701, 0.108948, 0.124026, 0.085651, 0.065395, 0.373394, 0.164116, 0.310944, 0.123588, 0.078698, 0.080635, 0.101494, 0.103162, 0.101485, 0.116469, 0.119861, 0.115355, 0.111332, 0.124868, 0.340217]"
CCCNc1c(N2CCCC(C(=O)OCC)C2)c(=O)c1=O,"[-0.325971, -0.106224, 0.013498, -0.262787, 0.065436, -0.023861, -0.1468, -0.028816, -0.138141, -0.131001, -0.135565, 0.592559, -0.536116, -0.299035, 0.124717, -0.366965, -0.039968, 0.240925, -0.452035, 0.26238, -0.411794, 0.099255, 0.104659, 0.106466, 0.075485, 0.069514, 0.088321, 0.073431, 0.286747, 0.075499, 0.064429, 0.080343, 0.086133, 0.080566, 0.084996, 0.095087, 0.065219, 0.066417, 0.117032, 0.115851, 0.115309, 0.074523, 0.080283]"
S=C1N(c2ccccc2)C(c2ccccc2)C(=O)N1,"[-0.488772, 0.372992, -0.179974, 0.17721, -0.158883, -0.073168, -0.101135, -0.080352, -0.164653, -0.028445, 0.047685, -0.125422, -0.085109, -0.09136, -0.088304, -0.130313, 0.549665, -0.496489, -0.435789, 0.118773, 0.107885, 0.106889, 0.105998, 0.123778, 0.111962, 0.108548, 0.108524, 0.107219, 0.108445, 0.109219, 0.363375]"
C(=Cn1nnc2ccccc12)Cn1nnc2ccccc12,"[-0.166222, -0.024965, 0.097422, -0.095462, -0.250085, 0.1055, -0.129944, -0.10292, -0.076006, -0.161849, 0.066159, -0.034781, 0.080125, -0.125692, -0.274055, 0.107993, -0.131052, -0.10999, -0.081044, -0.164151, 0.066286, 0.116969, 0.123596, 0.131277, 0.112025, 0.111022, 0.123936, 0.102777, 0.10937, 0.1281, 0.110826, 0.111584, 0.123251]"
COCC(C)C1CCN(Cc2cc(F)c(O)c(OC)c2)CC1,"[-0.138508, -0.225498, 0.028136, 0.017223, -0.3593, 0.01378, -0.187452, -0.026019, -0.224779, -0.065889, 0.115972, -0.292936, 0.200688, -0.139319, 0.08134, -0.458581, 0.154051, -0.21009, -0.123165, -0.304656, -0.011087, -0.176022, 0.074822, 0.075209, 0.097602, 0.039194, 0.041952, 0.046549, 0.101521, 0.104344, 0.103209, 0.038493, 0.078853, 0.074164, 0.049945, 0.066849, 0.073196, 0.055066, 0.13794, 0.394602, 0.109914, 0.099634, 0.100757, 0.117218, 0.051302, 0.043791, 0.079749, 0.076237]"
BrC1C(C)(C)CC(C23OOC(CO)(C=C2)CC3)CC1,"[-0.22761, 0.05135, 0.201426, -0.383669, -0.391076, -0.198077, -0.035691, 0.2327, -0.18599, -0.208653, 0.223644, 0.045604, -0.530644, -0.174531, -0.174682, -0.201168, -0.201439, -0.147309, -0.161972, 0.082809, 0.105051, 0.117453, 0.111529, 0.105616, 0.11419, 0.111442, 0.082028, 0.086171, 0.069376, 0.06171, 0.089276, 0.371023, 0.124912, 0.124182, 0.097074, 0.091531, 0.091662, 0.095184, 0.074174, 0.08671, 0.085957, 0.088729]"
Nc1cc(SCC2CCCC2)cc(S(N)(=O)=O)c1,"[-0.660407, 0.331173, -0.266733, 0.098935, -0.097612, -0.182896, 0.050321, -0.157282, -0.115377, -0.113116, -0.161147, -0.193032, -0.073685, 1.239296, -0.814019, -0.596991, -0.59217, -0.248083, 0.329272, 0.328606, 0.125682, 0.099013, 0.10023, 0.057822, 0.07368, 0.073321, 0.062805, 0.062675, 0.062505, 0.063195, 0.072507, 0.070638, 0.125214, 0.35657, 0.355183, 0.133908]"
COc1ccc(COC2(CN)CCCC(C)C2)cc1,"[-0.130327, -0.222549, 0.257305, -0.219101, -0.128387, 0.028798, 0.029396, -0.326255, 0.261002, -0.012231, -0.678128, -0.216678, -0.113643, -0.160433, 0.098211, -0.363005, -0.253956, -0.103188, -0.245833, 0.094309, 0.107941, 0.093958, 0.125179, 0.105619, 0.066535, 0.056089, 0.070818, 0.060513, 0.28071, 0.270244, 0.082145, 0.07797, 0.066687, 0.070913, 0.067584, 0.069592, 0.040916, 0.09737, 0.104699, 0.099959, 0.077855, 0.084253, 0.109203, 0.117942]"
CCCNC(=O)C(CC)n1nc(CC)n2c(cc3oc(C)cc23)c1=O,"[-0.325141, -0.10709, 0.030946, -0.435405, 0.511452, -0.542933, -0.025926, -0.116853, -0.321326, -0.005527, -0.306951, 0.288227, -0.157606, -0.317212, -0.060749, -0.003342, -0.270484, 0.144194, -0.190615, 0.310609, -0.411913, -0.355882, 0.060647, 0.404185, -0.535776, 0.097709, 0.101718, 0.100366, 0.075198, 0.066563, 0.064204, 0.0819, 0.302177, 0.092898, 0.080965, 0.080754, 0.103144, 0.103996, 0.104895, 0.110357, 0.097886, 0.10222, 0.110606, 0.111142, 0.166742, 0.137886, 0.146312, 0.136359, 0.164476]"
CC1(c2ccc(Cl)s2)OC(C(=O)O)=CC1=O,"[-0.402346, 0.217218, -0.054448, -0.140408, -0.178748, 0.047019, -0.064514, 0.067978, -0.236084, 0.183491, 0.617824, -0.502973, -0.522437, -0.330896, 0.408684, -0.436624, 0.140135, 0.136506, 0.143013, 0.140535, 0.146673, 0.436402, 0.183999]"
CC(C)(C)OC(=O)N1CCCCC1CCOc1ncccc1C#N,"[-0.436655, 0.450336, -0.437128, -0.419807, -0.357614, 0.667438, -0.600644, -0.269294, -0.003267, -0.14724, -0.115773, -0.179991, 0.140506, -0.216187, 0.075376, -0.230616, 0.392079, -0.418768, 0.144057, -0.188065, -0.028175, -0.10598, 0.29693, -0.438813, 0.125933, 0.125034, 0.119393, 0.12019, 0.122053, 0.125692, 0.119695, 0.119391, 0.11871, 0.074275, 0.058975, 0.072885, 0.082255, 0.070599, 0.065741, 0.085964, 0.07564, 0.051831, 0.097074, 0.094642, 0.073842, 0.075449, 0.094464, 0.13054, 0.127029]"
O=C1N(C(=O)C)N(C)CC1NC(=O)Cc1ccccc1,"[-0.443157, 0.465952, -0.188319, 0.603166, -0.514509, -0.481785, -0.061544, -0.265662, -0.11658, 0.023711, -0.441843, 0.589383, -0.579426, -0.307824, 0.104688, -0.124614, -0.070499, -0.114232, -0.098294, -0.167611, 0.159087, 0.158623, 0.140771, 0.097244, 0.120204, 0.11308, 0.114468, 0.093373, 0.089824, 0.316295, 0.134511, 0.126144, 0.108469, 0.106316, 0.103772, 0.101067, 0.105752]"
COc1cc(C)c(Cl)c(C)c1-c1cc(N)no1,"[-0.132273, -0.191232, 0.244936, -0.307613, 0.143378, -0.369164, -0.007717, -0.115207, 0.111437, -0.376236, -0.158786, 0.241009, -0.3897, 0.398197, -0.672353, -0.387546, -0.070606, 0.099904, 0.098541, 0.110504, 0.127018, 0.12702, 0.12123, 0.122292, 0.128719, 0.116857, 0.130436, 0.176505, 0.344226, 0.336224]"
COc1ccc(-n2nnc(C#N)c2C(C)(C)C)cc1OC,"[-0.138466, -0.180234, 0.147941, -0.200741, -0.158758, 0.126821, 0.072835, -0.11665, -0.222483, 0.006738, 0.287608, -0.433025, 0.068281, 0.234178, -0.385957, -0.392967, -0.380736, -0.264309, 0.17391, -0.188174, -0.130088, 0.100793, 0.101849, 0.113897, 0.128439, 0.130783, 0.122809, 0.104226, 0.117547, 0.119808, 0.118905, 0.125477, 0.123239, 0.108039, 0.117497, 0.152077, 0.095635, 0.098062, 0.095193]"
s1c(N)c2c(NCCO)nc3ncnc(N)c3c2c1,"[0.052115, 0.240153, -0.614123, -0.234907, 0.41037, -0.403158, -0.030407, 0.098774, -0.556482, -0.491529, 0.392969, -0.490293, 0.279397, -0.513368, 0.460987, -0.633754, -0.223261, 0.101599, -0.313746, 0.322018, 0.347919, 0.278623, 0.086632, 0.062036, 0.039209, 0.06751, 0.379864, 0.075854, 0.320971, 0.343482, 0.144547]"
NC(=O)C1=C(Nc2ccc(Cl)cc2)Oc2ccccc2C1,"[-0.707375, 0.602435, -0.625094, -0.335482, 0.405228, -0.397765, 0.227738, -0.161878, -0.147867, 0.137874, -0.154647, -0.149006, -0.172112, -0.221606, 0.211088, -0.201481, -0.083554, -0.118857, -0.128455, 0.006004, -0.12809, 0.332789, 0.357241, 0.311643, 0.124408, 0.126641, 0.127838, 0.1329, 0.136233, 0.107492, 0.10561, 0.111926, 0.08451, 0.083672]"
CC(C)(C)n1ncc(Br)c1C(=O)NC1CC1,"[-0.420004, 0.342634, -0.411311, -0.418934, 0.115068, -0.260026, -0.07618, -0.038708, -0.070248, -0.066777, 0.518257, -0.533443, -0.422522, 0.149061, -0.25548, -0.256452, 0.121398, 0.12998, 0.124967, 0.119517, 0.128882, 0.11687, 0.123054, 0.126999, 0.120533, 0.13995, 0.292071, 0.079806, 0.119396, 0.123946, 0.118291, 0.119404]"
CC(CO)(CO)N1CN=C(NS(C)(=O)=O)NC1,"[-0.41693, 0.185586, 0.0559, -0.51953, 0.045038, -0.551975, -0.295112, 0.143404, -0.553665, 0.541916, -0.613444, 1.308598, -0.531255, -0.591169, -0.619302, -0.476271, 0.139526, 0.115169, 0.118518, 0.120167, 0.062617, 0.058545, 0.382131, 0.047766, 0.067222, 0.355642, 0.03935, 0.057774, 0.34767, 0.197786, 0.18082, 0.189125, 0.298522, 0.069324, 0.040532]"
S1C2(OC(n3c(=O)[nH]c(=O)cc3)C1)COP(=O)(O)OC2,"[-0.125562, 0.20617, -0.317232, 0.319193, -0.202693, 0.643599, -0.587587, -0.484442, 0.598961, -0.558511, -0.353159, 0.114127, -0.231465, 0.012544, -0.448678, 1.481331, -0.803213, -0.690575, -0.419404, 0.012567, 0.079673, 0.359984, 0.162949, 0.099038, 0.129166, 0.144772, 0.103018, 0.097047, 0.460538, 0.107371, 0.090474]"
COc1ccc(Cl)c2c1ncc1c(=O)nc(N)sc21,"[-0.133747, -0.187306, 0.198561, -0.188951, -0.126855, 0.083382, -0.090507, -0.051691, 0.11538, -0.315007, 0.10845, -0.144558, 0.567667, -0.578826, -0.586226, 0.453152, -0.603659, -0.035792, 0.082336, 0.099395, 0.099834, 0.100195, 0.143305, 0.138297, 0.101459, 0.372159, 0.379551]"
Fc1cc(Br)cc(F)c1C1=NCCN1,"[-0.136455, 0.318681, -0.296972, 0.176524, -0.100552, -0.292886, 0.326308, -0.130517, -0.241816, 0.382459, -0.479156, 0.003737, 0.00505, -0.432957, 0.163917, 0.16316, 0.078635, 0.078121, 0.065636, 0.064337, 0.284747]"
O=C(NO)C1ON=C(c2cc(OC3CCCC3)c(OC)cc2)C1,"[-0.515069, 0.50323, -0.267398, -0.378198, 0.072652, -0.154645, -0.235672, 0.18026, 0.020162, -0.218866, 0.157003, -0.292417, 0.220722, -0.186251, -0.120278, -0.113083, -0.199905, 0.158354, -0.176634, -0.13582, -0.221757, -0.120893, -0.246481, 0.295814, 0.363626, 0.084644, 0.129766, 0.025537, 0.073539, 0.08844, 0.062746, 0.066547, 0.066602, 0.065346, 0.084531, 0.07719, 0.111654, 0.099905, 0.099685, 0.122825, 0.111335, 0.118546, 0.122705]"
Cc1oc2c(c(=O)c1C)C(=O)CC(c1ccccc1)C2,"[-0.416467, 0.282264, -0.186925, 0.315953, -0.306768, 0.414142, -0.487786, -0.122884, -0.330177, 0.498443, -0.465123, -0.299358, 0.023944, 0.070756, -0.149631, -0.093138, -0.110853, -0.091375, -0.154265, -0.256455, 0.145071, 0.142612, 0.142249, 0.123662, 0.116102, 0.123797, 0.116466, 0.117624, 0.07002, 0.103971, 0.105191, 0.104482, 0.10307, 0.106898, 0.124499, 0.119993]"
O=c1oc2c(ccc3c2[C@@H](C=NO)C(=O)C(C)(C)O3)cc1,"[-0.532476, 0.607481, -0.242025, 0.235737, -0.057227, -0.086548, -0.226138, 0.246533, -0.160505, -0.115528, 0.044267, -0.132502, -0.393619, 0.388833, -0.418528, 0.275638, -0.413316, -0.410974, -0.265184, -0.008557, -0.296099, 0.12055, 0.140625, 0.124253, 0.104984, 0.389027, 0.138329, 0.127741, 0.137192, 0.129209, 0.135624, 0.133118, 0.124377, 0.155708]"
CO[C@]12CCCCC1=C(C(=O)O)N1C(=O)[C@H]([C@@H](C)O)[C@@H]21,"[-0.134879, -0.274683, 0.225531, -0.212519, -0.108608, -0.128629, -0.158271, 0.036128, -0.0417, 0.639574, -0.545436, -0.536886, -0.251434, 0.521084, -0.468723, -0.238923, 0.309455, -0.425533, -0.573148, -0.002219, 0.083874, 0.106444, 0.08777, 0.090661, 0.09234, 0.072557, 0.071067, 0.0755, 0.072638, 0.101334, 0.093401, 0.422023, 0.117594, 0.04765, 0.123497, 0.124386, 0.125173, 0.3751, 0.08681]"
O=C1c2c(cccc2)C(=O)C2=C1COC(OC(=O)C)C2,"[-0.433787, 0.3965, -0.052885, -0.052227, -0.083798, -0.073918, -0.071494, -0.087742, 0.389364, -0.427896, 0.01234, -0.070378, 0.036191, -0.318707, 0.36397, -0.345539, 0.701268, -0.543668, -0.498332, -0.265825, 0.116944, 0.114446, 0.114645, 0.119025, 0.104351, 0.081081, 0.036379, 0.167358, 0.157252, 0.156293, 0.125124, 0.133663]"
Clc1c([C@]2(C(=O)OC)n3c(cnc3)CC2)ccc(C#N)c1,"[-0.043865, 0.105496, -0.005228, 0.074668, 0.509933, -0.495977, -0.246633, -0.11998, -0.090998, 0.109917, -0.120874, -0.401226, 0.104472, -0.160503, -0.173393, -0.094404, -0.101188, 0.072141, 0.277902, -0.431637, -0.158867, 0.114839, 0.100942, 0.110491, 0.130669, 0.10195, 0.096792, 0.109914, 0.1144, 0.106687, 0.127472, 0.129749, 0.146338]"
CCN1CCC(N(C)c2ccc(Cl)cc2C#N)CC1,"[-0.354361, 0.020997, -0.214637, -0.02576, -0.20378, 0.128258, -0.217656, -0.223056, 0.158894, -0.145541, -0.123517, 0.147544, -0.124889, -0.160586, -0.00442, 0.29148, -0.445358, -0.199083, -0.01798, 0.107309, 0.101355, 0.106099, 0.062008, 0.03556, 0.069278, 0.039572, 0.079097, 0.090491, 0.024554, 0.084977, 0.110558, 0.106648, 0.133027, 0.136483, 0.142911, 0.085289, 0.089446, 0.071812, 0.036979]"
CC(C)CCn1nc(Br)nc1N(C)C,"[-0.364415, 0.130705, -0.364726, -0.193256, -0.038623, 0.076234, -0.37612, 0.308234, -0.065917, -0.519028, 0.351406, -0.158137, -0.212394, -0.220728, 0.101155, 0.106855, 0.10201, 0.040455, 0.100285, 0.105185, 0.108611, 0.089498, 0.078972, 0.094901, 0.084379, 0.095512, 0.114419, 0.107573, 0.112954, 0.105968, 0.098035]"
CCN(CC)c1ccc2cc(C(=O)O)c(=O)oc2c1,"[-0.355825, 0.009396, -0.08145, 0.008986, -0.359034, 0.230888, -0.230493, -0.075978, -0.078847, -0.004908, -0.278303, 0.665617, -0.562256, -0.566934, 0.586095, -0.523213, -0.257341, 0.295476, -0.352126, 0.11756, 0.114844, 0.110962, 0.080638, 0.076826, 0.080513, 0.075286, 0.113039, 0.116397, 0.113382, 0.116931, 0.121412, 0.12846, 0.421209, 0.142791]"
COc1nc2ccccc2nc1N(C)CC1CCNC1,"[-0.133546, -0.186256, 0.312918, -0.426903, 0.147959, -0.165295, -0.111562, -0.103863, -0.172923, 0.158288, -0.410186, 0.217612, -0.084255, -0.229337, -0.064789, -0.002595, -0.184257, 0.021734, -0.459747, -0.020015, 0.102962, 0.109976, 0.101389, 0.115692, 0.105224, 0.105039, 0.118054, 0.104097, 0.107128, 0.099288, 0.068002, 0.082147, 0.049015, 0.078439, 0.068394, 0.048715, 0.062074, 0.244517, 0.057453, 0.069416]"
Nc1nc2c(ncn2C2CC(CO)C2CO)c(=O)[nH]1,"[-0.683476, 0.617547, -0.584134, 0.265386, -0.107038, -0.379044, 0.100869, -0.089175, 0.100837, -0.231167, -0.036372, 0.092552, -0.561795, -0.112589, 0.094573, -0.540773, 0.532244, -0.564274, -0.472793, 0.353113, 0.356153, 0.11873, 0.076092, 0.103692, 0.096201, 0.0703, 0.067318, 0.041511, 0.376237, 0.081729, 0.0447, 0.069585, 0.357944, 0.345315]"
O=C1C=C2C(=C3[C@@H](C=C2)[C@H]2[C@@](C)([C@@H](O)CC2)CC3)CC1,"[-0.52408, 0.489879, -0.325991, 0.13702, -0.028641, 0.048291, -0.039702, -0.080791, -0.172519, -0.03603, 0.079768, -0.381548, 0.20917, -0.577049, -0.208561, -0.157217, -0.171964, -0.163448, -0.138741, -0.247532, 0.129042, 0.087442, 0.101101, 0.116316, 0.061992, 0.113993, 0.111338, 0.111184, 0.047279, 0.374159, 0.084846, 0.083421, 0.076085, 0.075521, 0.074457, 0.081734, 0.087329, 0.087424, 0.083994, 0.086756, 0.109301, 0.104969]"
CN1CCC(C(C)(O)c2cccc(Cl)n2)CC1,"[-0.224693, -0.195383, -0.028837, -0.184439, -0.049683, 0.292546, -0.406278, -0.565709, 0.186944, -0.177954, -0.008906, -0.214127, 0.310716, -0.141455, -0.39516, -0.177785, -0.030881, 0.096982, 0.071571, 0.095595, 0.060572, 0.067301, 0.075172, 0.0767, 0.061586, 0.129498, 0.115383, 0.126111, 0.369077, 0.120944, 0.115285, 0.143908, 0.082553, 0.075684, 0.068238, 0.058924]"
S=C(N1CCN(C(=O)C)CC1)c1oc(-c2ccc(OC)cc2)cc1,"[-0.493267, 0.183891, -0.043322, -0.055076, -0.045971, -0.189912, 0.570996, -0.574304, -0.470323, -0.049123, -0.048184, 0.134923, -0.182431, 0.196588, -0.01152, -0.090921, -0.238208, 0.265715, -0.211343, -0.135721, -0.213243, -0.099775, -0.239932, -0.184744, 0.105782, 0.08734, 0.07425, 0.068653, 0.150587, 0.144847, 0.147593, 0.109394, 0.073007, 0.088522, 0.088537, 0.106306, 0.120568, 0.099246, 0.112263, 0.09828, 0.135402, 0.110689, 0.151969, 0.15197]"
O=c1nc(N)ccn1[C@@H]1ON(C)[C@@H](c2ccccc2)C1,"[-0.601078, 0.640657, -0.620336, 0.525664, -0.656275, -0.380139, 0.122428, -0.193934, 0.273659, -0.263256, -0.034916, -0.255609, 0.050686, 0.053538, -0.152324, -0.093204, -0.106378, -0.094197, -0.133728, -0.25697, 0.348656, 0.353628, 0.14821, 0.094533, 0.076585, 0.120226, 0.091618, 0.111199, 0.066865, 0.105992, 0.103772, 0.103982, 0.106576, 0.105342, 0.11872, 0.119807]"
Clc1ccc(N2C(=O)C(SC3=NCCS3)CC2=O)cc1,"[-0.137444, 0.153755, -0.146954, -0.143095, 0.189877, -0.249633, 0.513687, -0.472288, -0.091656, -0.02828, 0.15823, -0.378003, 0.045992, -0.146529, -0.093375, -0.301873, 0.560276, -0.488691, -0.145564, -0.150583, 0.132067, 0.131383, 0.135532, 0.081676, 0.082037, 0.110331, 0.108808, 0.143958, 0.152195, 0.137795, 0.136368]"
COc1ccc2nc(NC(=O)c3cc(=O)c(OC)co3)sc2c1,"[-0.132153, -0.213536, 0.263024, -0.239483, -0.127646, 0.16514, -0.453417, 0.333765, -0.388748, 0.489506, -0.47855, 0.143877, -0.287847, 0.394309, -0.477357, 0.056372, -0.1532, -0.140681, -0.039174, -0.111249, 0.000503, -0.002317, -0.250029, 0.096605, 0.110682, 0.097001, 0.122949, 0.126284, 0.330182, 0.175299, 0.119546, 0.100917, 0.10143, 0.123603, 0.144391]"
CP(=O)(O)CCCN1CCNC(C(=O)O)C1,"[-0.613983, 1.220221, -0.811079, -0.667672, -0.420295, -0.106593, -0.029245, -0.199599, -0.069496, -0.012661, -0.437324, 0.00368, 0.656173, -0.539461, -0.565555, -0.079536, 0.172829, 0.171968, 0.185389, 0.431017, 0.131303, 0.138403, 0.07512, 0.082521, 0.072207, 0.046169, 0.042466, 0.076087, 0.075642, 0.073727, 0.248281, 0.098104, 0.421526, 0.075629, 0.054036]"
O=C(O)c1cc(=O)c2c(o1)-c1ccccc1S(=O)(=O)C2,"[-0.512413, 0.607617, -0.527727, 0.144637, -0.266074, 0.432254, -0.490069, -0.106096, 0.198791, -0.134246, 0.009849, -0.092488, -0.069862, -0.067771, -0.069786, -0.116699, 1.094111, -0.588799, -0.581498, -0.312137, 0.442751, 0.172834, 0.121755, 0.120782, 0.120643, 0.126223, 0.17557, 0.167849]"
COc1ccc(C2NC(C(=O)O)CC3NC=NC23)cc1,"[-0.128505, -0.220706, 0.259341, -0.239635, -0.115547, 0.025644, 0.090038, -0.471249, 0.026968, 0.655029, -0.566125, -0.532964, -0.232729, 0.142483, -0.426036, 0.232697, -0.492621, 0.067283, -0.111923, -0.212721, 0.108349, 0.094036, 0.094093, 0.115569, 0.107735, 0.060443, 0.24079, 0.088406, 0.423179, 0.096594, 0.091073, 0.042627, 0.295824, 0.098778, 0.060028, 0.107894, 0.125859]"
Cc1nn2c(=O)c(=CC3=Cc4ccccc4O[C@H]3C)sc2nc1=O,"[-0.396317, 0.181842, -0.197063, -0.034861, 0.486348, -0.444111, -0.115883, -0.060644, 0.011667, -0.150017, -0.026095, -0.111768, -0.140422, -0.062988, -0.222304, 0.240616, -0.266565, 0.230676, -0.410961, 0.035267, 0.295485, -0.461894, 0.499115, -0.47334, 0.147044, 0.148049, 0.139514, 0.136724, 0.123629, 0.111777, 0.107219, 0.107723, 0.131475, 0.059252, 0.12737, 0.13005, 0.124391]"
O1[C@@]2(CO)[C@]1(C)C[C@H](n1c3nc(N)nc(NC4CC4)c3nc1)C2,"[-0.372342, 0.161448, 0.042477, -0.53463, 0.274627, -0.410368, -0.273825, 0.159102, -0.115941, 0.287184, -0.59439, 0.614465, -0.698601, -0.612093, 0.383351, -0.368816, 0.143704, -0.268406, -0.261375, -0.07748, -0.392967, 0.109342, -0.272114, 0.077198, 0.065053, 0.381576, 0.125711, 0.126344, 0.128569, 0.112406, 0.112067, 0.070149, 0.346236, 0.355289, 0.296741, 0.077319, 0.115017, 0.119801, 0.117713, 0.120084, 0.107097, 0.110372, 0.112904]"
Cc1ncc(C2NCCCC2NC(=O)OC(C)(C)C)cn1,"[-0.440087, 0.470473, -0.425247, 0.090887, -0.045556, 0.079749, -0.438405, 0.019601, -0.140487, -0.174681, 0.132196, -0.512602, 0.738363, -0.623803, -0.353842, 0.454768, -0.438074, -0.434764, -0.424938, 0.107823, -0.425483, 0.14258, 0.136185, 0.136664, 0.094985, 0.045198, 0.261284, 0.028561, 0.069551, 0.071847, 0.077718, 0.086024, 0.080881, 0.05986, 0.29544, 0.121291, 0.124326, 0.127821, 0.127356, 0.120869, 0.126055, 0.122305, 0.122081, 0.121854, 0.083373]"
Cc1ccc(C)c2c1NCC(C)C2N1CCOCC1,"[-0.355402, 0.062905, -0.162079, -0.1945, 0.129482, -0.371092, -0.109801, 0.123389, -0.410945, -0.01513, -0.005172, -0.362765, 0.070229, -0.202342, -0.076452, 0.044377, -0.300558, 0.041125, -0.078213, 0.104477, 0.11472, 0.109382, 0.101401, 0.100745, 0.102216, 0.110114, 0.112701, 0.258505, 0.070931, 0.06869, 0.055343, 0.105259, 0.104622, 0.101132, 0.05138, 0.077151, 0.046809, 0.069412, 0.052081, 0.070939, 0.049339, 0.079406, 0.056191]"
O=c1[nH]nc(CCCN2CCOCC2)n1C1CCCC1,"[-0.60268, 0.583074, -0.28549, -0.348274, 0.285242, -0.202382, -0.145576, -0.036512, -0.204679, -0.075646, 0.042079, -0.283015, 0.038183, -0.070697, -0.241603, 0.162855, -0.195847, -0.107617, -0.111578, -0.189431, 0.330598, 0.114914, 0.103337, 0.082487, 0.079768, 0.053358, 0.069333, 0.080369, 0.063446, 0.041247, 0.064504, 0.043082, 0.066772, 0.06353, 0.078095, 0.053948, 0.091834, 0.073863, 0.067948, 0.064851, 0.061889, 0.068641, 0.092573, 0.079209]"
[P@@](O)(=N[C@@H](C(=O)NO)CC(C)C)(c1ccccc1)C,"[1.043223, -0.629401, -0.779988, 0.103454, 0.46839, -0.566388, -0.229723, -0.403872, -0.197873, 0.135948, -0.3634, -0.362281, -0.184686, -0.063004, -0.095372, -0.077456, -0.091298, -0.089104, -0.60943, 0.40739, 0.056654, 0.286551, 0.370323, 0.081988, 0.072652, 0.040757, 0.104548, 0.094402, 0.101023, 0.096026, 0.100667, 0.102436, 0.110412, 0.109925, 0.105744, 0.104259, 0.108323, 0.176479, 0.173324, 0.188376]"
NCC1Cc2cc(F)cc(-c3nc(C(N)=O)cs3)c2O1,"[-0.68539, 0.005397, 0.200699, -0.229548, 0.041538, -0.253307, 0.275572, -0.166406, -0.244863, -0.046226, 0.172176, -0.354873, 0.064458, 0.579412, -0.680971, -0.58822, -0.211574, 0.094162, 0.165504, -0.273319, 0.293104, 0.287508, 0.079151, 0.048167, 0.056462, 0.109661, 0.106116, 0.152525, 0.142293, 0.330408, 0.355918, 0.174465]"
Cc1ncc(C2NCCC2NC(=O)OC(C)(C)C)cn1,"[-0.437123, 0.468552, -0.420299, 0.097583, -0.056873, 0.086314, -0.459391, 0.022745, -0.209631, 0.146857, -0.506305, 0.731252, -0.594216, -0.383405, 0.453338, -0.423571, -0.435472, -0.438522, 0.100456, -0.421333, 0.135649, 0.14286, 0.138165, 0.097914, 0.050549, 0.245446, 0.062992, 0.043781, 0.086354, 0.098869, 0.067699, 0.314647, 0.119965, 0.121697, 0.120003, 0.12066, 0.12377, 0.124954, 0.125623, 0.125968, 0.12147, 0.090012]"
Cn1c(N2CCCC(C(=O)Nc3nccs3)C2)cc(=O)n(C)c1=O,"[-0.20947, -0.139432, 0.324143, -0.227275, -0.021126, -0.143227, -0.135896, -0.125795, 0.552991, -0.500041, -0.420262, 0.319267, -0.431902, 0.046132, -0.255459, 0.062734, -0.030665, -0.466767, 0.542863, -0.552387, -0.189382, -0.20187, 0.571654, -0.571634, 0.126853, 0.11234, 0.10986, 0.084275, 0.064951, 0.088803, 0.080448, 0.087905, 0.079992, 0.094846, 0.330132, 0.113437, 0.164075, 0.069771, 0.078108, 0.164847, 0.112176, 0.121577, 0.11841]"
Cc1ccc(N)c2c(Br)cnc(N(C)C)c12,"[-0.373055, 0.110498, -0.146264, -0.209084, 0.248965, -0.652398, -0.036392, 0.017552, -0.128323, 0.017643, -0.376729, 0.304519, -0.124463, -0.218792, -0.215528, -0.085079, 0.110523, 0.109568, 0.111486, 0.113593, 0.121221, 0.309803, 0.308398, 0.099766, 0.080183, 0.099682, 0.106471, 0.099529, 0.091273, 0.105431]"
COc1ccc(F)c(F)c1-c1nc2cnn(CC(C)C)c2[nH]1,"[-0.132262, -0.198067, 0.235978, -0.231831, -0.16997, 0.15047, -0.137186, 0.181252, -0.116326, -0.207191, 0.330252, -0.439498, 0.050371, -0.075303, -0.326591, 0.063198, -0.078884, 0.105809, -0.367132, -0.363116, 0.159767, -0.35427, 0.102497, 0.104705, 0.113411, 0.129565, 0.145548, 0.133698, 0.102888, 0.078072, 0.046096, 0.110375, 0.100466, 0.109702, 0.10841, 0.107064, 0.107224, 0.320808]"
CC(=O)C1(C)CC(C(=O)O)N(C(=O)OC(C)(C)C)C1,"[-0.476601, 0.51459, -0.481026, 0.063578, -0.378627, -0.202434, 0.011854, 0.635629, -0.542126, -0.545154, -0.258166, 0.677099, -0.587003, -0.351131, 0.456266, -0.438538, -0.435644, -0.423085, -0.055467, 0.149556, 0.140158, 0.158169, 0.126881, 0.121581, 0.114346, 0.104169, 0.104886, 0.098015, 0.424649, 0.123028, 0.125591, 0.129229, 0.124084, 0.128222, 0.123257, 0.12045, 0.122045, 0.121253, 0.077828, 0.078588]"
Cc1nc2c(-c3ccccc3)cnn2c(N(C)C)c1C,"[-0.401236, 0.30077, -0.406722, 0.229702, -0.147367, 0.098764, -0.150776, -0.095801, -0.117805, -0.095426, -0.147219, -0.024524, -0.295887, 0.061507, 0.204818, -0.133951, -0.221942, -0.221277, -0.066939, -0.33673, 0.134434, 0.131443, 0.130463, 0.102698, 0.09996, 0.100233, 0.102643, 0.100467, 0.125237, 0.082683, 0.10482, 0.107737, 0.083849, 0.107361, 0.105923, 0.118265, 0.117722, 0.112101]"
Fc1cc2c([nH]c(=O)c(CCC)c2OC#CC2CC2)cc1,"[-0.16217, 0.284855, -0.244538, -0.056928, 0.210801, -0.397528, 0.520863, -0.566919, -0.132585, -0.138656, -0.069016, -0.326396, 0.194464, -0.103218, 0.029771, -0.243909, 0.078696, -0.222305, -0.230566, -0.163856, -0.190707, 0.140924, 0.335104, 0.092383, 0.087824, 0.07028, 0.068824, 0.099729, 0.102494, 0.10011, 0.091484, 0.114334, 0.117012, 0.116861, 0.12096, 0.129204, 0.142323]"
CCCCNC(=O)C1C(=O)NC(=O)N(c2ccccc2OCC)C1=O,"[-0.331553, -0.071536, -0.155469, 0.031787, -0.412368, 0.561913, -0.516815, -0.373481, 0.603961, -0.526344, -0.486204, 0.667633, -0.533987, -0.277308, 0.074245, -0.132254, -0.127517, -0.062362, -0.223447, 0.208085, -0.249006, 0.121736, -0.385029, 0.565759, -0.473689, 0.100471, 0.099393, 0.101462, 0.063733, 0.062005, 0.078506, 0.071595, 0.077975, 0.067236, 0.295691, 0.180538, 0.353496, 0.124719, 0.109197, 0.10837, 0.127145, 0.071072, 0.053422, 0.11785, 0.10842, 0.130955]"
Brc1occ2c1C1CCCCCC1OC2,"[-0.06449, 0.131574, -0.156411, -0.029814, -0.055575, -0.088106, -0.042568, -0.14579, -0.114975, -0.125622, -0.114806, -0.182328, 0.182392, -0.320844, 0.05864, 0.127041, 0.077429, 0.080914, 0.063076, 0.061548, 0.067875, 0.06181, 0.061352, 0.059408, 0.067481, 0.085895, 0.084879, 0.03193, 0.082938, 0.055147]"
O=C(O)[C@H](N[C@@H](CO)c1ccccc1)[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)C2,"[-0.549378, 0.631732, -0.538893, -0.041792, -0.4348, 0.062886, 0.071224, -0.552325, 0.051607, -0.138783, -0.092434, -0.104077, -0.091351, -0.150254, 0.128583, -0.213446, 0.050378, -0.19098, 0.046337, -0.193641, 0.044936, -0.190605, -0.207133, -0.21781, 0.416825, 0.085011, 0.236248, 0.045622, 0.072542, 0.049435, 0.36349, 0.109847, 0.103948, 0.101756, 0.104733, 0.11014, 0.079557, 0.082669, 0.044951, 0.070757, 0.069847, 0.046064, 0.070002, 0.068522, 0.045791, 0.070924, 0.068525, 0.073466, 0.077075, 0.079481, 0.07279]"
COc1ccc(OC)c(CCC(C)(O)CC(=O)O)c1,"[-0.130384, -0.224734, 0.237257, -0.211679, -0.217128, 0.171891, -0.19788, -0.135365, 0.032158, -0.144738, -0.20702, 0.414711, -0.447584, -0.577411, -0.423963, 0.717342, -0.529135, -0.55295, -0.291243, 0.105946, 0.093222, 0.091172, 0.129054, 0.118607, 0.106909, 0.091966, 0.094288, 0.088375, 0.077694, 0.091391, 0.084197, 0.122006, 0.126333, 0.118969, 0.366787, 0.132818, 0.144483, 0.415295, 0.118343]"
O=C(O)c1c(F)cc(Br)cc1Cl,"[-0.503918, 0.674133, -0.530022, -0.273482, 0.33653, -0.128813, -0.271047, 0.169988, -0.087021, -0.223384, 0.179345, -0.076184, 0.416877, 0.16584, 0.151159]"
O=C(OCC)C1N(C(=O)C(=O)C(C)C)CCCC1,"[-0.530253, 0.57165, -0.283552, 0.122455, -0.362855, -0.014536, -0.167158, 0.3869, -0.505275, 0.351266, -0.408975, 0.017999, -0.347969, -0.356485, -0.033424, -0.154379, -0.116902, -0.160324, 0.066257, 0.066109, 0.117224, 0.114205, 0.116866, 0.096337, 0.069619, 0.118549, 0.112233, 0.116774, 0.112751, 0.114929, 0.107606, 0.086612, 0.086124, 0.07064, 0.085572, 0.069562, 0.082044, 0.09581, 0.085994]"
S1c2c(cccc2)N=C2NN=C([N+](C)(C)C)C=C12,"[0.069462, -0.036108, 0.199936, -0.155333, -0.084808, -0.092897, -0.125232, -0.472507, 0.330069, -0.133926, -0.209094, 0.198076, 0.215782, -0.264215, -0.265009, -0.261418, -0.247923, 0.020437, 0.129481, 0.115401, 0.115976, 0.121722, 0.318302, 0.145004, 0.148842, 0.152165, 0.155536, 0.155831, 0.148819, 0.155921, 0.155709, 0.145237, 0.150761]"
S(=O)(=O)(N1CC(S(=O)(=O)C)CC1)c1cc(C)c(F)cc1,"[1.105892, -0.560476, -0.565207, -0.300561, -0.025275, -0.150158, 1.141582, -0.593296, -0.601802, -0.524311, -0.162054, -0.003862, -0.125705, -0.125815, 0.055032, -0.362632, 0.251603, -0.14492, -0.217246, -0.05679, 0.081008, 0.087169, 0.114801, 0.177143, 0.188855, 0.176824, 0.099053, 0.102085, 0.060509, 0.092375, 0.128848, 0.12581, 0.126979, 0.130093, 0.150614, 0.123834]"
Cc1ccc(S(=O)(=O)c2ncccc2CNC2CC2)cc1,"[-0.383068, 0.192061, -0.155562, -0.068751, -0.113743, 1.033715, -0.58074, -0.570285, 0.024316, -0.323351, 0.095712, -0.127627, -0.080309, 0.061606, -0.038079, -0.442768, 0.133385, -0.264628, -0.260669, -0.063868, -0.15564, 0.123947, 0.128258, 0.122935, 0.120018, 0.122186, 0.093785, 0.124946, 0.12356, 0.060385, 0.084615, 0.242859, 0.048133, 0.109239, 0.115349, 0.110037, 0.119017, 0.119042, 0.119982]"
Cc1ccc(C)n1-c1c(C(=O)O)cnn1-c1nc2ccccc2o1,"[-0.393148, 0.194779, -0.266164, -0.262591, 0.186372, -0.390414, -0.156297, 0.24367, -0.257404, 0.681695, -0.503897, -0.544409, 0.006526, -0.244516, -0.004582, 0.443367, -0.411392, 0.12827, -0.137698, -0.10703, -0.074523, -0.18428, 0.189159, -0.222324, 0.124441, 0.11457, 0.140909, 0.136981, 0.133264, 0.119017, 0.118408, 0.142307, 0.41659, 0.14088, 0.134961, 0.112526, 0.111285, 0.140694]"
Clc1c(N2C(=S)N(C=O)CC2)ccc(Cl)c1,"[-0.06827, 0.092771, 0.098513, -0.180784, 0.315147, -0.43007, -0.141892, 0.403925, -0.438175, -0.050335, -0.034798, -0.11722, -0.15496, 0.175114, -0.118719, -0.211193, 0.064774, 0.096842, 0.087128, 0.091017, 0.091827, 0.140931, 0.136813, 0.151613]"
Cc1cc(SC/C=C/C#Cc2ccccc2)ccc1OCC(=O)O,"[-0.358259, 0.066935, -0.174947, 0.04458, -0.162716, -0.147992, -0.049175, -0.076304, -0.083457, -0.147724, 0.13596, -0.130133, -0.09535, -0.097166, -0.094877, -0.132021, -0.109021, -0.236986, 0.2012, -0.202614, -0.090545, 0.67583, -0.537407, -0.560894, 0.121404, 0.122028, 0.119267, 0.113687, 0.112553, 0.102223, 0.105038, 0.124346, 0.112022, 0.10858, 0.105193, 0.108666, 0.113795, 0.110735, 0.122858, 0.116095, 0.113755, 0.430838]"
COC(CCCN)(OC)c1ccc(C(C)(C)C)cc1C,"[-0.115567, -0.278978, 0.411963, -0.248274, -0.152386, 0.071483, -0.710914, -0.305253, -0.120832, -0.107627, -0.121632, -0.161594, 0.06064, 0.226998, -0.385603, -0.381659, -0.379851, -0.208078, 0.140816, -0.377623, 0.094083, 0.079805, 0.080981, 0.096856, 0.096496, 0.068371, 0.07012, 0.047179, 0.062272, 0.286203, 0.278249, 0.077015, 0.082689, 0.101925, 0.102614, 0.10032, 0.106086, 0.109062, 0.110245, 0.10742, 0.110057, 0.106246, 0.104505, 0.108144, 0.107789, 0.10239, 0.117889, 0.115899, 0.113056]"
Cc1ccnc(C(C2CC2)N2Cc3ncccc3C2=O)c1,"[-0.378529, 0.215555, -0.222957, 0.105799, -0.382352, 0.218525, 0.052518, -0.045918, -0.224864, -0.241457, -0.209033, -0.113755, 0.231677, -0.371148, 0.107584, -0.1544, -0.02226, -0.130557, 0.473172, -0.534049, -0.243119, 0.12606, 0.125951, 0.122078, 0.12094, 0.085295, 0.07887, 0.092556, 0.112812, 0.114136, 0.113812, 0.105438, 0.111968, 0.108157, 0.089776, 0.124784, 0.121697, 0.115237]"
CCCC1CCC(CN)C(Sc2cc(C)nn2C)C1,"[-0.324285, -0.076451, -0.159332, 0.038373, -0.155983, -0.155718, -0.032577, 0.030647, -0.690565, 0.018825, -0.146296, 0.057795, -0.33999, 0.24736, -0.380269, -0.394947, 0.187804, -0.251434, -0.197569, 0.09448, 0.096689, 0.097072, 0.060593, 0.061897, 0.067218, 0.07027, 0.045985, 0.058934, 0.070721, 0.075067, 0.073916, 0.066481, 0.058142, 0.061503, 0.279151, 0.279001, 0.058108, 0.153019, 0.123365, 0.125342, 0.12772, 0.108121, 0.118709, 0.136159, 0.082014, 0.074932]"
C[N+](C)(C)C[C@@H](O)CN[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,"[-0.271261, 0.261871, -0.269558, -0.264248, -0.134026, 0.195954, -0.51464, -0.072779, -0.427945, -0.014083, 0.380456, -0.593137, -0.36182, 0.089289, 0.041196, -0.537234, 0.136017, -0.561681, 0.136903, -0.567485, 0.148893, 0.148549, 0.151807, 0.144659, 0.151836, 0.148582, 0.141943, 0.147228, 0.151248, 0.119597, 0.126702, 0.048033, 0.367193, 0.088426, 0.092216, 0.27077, 0.076582, 0.030714, 0.391713, 0.074495, 0.050172, 0.082033, 0.369903, 0.072472, 0.379526, 0.042833, 0.330085]"
S1CC(OC)(CNC(=O)c2cc(F)c(F)cc2)CC1,"[-0.144037, -0.230073, 0.281125, -0.293717, -0.117232, -0.074783, -0.402436, 0.530768, -0.570098, -0.021222, -0.223253, 0.186672, -0.129261, 0.184578, -0.133047, -0.19634, -0.100858, -0.212839, -0.129467, 0.118068, 0.096041, 0.102457, 0.084871, 0.081175, 0.087554, 0.083044, 0.311609, 0.158708, 0.151344, 0.122118, 0.105363, 0.10256, 0.083414, 0.107195]"
Cn1ccnc1Oc1ccc(Cl)cc1C(=O)O,"[-0.218095, -2.1e-05, -0.153615, -0.044239, -0.479605, 0.412727, -0.239391, 0.263793, -0.182, -0.102633, 0.132788, -0.131868, -0.138649, -0.144176, 0.663399, -0.537961, -0.53936, 0.12828, 0.113499, 0.113645, 0.133946, 0.120268, 0.135794, 0.135196, 0.136205, 0.422075]"
COCCC(C)(C)C(=O)NC1CC(=O)N(C)C1c1ccc(F)cc1,"[-0.136154, -0.26431, 0.07523, -0.204671, 0.109544, -0.385264, -0.369615, 0.512018, -0.555019, -0.439564, 0.150337, -0.323544, 0.508116, -0.587439, -0.13821, -0.2073, 0.033987, 0.022639, -0.104333, -0.220713, 0.295774, -0.169012, -0.226775, -0.09864, 0.077501, 0.099855, 0.07712, 0.042823, 0.049617, 0.085994, 0.090965, 0.111403, 0.112061, 0.118669, 0.108042, 0.112461, 0.116039, 0.28853, 0.075037, 0.135208, 0.132912, 0.103676, 0.122077, 0.099566, 0.057475, 0.107433, 0.14024, 0.143817, 0.114399]"
Cc1nccc2c3ccc(O)cc3n(S(=O)(=O)O)c12,"[-0.411237, 0.247275, -0.392621, 0.075142, -0.192249, 0.030248, -0.063877, -0.067006, -0.275443, 0.35281, -0.500475, -0.322326, 0.19059, -0.275179, 1.354488, -0.552184, -0.536119, -0.591581, 0.044831, 0.127225, 0.13243, 0.130681, 0.083072, 0.127368, 0.116784, 0.129311, 0.410481, 0.156137, 0.471426]"
CCc1c(C)[nH]c2c(c(C)nc3ccccc23)c1=O,"[-0.323857, -0.083644, -0.162605, 0.261649, -0.406672, -0.32144, 0.212214, -0.227928, 0.351172, -0.401844, -0.454103, 0.217036, -0.158234, -0.078729, -0.105507, -0.120854, -0.071309, 0.380938, -0.509106, 0.102611, 0.106881, 0.093849, 0.081699, 0.069686, 0.140387, 0.136075, 0.141095, 0.305429, 0.134197, 0.134932, 0.115843, 0.11922, 0.110892, 0.111212, 0.098816]"
CC(C)(C)OC(=O)N1CC2Nc3sccc3C2C1,"[-0.438506, 0.454651, -0.435945, -0.421941, -0.360583, 0.672899, -0.601028, -0.243534, -0.076839, 0.127517, -0.410069, 0.091947, 0.035446, -0.229783, -0.143273, -0.070769, -0.041819, -0.046525, 0.121136, 0.128232, 0.122743, 0.125987, 0.127522, 0.122486, 0.120238, 0.120828, 0.121086, 0.095662, 0.081909, 0.047983, 0.287723, 0.145213, 0.131146, 0.077732, 0.083991, 0.07654]"
Clc1c(C)c(N=N[C@H]2C(=O)N(C(=S)N)N=C2C)ccc1,"[-0.116801, 0.091846, 0.061704, -0.367518, 0.107754, -0.116639, -0.100257, -0.115575, 0.497665, -0.424325, -0.067929, 0.43718, -0.530511, -0.613032, -0.271704, 0.279467, -0.402432, -0.149905, -0.07149, -0.142748, 0.113226, 0.127106, 0.130604, 0.130118, 0.333283, 0.368685, 0.145546, 0.148456, 0.149303, 0.117019, 0.121056, 0.13085]"
O=C(Nc1ccnn1Cc1ccsc1)C1CC2C=CC1C2,"[-0.504891, 0.556444, -0.441083, 0.26791, -0.343883, 0.005489, -0.355986, 0.066912, -0.065097, 0.057772, -0.18208, -0.183807, 0.124447, -0.234963, -0.134891, -0.179371, 0.03193, -0.152651, -0.157964, 0.013634, -0.194034, 0.277193, 0.15569, 0.118109, 0.117132, 0.093483, 0.132789, 0.155321, 0.165136, 0.089663, 0.080228, 0.084344, 0.068891, 0.107652, 0.112909, 0.075142, 0.08616, 0.086319]"
CN(Cc1nc(C2CC2)no1)C1(CO)CCC(c2ccccc2)CC1,"[-0.231521, -0.194682, -0.136313, 0.399043, -0.491099, 0.327414, -0.076996, -0.213856, -0.213006, -0.312499, -0.092932, 0.165722, 0.032111, -0.520084, -0.202086, -0.152593, -0.006286, 0.07802, -0.151593, -0.095089, -0.116168, -0.093156, -0.162519, -0.151675, -0.189778, 0.080453, 0.10807, 0.098995, 0.111784, 0.098075, 0.111391, 0.120406, 0.119159, 0.120626, 0.120012, 0.078967, 0.053413, 0.363039, 0.089829, 0.077454, 0.067854, 0.084784, 0.064312, 0.098991, 0.102116, 0.100308, 0.101279, 0.104608, 0.082292, 0.069976, 0.084311, 0.089121]"
OCc1c(F)cccc1I,"[-0.538745, 0.104341, -0.102213, 0.262003, -0.15354, -0.226154, -0.04076, -0.149493, 0.04602, -0.081077, 0.372937, 0.073002, 0.054999, 0.143781, 0.115889, 0.11901]"
S1C(c2ccccc2)(c2c(=O)c(=O)c2OC(C)C)SCCC1,"[-0.120236, 0.100566, 0.045513, -0.119133, -0.08513, -0.099057, -0.095762, -0.130339, -0.131166, 0.306111, -0.41636, 0.255275, -0.369287, 0.155999, -0.170386, 0.299774, -0.416033, -0.398918, -0.123513, -0.131008, -0.10598, -0.132127, 0.093169, 0.100962, 0.100104, 0.103773, 0.086631, 0.050096, 0.1219, 0.134445, 0.128528, 0.122908, 0.12, 0.122238, 0.0969, 0.116419, 0.080364, 0.093323, 0.096389, 0.11305]"
S(=O)(=O)(Cc1nc2c(n1CC(=O)Nc1cnn(C)c1)cccc2)C,"[1.196383, -0.592983, -0.595817, -0.39835, 0.333135, -0.475528, 0.148582, 0.083323, -0.082192, -0.175364, 0.537147, -0.519939, -0.386186, 0.13933, -0.132107, -0.32627, 0.230955, -0.252276, -0.211502, -0.189716, -0.09591, -0.117375, -0.1502, -0.538146, 0.164023, 0.178861, 0.131028, 0.12634, 0.310696, 0.137842, 0.120147, 0.13605, 0.11983, 0.146692, 0.11427, 0.107805, 0.106844, 0.124671, 0.181375, 0.189116, 0.175414]"
C=CCN(CC=C)[C@@H](C(=O)N1CCNCC1)c1ccccc1,"[-0.359069, -0.040787, -0.039296, -0.200996, -0.038415, -0.041281, -0.334103, -0.054639, 0.443513, -0.540833, -0.172358, -0.056436, -0.014459, -0.438208, -0.017079, -0.064489, 0.065968, -0.134174, -0.092292, -0.100499, -0.087, -0.134461, 0.12921, 0.135488, 0.089995, 0.079715, 0.071261, 0.067237, 0.080521, 0.094294, 0.136943, 0.129159, 0.065191, 0.092383, 0.071471, 0.073769, 0.077791, 0.239991, 0.078814, 0.060121, 0.084342, 0.072425, 0.111616, 0.101584, 0.10305, 0.101922, 0.103099]"
O=C(OC)C[C@]12OO[C@]3(C=C1)[C@](C)(O2)CCCC3(C)C,"[-0.530295, 0.639427, -0.250984, -0.129774, -0.387187, 0.445571, -0.221137, -0.143655, 0.123591, -0.153435, -0.224247, 0.281426, -0.410878, -0.374201, -0.215923, -0.112298, -0.185103, 0.177184, -0.388344, -0.376667, 0.104216, 0.111255, 0.107142, 0.165487, 0.152788, 0.127993, 0.140597, 0.117053, 0.129301, 0.115474, 0.090807, 0.092431, 0.077585, 0.064979, 0.082841, 0.081941, 0.114534, 0.112535, 0.109853, 0.112141, 0.106918, 0.119057]"
COc1cc(C#CC#CCN2CCCCC2)ccc1O,"[-0.132579, -0.185531, 0.152844, -0.258953, 0.117453, -0.091306, -0.069509, -0.092226, -0.059902, -0.005976, -0.223079, -0.019684, -0.142747, -0.114852, -0.150816, -0.025772, -0.125809, -0.237632, 0.230582, -0.472929, 0.099279, 0.110137, 0.098775, 0.127639, 0.102012, 0.072783, 0.045882, 0.054152, 0.078168, 0.073927, 0.062121, 0.064152, 0.067292, 0.076349, 0.056366, 0.069583, 0.116054, 0.133404, 0.40035]"
Nc1oc2cc(O)ccc2c(=O)c1-c1nc2ccccc2s1,"[-0.622703, 0.508641, -0.220282, 0.281102, -0.373963, 0.367839, -0.486845, -0.240801, -0.035929, -0.181349, 0.414088, -0.488633, -0.342784, 0.232856, -0.417719, 0.185474, -0.167367, -0.101974, -0.105796, -0.125576, -0.032922, -0.001656, 0.36069, 0.327705, 0.161961, 0.403791, 0.140591, 0.118836, 0.118845, 0.103371, 0.103513, 0.116998]"
Cc1ccc(S(=O)(=O)Nc2c(-n3cnnc3)nn(C)c2C)cc1,"[-0.380837, 0.199197, -0.152251, -0.072325, -0.136638, 1.160428, -0.576014, -0.574205, -0.534541, -0.023031, 0.160793, -0.010522, 0.083967, -0.268557, -0.273635, 0.088885, -0.40289, 0.181449, -0.243619, 0.116905, -0.384998, -0.066837, -0.143239, 0.12975, 0.121839, 0.125639, 0.120556, 0.11973, 0.328445, 0.133229, 0.126607, 0.12083, 0.121335, 0.140492, 0.13774, 0.132598, 0.147808, 0.120321, 0.125595]"
COC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)O,"[-0.122086, -0.267687, 0.672742, -0.59415, -0.299179, 0.151519, -0.236814, 0.114985, -0.157561, -0.094604, -0.116847, -0.093925, -0.156555, -0.132997, -0.167642, 0.172144, -0.396611, 0.619072, -0.536031, -0.528721, 0.101952, 0.103675, 0.107555, 0.059918, 0.097586, 0.098225, 0.106733, 0.101547, 0.103493, 0.100532, 0.109284, 0.133458, 0.139091, 0.124775, 0.13256, 0.126467, 0.424095]"
C=CCN(Cc1ccccc1)CN1C(=O)C(=O)c2ccccc21,"[-0.348493, -0.045157, -0.04009, -0.213098, -0.076294, 0.076888, -0.159135, -0.089715, -0.110015, -0.090259, -0.134504, 0.080971, -0.21858, 0.40959, -0.433795, 0.344766, -0.392311, -0.1493, -0.039713, -0.14015, -0.030783, -0.190586, 0.186542, 0.136106, 0.130415, 0.090242, 0.083542, 0.080269, 0.085616, 0.06433, 0.098834, 0.102882, 0.105298, 0.104597, 0.099986, 0.070434, 0.08856, 0.120846, 0.112573, 0.113453, 0.115235]"
CC(C)C1C(C(=O)O)c2ccccc2C(=O)N1C(C)C,"[-0.360143, 0.073599, -0.365396, 0.06932, -0.207679, 0.675154, -0.558731, -0.524347, 0.088026, -0.144867, -0.079588, -0.105517, -0.084183, -0.088098, 0.476285, -0.554802, -0.231893, 0.234098, -0.397084, -0.389841, 0.103466, 0.10475, 0.109762, 0.054634, 0.105107, 0.112681, 0.10818, 0.058657, 0.123551, 0.422922, 0.111849, 0.105288, 0.108045, 0.108384, 0.049098, 0.112532, 0.106638, 0.125626, 0.112113, 0.123664, 0.108741]"
CC(c1cncs1)N(C)C(=O)c1nc2ccccn2c1F,"[-0.381424, 0.145768, -0.058593, -0.030567, -0.319896, 0.009464, 0.056192, -0.152506, -0.218545, 0.492543, -0.555089, -0.049645, -0.451974, 0.288986, -0.181, -0.075121, -0.159007, 0.007801, -0.052426, 0.221472, -0.112833, 0.116201, 0.128983, 0.13251, 0.088748, 0.124429, 0.140732, 0.109841, 0.114081, 0.108181, 0.144185, 0.117983, 0.130134, 0.120393]"
O=C1N(CO)C(=O)C(N(C(=O)NCO)CO)N1CO,"[-0.544473, 0.607388, -0.308419, 0.238366, -0.553196, 0.495188, -0.485825, 0.100541, -0.312692, 0.637211, -0.565085, -0.500184, 0.267111, -0.581733, 0.198278, -0.557906, -0.329733, 0.229876, -0.548307, 0.095835, 0.062524, 0.381259, 0.099299, 0.305298, 0.045027, 0.087399, 0.391239, 0.072045, 0.079277, 0.365644, 0.078211, 0.055712, 0.394826]"
CN(C)CC1COc2ccccc2CN1C(=O)c1cncnc1,"[-0.23259, -0.110733, -0.231371, -0.094068, 0.048199, 0.013734, -0.272256, 0.202538, -0.209955, -0.08426, -0.126448, -0.130617, -0.026423, -0.045141, -0.184351, 0.491286, -0.576162, -0.119834, 0.119665, -0.383255, 0.25323, -0.377669, 0.131567, 0.10307, 0.100651, 0.084436, 0.084205, 0.103121, 0.09999, 0.080473, 0.081207, 0.07211, 0.071123, 0.087537, 0.135938, 0.110168, 0.112375, 0.11718, 0.088558, 0.10864, 0.112176, 0.090377, 0.101578]"
CCOc1cc(/C=C2\C(=O)N(c3nnn[nH]3)N=C2C)ccc1OC,"[-0.370681, 0.111584, -0.233175, 0.156102, -0.236289, 0.061116, 0.002435, -0.176589, 0.487582, -0.451506, -0.087469, 0.391656, -0.357008, -0.079087, -0.121181, -0.2205, -0.319494, 0.269526, -0.397399, -0.101869, -0.21449, 0.168328, -0.180502, -0.136878, 0.111358, 0.114522, 0.11204, 0.06102, 0.058832, 0.134082, 0.11224, 0.340177, 0.14296, 0.140238, 0.139446, 0.121323, 0.126474, 0.113762, 0.104925, 0.102388]"
[O-][N+](=O)c1ccc(C2(C)C(=O)N(N(C)C)C(=O)C2)cc1,"[-0.396634, 0.584497, -0.39254, 0.044468, -0.1076, -0.127807, 0.093344, 0.049101, -0.371333, 0.457408, -0.473867, -0.164219, -0.004644, -0.261419, -0.257842, 0.537998, -0.496676, -0.333684, -0.128819, -0.100621, 0.132466, 0.124492, 0.126211, 0.128418, 0.125456, 0.113985, 0.120075, 0.101133, 0.119509, 0.111587, 0.101322, 0.141461, 0.14759, 0.123883, 0.133303]"
S=C(N1C2CC(NC(=O)c3ccc(F)cc3)CC1CCC2)NC,"[-0.610471, 0.374012, -0.208214, 0.13542, -0.239073, 0.181035, -0.451011, 0.527562, -0.562804, -0.068652, -0.085815, -0.225039, 0.306199, -0.163522, -0.22084, -0.06747, -0.23884, 0.148604, -0.184004, -0.11155, -0.180105, -0.31952, -0.158794, 0.060099, 0.098213, 0.091114, 0.056722, 0.296241, 0.115507, 0.144101, 0.141567, 0.117218, 0.098394, 0.091258, 0.048211, 0.087689, 0.080779, 0.069509, 0.07662, 0.088377, 0.079505, 0.28329, 0.095313, 0.097423, 0.105737]"
CC(=O)Nc1cc(C(F)(F)F)ccc1N(C(C)C)C(C)C,"[-0.486017, 0.634892, -0.545006, -0.42279, 0.180917, -0.17971, -0.128209, 0.767053, -0.253496, -0.255546, -0.259533, -0.105477, -0.152308, 0.09216, -0.288292, 0.228665, -0.394434, -0.388034, 0.226089, -0.385625, -0.395558, 0.149819, 0.147418, 0.151363, 0.273911, 0.131889, 0.117571, 0.118373, 0.045231, 0.111568, 0.111626, 0.119257, 0.109333, 0.104564, 0.108867, 0.037351, 0.109589, 0.117811, 0.111452, 0.107497, 0.116115, 0.109655]"
O=C1N(c2c(C)cc(C)cc2)C(=O)Cc2c1cccc2,"[-0.498099, 0.507303, -0.263048, 0.114475, 0.107173, -0.371747, -0.219313, 0.166193, -0.372862, -0.167934, -0.149704, 0.562982, -0.52319, -0.315999, 0.122854, -0.115009, -0.079205, -0.106859, -0.064323, -0.155277, 0.122313, 0.125745, 0.118919, 0.114674, 0.118174, 0.117816, 0.116419, 0.110104, 0.124627, 0.150798, 0.146313, 0.116934, 0.113796, 0.109285, 0.11567]"
N#Cc1cc(S(N)(=O)=O)ccc1NCC1Cc2ccccc21,"[-0.445904, 0.283622, -0.069795, -0.063576, -0.168859, 1.235101, -0.828247, -0.595066, -0.597758, -0.029291, -0.209298, 0.249944, -0.344676, 0.000694, -0.030463, -0.226475, 0.063691, -0.148874, -0.105658, -0.107622, -0.142519, 0.012847, 0.133438, 0.360761, 0.360288, 0.128527, 0.129827, 0.280784, 0.076468, 0.07224, 0.082463, 0.106499, 0.107383, 0.112358, 0.103307, 0.102208, 0.111632]"
CO[C@H](C)[C@@](O)(C(=O)OC1=CCN2CC[C@H](O)[C@H]12)C(C)C,"[-0.136189, -0.235647, 0.171198, -0.397938, 0.117736, -0.51867, 0.52969, -0.465254, -0.270189, 0.197845, -0.263641, -0.00267, -0.24128, -0.021924, -0.234473, 0.2434, -0.567587, -0.016104, 0.051306, -0.362103, -0.356302, 0.076763, 0.082541, 0.101508, 0.040542, 0.114885, 0.125766, 0.119155, 0.372144, 0.146214, 0.060754, 0.073426, 0.049141, 0.070012, 0.089145, 0.093438, 0.048329, 0.350781, 0.061799, 0.058332, 0.106861, 0.11178, 0.11497, 0.102895, 0.099066, 0.108548]"
Clc1c(Cl)ccc(CON2C(N)=NC(N)=NC2)c1,"[-0.105052, 0.098132, 0.084602, -0.105641, -0.130249, -0.123243, 0.087555, -0.008937, -0.193891, -0.129892, 0.555215, -0.663245, -0.660171, 0.60253, -0.682136, -0.617251, 0.139768, -0.195073, 0.133235, 0.119834, 0.085963, 0.07851, 0.36437, 0.352439, 0.33106, 0.327436, 0.063943, 0.053829, 0.136359]"
O=C(O)c1cc(C(=O)O)c2cccc(S(=O)(=O)O)c2n1,"[-0.539101, 0.621505, -0.518856, 0.114935, -0.117884, -0.02981, 0.662126, -0.548662, -0.53012, 0.03681, -0.084124, -0.064221, -0.029742, -0.182718, 1.291649, -0.6011, -0.621552, -0.62377, 0.217217, -0.329148, 0.41153, 0.143894, 0.442745, 0.128213, 0.138131, 0.141015, 0.471039]"
[S+](O)(Cc1noc(C(C)C)n1)Cc1nc2n(c1)cccc2C,"[0.73175, -0.516505, -0.339603, 0.364911, -0.298418, -0.06078, 0.409884, 0.029006, -0.35853, -0.356821, -0.474074, -0.27117, 0.1823, -0.484694, 0.23463, 0.069579, -0.200379, -0.020709, -0.145705, -0.134469, 0.074753, -0.353425, 0.422689, 0.183707, 0.191089, 0.098566, 0.120043, 0.118656, 0.128333, 0.126745, 0.117095, 0.118096, 0.181147, 0.172628, 0.161022, 0.132205, 0.136517, 0.128306, 0.127152, 0.12547, 0.129006]"
Clc1c2c(ccc1)NC(=O)N(C)C21NC(=O)NC1=O,"[-0.096493, 0.14457, -0.169117, 0.244197, -0.210194, -0.03905, -0.200499, -0.450593, 0.629978, -0.596127, -0.212013, -0.206292, 0.239511, -0.52559, 0.695169, -0.570393, -0.510043, 0.492059, -0.471118, 0.130833, 0.118475, 0.134596, 0.346499, 0.107135, 0.112779, 0.13385, 0.351707, 0.376165]"
O=C1NCC(C(=O)NC2(c3ccc(Cl)cc3)CCC2)N1,"[-0.62194, 0.678143, -0.475383, 0.005182, 0.02552, 0.516162, -0.510176, -0.476863, 0.258603, 0.014998, -0.112433, -0.157198, 0.155609, -0.140869, -0.162748, -0.111591, -0.217436, -0.122992, -0.218521, -0.501613, 0.331146, 0.074576, 0.068302, 0.080957, 0.290935, 0.117755, 0.127502, 0.132271, 0.118023, 0.097084, 0.086163, 0.081076, 0.072493, 0.098575, 0.086808, 0.311879]"
O=C(O)CCn1c(=O)n2n(c1=O)[C@H](C(=O)O)C=CC2,"[-0.532012, 0.700706, -0.560109, -0.336142, 0.036122, -0.250127, 0.551791, -0.531485, -0.148832, -0.153112, 0.556652, -0.52301, -0.001665, 0.648079, -0.554242, -0.520671, -0.146927, -0.108016, -0.022107, 0.423179, 0.138674, 0.138116, 0.09789, 0.098576, 0.10895, 0.43021, 0.129587, 0.127116, 0.111618, 0.091192]"
CC(C)(C)CC(CO)NC(=O)c1occc1-c1ccccc1,"[-0.388619, 0.270441, -0.381651, -0.381884, -0.24799, 0.129447, 0.049121, -0.540988, -0.441086, 0.522779, -0.557132, 0.033952, -0.133973, 0.037678, -0.243213, -0.029577, 0.080387, -0.131194, -0.082738, -0.103113, -0.088331, -0.137249, 0.106709, 0.105781, 0.109827, 0.10081, 0.108941, 0.109035, 0.104994, 0.103327, 0.100028, 0.076882, 0.076839, 0.057846, 0.078226, 0.044991, 0.362795, 0.315563, 0.121684, 0.151953, 0.106096, 0.104008, 0.103066, 0.107104, 0.108426]"
S=c1[nH]cnc2sc(Nc3ccccc3)nc12,"[-0.503255, 0.249985, -0.26784, 0.254016, -0.387183, 0.129719, 0.011326, 0.33179, -0.380271, 0.219847, -0.191571, -0.072462, -0.109888, -0.079175, -0.184479, -0.425555, 0.080776, 0.321469, 0.102833, 0.327892, 0.120952, 0.108066, 0.107821, 0.109182, 0.126003]"
COc1cc(C#CBr)c(OC)c2c1OCO2,"[-0.130535, -0.193736, 0.147396, -0.269114, 0.036713, -0.072612, -0.16969, 0.098902, 0.110805, -0.179044, -0.128729, 0.036187, 0.064392, -0.226939, 0.222733, -0.243947, 0.098374, 0.098501, 0.110102, 0.129049, 0.103591, 0.100076, 0.100357, 0.078779, 0.078389]"
C=CCN(C(C)=O)c1nc(-c2ccccc2)cs1,"[-0.330004, -0.050096, -0.019072, -0.179381, 0.583387, -0.472918, -0.518823, 0.263427, -0.426776, 0.182175, 0.046727, -0.129443, -0.095292, -0.107857, -0.096972, -0.137429, -0.296121, 0.058676, 0.137531, 0.138634, 0.10523, 0.10241, 0.094039, 0.15898, 0.142561, 0.156767, 0.108277, 0.10439, 0.102911, 0.102772, 0.109167, 0.162122]"
O=C1C=C(OC)C(O)(CCCc2ccc(O)cc2)C=C1,"[-0.507823, 0.496135, -0.411189, 0.220432, -0.1834, -0.130319, 0.263807, -0.549661, -0.220755, -0.110654, -0.165025, 0.069827, -0.126925, -0.261612, 0.319543, -0.518234, -0.228381, -0.130699, -0.081498, -0.231223, 0.145361, 0.107465, 0.115408, 0.108324, 0.380117, 0.096721, 0.091516, 0.071158, 0.073832, 0.080314, 0.081947, 0.107714, 0.124383, 0.406465, 0.1314, 0.10847, 0.122192, 0.134866]"
Cc1nc2scc(C3CC3)n2c1CNC1CCCCNC1=O,"[-0.371379, 0.187364, -0.503543, 0.209207, 0.052556, -0.307791, 0.175687, -0.053808, -0.221549, -0.224159, -0.073715, -0.002639, -0.027759, -0.424366, 0.035907, -0.165991, -0.126784, -0.151882, 0.02289, -0.425441, 0.508901, -0.58037, 0.121203, 0.118013, 0.132555, 0.168644, 0.0914, 0.117473, 0.109428, 0.115866, 0.116836, 0.070722, 0.074089, 0.248838, 0.066446, 0.091499, 0.081356, 0.072567, 0.078441, 0.071057, 0.075921, 0.080316, 0.05489, 0.3111]"
Fc1c([C@H](O)C(C(=O)c2ccc(OC)cc2)=C)cccc1,"[-0.1549, 0.274212, -0.077534, 0.215998, -0.566296, -0.041267, 0.407059, -0.463417, -0.080079, -0.044844, -0.239257, 0.287169, -0.202174, -0.133277, -0.219216, -0.069976, -0.290285, -0.120165, -0.125029, -0.070282, -0.234102, 0.043505, 0.364501, 0.113106, 0.124414, 0.101472, 0.112579, 0.100738, 0.134734, 0.104874, 0.142454, 0.140591, 0.111568, 0.10593, 0.108104, 0.139093]"
CC1=C(C)C(=Nc2cccc(C(=O)O)c2)C(C)=C(C)C1=O,"[-0.350021, -0.029084, 0.051824, -0.360638, 0.210665, -0.353471, 0.229194, -0.171549, -0.065129, -0.141481, -0.074861, 0.660058, -0.562206, -0.555312, -0.18171, 0.042135, -0.358987, -0.011597, -0.350227, 0.396628, -0.474919, 0.117943, 0.128707, 0.121479, 0.123631, 0.128916, 0.132854, 0.130618, 0.120789, 0.119127, 0.433655, 0.132233, 0.132069, 0.124568, 0.128301, 0.130974, 0.120546, 0.124278]"
Cc1ccc(C2N=C(N)N=C3Nc4ccccc4C23)o1,"[-0.405843, 0.26627, -0.284405, -0.251007, 0.176535, 0.118227, -0.60221, 0.592319, -0.685939, -0.589053, 0.433632, -0.362483, 0.182076, -0.207515, -0.086045, -0.128378, -0.11807, -0.006725, -0.16081, -0.213865, 0.131033, 0.136795, 0.127168, 0.147869, 0.148556, 0.073867, 0.335209, 0.332879, 0.331022, 0.126453, 0.106065, 0.1049, 0.111656, 0.119818]"
CN(C)C=Cc1nc2nonc2c2c1c(=O)ccn2C,"[-0.236401, 0.061696, -0.244844, 0.072915, -0.349659, 0.312049, -0.461064, 0.276629, -0.296337, 0.080484, -0.202076, 0.020933, 0.144436, -0.191212, 0.422745, -0.509964, -0.292538, 0.02843, 0.05756, -0.238931, 0.119709, 0.119208, 0.109684, 0.122952, 0.10639, 0.108774, 0.093557, 0.117925, 0.145357, 0.122482, 0.134097, 0.123858, 0.121158]"
CCOC(=C(C)C)n1nc([C@H](C)OC)nc1[C@H](C)OC,"[-0.363791, 0.121991, -0.278648, 0.153121, 0.086983, -0.357519, -0.360874, 0.02941, -0.363517, 0.259138, 0.174164, -0.386578, -0.26219, -0.138527, -0.451263, 0.212029, 0.182744, -0.391845, -0.260244, -0.136518, 0.113631, 0.118107, 0.114603, 0.053853, 0.056119, 0.119988, 0.122242, 0.119391, 0.122845, 0.122983, 0.120251, 0.049575, 0.118868, 0.123374, 0.118621, 0.080037, 0.100186, 0.076633, 0.04608, 0.123201, 0.120031, 0.128211, 0.09996, 0.082324, 0.08082]"
CCC(C)C1NC(=O)c2c1n(C)c1ccccc1c2=O,"[-0.324507, -0.107724, 0.029781, -0.365652, 0.064543, -0.500155, 0.568893, -0.561506, -0.306706, 0.17214, -0.02252, -0.220734, 0.153225, -0.192993, -0.063355, -0.108666, -0.074017, -0.108989, 0.418346, -0.516146, 0.103345, 0.104045, 0.100679, 0.069564, 0.073648, 0.066659, 0.103835, 0.109496, 0.115712, 0.075884, 0.316397, 0.122865, 0.124983, 0.118383, 0.119039, 0.11197, 0.112291, 0.117947]"
Cc1nnc(SCC(=O)O)n1C(C)CCN(C)C,"[-0.41284, 0.333529, -0.318615, -0.278768, 0.154072, -0.031958, -0.325403, 0.686352, -0.524012, -0.549422, -0.122652, 0.176326, -0.382216, -0.221132, -0.017028, -0.141559, -0.231896, -0.218511, 0.142785, 0.13196, 0.153447, 0.150897, 0.167243, 0.424819, 0.052335, 0.131574, 0.116932, 0.126047, 0.078847, 0.100868, 0.071621, 0.03451, 0.100471, 0.095513, 0.074429, 0.078971, 0.091595, 0.100867]"
Clc1cc(Nn2c(=S)[nH]c(C)c2C(=O)OC)ccc1,"[-0.137063, 0.182586, -0.261871, 0.222167, -0.283739, 0.048718, 0.304285, -0.5499, -0.323787, 0.240544, -0.39506, -0.159445, 0.578214, -0.508303, -0.256495, -0.123015, -0.199891, -0.042097, -0.199667, 0.144403, 0.277907, 0.342958, 0.139949, 0.141782, 0.141868, 0.107301, 0.111971, 0.10436, 0.110855, 0.11113, 0.129338]"
COC(=O)C1(N(C)Cc2cnnn2C)CCCCC1,"[-0.132597, -0.239017, 0.547816, -0.505321, 0.09177, -0.182617, -0.233251, -0.073315, 0.077662, -0.125691, -0.243167, -0.181676, 0.140431, -0.250729, -0.205001, -0.103055, -0.120577, -0.116369, -0.196285, 0.103522, 0.112837, 0.10493, 0.085807, 0.101993, 0.101265, 0.093682, 0.068592, 0.141695, 0.126313, 0.139558, 0.122782, 0.085377, 0.084672, 0.064413, 0.070756, 0.066103, 0.062579, 0.058713, 0.074684, 0.091685, 0.08903]"
Cc1cc(C(N)CC(C)CC(C)(C)C)c(C)s1,"[-0.356013, 0.094528, -0.246553, -0.040108, 0.199975, -0.721673, -0.21758, 0.093834, -0.368172, -0.214801, 0.265608, -0.382032, -0.383294, -0.387489, 0.034415, -0.351969, -0.049641, 0.129988, 0.120183, 0.119379, 0.124553, 0.047937, 0.278179, 0.284505, 0.074892, 0.081969, 0.040591, 0.098776, 0.099172, 0.103346, 0.066377, 0.072816, 0.103569, 0.097184, 0.102236, 0.100958, 0.101477, 0.101777, 0.106067, 0.104275, 0.103219, 0.120741, 0.123824, 0.122977]"
FCCC12NC(Cc3ccccc31)c1ccccc12,"[-0.208776, 0.125402, -0.242664, 0.196731, -0.51124, 0.130576, -0.213414, 0.078727, -0.153597, -0.105651, -0.106464, -0.141839, -0.007252, 0.007686, -0.148906, -0.104097, -0.104376, -0.129566, -0.016152, 0.051029, 0.056052, 0.100593, 0.112153, 0.253688, 0.067541, 0.095194, 0.0939, 0.109867, 0.100706, 0.10274, 0.099037, 0.110272, 0.101068, 0.100567, 0.100465]"
Cc1c(I)ccnc1Cl,"[-0.361769, 0.047236, 0.050341, -0.054069, -0.179558, 0.119716, -0.368578, 0.246107, -0.116211, 0.129517, 0.129276, 0.124996, 0.132424, 0.100571]"
CC(=O)NC(NC(C)=O)c1coc2ccc(F)cc2c1=O,"[-0.474885, 0.64295, -0.598448, -0.511561, 0.302766, -0.498335, 0.654379, -0.481695, -0.586407, -0.22055, 0.126661, -0.140828, 0.220579, -0.158829, -0.180415, 0.294128, -0.156815, -0.210449, -0.098069, 0.397925, -0.480327, 0.15603, 0.154754, 0.142965, 0.30941, 0.050494, 0.314388, 0.157071, 0.151557, 0.156981, 0.117062, 0.144531, 0.15119, 0.151793]"
O=C(OCC)[C@H]1[C@@]2(C)OC(=N)[C@](C#N)(C2(C#N)C#N)[C@@H]1C,"[-0.50831, 0.607482, -0.280979, 0.119956, -0.366314, -0.258397, 0.310337, -0.432128, -0.291198, 0.453453, -0.645285, -0.042208, 0.286188, -0.375871, -0.028343, 0.267241, -0.348866, 0.279027, -0.352633, 0.037498, -0.366078, 0.070892, 0.071201, 0.117451, 0.118369, 0.121754, 0.140748, 0.149118, 0.151734, 0.153721, 0.35635, 0.099521, 0.128962, 0.138215, 0.117394]"
OCC[C@H]1[C@@H]2CNC[C@]12c1ccc(Cl)c(Cl)c1,"[-0.554455, 0.129672, -0.187123, -0.079562, -0.131628, 0.005203, -0.434447, -0.028636, 0.013563, 0.086016, -0.124273, -0.136135, 0.082233, -0.112657, 0.097898, -0.109348, -0.193299, 0.366315, 0.064256, 0.033575, 0.07358, 0.088753, 0.078115, 0.100215, 0.06878, 0.057364, 0.235745, 0.073394, 0.061986, 0.114457, 0.128997, 0.131445]"
COCc1oc(C(C)C)cc1C(=O)N1CCNCC1,"[-0.128649, -0.250525, -0.014735, 0.170694, -0.175183, 0.204424, 0.060607, -0.357679, -0.359955, -0.296639, -0.163396, 0.487763, -0.545695, -0.185247, -0.051473, -0.011119, -0.431214, -0.006811, -0.056815, 0.091032, 0.077309, 0.085266, 0.087644, 0.076221, 0.071079, 0.109268, 0.11091, 0.104956, 0.113173, 0.106082, 0.109685, 0.152504, 0.068364, 0.090638, 0.074789, 0.060527, 0.240199, 0.076889, 0.065577, 0.061755, 0.077782]"
COc1nc(=O)n(C2CCCCO2)cc1I,"[-0.11188, -0.196816, 0.456546, -0.557467, 0.642933, -0.58809, -0.1622, 0.294064, -0.23096, -0.110479, -0.17478, 0.07375, -0.325392, 0.091282, -0.201995, -0.05043, 0.110534, 0.106912, 0.106774, 0.052476, 0.099009, 0.105785, 0.07454, 0.080291, 0.081567, 0.085861, 0.052026, 0.071115, 0.125022]"
Brc1cccnc1I,"[-0.080995, 0.040058, -0.067175, -0.127767, 0.106596, -0.305521, 0.153946, -0.081742, 0.135058, 0.130514, 0.097029]"
O=C1CC2(CCC3C(C(=O)NCc4cccnc4)C23)Oc2ccccc21,"[-0.483513, 0.474324, -0.356255, 0.314841, -0.22687, -0.128304, -0.113806, -0.146034, 0.555795, -0.558987, -0.409631, -0.008651, 0.026183, -0.087337, -0.142556, 0.086742, -0.346898, 0.03492, -0.162621, -0.281969, 0.274879, -0.221169, -0.040422, -0.140155, -0.058981, -0.178014, 0.142161, 0.132746, 0.098261, 0.094676, 0.085025, 0.081844, 0.102683, 0.132747, 0.289257, 0.084541, 0.095705, 0.12144, 0.12065, 0.083056, 0.085317, 0.108947, 0.137027, 0.107105, 0.110267, 0.111031]"
CC(=O)OCN1C(=O)N(COC(C)=O)C2C1N(C)C(=O)N2C,"[-0.500585, 0.69643, -0.554299, -0.324424, 0.175344, -0.314187, 0.603143, -0.488935, -0.315279, 0.171334, -0.324228, 0.693749, -0.496888, -0.554858, 0.126682, 0.124317, -0.228341, -0.200505, 0.577136, -0.534458, -0.230269, -0.199348, 0.152138, 0.163037, 0.166296, 0.086989, 0.089022, 0.088027, 0.093229, 0.150211, 0.165998, 0.163565, 0.055298, 0.054006, 0.113498, 0.119952, 0.102128, 0.100815, 0.113581, 0.120679]"
CC(C)c1cc(=O)n2c(C3CCNCC3)nnc2[nH]1,"[-0.357265, 0.055577, -0.356661, 0.29302, -0.436446, 0.560461, -0.523032, -0.221415, 0.263119, -0.031934, -0.181424, 0.027828, -0.451062, 0.017858, -0.17692, -0.284418, -0.383089, 0.407627, -0.353073, 0.116201, 0.115169, 0.112721, 0.070261, 0.114344, 0.116238, 0.112391, 0.163515, 0.081241, 0.078481, 0.078036, 0.060322, 0.060841, 0.239411, 0.052946, 0.062702, 0.076374, 0.080774, 0.339279]"
CN=CNc1cc(-c2ccccc2)nn1-c1ccccc1,"[-0.172972, -0.367475, 0.241809, -0.375583, 0.269806, -0.410954, 0.164389, 0.047616, -0.132948, -0.100602, -0.106644, -0.09718, -0.123064, -0.359455, 0.044379, 0.156979, -0.177008, -0.077996, -0.104981, -0.077475, -0.161297, 0.076837, 0.100229, 0.100626, 0.085862, 0.293773, 0.15107, 0.109703, 0.104609, 0.102382, 0.105371, 0.106551, 0.127195, 0.110524, 0.10789, 0.111355, 0.12668]"
Cc1ccccc1C(C)N1C(=O)c2ccccc2S1(=O)=O,"[-0.381568, 0.136782, -0.167786, -0.09597, -0.11066, -0.139108, -0.028234, 0.192227, -0.385634, -0.368876, 0.497134, -0.474326, -0.051352, -0.066319, -0.066419, -0.07102, -0.058664, -0.116471, 1.137196, -0.542785, -0.543977, 0.112821, 0.122057, 0.112644, 0.105676, 0.103162, 0.105457, 0.104494, 0.070412, 0.125487, 0.12958, 0.119317, 0.125377, 0.120136, 0.121494, 0.127716]"
Nc1nc2[nH]cc(CNC3C=CC(O)C3O)c2c(=O)[nH]1,"[-0.699587, 0.611406, -0.602401, 0.355099, -0.283195, -0.102139, 0.019552, 0.004104, -0.45427, 0.086974, -0.126384, -0.210982, 0.19297, -0.547117, 0.134494, -0.569058, -0.305843, 0.565136, -0.581705, -0.480025, 0.352464, 0.351436, 0.324006, 0.111907, 0.073668, 0.065753, 0.228521, 0.066643, 0.118189, 0.124692, 0.055081, 0.375346, 0.045606, 0.358146, 0.341514]"
CN(C)C1=C(C(=O)Nc2ccccc2)S(=O)(=O)c2ccccc21,"[-0.22431, -0.118592, -0.227386, 0.185795, -0.311345, 0.566181, -0.50765, -0.399564, 0.249645, -0.203949, -0.085654, -0.128055, -0.078431, -0.195156, 1.081216, -0.546399, -0.54678, -0.117863, -0.063499, -0.076943, -0.079197, -0.102852, 0.000451, 0.113587, 0.117044, 0.091541, 0.113691, 0.119012, 0.09124, 0.254003, 0.114371, 0.10586, 0.103534, 0.104759, 0.126896, 0.125887, 0.119591, 0.117113, 0.112207]"
OC1Cc2ccccc2C1c1ccc2oc(C3CC3)nc2c1,"[-0.582098, 0.261756, -0.25178, 0.072146, -0.156293, -0.105926, -0.112156, -0.13987, 0.029633, -0.105696, 0.073142, -0.142693, -0.189025, 0.162872, -0.227708, 0.408247, -0.107389, -0.209025, -0.210664, -0.484109, 0.138445, -0.209726, 0.376694, 0.023963, 0.101446, 0.093162, 0.106203, 0.097945, 0.102016, 0.109631, 0.096749, 0.105436, 0.134943, 0.121947, 0.121323, 0.122511, 0.122196, 0.122644, 0.129109]"
NC(c1nnc(C(O)CO)o1)c1c(F)cccc1F,"[-0.679956, 0.130106, 0.299312, -0.297938, -0.303583, 0.304832, 0.120687, -0.542342, 0.036815, -0.508921, -0.225394, -0.198539, 0.288494, -0.145961, -0.254812, -0.023224, -0.251964, 0.279379, -0.125379, 0.294052, 0.302747, 0.100539, 0.096692, 0.38128, 0.070889, 0.081388, 0.367472, 0.144998, 0.113717, 0.14461]"
[O-][N+](=O)c1ccc([C@H](O)[C@H](N=Cc2ccc(OC)cc2)CO)cc1,"[-0.396931, 0.58089, -0.395993, 0.041802, -0.109294, -0.12172, 0.049637, 0.176978, -0.550932, 0.044881, -0.369414, 0.10472, 0.007542, -0.082119, -0.215133, 0.273131, -0.20864, -0.131628, -0.244033, -0.093748, 0.076331, -0.538915, -0.113867, -0.109042, 0.130983, 0.12007, 0.050052, 0.380393, 0.058647, 0.065629, 0.10517, 0.131853, 0.098536, 0.098464, 0.111417, 0.123488, 0.11091, 0.048264, 0.072049, 0.365851, 0.122717, 0.131002]"
Nc1nc2c(ncn2CCCC(F)(F)P(=O)(O)O)c(=O)[nH]1,"[-0.691223, 0.617897, -0.586751, 0.276982, -0.119941, -0.427542, 0.100588, -0.046125, -0.026497, -0.136871, -0.246408, 0.288782, -0.211544, -0.184545, 1.241578, -0.780282, -0.663452, -0.671536, 0.535209, -0.602024, -0.458857, 0.3642, 0.373076, 0.133056, 0.09485, 0.08834, 0.099876, 0.086733, 0.132363, 0.132088, 0.467871, 0.472376, 0.347735]"
O=C(NN(C(=O)C)C(CC(=O)C1C(C)(C)CC=CC1C)C)N,"[-0.585388, 0.720158, -0.427007, -0.103176, 0.564675, -0.560751, -0.465683, 0.177148, -0.343501, 0.49084, -0.434232, -0.186036, 0.224286, -0.396701, -0.388179, -0.175926, -0.103603, -0.161165, 0.089318, -0.367172, -0.407369, -0.750772, 0.298244, 0.158622, 0.13908, 0.154704, 0.069761, 0.129968, 0.105804, 0.082972, 0.11241, 0.109781, 0.103135, 0.104319, 0.097832, 0.111744, 0.08699, 0.082921, 0.0897, 0.094163, 0.05204, 0.11597, 0.103345, 0.112104, 0.10429, 0.12347, 0.129995, 0.35862, 0.358257]"
O=S1(=O)CC2Nc3ccccc3NC2N1Cc1ccccc1,"[-0.575911, 1.184745, -0.589104, -0.354527, 0.121263, -0.423769, 0.135117, -0.201898, -0.120432, -0.117913, -0.200512, 0.140773, -0.441734, 0.191336, -0.364383, -0.035083, 0.072226, -0.135534, -0.094227, -0.104263, -0.091597, -0.146218, 0.164794, 0.166127, 0.068537, 0.281695, 0.119412, 0.102322, 0.100849, 0.121242, 0.279531, 0.043307, 0.075271, 0.100224, 0.107565, 0.104045, 0.103128, 0.104158, 0.109439]"
O=c1n2c3n(cnc3c(=N)n1C)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C2,"[-0.586157, 0.57708, -0.180469, 0.1894, -0.115875, 0.107138, -0.415652, -0.060571, 0.395775, -0.751697, -0.168354, -0.211146, 0.213037, -0.3236, 0.122961, 0.128656, -0.562772, 0.1008, -0.540375, -0.083757, 0.134065, 0.315978, 0.120241, 0.132538, 0.1195, 0.093237, 0.09554, 0.062096, 0.404327, 0.085848, 0.385597, 0.10505, 0.11156]"
CS(=O)(=O)c1scc(-c2cccs2)c1C#N,"[-0.519142, 1.165025, -0.567404, -0.587246, -0.230047, 0.239204, -0.211591, 0.059575, -0.020146, -0.153404, -0.108949, -0.183656, 0.074102, 0.007157, 0.27638, -0.405141, 0.180388, 0.194473, 0.189029, 0.179034, 0.135803, 0.130949, 0.155606]"
CCc1ccsc1C(=O)NC1CCCCC1C(=O)O,"[-0.322594, -0.102337, 0.084758, -0.179144, -0.185156, 0.11175, -0.188886, 0.57031, -0.572558, -0.443543, 0.145304, -0.184791, -0.123543, -0.121089, -0.128545, -0.173663, 0.662039, -0.569354, -0.542407, 0.101662, 0.107762, 0.10513, 0.07649, 0.084451, 0.132941, 0.154329, 0.299436, 0.047706, 0.084988, 0.086603, 0.066834, 0.077209, 0.077485, 0.071107, 0.080659, 0.088767, 0.099634, 0.420252]"
O=C1O[C@]2(O)C(=C1C)C[C@H]1[C@@]3(O[C@]3(C)[C@@H]2O)CC[C@@]1(O)C,"[-0.511327, 0.564512, -0.359877, 0.422238, -0.59976, 0.014395, -0.077711, -0.325145, -0.151801, -0.139306, 0.1994, -0.3191, 0.186801, -0.409368, 0.064888, -0.525375, -0.193074, -0.197396, 0.382701, -0.595708, -0.44386, 0.4144, 0.122044, 0.120359, 0.119095, 0.096345, 0.107981, 0.078836, 0.133651, 0.129499, 0.126368, 0.057079, 0.384651, 0.090954, 0.094313, 0.097568, 0.091825, 0.372645, 0.119338, 0.12781, 0.12911]"
CC(C)(C)CNC1(Cc2cc(C(C)(C)O)on2)COC1,"[-0.37912, 0.246578, -0.387129, -0.382727, -0.036105, -0.456152, 0.21529, -0.26604, 0.233944, -0.334207, 0.181658, 0.375103, -0.435488, -0.437415, -0.580954, -0.070523, -0.289355, -0.014951, -0.307765, -0.020925, 0.103875, 0.095136, 0.105335, 0.104974, 0.102999, 0.107253, 0.110778, 0.105553, 0.106677, 0.067652, 0.038254, 0.246287, 0.114514, 0.115971, 0.165912, 0.125888, 0.133115, 0.126406, 0.12661, 0.131196, 0.126929, 0.391534, 0.076647, 0.067337, 0.068802, 0.080649]"
O=C(n1c2nc(-c3ccc(OC)cc3)ccc2cc1)N,"[-0.605077, 0.717105, -0.185834, 0.281612, -0.413461, 0.22383, -0.00877, -0.099531, -0.21465, 0.264743, -0.215506, -0.130715, -0.243885, -0.097388, -0.213493, -0.071604, -0.014088, -0.236035, -0.007233, -0.702965, 0.110169, 0.129062, 0.109552, 0.096083, 0.096394, 0.122244, 0.106914, 0.121541, 0.121767, 0.144671, 0.12921, 0.322183, 0.363155]"
CCNCCN=C1c2ccccc2[C@H]2C[C@H]2c2ccccc21,"[-0.362134, 0.066876, -0.446439, 0.003867, -0.008479, -0.378404, 0.219868, -0.027394, -0.122673, -0.098548, -0.09208, -0.12751, 0.062777, -0.082666, -0.252794, -0.067273, 0.062911, -0.143159, -0.102429, -0.101775, -0.129577, -0.021146, 0.097224, 0.104319, 0.101635, 0.046739, 0.049996, 0.239341, 0.071274, 0.04252, 0.058752, 0.067185, 0.110591, 0.105076, 0.102713, 0.107166, 0.085175, 0.123608, 0.112444, 0.095311, 0.109227, 0.102702, 0.10508, 0.110104]"
O=C(O)CCC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3,"[-0.536919, 0.700578, -0.561287, -0.306819, -0.162379, 0.047619, 0.042088, -0.099094, -0.235158, 0.292596, -0.171845, -0.236671, -0.111732, -0.007604, -0.189855, 0.046195, -0.194848, 0.045054, -0.190531, -0.190068, -0.006739, -0.187655, 0.410013, 0.123292, 0.114669, 0.085751, 0.078523, 0.103986, 0.140094, 0.139095, 0.108311, 0.051004, 0.075256, 0.077022, 0.044545, 0.070255, 0.068667, 0.04745, 0.07289, 0.068778, 0.067803, 0.073225, 0.044102, 0.075585, 0.074757]"
CCOC(OCC)c1cnc2nc(NC(C)=O)[nH]c(=O)c2n1,"[-0.362739, 0.122693, -0.324319, 0.273928, -0.31797, 0.115457, -0.357487, 0.111933, 0.088328, -0.336312, 0.351559, -0.556513, 0.579052, -0.47418, 0.667084, -0.495865, -0.526114, -0.445448, 0.534661, -0.511842, -0.03281, -0.28023, 0.111492, 0.110695, 0.113484, 0.048307, 0.051916, 0.032662, 0.048783, 0.05089, 0.11329, 0.111713, 0.112346, 0.109138, 0.33747, 0.162279, 0.158776, 0.162919, 0.340972]"
COC(=O)c1c(C(=O)OC)c(OC)c2ccccc2c1OC,"[-0.12757, -0.243018, 0.602525, -0.508242, -0.162831, -0.164903, 0.597876, -0.505619, -0.239616, -0.130776, 0.187911, -0.23441, -0.131465, -0.00537, -0.121334, -0.086394, -0.087302, -0.121395, -0.010266, 0.187145, -0.2336, -0.130785, 0.112558, 0.108489, 0.105622, 0.108348, 0.113165, 0.106959, 0.107045, 0.089492, 0.089282, 0.110375, 0.11057, 0.110126, 0.112887, 0.105755, 0.087911, 0.090853]"
O=C1NCc2c(Cl)c(O)cc(I)c21,"[-0.57216, 0.539961, -0.413479, -0.015807, 0.046104, -0.047313, -0.078889, 0.301532, -0.452258, -0.24305, 0.082416, -0.06338, -0.139191, 0.323286, 0.095025, 0.095104, 0.391659, 0.150439]"
Nc1ccc(C(c2ccc(N)cc2)C2NC(=O)c3ccccc32)cc1,"[-0.68254, 0.293568, -0.225756, -0.123025, 0.037945, -0.089781, 0.039421, -0.118973, -0.223463, 0.293309, -0.668304, -0.224021, -0.129269, 0.098857, -0.45262, 0.534612, -0.58209, -0.089632, -0.09021, -0.107912, -0.077126, -0.13147, 0.041206, -0.130776, -0.221698, 0.32328, 0.322747, 0.116985, 0.098553, 0.075065, 0.095526, 0.11649, 0.314177, 0.314657, 0.116624, 0.106181, 0.065597, 0.310598, 0.115559, 0.107592, 0.105846, 0.102424, 0.107224, 0.114621]"
Cc1cc2ccccc2n1S(=O)(=O)c1ccccc1,"[-0.403961, 0.25075, -0.319858, 0.039086, -0.14304, -0.124114, -0.106997, -0.193433, 0.142367, -0.28686, 1.13328, -0.535142, -0.528933, -0.118767, -0.069968, -0.084284, -0.065231, -0.086478, -0.079898, 0.124404, 0.138779, 0.138635, 0.148735, 0.111734, 0.101655, 0.104162, 0.125015, 0.114454, 0.118843, 0.114006, 0.118018, 0.123043]"
COc1c(Cl)cnn(-c2ccc(C)cc2)c1=O,"[-0.139855, -0.129783, 0.08255, 0.000352, -0.071342, -0.018592, -0.216464, 0.027264, 0.136137, -0.147521, -0.144469, 0.157979, -0.373389, -0.154565, -0.160601, 0.386626, -0.508989, 0.113989, 0.104275, 0.105511, 0.12251, 0.128048, 0.110961, 0.118642, 0.119305, 0.116309, 0.112811, 0.122303]"
CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Br)c1,"[-0.406505, 0.380278, -0.419856, -0.402338, -0.463904, -0.066385, 0.189869, -0.547418, 0.032914, -0.182449, 0.038256, -0.111025, 0.205339, -0.641259, 0.000791, -0.110647, -0.184773, 0.111693, 0.107342, 0.114751, 0.110834, 0.114877, 0.111948, 0.119126, 0.112955, 0.110248, 0.246252, 0.082508, 0.063866, 0.036327, 0.350433, 0.131817, 0.320748, 0.322088, 0.121296]"
O=C(OC1CN2CCC1CC2)C(O)(CN1CCCC1)c1ccccc1,"[-0.515609, 0.530825, -0.285874, 0.16084, -0.091188, -0.244227, -0.026283, -0.175296, -0.031114, -0.177517, -0.022803, 0.161643, -0.536193, -0.102693, -0.190163, -0.026443, -0.138252, -0.14402, -0.025364, 0.012491, -0.137666, -0.101286, -0.103584, -0.095409, -0.111206, 0.051407, 0.086761, 0.077162, 0.064448, 0.064089, 0.073699, 0.078561, 0.070361, 0.075841, 0.071943, 0.063551, 0.066705, 0.377901, 0.09023, 0.076507, 0.069996, 0.052387, 0.068108, 0.066538, 0.06889, 0.071304, 0.052026, 0.067276, 0.102688, 0.100901, 0.100066, 0.102219, 0.104828]"
CS(=O)(=O)c1sc(C#N)c2c1C(=O)CC(c1ccccc1)C2,"[-0.518659, 1.174365, -0.596496, -0.568232, -0.182304, 0.207925, -0.087606, 0.294133, -0.408528, 0.100813, -0.092459, 0.479669, -0.446819, -0.296049, 0.020525, 0.071011, -0.156184, -0.086758, -0.108603, -0.089748, -0.150157, -0.204031, 0.190237, 0.1876, 0.18742, 0.124859, 0.128264, 0.071227, 0.107715, 0.102682, 0.105873, 0.105815, 0.105755, 0.113235, 0.113512]"
CCN(CC)C(=O)c1scc(Br)c1Br,"[-0.355505, 0.031362, -0.168109, 0.025004, -0.352334, 0.47555, -0.540355, -0.145756, 0.165819, -0.22705, 0.056443, -0.077009, 0.020476, -0.045352, 0.113749, 0.104418, 0.119898, 0.088577, 0.064449, 0.069228, 0.0632, 0.111167, 0.11877, 0.105539, 0.17782]"
CCN(CC)Cc1cc(C(C)(C)C)oc1C(=O)O,"[-0.351272, 0.01711, -0.1953, 0.01968, -0.352583, -0.065196, 0.063855, -0.308588, 0.219474, 0.199938, -0.380545, -0.375049, -0.378997, -0.157336, -0.042483, 0.607918, -0.558188, -0.543164, 0.106946, 0.104391, 0.100576, 0.06162, 0.041801, 0.039066, 0.065242, 0.105461, 0.106783, 0.10239, 0.064807, 0.091766, 0.147564, 0.113446, 0.114447, 0.116072, 0.116101, 0.110618, 0.110778, 0.115343, 0.117224, 0.110208, 0.418076]"
COc1ccc(N(C(=O)C2CCCO2)C(C)C2CC2)cc1,"[-0.129052, -0.219813, 0.259486, -0.210486, -0.128494, 0.162071, -0.243116, 0.444205, -0.545796, 0.091522, -0.178234, -0.1475, 0.067272, -0.30754, 0.161718, -0.387474, -0.058456, -0.228965, -0.238216, -0.126532, -0.235352, 0.092881, 0.094952, 0.10894, 0.12864, 0.120822, 0.058478, 0.088, 0.08705, 0.077487, 0.083919, 0.047935, 0.059543, 0.047622, 0.113656, 0.114504, 0.119193, 0.085175, 0.110555, 0.107847, 0.111707, 0.109063, 0.112983, 0.117797]"
CC[C@@]12CCN(C)[C@@H](Cc3ccc(OC(C)=O)cc31)[C@@H]2OC(C)=O,"[-0.322994, -0.123826, 0.057801, -0.192873, -0.023863, -0.189624, -0.229053, 0.050064, -0.222505, 0.055832, -0.12273, -0.208914, 0.250475, -0.312695, 0.695651, -0.504175, -0.550655, -0.243548, 0.029858, 0.109535, -0.30653, 0.690556, -0.496535, -0.564915, 0.100207, 0.104854, 0.105401, 0.067227, 0.078866, 0.090876, 0.089056, 0.072067, 0.042669, 0.103428, 0.075197, 0.099392, 0.062505, 0.094522, 0.100217, 0.109712, 0.135533, 0.163579, 0.161657, 0.16209, 0.126614, 0.062426, 0.150484, 0.157872, 0.159215]"
O=C1NNC(c2ccc(N)cc2)c2c(cc3c(c2)OCO3)C1,"[-0.578421, 0.563568, -0.345092, -0.306913, 0.072392, 3.7e-05, -0.107731, -0.231724, 0.308407, -0.691701, -0.236252, -0.117234, -0.011716, 0.073094, -0.253984, 0.156374, 0.149627, -0.236351, -0.254826, 0.230467, -0.258379, -0.289616, 0.301424, 0.235411, 0.051247, 0.102017, 0.117994, 0.334725, 0.334623, 0.119801, 0.105963, 0.139727, 0.129958, 0.067858, 0.072958, 0.129291, 0.122974]"
O=C(Nc1nc2ccsc2s1)c1ccccc1,"[-0.498374, 0.539418, -0.412996, 0.330369, -0.442066, 0.186791, -0.178369, -0.187562, 0.098421, -0.151488, 0.051651, -0.050998, -0.114011, -0.089342, -0.084997, -0.092609, -0.101861, 0.330211, 0.146351, 0.156014, 0.111234, 0.111413, 0.109967, 0.112635, 0.120198]"
S=c1n(N)c(C23CC4CC(C2)CC(C3)C4)n[nH]1,"[-0.595414, 0.285109, 0.044975, -0.488934, 0.215681, 0.097456, -0.203631, 0.046139, -0.194065, 0.048023, -0.208718, -0.192181, 0.047878, -0.2057, -0.19424, -0.307894, -0.1693, 0.290143, 0.291265, 0.079174, 0.079413, 0.050743, 0.072906, 0.071701, 0.049251, 0.083073, 0.077844, 0.073179, 0.072522, 0.048653, 0.076566, 0.081719, 0.071176, 0.072585, 0.332904]"
CCN1C(=O)/C(=C/c2ccc[nH]2)SC1=Nc1cccc(C(=O)O)c1,"[-0.351939, 0.047855, -0.169556, 0.477167, -0.512667, -0.119585, -0.136117, 0.158274, -0.212227, -0.207452, 0.008764, -0.246947, -0.064424, 0.300934, -0.416744, 0.240584, -0.161611, -0.079564, -0.114684, -0.051991, 0.646176, -0.564205, -0.551433, -0.181103, 0.115213, 0.110154, 0.119672, 0.087882, 0.081617, 0.13868, 0.143887, 0.133867, 0.119357, 0.299758, 0.123177, 0.113175, 0.115946, 0.43058, 0.129529]"
Cc1ccc(-c2cnnc(N(C)C(C)c3ccon3)n2)o1,"[-0.415911, 0.322457, -0.280047, -0.173315, 0.117023, 0.201072, -0.093204, -0.120642, -0.315621, 0.428678, -0.122732, -0.215603, 0.11235, -0.380689, 0.157101, -0.284981, 0.059661, -0.03774, -0.252497, -0.429932, -0.191424, 0.137125, 0.147057, 0.139258, 0.155659, 0.148573, 0.113325, 0.105857, 0.118241, 0.100666, 0.078515, 0.128983, 0.127246, 0.116553, 0.163407, 0.135529]"
[S+](O)(C1=CC(=O)c2c(c(OC)ccc2OC)C1=O)CC,"[0.702661, -0.50008, -0.149347, -0.111995, 0.44004, -0.414705, -0.155616, -0.152219, 0.261946, -0.161849, -0.143798, -0.159232, -0.14912, 0.258332, -0.161056, -0.144084, 0.420723, -0.436025, -0.211159, -0.321698, 0.458532, 0.158105, 0.107769, 0.109016, 0.122808, 0.138854, 0.134913, 0.108582, 0.107291, 0.123166, 0.167367, 0.155749, 0.148265, 0.127354, 0.120511]"
Cc1ccc(S(=O)(=O)Oc2ccccc2N)cc1,"[-0.38555, 0.189255, -0.153694, -0.074226, -0.134733, 1.1818, -0.552457, -0.547728, -0.358335, 0.151958, -0.177997, -0.131066, -0.091627, -0.221279, 0.203711, -0.642565, -0.061445, -0.155015, 0.126091, 0.122893, 0.129335, 0.122654, 0.123917, 0.134051, 0.10474, 0.105108, 0.12073, 0.311511, 0.319614, 0.118132, 0.122218]"
C=C1C/C(=C\C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@]1(C)O)[C@H]23,"[-0.355612, 0.089519, -0.183471, -0.077621, -0.048523, -0.325962, 0.579851, -0.536724, -0.296843, 0.16648, -0.213448, -0.015101, -0.234783, -0.016133, -0.187473, 0.017678, 0.046111, -0.261802, 0.526345, -0.504795, 0.222331, -0.422001, -0.553305, 0.027494, 0.137031, 0.146929, 0.097229, 0.10596, 0.102302, 0.119373, 0.120546, 0.11538, 0.028487, 0.09011, 0.100158, 0.071856, 0.049938, 0.065638, 0.060183, 0.126514, 0.090227, 0.08745, 0.140001, 0.131888, 0.135604, 0.384667, 0.050315]"
CN(C(=O)OC(C)(C)C)C1(C)CCN(Cn2cc(Cl)cn2)CC1,"[-0.215422, -0.255553, 0.674822, -0.577427, -0.3611, 0.453098, -0.423488, -0.436437, -0.434776, 0.291231, -0.423617, -0.220626, -0.023152, -0.196476, 0.04033, 0.155598, -0.154365, 0.031889, -0.106253, -0.083617, -0.326361, -0.013358, -0.235927, 0.094413, 0.118244, 0.100508, 0.120221, 0.120638, 0.120458, 0.125581, 0.121217, 0.120243, 0.124546, 0.121132, 0.12464, 0.119146, 0.128001, 0.104236, 0.096589, 0.087542, 0.077444, 0.049577, 0.085316, 0.083133, 0.1412, 0.137145, 0.054078, 0.078298, 0.088061, 0.099377]"
CCOC(=O)c1c(N)oc(C(F)(F)F)c1C(=O)OCC,"[-0.368276, 0.123338, -0.306295, 0.597182, -0.524972, -0.323069, 0.489349, -0.648545, -0.181023, -0.069089, 0.751025, -0.239735, -0.234688, -0.250312, -0.078812, 0.61094, -0.504475, -0.29242, 0.128227, -0.380724, 0.12057, 0.114778, 0.115723, 0.063823, 0.06689, 0.369142, 0.35222, 0.066069, 0.072754, 0.12313, 0.11928, 0.117996]"
Nc1ncc(Cl)c(C(F)(F)F)c1I,"[-0.644803, 0.424178, -0.372232, 0.061091, 0.071892, -0.099013, -0.145024, 0.770366, -0.24513, -0.233837, -0.244793, -0.110727, -0.014748, 0.348777, 0.322869, 0.111133]"
C=C[C@H](CC(=O)Nc1nc(C)c[nH]1)c1ccccc1,"[-0.317663, -0.067329, 0.007963, -0.300305, 0.590063, -0.550396, -0.45737, 0.467275, -0.56047, 0.223075, -0.373464, -0.168949, -0.321671, 0.077255, -0.152182, -0.089987, -0.111938, -0.089126, -0.149007, 0.141097, 0.134099, 0.100617, 0.074605, 0.119666, 0.120675, 0.307867, 0.126935, 0.117292, 0.116232, 0.130437, 0.332177, 0.106829, 0.104256, 0.104722, 0.102767, 0.103954]"
CCCCN(C(=N)N1CCCCC1)c1nc(C)c([N+](=O)[O-])c(=O)[nH]1,"[-0.326408, -0.070641, -0.161623, -0.00541, -0.243655, 0.492562, -0.731213, -0.196482, -0.010098, -0.147025, -0.117313, -0.148291, -0.020013, 0.53148, -0.49774, 0.384636, -0.408626, -0.261787, 0.616682, -0.415552, -0.435972, 0.550746, -0.529185, -0.435311, 0.09849, 0.103196, 0.101531, 0.068387, 0.063222, 0.077935, 0.087263, 0.097716, 0.079912, 0.31371, 0.068687, 0.066292, 0.076941, 0.088329, 0.067994, 0.068269, 0.074761, 0.079792, 0.068343, 0.078204, 0.132221, 0.147037, 0.149007, 0.328998]"
COCCNC(=O)C1c2c(ncn2C(C)C)CCN1CC1CC1,"[-0.133102, -0.258526, 0.031529, -0.007364, -0.426509, 0.508698, -0.532248, -0.04405, -0.008091, 0.133661, -0.469896, 0.082888, -0.055617, 0.217942, -0.392783, -0.39736, -0.189709, -0.019203, -0.20271, -0.045694, -0.019357, -0.244553, -0.242233, 0.079949, 0.098421, 0.076372, 0.055192, 0.063556, 0.079102, 0.089999, 0.273998, 0.063381, 0.105153, 0.052302, 0.123824, 0.11768, 0.11584, 0.119524, 0.124534, 0.115946, 0.093573, 0.103728, 0.045576, 0.074594, 0.061373, 0.061352, 0.079141, 0.11027, 0.109839, 0.108408, 0.111663]"
Cc1cc(C(=O)OC(C(=O)O)(c2ccccc2)c2ccccc2)oc1C,"[-0.342972, 0.013534, -0.220638, 0.021824, 0.535221, -0.525026, -0.295337, 0.114729, 0.615581, -0.540953, -0.518627, 0.021857, -0.111155, -0.104027, -0.100553, -0.101067, -0.120293, 0.024043, -0.131655, -0.093804, -0.101744, -0.098701, -0.122977, -0.167428, 0.245748, -0.406962, 0.120029, 0.119474, 0.128513, 0.161593, 0.440755, 0.108855, 0.111113, 0.109383, 0.109348, 0.110813, 0.112748, 0.111439, 0.110091, 0.111389, 0.115325, 0.141801, 0.145574, 0.143139]"
[O-][n+]1c(-c2ccccc2)nnc2c1C(C)(C)CC(C)(C)C2,"[-0.413303, 0.277473, 0.180204, 0.012592, -0.110304, -0.096203, -0.085911, -0.094821, -0.110588, -0.214775, -0.230541, 0.173798, 0.016443, 0.20395, -0.391998, -0.386037, -0.239859, 0.24269, -0.391585, -0.391084, -0.247549, 0.109257, 0.107515, 0.105196, 0.108199, 0.111876, 0.108965, 0.113541, 0.11514, 0.110508, 0.124579, 0.120516, 0.096427, 0.085395, 0.111821, 0.110977, 0.111053, 0.109887, 0.107015, 0.111277, 0.107522, 0.11074]"
Cc1occc1C(=O)Cc1nc2ccccc2s1,"[-0.416973, 0.304758, -0.16052, 0.017356, -0.215443, -0.209286, 0.495336, -0.466226, -0.322675, 0.23434, -0.384539, 0.176053, -0.157928, -0.096855, -0.097191, -0.128393, -0.01177, -0.016458, 0.129748, 0.139651, 0.147258, 0.121827, 0.151198, 0.144751, 0.153836, 0.129095, 0.107232, 0.110516, 0.121303]"
Clc1ccc(OP2(O)=NC(C)=CC(=O)N2)cc1,"[-0.143245, 0.140522, -0.127828, -0.204407, 0.290005, -0.433201, 1.376234, -0.624969, -0.754281, 0.442865, -0.398888, -0.520407, 0.637928, -0.586414, -0.695539, -0.17411, -0.137547, 0.13467, 0.135675, 0.449245, 0.124772, 0.135448, 0.133973, 0.164158, 0.364604, 0.138988, 0.131753]"
O1c2c(c(OC)cc(OC)c2)C(=NO)C[C@H]1c1ccccc1,"[-0.253075, 0.28994, -0.255457, 0.287039, -0.190627, -0.132455, -0.410311, 0.316571, -0.204082, -0.130072, -0.403545, 0.210985, -0.203923, -0.403578, -0.262893, 0.175729, 0.037182, -0.136262, -0.093595, -0.109078, -0.094986, -0.14592, 0.099017, 0.101209, 0.110424, 0.138748, 0.108455, 0.098262, 0.099021, 0.141, 0.380235, 0.120589, 0.122802, 0.059362, 0.111179, 0.104152, 0.103919, 0.104258, 0.10978]"
COc1cccc(COC(C)C(=O)N2CC(=O)Nc3cccnc32)c1,"[-0.127066, -0.219836, 0.269559, -0.258307, -0.061833, -0.175091, 0.088408, 0.029021, -0.280172, 0.122863, -0.391217, 0.486502, -0.477357, -0.212079, -0.164298, 0.572147, -0.549319, -0.407862, 0.123908, -0.144665, -0.143411, 0.07516, -0.359362, 0.236705, -0.277356, 0.093363, 0.094951, 0.107154, 0.117743, 0.106661, 0.10817, 0.067002, 0.08023, 0.055664, 0.127069, 0.123223, 0.115938, 0.111913, 0.126475, 0.336967, 0.132846, 0.122556, 0.088216, 0.128819]"
O=C1c2c(c(O)ccc2)[C@H](O)[C@@]2(O)[C@@H]1C1=C(C[C@H](C)CC1=O)CC2,"[-0.443047, 0.428011, -0.058644, -0.086162, 0.280021, -0.486674, -0.223788, -0.064692, -0.122311, 0.131992, -0.55932, 0.284294, -0.558908, -0.180954, -0.128249, 0.140931, -0.220951, 0.100596, -0.364579, -0.290549, 0.460249, -0.497221, -0.164404, -0.22007, 0.408848, 0.129384, 0.110465, 0.113669, 0.051283, 0.366693, 0.377043, 0.121243, 0.092172, 0.099418, 0.052397, 0.103376, 0.104754, 0.105353, 0.105897, 0.115356, 0.099258, 0.09577, 0.099992, 0.092057]"
O=C(Nc1c(OC)cccc1)C(=O)C(C#N)CC(C=O)(C)C,"[-0.483329, 0.4283, -0.353993, 0.130976, 0.172065, -0.197513, -0.130712, -0.233293, -0.080719, -0.120815, -0.16979, 0.363656, -0.37161, -0.100471, 0.305266, -0.43707, -0.202907, 0.14357, 0.334453, -0.406374, -0.383812, -0.380891, 0.29683, 0.100332, 0.100555, 0.112908, 0.124204, 0.109316, 0.110551, 0.131126, 0.12518, 0.096349, 0.103266, 0.039424, 0.119403, 0.118341, 0.116299, 0.118854, 0.128277, 0.123797]"
Cc1cc(Nc2ccc(F)cc2)nc2nn(C(C)C)c(=O)n12,"[-0.409175, 0.361021, -0.388036, 0.451721, -0.387789, 0.203019, -0.153777, -0.215794, 0.289456, -0.164668, -0.214284, -0.147849, -0.534324, 0.428246, -0.419784, -0.077224, 0.21734, -0.384639, -0.391469, 0.538623, -0.564896, -0.245506, 0.14065, 0.149108, 0.150405, 0.145099, 0.31477, 0.131053, 0.144536, 0.145393, 0.124544, 0.057724, 0.12122, 0.114533, 0.114717, 0.123359, 0.117675, 0.114999]"
CCOC(=O)c1nc2ccc(Cl)c(F)c2c(=O)[nH]1,"[-0.366803, 0.120702, -0.253722, 0.516187, -0.505819, 0.27487, -0.414156, 0.247037, -0.157547, -0.093258, 0.024098, -0.078928, 0.250851, -0.117443, -0.225618, 0.570014, -0.536994, -0.376544, 0.121068, 0.119218, 0.120649, 0.075077, 0.075266, 0.140458, 0.137508, 0.33383]"
Cn1cccc1NC(=O)N1CCC(C(=O)O)CC1,"[-0.217736, -0.003689, -0.135514, -0.209497, -0.292278, 0.252243, -0.480421, 0.620489, -0.586276, -0.245666, -0.016132, -0.166059, -0.107205, 0.671418, -0.562813, -0.567757, -0.159513, -0.011537, 0.10571, 0.111032, 0.129837, 0.113703, 0.125783, 0.14338, 0.294117, 0.062451, 0.082331, 0.095039, 0.094405, 0.092837, 0.427601, 0.091918, 0.09839, 0.067937, 0.081474]"
CNC(C)C1NCCc2ccc(OC(F)F)c(O)c21,"[-0.170675, -0.424775, 0.148422, -0.374824, 0.097405, -0.419058, 0.018818, -0.189014, 0.078815, -0.174555, -0.190398, 0.1022, -0.332715, 0.606981, -0.238606, -0.229121, 0.180672, -0.456836, -0.098025, 0.083323, 0.058405, 0.08876, 0.235235, 0.027502, 0.101832, 0.107858, 0.113796, 0.042767, 0.245538, 0.061815, 0.036491, 0.093779, 0.093073, 0.111679, 0.12972, 0.044068, 0.389646]"
CNc1ncnc2c1CN=CN2C1CC(O)C(CO)O1,"[-0.162612, -0.329718, 0.37004, -0.490196, 0.274015, -0.492737, 0.343927, -0.226876, 0.034337, -0.420028, 0.208367, -0.206285, 0.314672, -0.304902, 0.2147, -0.561842, 0.118094, 0.054046, -0.548363, -0.346359, 0.104449, 0.103685, 0.089969, 0.290257, 0.074487, 0.06684, 0.070747, 0.086567, 0.050527, 0.112931, 0.122644, 0.045472, 0.379906, 0.069549, 0.052352, 0.061279, 0.37606]"
S=C1N(CCc2ccc(F)cc2)C(=O)CN1CC,"[-0.48464, 0.314306, -0.184258, -0.000546, -0.198315, 0.090052, -0.124825, -0.22646, 0.288985, -0.168056, -0.228648, -0.113939, 0.526281, -0.500442, -0.174522, -0.121697, 0.037921, -0.355602, 0.091217, 0.080529, 0.095939, 0.09059, 0.11576, 0.138381, 0.139288, 0.110852, 0.133433, 0.134082, 0.080176, 0.073156, 0.121655, 0.111892, 0.107454]"
CC(C)CC(=O)N1C(C(=O)NC(C)C)COC12CCCC(C)C2,"[-0.365204, 0.148641, -0.370929, -0.306561, 0.536812, -0.56805, -0.279916, -0.000332, 0.510798, -0.564578, -0.444463, 0.263003, -0.388617, -0.391516, 0.035496, -0.324926, 0.39791, -0.24982, -0.104028, -0.153177, 0.087703, -0.363908, -0.274799, 0.104909, 0.102534, 0.105691, 0.049797, 0.103434, 0.11035, 0.107703, 0.093266, 0.121143, 0.084973, 0.290033, 0.052222, 0.110126, 0.114712, 0.113409, 0.11192, 0.112064, 0.11293, 0.075726, 0.070823, 0.10354, 0.092099, 0.069132, 0.06938, 0.067223, 0.070811, 0.038224, 0.100782, 0.104302, 0.106628, 0.090693, 0.10988]"
O=C1N(C)c2c(ncc(C)c2)N(CC)c2ncccc21,"[-0.537462, 0.487072, -0.123085, -0.213335, 0.05932, 0.233726, -0.330455, 0.006565, 0.115753, -0.371174, -0.194859, -0.232316, 0.057131, -0.361436, 0.322036, -0.358025, 0.114478, -0.180947, -0.026207, -0.177312, 0.108533, 0.124576, 0.116579, 0.091481, 0.122231, 0.122188, 0.120991, 0.132431, 0.068307, 0.068989, 0.096897, 0.103462, 0.096588, 0.089372, 0.12511, 0.122798]"
OCc1sc(Oc2ccc(F)cc2F)nc1Cl,"[-0.547758, 0.114378, -0.10205, 0.008494, 0.340113, -0.172143, 0.090317, -0.126104, -0.227221, 0.32638, -0.153452, -0.336095, 0.232819, -0.12444, -0.445763, 0.212161, -0.076728, 0.373909, 0.06189, 0.062587, 0.153279, 0.15085, 0.184577]"
Brc1cc2c([nH]cc2CC(=O)CO)cc1,"[-0.156706, 0.097582, -0.174617, -0.025942, 0.161617, -0.295659, -0.059069, -0.023493, -0.27234, 0.479479, -0.475936, -0.019604, -0.527327, -0.176369, -0.151809, 0.124459, 0.326973, 0.128412, 0.116066, 0.114335, 0.081876, 0.095437, 0.385548, 0.126902, 0.120184]"
CCOC(=O)c1cnc2ccc(OC)cc2c1Br,"[-0.364328, 0.125129, -0.287551, 0.585865, -0.525314, -0.149829, 0.104928, -0.3609, 0.196847, -0.122231, -0.193416, 0.275975, -0.202383, -0.136972, -0.259927, 0.010755, 0.092873, -0.064313, 0.112814, 0.118311, 0.118256, 0.069974, 0.069196, 0.09959, 0.126529, 0.124968, 0.099115, 0.099518, 0.113277, 0.123245]"
S(=O)(=O)(N1CCN(c2nc(C(O)C)ncc2)CC1)N(C)C,"[1.165458, -0.571803, -0.571492, -0.312275, -0.034525, -0.049794, -0.129171, 0.365298, -0.48366, 0.353871, 0.225941, -0.56353, -0.407439, -0.45931, 0.156842, -0.323098, -0.036735, -0.03173, -0.230978, -0.21318, -0.215294, 0.077471, 0.110396, 0.07884, 0.092574, 0.061329, 0.361774, 0.120505, 0.120854, 0.11762, 0.090909, 0.135199, 0.077453, 0.099545, 0.078878, 0.084467, 0.121893, 0.09786, 0.106529, 0.097291, 0.117607, 0.11761]"
NS(=O)(=O)c1cc(C(=O)O)cc2c1CCCC2,"[-0.794318, 1.241331, -0.592104, -0.591672, -0.153547, -0.096482, -0.075889, 0.651857, -0.518896, -0.542903, -0.154226, 0.083536, 0.091686, -0.182384, -0.114276, -0.117044, -0.1673, 0.356551, 0.363194, 0.116762, 0.410387, 0.119998, 0.09859, 0.100562, 0.071062, 0.075544, 0.067965, 0.070688, 0.091491, 0.089835]"
CN(C)C(CNC(=O)N1CCC(C)(CO)CC1)Cc1ccccc1,"[-0.224354, -0.174344, -0.223808, 0.094848, -0.018359, -0.447919, 0.607827, -0.605534, -0.260437, -0.011934, -0.189293, 0.160335, -0.386047, 0.059127, -0.53972, -0.207174, -0.010678, -0.231002, 0.121702, -0.154674, -0.099142, -0.115553, -0.094403, -0.147983, 0.096684, 0.075962, 0.096951, 0.096237, 0.075136, 0.098638, 0.041886, 0.069752, 0.084043, 0.294461, 0.055736, 0.065242, 0.081805, 0.096926, 0.105676, 0.107362, 0.107698, 0.044204, 0.040762, 0.371526, 0.086962, 0.086302, 0.058428, 0.086243, 0.086568, 0.085723, 0.095968, 0.10057, 0.099906, 0.103468, 0.101692]"
CC(C)S(=O)(=O)c1ncc(CN(C)C)n1CCc1ccccc1,"[-0.349003, -0.012022, -0.359136, 1.029078, -0.580492, -0.589952, 0.052582, -0.379493, -0.076557, 0.095045, -0.083857, -0.135443, -0.229608, -0.23113, -0.024956, -0.03075, -0.196388, 0.109169, -0.158708, -0.095693, -0.108098, -0.095595, -0.149306, 0.120913, 0.134196, 0.121448, 0.107879, 0.116275, 0.118927, 0.129924, 0.130761, 0.09704, 0.062581, 0.103172, 0.077044, 0.09996, 0.107812, 0.100606, 0.077007, 0.100105, 0.07519, 0.093879, 0.100036, 0.103304, 0.102619, 0.101633, 0.105194, 0.112804]"
CCCC1=C(C(=O)OC)C(c2ccncc2)NC(=O)N1CCC,"[-0.321167, -0.069558, -0.206984, 0.227259, -0.301476, 0.57793, -0.551045, -0.232887, -0.127508, 0.147466, 0.085024, -0.19362, 0.103624, -0.359458, 0.096494, -0.182416, -0.460423, 0.628521, -0.604845, -0.195074, -0.027058, -0.105261, -0.323334, 0.102662, 0.101728, 0.098465, 0.07476, 0.065159, 0.090517, 0.103103, 0.102639, 0.10786, 0.104205, 0.072582, 0.125487, 0.083463, 0.085434, 0.116502, 0.326302, 0.076268, 0.093252, 0.08408, 0.073843, 0.097564, 0.10538, 0.104543]"
Cc1nc(NCCN2CCOCC2)nc(Cl)c1C,"[-0.39889, 0.323556, -0.494191, 0.540478, -0.397955, 0.001439, -0.067214, -0.207082, -0.069016, 0.048996, -0.3113, 0.043427, -0.078061, -0.529392, 0.293526, -0.113792, -0.090233, -0.344965, 0.13341, 0.131213, 0.133892, 0.301576, 0.07578, 0.075192, 0.052083, 0.075429, 0.059548, 0.072051, 0.072848, 0.047685, 0.06691, 0.045607, 0.065888, 0.087049, 0.116023, 0.120629, 0.117853]"
O=C(C1=C(NCCO)c2ccccc2S1(=O)=O)N1CCOCC1,"[-0.553622, 0.511958, -0.460706, 0.259815, -0.276694, -0.035438, 0.09373, -0.541677, 0.010687, -0.103379, -0.075495, -0.071483, -0.076762, -0.110451, 1.087602, -0.582622, -0.577194, -0.1953, -0.062933, 0.045742, -0.308923, 0.045071, -0.060347, 0.298108, 0.079962, 0.091188, 0.068215, 0.058317, 0.377858, 0.105382, 0.113379, 0.11699, 0.129798, 0.07456, 0.098373, 0.050931, 0.077239, 0.054314, 0.076056, 0.093622, 0.07413]"
CCNc1ncc(Br)cc1S(=O)(=O)N1CCC(C)C1,"[-0.355438, 0.081246, -0.37209, 0.389909, -0.38042, 0.094809, 0.018592, -0.12672, -0.061436, -0.262938, 1.123586, -0.578727, -0.572545, -0.310027, -0.003852, -0.178026, 0.073228, -0.365225, -0.053303, 0.111194, 0.11319, 0.118246, 0.064604, 0.055964, 0.286945, 0.10373, 0.134956, 0.067003, 0.081322, 0.083875, 0.080985, 0.050975, 0.10199, 0.108434, 0.106116, 0.095371, 0.074475]"
S1C(n2c(=O)[nH]c(=O)c(C)c2)C(F)=CC1CO,"[-0.161723, 0.026075, -0.166443, 0.644744, -0.575078, -0.480011, 0.544436, -0.534562, -0.068104, -0.341448, 0.01014, 0.22309, -0.127271, -0.271238, 0.008663, 0.091558, -0.54011, 0.123088, 0.349391, 0.122791, 0.124788, 0.122753, 0.117182, 0.162772, 0.095143, 0.052282, 0.074577, 0.372517]"
N#CCc1cc(-c2ccc3c(c2)OCCO3)oc1C(F)(F)F,"[-0.463052, 0.344986, -0.177327, 0.071572, -0.30308, 0.220153, 0.004716, -0.129987, -0.188673, 0.148915, 0.144615, -0.217192, -0.238595, 0.014554, 0.011002, -0.23304, -0.136639, -0.09332, 0.74547, -0.229334, -0.251068, -0.251495, 0.149438, 0.148117, 0.159654, 0.117736, 0.136739, 0.140356, 0.098627, 0.077351, 0.098032, 0.080768]"
COCC(c1cccc(C(F)(F)F)c1)N(C)C(=O)C1CCCO1,"[-0.137069, -0.23367, 0.012546, 0.048109, 0.065445, -0.116588, -0.081992, -0.099184, -0.127641, 0.764061, -0.25976, -0.249916, -0.255443, -0.13508, -0.171754, -0.21857, 0.434605, -0.54113, 0.096468, -0.177392, -0.147869, 0.063898, -0.30679, 0.105352, 0.081164, 0.084296, 0.053394, 0.064088, 0.097632, 0.111004, 0.112999, 0.117613, 0.108122, 0.102851, 0.118408, 0.103082, 0.064592, 0.087985, 0.08556, 0.084605, 0.078497, 0.048815, 0.064655]"
NC(CO)c1nnc(-c2cccnc2C(F)(F)F)o1,"[-0.694771, 0.076098, 0.044361, -0.529203, 0.343942, -0.288721, -0.277088, 0.316726, -0.028472, -0.037712, -0.121059, 0.111855, -0.301185, 0.024546, 0.728257, -0.242854, -0.235255, -0.243867, -0.21487, 0.289887, 0.298029, 0.086336, 0.080418, 0.06233, 0.383683, 0.130763, 0.135409, 0.10242]"
FC(F)(F)COc1ncnc2c1oc1ccccc21,"[-0.245589, 0.768121, -0.250397, -0.246732, -0.160057, -0.195458, 0.363597, -0.447597, 0.260346, -0.397976, 0.161871, 0.018409, -0.161342, 0.221457, -0.199416, -0.062028, -0.1189, -0.081761, -0.077675, 0.138559, 0.138579, 0.08659, 0.145447, 0.109937, 0.111787, 0.120227]"
CCC(CC)C(N)c1noc(C(F)(F)Cl)n1,"[-0.321659, -0.108923, -0.016048, -0.110053, -0.33082, 0.110959, -0.679471, 0.31006, -0.209524, -0.053059, 0.220164, 0.55919, -0.182785, -0.17837, -0.146426, -0.41824, 0.093289, 0.102636, 0.095466, 0.064129, 0.062959, 0.061365, 0.068115, 0.074663, 0.096317, 0.103514, 0.10305, 0.052832, 0.289386, 0.287283]"
CNc1c(Br)cc(Cl)cc1C(=O)O,"[-0.162273, -0.341023, 0.174628, 0.022701, -0.091355, -0.18057, 0.146101, -0.128384, -0.16125, -0.119999, 0.665233, -0.539665, -0.543, 0.101584, 0.107056, 0.086726, 0.259115, 0.143847, 0.137368, 0.42316]"
CCOC(=O)Cc1cn(C(=O)OC(C)(C)C)c2sccc12,"[-0.363262, 0.123953, -0.310849, 0.627857, -0.539952, -0.29942, 0.039399, -0.122557, -0.122347, 0.699739, -0.551941, -0.344006, 0.459267, -0.438647, -0.427058, -0.441856, 0.040005, 0.048615, -0.20265, -0.132743, -0.056006, 0.114426, 0.114938, 0.114732, 0.065318, 0.063143, 0.134606, 0.141038, 0.132191, 0.130493, 0.127937, 0.130207, 0.125212, 0.125175, 0.12444, 0.130217, 0.131501, 0.127379, 0.150672, 0.130833]"
O=C(OC)/C=C1/[C@@H](OCc2ccccc2)[C@H](N=[N+]=[N-])C[C@@H](O)C1,"[-0.555331, 0.631095, -0.266958, -0.128469, -0.356005, 0.168332, 0.079329, -0.275076, 0.017941, 0.072585, -0.159423, -0.099844, -0.115745, -0.10139, -0.141508, 0.106989, -0.32019, 0.410682, -0.286307, -0.253499, 0.276066, -0.587912, -0.27293, 0.103884, 0.115158, 0.10362, 0.14209, 0.067928, 0.072226, 0.070919, 0.113832, 0.107868, 0.108916, 0.108825, 0.111044, 0.074384, 0.109839, 0.10518, 0.026452, 0.387195, 0.11022, 0.117989]"
CN(CC(N)=O)C(=O)c1cccnc1SC(F)(F)F,"[-0.215219, -0.127478, -0.184994, 0.614118, -0.686271, -0.562365, 0.474939, -0.524006, -0.096147, -0.034414, -0.128425, 0.106094, -0.337285, 0.194358, -0.179603, 0.734119, -0.235811, -0.223897, -0.219268, 0.107232, 0.126042, 0.109689, 0.120022, 0.115783, 0.341886, 0.352496, 0.132731, 0.127569, 0.098102]"
O=C1NOC[C@H]1N=Cc1ccc(C=N[C@H]2C(=O)NOC2)cc1,"[-0.528188, 0.487775, -0.303892, -0.181413, 0.004947, 0.003463, -0.314192, 0.096635, 0.055052, -0.108241, -0.126573, 0.053695, 0.098538, -0.316677, 0.010092, 0.492155, -0.531639, -0.297687, -0.18112, 0.003928, -0.107398, -0.128415, 0.331181, 0.074376, 0.0917, 0.108652, 0.086405, 0.106494, 0.116503, 0.086044, 0.107099, 0.320818, 0.073406, 0.093374, 0.105733, 0.117371]"
CN(CCC#N)S(=O)(=O)N(C)C1Cc2ccccc2C1,"[-0.214998, -0.271648, 0.005803, -0.202959, 0.341624, -0.489535, 1.166774, -0.566308, -0.570344, -0.301905, -0.206297, 0.152797, -0.222738, 0.054943, -0.154876, -0.106278, -0.109348, -0.154205, 0.065796, -0.23408, 0.122986, 0.10147, 0.108023, 0.101331, 0.079876, 0.135334, 0.142688, 0.123063, 0.10711, 0.101004, 0.06476, 0.102779, 0.101687, 0.108999, 0.099588, 0.100847, 0.110094, 0.103443, 0.102697]"
O=C1c2ccccc2CN1C(CO)Cc1ccccc1,"[-0.551199, 0.471175, -0.096453, -0.080976, -0.112085, -0.078092, -0.150644, 0.076103, -0.076247, -0.211253, 0.086204, 0.073166, -0.536293, -0.230395, 0.110145, -0.151518, -0.09331, -0.115684, -0.09496, -0.157494, 0.112372, 0.110564, 0.10675, 0.119155, 0.098288, 0.097179, 0.06258, 0.066034, 0.05283, 0.373912, 0.102621, 0.092328, 0.109803, 0.103592, 0.103852, 0.102765, 0.105186]"
CN(C(=O)c1ncn(-c2ccccc2)n1)C(CO)C(C)(C)C,"[-0.231136, -0.131362, 0.445449, -0.532982, 0.212183, -0.428772, 0.105245, 0.120288, 0.141945, -0.160424, -0.07164, -0.105495, -0.07468, -0.177981, -0.329747, 0.009125, 0.074287, -0.542928, 0.222671, -0.386833, -0.384326, -0.391348, 0.10879, 0.125814, 0.10835, 0.132607, 0.129601, 0.113017, 0.109337, 0.111568, 0.12359, 0.076984, 0.079597, 0.044403, 0.358428, 0.110183, 0.11488, 0.10066, 0.107162, 0.116401, 0.108588, 0.112444, 0.120867, 0.10519]"
Cc1ccc(-n2nnc(C(=O)NCC3CCCO3)c2C(C)C)cc1,"[-0.378656, 0.169499, -0.149439, -0.141126, 0.121424, 0.057804, -0.143649, -0.228518, -0.086553, 0.522872, -0.565803, -0.395009, -0.04781, 0.182022, -0.19273, -0.152768, 0.070422, -0.324739, 0.099582, 0.07363, -0.354466, -0.356234, -0.141011, -0.143869, 0.12264, 0.120015, 0.123465, 0.115807, 0.127375, 0.287697, 0.089554, 0.077805, 0.04649, 0.085098, 0.089714, 0.077319, 0.079182, 0.057022, 0.039, 0.082889, 0.10839, 0.114124, 0.097796, 0.108984, 0.114981, 0.097798, 0.126535, 0.115444]"
CN(C)C1CCC(NC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)C1,"[-0.232757, -0.144249, -0.232634, 0.127127, -0.173764, -0.176118, 0.181052, -0.437661, 0.545728, -0.563222, -0.151844, -0.222745, 0.64068, -0.58192, -0.439522, 0.250886, -0.208468, -0.043833, -0.13199, -0.062624, -0.155464, 0.501815, -0.514739, -0.247814, 0.0785, 0.100533, 0.097669, 0.095661, 0.102918, 0.080906, 0.018075, 0.078389, 0.081961, 0.084537, 0.078252, 0.058788, 0.261655, 0.127625, 0.120387, 0.34709, 0.129548, 0.10783, 0.113348, 0.11649, 0.098792, 0.095127]"
CCC(=O)CN(c1nccs1)S(=O)(=O)c1ccccc1,"[-0.306478, -0.203888, 0.477648, -0.467248, -0.150453, -0.287719, 0.277306, -0.41099, 0.037941, -0.257725, 0.043199, 1.113174, -0.523944, -0.522367, -0.120002, -0.071914, -0.075185, -0.053313, -0.076535, -0.07004, 0.104981, 0.093261, 0.103816, 0.119819, 0.090119, 0.12106, 0.14063, 0.113591, 0.162162, 0.127806, 0.121434, 0.114631, 0.119078, 0.116145]"
COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2CCF,"[-0.121616, -0.26978, 0.588395, -0.510931, -0.194798, -0.003981, 0.046928, -0.120434, -0.242233, 0.293604, -0.175583, -0.236941, -0.085786, -0.215172, 0.126116, -0.188354, -0.182636, 0.096982, -0.245596, -0.079424, 0.104944, -0.216863, 0.101072, 0.099011, 0.1067, 0.097081, 0.061832, 0.108926, 0.136904, 0.137734, 0.113007, 0.083958, 0.085752, 0.057292, 0.083466, 0.076208, 0.081593, 0.081439, 0.060349, 0.07201, 0.080675, 0.059835, 0.048313]"
COC1CCCC1Nc1ccc2ncccc2c1N,"[-0.127626, -0.287147, 0.15736, -0.198166, -0.108673, -0.18733, 0.111308, -0.422838, 0.125757, -0.161632, -0.189216, 0.192171, -0.378989, 0.094376, -0.159297, -0.083659, -0.060937, 0.129996, -0.64461, 0.077945, 0.07579, 0.100445, 0.03498, 0.086466, 0.074789, 0.069573, 0.069873, 0.084023, 0.078723, 0.06717, 0.249683, 0.113502, 0.117752, 0.078197, 0.115834, 0.101078, 0.301673, 0.301658]"
CCN=C(Nc1ccc(Cl)cc1)c1cccnc1,"[-0.347674, 0.075989, -0.467903, 0.347639, -0.398661, 0.231784, -0.180669, -0.144625, 0.128741, -0.156531, -0.13752, -0.181614, -0.036947, -0.067138, -0.135736, 0.092076, -0.336849, 0.069946, 0.104349, 0.104258, 0.101563, 0.044829, 0.055361, 0.299426, 0.124575, 0.130464, 0.129056, 0.112583, 0.126177, 0.124439, 0.092829, 0.095784]"
Nn1c(SCCc2ccccn2)nnc1-c1ccco1,"[-0.529028, 0.099835, 0.163931, -0.064246, -0.117983, -0.202795, 0.269075, -0.188114, -0.036744, -0.165727, 0.095815, -0.390555, -0.286118, -0.281332, 0.131431, 0.142636, -0.202679, -0.193064, 0.030049, -0.164198, 0.300452, 0.299165, 0.105338, 0.125923, 0.098887, 0.098595, 0.12018, 0.112453, 0.117922, 0.08114, 0.155699, 0.149514, 0.124545]"
O=c1cc(CN2C=NS(=O)(=O)c3ccccc32)nc2ccccn12,"[-0.545373, 0.525699, -0.392179, 0.286419, -0.104268, -0.115354, 0.255401, -0.513248, 1.17249, -0.578716, -0.571403, -0.196516, -0.062819, -0.104257, -0.047007, -0.178446, 0.191489, -0.506117, 0.37159, -0.197432, -0.012626, -0.156666, 0.053132, -0.111969, 0.153249, 0.125778, 0.117315, 0.120216, 0.129148, 0.11906, 0.116545, 0.121508, 0.144308, 0.124704, 0.138358, 0.127988]"
CCC1COC(C)CN1Cc1ccc(NC)nc1,"[-0.327638, -0.130338, 0.072153, 0.018523, -0.327996, 0.240418, -0.409489, -0.107215, -0.215734, -0.069814, -0.007495, -0.060445, -0.257656, 0.373872, -0.368236, -0.167772, -0.450558, 0.05497, 0.100757, 0.100324, 0.09855, 0.07037, 0.0743, 0.038431, 0.078687, 0.053134, 0.027395, 0.116535, 0.114092, 0.112777, 0.059438, 0.084823, 0.07694, 0.052222, 0.106901, 0.122173, 0.280127, 0.093892, 0.109848, 0.08331, 0.085423]"
CCNC1CCCc2nc(N(CC)CCOC)sc21,"[-0.352058, 0.064654, -0.453445, 0.152434, -0.188411, -0.111935, -0.169868, 0.182719, -0.487781, 0.272716, -0.14717, 0.026001, -0.356506, -0.05076, 0.041913, -0.258762, -0.13328, -0.073595, -0.147458, 0.105208, 0.105144, 0.106238, 0.057625, 0.031558, 0.241648, 0.049361, 0.08222, 0.077846, 0.069492, 0.072687, 0.084274, 0.090293, 0.077304, 0.073734, 0.113285, 0.115763, 0.1076, 0.079567, 0.090824, 0.048421, 0.05617, 0.076165, 0.098081, 0.080081]"
CC(C)(SC(=S)N1CCCCCC1)C(=O)O,"[-0.379968, 0.09838, -0.37592, -0.142432, 0.202564, -0.470522, -0.025278, -0.033505, -0.144797, -0.125254, -0.119387, -0.147726, -0.020976, 0.611815, -0.504536, -0.540142, 0.131234, 0.128264, 0.122722, 0.133419, 0.122167, 0.141528, 0.072868, 0.082664, 0.075958, 0.08454, 0.076833, 0.072933, 0.068979, 0.070155, 0.09343, 0.073025, 0.082573, 0.080439, 0.403952]"
CCc1ccc(C(Nc2ccccc2)C(=O)O)s1,"[-0.318668, -0.106602, 0.052582, -0.196282, -0.15689, -0.040633, 0.003925, -0.424686, 0.240032, -0.21683, -0.079747, -0.151779, -0.076594, -0.205115, 0.646116, -0.540729, -0.535343, 0.019699, 0.104161, 0.101814, 0.102461, 0.093449, 0.085938, 0.130269, 0.131573, 0.105578, 0.272187, 0.118947, 0.101847, 0.099896, 0.101611, 0.107461, 0.430351]"
CC(C)(CC(N)=O)CC(N)c1cc(Cl)sc1Cl,"[-0.393051, 0.253379, -0.385559, -0.329206, 0.653649, -0.710178, -0.605258, -0.237811, 0.201694, -0.705952, -0.01601, -0.228293, 0.058557, -0.060191, 0.053496, -0.004093, -0.042655, 0.108911, 0.110953, 0.109793, 0.109025, 0.113216, 0.103924, 0.122538, 0.102628, 0.345532, 0.340466, 0.07678, 0.083779, 0.055433, 0.287963, 0.274834, 0.151707]"
COCC(C)CNC(C)c1sccc1Br,"[-0.13728, -0.24987, 0.033985, 0.005893, -0.357057, -0.014637, -0.450635, 0.183763, -0.384377, -0.083461, 0.086355, -0.17891, -0.155971, 0.037755, -0.091686, 0.074099, 0.077484, 0.094983, 0.035636, 0.048415, 0.054302, 0.108416, 0.100094, 0.10112, 0.059408, 0.058068, 0.241046, 0.061243, 0.116378, 0.115635, 0.115898, 0.157246, 0.136662]"
COc1ccc(C=CCCN)cc1Br,"[-0.128431, -0.203479, 0.213664, -0.22211, -0.119606, 0.108261, -0.174945, -0.086699, -0.146613, 0.082491, -0.697393, -0.172527, 0.005416, -0.118861, 0.113776, 0.09659, 0.099642, 0.12428, 0.111519, 0.101399, 0.089194, 0.080109, 0.081508, 0.023152, 0.05762, 0.280875, 0.276525, 0.124645]"
COc1cccc2ncn(CC3N=c4ccc(F)cc4=N3)c(=O)c12,"[-0.135098, -0.177327, 0.28058, -0.26745, -0.026036, -0.219584, 0.257578, -0.445017, 0.220916, -0.127843, -0.076113, 0.224608, -0.391889, 0.194394, -0.104878, -0.169349, 0.329702, -0.145867, -0.312218, 0.229378, -0.415112, 0.500938, -0.526732, -0.24849, 0.113026, 0.098773, 0.098557, 0.12522, 0.112643, 0.125372, 0.089899, 0.107832, 0.119761, 0.107911, 0.13354, 0.152046, 0.166332]"
O=c1[nH]c(=O)n2c(c1Br)OCCCC2,"[-0.553694, 0.559888, -0.472198, 0.649436, -0.581824, -0.22305, 0.369823, -0.289727, -0.063138, -0.218135, 0.068697, -0.174371, -0.149216, -0.008428, 0.350676, 0.074355, 0.091115, 0.092252, 0.092477, 0.099251, 0.094698, 0.108952, 0.082162]"
Cc1c(F)ccc2c1C(CC(=O)O)CCCS2,"[-0.34946, -0.012183, 0.241332, -0.158375, -0.233567, -0.108588, 0.00936, 0.00821, 0.019788, -0.326825, 0.713442, -0.564607, -0.556975, -0.157779, -0.106783, -0.133783, -0.140997, 0.121793, 0.12415, 0.123179, 0.143305, 0.112629, 0.063413, 0.131965, 0.117741, 0.418034, 0.071042, 0.079006, 0.078118, 0.076346, 0.089244, 0.107826]"
N#Cc1nccnc1NC(c1cccc(F)c1)c1ccccn1,"[-0.414788, 0.26758, 0.044446, -0.263977, -0.000901, 0.098862, -0.35013, 0.33543, -0.381155, 0.052437, 0.089389, -0.163453, -0.044062, -0.235466, 0.310778, -0.167029, -0.275841, 0.200265, -0.182758, -0.030635, -0.160027, 0.103179, -0.358594, 0.103511, 0.102863, 0.278776, 0.083902, 0.109768, 0.110562, 0.141769, 0.145278, 0.127415, 0.11469, 0.121518, 0.086399]"
CS(=O)(=O)c1csc(C(=O)NCc2cccnc2)c1Cl,"[-0.523689, 1.172784, -0.603288, -0.601905, -0.167134, -0.159235, 0.168759, -0.18887, 0.545137, -0.535303, -0.418069, -0.002288, 0.022661, -0.090127, -0.142311, 0.087649, -0.341015, 0.043853, 0.137923, -0.02472, 0.183259, 0.182305, 0.205321, 0.16544, 0.274696, 0.091876, 0.086176, 0.121203, 0.121868, 0.090692, 0.096353]"
COC(=O)C1C(=O)N(C)S(=O)(=O)c2ccsc21,"[-0.124142, -0.247531, 0.601781, -0.498215, -0.266272, 0.528236, -0.50935, -0.281191, -0.194262, 1.157753, -0.550412, -0.552192, -0.171758, -0.100448, -0.173896, 0.14904, 0.031854, 0.108494, 0.116478, 0.112579, 0.155574, 0.12674, 0.133955, 0.122249, 0.151174, 0.173761]"
O=C1Nc2ccccc2C1(C(F)(F)F)C(F)(F)F,"[-0.489289, 0.556223, -0.390028, 0.207546, -0.196212, -0.060771, -0.118915, -0.099486, -0.03836, -0.373328, 0.777687, -0.231737, -0.227658, -0.232796, 0.774365, -0.231433, -0.231343, -0.225904, 0.345871, 0.134004, 0.112542, 0.113245, 0.125776]"
Cc1cnc2ccc(C)c([N+](=O)[O-])c2c1NCCCN(C)C,"[-0.36097, 0.031353, 0.061437, -0.376753, 0.202971, -0.141585, -0.133989, 0.130289, -0.379848, -0.036745, 0.589379, -0.373183, -0.38708, -0.076271, 0.154959, -0.403894, 0.023541, -0.179429, -0.030892, -0.153849, -0.226804, -0.22229, 0.12291, 0.122993, 0.125226, 0.090824, 0.124774, 0.121531, 0.130155, 0.13232, 0.131458, 0.252789, 0.066003, 0.044281, 0.083536, 0.085312, 0.056759, 0.059288, 0.097776, 0.097966, 0.073141, 0.095947, 0.076197, 0.09847]"
NC(Cc1ccc(Br)cc1)c1nccnn1,"[-0.690908, 0.128224, -0.229837, 0.11156, -0.128094, -0.134921, 0.108432, -0.148337, -0.137912, -0.13401, 0.327113, -0.347465, 0.117894, -0.003059, -0.136033, -0.230927, 0.291403, 0.283903, 0.044382, 0.101643, 0.098046, 0.114854, 0.123934, 0.123599, 0.119619, 0.105426, 0.121473]"
O=C(O)c1c(I)ccnc1F,"[-0.489823, 0.666669, -0.525202, -0.271903, 0.106476, -0.010671, -0.188246, 0.152596, -0.402409, 0.440872, -0.145015, 0.420583, 0.141177, 0.104897]"
CN(C)S(=O)(=O)N1C[C@@H](c2ccccc2)[C@@H]2[C@H]1C1CCN2CC1,"[-0.209997, -0.233919, -0.212233, 1.154353, -0.559774, -0.558592, -0.326694, -0.052332, -0.068694, 0.085585, -0.139056, -0.098065, -0.113806, -0.100042, -0.158325, 0.057587, 0.05376, -0.012148, -0.179577, -0.030463, -0.230801, -0.019368, -0.180829, 0.115213, 0.121157, 0.093679, 0.117965, 0.119404, 0.090823, 0.062462, 0.093733, 0.085187, 0.099997, 0.101737, 0.099273, 0.098587, 0.106148, 0.05608, 0.064326, 0.055032, 0.075622, 0.07365, 0.064966, 0.066816, 0.066458, 0.057505, 0.069994, 0.077616]"
Cc1c(C(=O)O)c(Br)c2n1CCCC2,"[-0.397681, 0.20206, -0.271417, 0.670942, -0.584336, -0.543645, -0.050868, -0.094274, 0.073931, -0.037092, -0.021505, -0.1482, -0.117241, -0.171263, 0.126546, 0.125963, 0.145801, 0.414483, 0.086075, 0.076623, 0.089931, 0.084573, 0.082404, 0.076874, 0.088947, 0.092368]"
Clc1ncc(CN(C(=NC#N)C)C(C)C)cc1,"[-0.134668, 0.296264, -0.364145, 0.055402, 0.02376, -0.075952, -0.153876, 0.457858, -0.468915, 0.435549, -0.596677, -0.450033, 0.211997, -0.395444, -0.394188, -0.054794, -0.193669, 0.097104, 0.101478, 0.092177, 0.160782, 0.159616, 0.145189, 0.051842, 0.116978, 0.116808, 0.128668, 0.116148, 0.121468, 0.12398, 0.12219, 0.147104]"
CCOC(=O)c1c(N)oc2c1COc1ccccc1-2,"[-0.366185, 0.119275, -0.280788, 0.595171, -0.577655, -0.355868, 0.472891, -0.650503, -0.207798, 0.108789, -0.05023, 0.077177, -0.240738, 0.236814, -0.228079, -0.091525, -0.142658, -0.119375, -0.088188, 0.116678, 0.114735, 0.114628, 0.063724, 0.064047, 0.36042, 0.364009, 0.07189, 0.072753, 0.129619, 0.103865, 0.103836, 0.109267]"
CC1(C)OC(=O)C(=C2NC(=O)N(Cc3ccccc3)S2)C(=O)O1,"[-0.478415, 0.558361, -0.456608, -0.353457, 0.619986, -0.539578, -0.42859, 0.277967, -0.384691, 0.628873, -0.541418, -0.240301, -0.041196, 0.059006, -0.141564, -0.087482, -0.098339, -0.089203, -0.151657, 0.149273, 0.607896, -0.517504, -0.342609, 0.140251, 0.149062, 0.149393, 0.144437, 0.142937, 0.146535, 0.362533, 0.10147, 0.114882, 0.112075, 0.107197, 0.105543, 0.107045, 0.10789]"
CC1(C)OCC2OC=CC(OC(=O)c3ccccc3)C2O1,"[-0.448851, 0.527182, -0.480496, -0.337242, 0.005869, 0.113149, -0.217547, 0.110232, -0.335141, 0.19006, -0.32256, 0.583631, -0.525122, -0.069851, -0.092201, -0.093199, -0.077738, -0.100518, -0.094762, 0.083351, -0.353596, 0.129936, 0.132749, 0.131633, 0.12621, 0.140088, 0.13953, 0.090777, 0.059434, 0.065327, 0.09588, 0.136213, 0.074093, 0.115305, 0.10726, 0.10777, 0.11106, 0.111273, 0.060813]"
O=C1O[C@@H]2[C@H]3C(=C)CCC[C@]3(C)CC[C@H]2[C@@H]1COC,"[-0.523629, 0.595515, -0.310968, 0.14617, -0.126702, 0.151317, -0.413564, -0.170275, -0.117189, -0.186839, 0.168749, -0.386259, -0.186021, -0.151111, -0.049851, -0.190415, 0.048292, -0.246359, -0.13542, 0.055178, 0.080088, 0.136978, 0.133658, 0.08153, 0.081581, 0.071245, 0.07204, 0.07752, 0.07257, 0.105652, 0.101331, 0.114155, 0.082393, 0.075985, 0.08398, 0.077902, 0.073545, 0.112875, 0.057403, 0.073653, 0.101531, 0.078132, 0.083634]"
Cn1cc(S(=O)(=O)Oc2cccc(F)c2C#N)cn1,"[-0.259141, 0.241806, -0.024712, -0.257574, 1.230979, -0.533015, -0.555648, -0.38993, 0.308097, -0.228531, 0.002056, -0.24848, 0.31012, -0.139543, -0.182635, 0.31661, -0.434168, 0.026963, -0.304944, 0.134197, 0.143959, 0.130377, 0.1484, 0.149225, 0.119092, 0.155944, 0.140495]"
Brc1oc(C(=O)NN=C(C(C)C)C)cc1,"[-0.055615, 0.208861, -0.146175, 0.073662, 0.477853, -0.503171, -0.264776, -0.260621, 0.252871, 0.050073, -0.358456, -0.356632, -0.411372, -0.18952, -0.229191, 0.266806, 0.064614, 0.102627, 0.112426, 0.108274, 0.107458, 0.111921, 0.102604, 0.137844, 0.136021, 0.136038, 0.160412, 0.165165]"
O1C2C=C(C)CCC2(CO)C2(C)C3(OC3)C1CC2,"[-0.332953, 0.180704, -0.258365, 0.155765, -0.379137, -0.16597, -0.159561, -0.003812, 0.054575, -0.540862, 0.08477, -0.382595, 0.139197, -0.287211, -0.105783, 0.127945, -0.202591, -0.175618, 0.037013, 0.108127, 0.113641, 0.113778, 0.113549, 0.085081, 0.075648, 0.07842, 0.07925, 0.058646, 0.070211, 0.365288, 0.108968, 0.108961, 0.117591, 0.107829, 0.110166, 0.062617, 0.089768, 0.087092, 0.077278, 0.082579]"
S(=O)(=O)(CC(=O)c1oc2c(cc(OC)cc2)c1)C,"[1.21046, -0.613136, -0.611723, -0.427572, 0.45089, -0.437443, 0.088613, -0.192126, 0.191294, 0.029245, -0.24319, 0.247044, -0.216306, -0.134261, -0.209903, -0.168836, -0.210644, -0.531956, 0.157736, 0.180096, 0.145711, 0.096715, 0.111731, 0.096999, 0.123923, 0.139351, 0.170804, 0.179425, 0.18071, 0.19635]"
N#CC1(C#N)[C@H](c2ccccn2)O[C@@]23CCCC[C@@H]2[C@]1(C#N)C(=N)O3,"[-0.354404, 0.253362, 0.018742, 0.261395, -0.360007, 0.113983, 0.161552, -0.157885, -0.032526, -0.143606, 0.103208, -0.335728, -0.332357, 0.432284, -0.236544, -0.117608, -0.116307, -0.132872, -0.146111, -0.034065, 0.279108, -0.376977, 0.45634, -0.644243, -0.328949, 0.109974, 0.125928, 0.113584, 0.120483, 0.093581, 0.116055, 0.119438, 0.079251, 0.084737, 0.078033, 0.077066, 0.097178, 0.087184, 0.117416, 0.350305]"
S=c1n(C(c2ccccc2)CC)c(C(=O)OC)c[nH]1,"[-0.563262, 0.329342, -0.067523, 0.077108, 0.042059, -0.116511, -0.097035, -0.10182, -0.099762, -0.139735, -0.133991, -0.315417, -0.086314, 0.54775, -0.528574, -0.228086, -0.12453, 0.001313, -0.266405, 0.073184, 0.103894, 0.103455, 0.101715, 0.10259, 0.101304, 0.077682, 0.086025, 0.100308, 0.106073, 0.10072, 0.112039, 0.107719, 0.108416, 0.148018, 0.33825]"
COC(=O)c1nnc2n(c1=O)CCN2c1ccc(C)cc1,"[-0.126543, -0.248909, 0.586835, -0.502509, -0.124281, -0.103072, -0.326923, 0.398721, -0.161307, 0.467953, -0.516581, -0.024147, -0.032268, -0.123784, 0.171717, -0.175564, -0.139144, 0.148768, -0.373167, -0.147404, -0.192322, 0.106999, 0.107623, 0.113518, 0.108721, 0.10535, 0.099388, 0.096599, 0.112849, 0.116017, 0.115905, 0.118217, 0.118138, 0.112551, 0.112055]"
CC1CCCC(C)N1C(=O)CSc1nnc(C(C)(C)C)n1N,"[-0.391991, 0.180343, -0.184493, -0.108157, -0.184422, 0.174614, -0.392092, -0.222316, 0.516528, -0.551217, -0.267746, -0.043313, 0.137447, -0.315577, -0.302526, 0.18591, 0.221097, -0.38474, -0.385706, -0.376516, 0.078462, -0.510825, 0.110845, 0.117253, 0.116058, 0.053043, 0.07247, 0.088071, 0.06831, 0.069985, 0.075281, 0.090272, 0.048576, 0.114014, 0.117537, 0.119177, 0.130994, 0.143088, 0.113111, 0.101621, 0.116249, 0.113842, 0.103687, 0.117018, 0.109154, 0.110766, 0.114114, 0.299332, 0.29337]"
CCCC(Sc1ccccc1)C1C(=O)CCC1=O,"[-0.326299, -0.067194, -0.169857, 0.040284, -0.157423, 0.068444, -0.131684, -0.089513, -0.100075, -0.088498, -0.135761, -0.273181, 0.501808, -0.46807, -0.260439, -0.255916, 0.498397, -0.459745, 0.102394, 0.097937, 0.099106, 0.070226, 0.064885, 0.079559, 0.08804, 0.080638, 0.109706, 0.106918, 0.102287, 0.108126, 0.112256, 0.141734, 0.125684, 0.129995, 0.128844, 0.126387]"
S=C1SC(C)(C)[C@H]([N+]([O-])=Cc2cnccc2)N1CCC,"[-0.423128, 0.202373, -0.071692, 0.191344, -0.398063, -0.396839, 0.066651, 0.288885, -0.427116, -0.13277, 0.039395, 0.053239, -0.339704, 0.092768, -0.137379, -0.077206, -0.114219, -0.022084, -0.095969, -0.323386, 0.121955, 0.125262, 0.139466, 0.126601, 0.126356, 0.132122, 0.084455, 0.117543, 0.092288, 0.086995, 0.120832, 0.118047, 0.087389, 0.079579, 0.080136, 0.071895, 0.107799, 0.101521, 0.10466]"
CCCN(CCC)C1COc2ccc3nc(N)sc3c2C1,"[-0.327645, -0.096567, -0.036998, -0.232273, -0.036243, -0.097265, -0.325051, 0.076068, 0.00143, -0.249866, 0.196345, -0.212913, -0.157311, 0.175182, -0.504798, 0.400094, -0.648133, -0.068968, -0.061107, -0.040145, -0.205978, 0.098379, 0.099771, 0.099354, 0.068824, 0.0686, 0.044475, 0.068515, 0.047437, 0.063768, 0.069577, 0.068995, 0.098775, 0.097854, 0.09919, 0.062221, 0.081518, 0.068021, 0.126406, 0.124326, 0.353609, 0.351654, 0.095392, 0.095479]"
O1[C@@H](n2c3c(N=[N+]=[N-])nccc3nc2)C[C@H](O)[C@H]1CO,"[-0.3358, 0.311687, -0.103879, -0.0293, 0.283306, -0.301733, 0.417096, -0.20033, -0.420338, 0.091351, -0.225158, 0.196524, -0.440385, 0.158574, -0.308626, 0.231297, -0.573305, 0.110833, 0.030782, -0.532929, 0.059665, 0.093643, 0.138775, 0.11762, 0.113809, 0.119518, 0.040752, 0.38313, 0.072884, 0.08788, 0.048691, 0.363964]"
Cc1ccc2c(c1)C(O)(C(C)C(=O)c1ccccc1)C(=O)N2,"[-0.369398, 0.132596, -0.147299, -0.201478, 0.188849, -0.065416, -0.152638, 0.197574, -0.554678, -0.127592, -0.353084, 0.447802, -0.445835, -0.012306, -0.121912, -0.088304, -0.101602, -0.086962, -0.116771, 0.485751, -0.509835, -0.405193, 0.115347, 0.115511, 0.11406, 0.108509, 0.124597, 0.117047, 0.373979, 0.117179, 0.117217, 0.11519, 0.113918, 0.112098, 0.10496, 0.106015, 0.108625, 0.112756, 0.330725]"
CN(CC(C)(C)C)C(=O)N1CCCC(CC(=O)O)C1,"[-0.204705, -0.209193, -0.0853, 0.247811, -0.388273, -0.38518, -0.385469, 0.570689, -0.624094, -0.237669, -0.015941, -0.140163, -0.16149, 0.034932, -0.321216, 0.717823, -0.586071, -0.578888, -0.041143, 0.112033, 0.104014, 0.092413, 0.078573, 0.067833, 0.107822, 0.105148, 0.104082, 0.106019, 0.111185, 0.105525, 0.107598, 0.108246, 0.10966, 0.07972, 0.061727, 0.087598, 0.080169, 0.073513, 0.07855, 0.060767, 0.137226, 0.131388, 0.439516, 0.066344, 0.076869]"
Cn1ccc(N)c1Cc1cccc(Br)c1,"[-0.220389, 0.046432, -0.120105, -0.346321, 0.164527, -0.656539, -0.031529, -0.204968, 0.132826, -0.169586, -0.072535, -0.161448, 0.123794, -0.144977, -0.192499, 0.124091, 0.103874, 0.101519, 0.113384, 0.136379, 0.310124, 0.298221, 0.095725, 0.110279, 0.108632, 0.110532, 0.122067, 0.118491]"
O=C(O)C1(c2ccc(Br)cc2)COC1,"[-0.544863, 0.652085, -0.545497, -0.078436, 0.061618, -0.11817, -0.138966, 0.115961, -0.137897, -0.13293, -0.120972, 0.029151, -0.306041, 0.025928, 0.425699, 0.115717, 0.131664, 0.126908, 0.121795, 0.074995, 0.081534, 0.080272, 0.080445]"
O=C(Nc1cccc(-n2cc(C(F)(F)F)cn2)c1)C1CCOC1,"[-0.519258, 0.549008, -0.426057, 0.2729, -0.207122, -0.051312, -0.213328, 0.168701, 0.150965, -0.052672, -0.256897, 0.794529, -0.263247, -0.253626, -0.25234, 0.012441, -0.281427, -0.283875, -0.132083, -0.178879, 0.076764, -0.312248, 0.051448, 0.312387, 0.132101, 0.114903, 0.124651, 0.150277, 0.138093, 0.134725, 0.091788, 0.088546, 0.088283, 0.045832, 0.061097, 0.054266, 0.070668]"
Cc1nc(S(C)(=O)=O)n(C2CCCCC2)c1C,"[-0.368836, 0.169389, -0.451507, 0.027744, 1.139322, -0.513554, -0.609455, -0.603797, -0.042891, 0.114141, -0.181385, -0.113718, -0.127889, -0.118068, -0.179468, 0.095987, -0.373068, 0.116617, 0.132558, 0.119031, 0.18401, 0.197139, 0.183622, 0.072493, 0.08366, 0.079197, 0.071777, 0.066659, 0.069088, 0.071383, 0.069887, 0.070307, 0.087928, 0.074197, 0.126234, 0.124834, 0.136431]"
CC(C)c1nn(-c2ccccc2)c2c1C(c1ccoc1)CC(=O)N2,"[-0.353346, 0.086535, -0.350323, 0.140128, -0.367631, 0.036972, 0.163726, -0.190737, -0.074389, -0.109211, -0.072907, -0.161556, 0.212218, -0.219427, 0.058495, 0.004746, -0.269159, 0.025032, -0.129482, -0.034089, -0.300527, 0.610141, -0.567952, -0.431706, 0.103593, 0.105905, 0.101811, 0.052058, 0.104073, 0.092373, 0.107479, 0.126127, 0.110814, 0.108552, 0.108697, 0.124304, 0.073932, 0.151742, 0.116132, 0.124188, 0.126888, 0.131164, 0.324616]"
[S+]1(O)CC=C(c2ccc(-c3c(=O)on(CNC(=O)C)c3)cc2)CC1,"[0.721598, -0.527329, -0.240158, -0.157421, 0.053058, 0.047908, -0.140641, -0.124411, 0.100159, -0.166945, 0.530468, -0.501475, -0.220657, 0.024243, 0.081081, -0.466358, 0.646503, -0.580285, -0.491321, -0.033257, -0.124397, -0.137443, -0.155735, -0.2545, 0.467357, 0.166079, 0.16995, 0.136458, 0.112429, 0.109662, 0.102388, 0.108024, 0.308321, 0.159078, 0.157592, 0.149741, 0.151402, 0.12216, 0.114968, 0.115193, 0.135507, 0.161793, 0.169211]"
CC(C)(C)OC(=O)N1CCC2(CC1)N=C(C1CCC1)NC2=O,"[-0.437242, 0.455583, -0.435981, -0.42415, -0.362647, 0.661421, -0.603661, -0.231698, -0.006827, -0.194822, 0.155762, -0.194476, -0.005613, -0.529234, 0.380101, -0.052064, -0.156668, -0.135108, -0.156386, -0.456223, 0.517011, -0.52425, 0.128163, 0.121526, 0.125288, 0.127347, 0.120698, 0.120471, 0.120125, 0.121723, 0.120032, 0.065619, 0.088997, 0.103046, 0.105635, 0.109556, 0.09764, 0.06563, 0.081972, 0.090515, 0.08177, 0.089636, 0.073855, 0.078634, 0.080981, 0.090174, 0.328138]"
CC(=O)N1CCc2coc(Br)c2C(C)C1,"[-0.468461, 0.560746, -0.594785, -0.174146, -0.01782, -0.162469, -0.008238, -0.043154, -0.154275, 0.131122, -0.064069, -0.095, 0.048591, -0.357693, -0.048351, 0.145797, 0.137647, 0.149741, 0.073469, 0.061663, 0.106327, 0.090906, 0.125225, 0.068122, 0.108117, 0.103667, 0.113233, 0.077059, 0.08703]"
CC(CNc1ccc2c(Cl)ccnc2c1F)N1CCN(C)CC1,"[-0.381132, 0.136962, -0.040639, -0.363544, 0.135975, -0.168643, -0.120646, -0.042973, 0.159096, -0.104732, -0.2396, 0.132953, -0.376724, 0.114083, 0.097099, -0.130203, -0.217694, -0.059913, -0.044394, -0.182934, -0.224997, -0.050769, -0.04817, 0.118479, 0.120013, 0.111283, 0.033453, 0.067867, 0.067859, 0.277596, 0.125402, 0.107174, 0.13886, 0.091663, 0.043536, 0.078995, 0.075161, 0.052542, 0.070974, 0.094658, 0.094131, 0.076853, 0.06303, 0.059512, 0.052494]"
O=C1N(CCc2ncccc2)C(=O)C(CC)(CC)C(=O)N1,"[-0.545122, 0.661034, -0.272909, 0.01141, -0.221381, 0.268433, -0.391405, 0.090399, -0.163068, -0.033062, -0.199771, 0.499436, -0.469296, -0.108549, -0.094736, -0.333667, -0.09333, -0.335689, 0.561484, -0.499879, -0.512161, 0.08739, 0.097038, 0.104084, 0.101831, 0.08449, 0.115523, 0.108306, 0.125842, 0.091327, 0.083861, 0.111343, 0.108633, 0.109453, 0.081755, 0.087161, 0.108342, 0.105102, 0.110749, 0.359598]"
O=C1N[C@@](OC)(C(=O)c2ccccc2)[C@H](O)[C@@]12OC(CO)=C(C)C2=O,"[-0.513735, 0.53678, -0.46272, 0.238075, -0.274357, -0.137288, 0.33682, -0.414745, -0.030029, -0.089039, -0.09392, -0.06765, -0.093198, -0.112581, 0.110053, -0.507577, -0.00037, -0.247084, 0.218881, 0.050975, -0.523254, -0.120544, -0.323375, 0.367607, -0.452388, 0.327669, 0.113323, 0.082217, 0.103442, 0.116944, 0.113154, 0.11069, 0.112926, 0.112178, 0.099281, 0.379959, 0.101791, 0.083175, 0.384305, 0.117554, 0.122373, 0.123681]"
Cc1cn(C)c(C2C(N)CCCN2Cc2ccccc2)n1,"[-0.374335, 0.21921, -0.241248, 0.01766, -0.221906, 0.208756, 0.000139, 0.172078, -0.733449, -0.187497, -0.144609, -0.021028, -0.187937, -0.080275, 0.086534, -0.139573, -0.103938, -0.113598, -0.099097, -0.154489, -0.471505, 0.117077, 0.114826, 0.125137, 0.134065, 0.112294, 0.126773, 0.114417, 0.077793, 0.033444, 0.279162, 0.285131, 0.081961, 0.072798, 0.06358, 0.083222, 0.054989, 0.050041, 0.082193, 0.052333, 0.100708, 0.101481, 0.100198, 0.099936, 0.106546]"
COc1ccc(F)c(C(C)(C)C(=O)O)c1Br,"[-0.12538, -0.204021, 0.199081, -0.198262, -0.194674, 0.221293, -0.13497, -0.071532, 0.095902, -0.377363, -0.366028, 0.634734, -0.568047, -0.532027, -0.023433, -0.070084, 0.113122, 0.099726, 0.097931, 0.131624, 0.146185, 0.121762, 0.113913, 0.124061, 0.122839, 0.118571, 0.105659, 0.419417]"
CC(C)OC1OC(=O)C2OC3(CCCCC3)OC12,"[-0.397422, 0.29603, -0.411384, -0.316423, 0.297565, -0.347916, 0.570775, -0.493857, -0.003074, -0.334678, 0.45722, -0.254404, -0.107116, -0.124945, -0.106726, -0.254499, -0.347974, 0.050864, 0.116265, 0.121434, 0.116582, 0.029384, 0.124076, 0.118882, 0.117181, 0.062241, 0.093105, 0.108716, 0.107438, 0.073132, 0.069381, 0.065276, 0.065319, 0.071758, 0.071202, 0.106418, 0.105156, 0.085019]"
O=C(N)c1c(=O)c2c(oc1N)ccc(C(CC)C)c2,"[-0.626193, 0.636506, -0.68509, -0.43558, 0.423539, -0.513699, -0.131749, 0.238607, -0.22549, 0.526377, -0.631624, -0.201192, -0.100804, 0.059175, 0.039276, -0.101499, -0.3286, -0.358658, -0.136596, 0.331675, 0.342243, 0.354835, 0.357569, 0.135627, 0.108965, 0.058846, 0.067664, 0.06483, 0.100717, 0.100903, 0.099445, 0.105616, 0.107025, 0.102501, 0.114835]"
N#CCCc1c(-c2ccccc2)[nH]n(-c2nc3ccccc3o2)c1=O,"[-0.488324, 0.340245, -0.169132, -0.104482, -0.172532, 0.162361, 0.036261, -0.125589, -0.089162, -0.083999, -0.088837, -0.120848, -0.279893, -0.145689, 0.473077, -0.463419, 0.135883, -0.150332, -0.11068, -0.094786, -0.194446, 0.179831, -0.243323, 0.464027, -0.482727, 0.136656, 0.132339, 0.103967, 0.09262, 0.118499, 0.113254, 0.110606, 0.110721, 0.115305, 0.295317, 0.129988, 0.10734, 0.110485, 0.139417]"
CCC1CN(C)c2ccccc2CN1C(=O)C(C)N(C)C,"[-0.319526, -0.135187, 0.110724, -0.083454, -0.118081, -0.225716, 0.142498, -0.217028, -0.082906, -0.14412, -0.132349, -0.019746, -0.054238, -0.206267, 0.456488, -0.554865, 0.04487, -0.375718, -0.149168, -0.222897, -0.226285, 0.105169, 0.102841, 0.092229, 0.068102, 0.087659, 0.059881, 0.092228, 0.070946, 0.092555, 0.102329, 0.111549, 0.108116, 0.100347, 0.100042, 0.099802, 0.07956, 0.080387, 0.057637, 0.12046, 0.107944, 0.114451, 0.106725, 0.079395, 0.097297, 0.095288, 0.078103, 0.101929]"
S(c1ncnc2[nH]cnc12)c1ncn(C)c1[N+]([O-])=O,"[0.015064, 0.189188, -0.400228, 0.267913, -0.444529, 0.324694, -0.321533, 0.210351, -0.402402, 0.021152, 0.109309, -0.394763, 0.136884, 0.059962, -0.234402, -0.002266, 0.572342, -0.374907, -0.400345, 0.087373, 0.341134, 0.118692, 0.131415, 0.130206, 0.129626, 0.130072]"
COc1c(C)c2c(c(O)c1CC=C=C(C)CCC(=O)O)C(=O)OC2,"[-0.130763, -0.226305, 0.18193, -0.013124, -0.350565, 0.025119, -0.249645, 0.301809, -0.452731, -0.147117, -0.123808, -0.146058, -0.10164, 0.116992, -0.361891, -0.139634, -0.282199, 0.710601, -0.570395, -0.568947, 0.589924, -0.531824, -0.303401, 0.025995, 0.092068, 0.109567, 0.094351, 0.122193, 0.121064, 0.114518, 0.397472, 0.102008, 0.082142, 0.110867, 0.115904, 0.119407, 0.120647, 0.092455, 0.087811, 0.129573, 0.121198, 0.423085, 0.095739, 0.095608]"
CC(N)Cc1sc2ccccc2c1CN1CCOCC1,"[-0.38109, 0.260466, -0.720303, -0.225162, 0.017392, -0.04622, 0.012319, -0.141056, -0.102069, -0.116002, -0.121614, 0.021844, -0.044734, -0.042958, -0.177873, -0.079677, 0.048811, -0.299261, 0.042496, -0.082209, 0.108061, 0.107141, 0.113482, 0.034784, 0.28117, 0.283716, 0.093557, 0.09529, 0.116231, 0.104103, 0.102472, 0.096356, 0.079534, 0.05349, 0.05459, 0.077476, 0.04887, 0.071592, 0.072173, 0.050184, 0.053568, 0.07906]"
O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccs1,"[-0.580033, 1.181607, -0.58147, -0.533523, -0.059704, 0.287643, -0.557508, -0.039202, -0.166849, -0.11746, -0.205961, 0.081533, -0.100756, -0.220152, -0.227451, -0.221958, -0.07181, -0.106656, -0.154293, 0.171781, 0.323404, 0.089744, 0.08947, 0.375615, 0.127871, 0.121567, 0.150805, 0.076469, 0.112246, 0.106878, 0.105906, 0.101918, 0.140699, 0.13691, 0.162722]"
Fc1cc(F)cc(Nc2nc(NC3CCCC3)nc(C=O)n2)c1,"[-0.157534, 0.352106, -0.395722, 0.354941, -0.153663, -0.358203, 0.309424, -0.379142, 0.587785, -0.623657, 0.581457, -0.402735, 0.182013, -0.186756, -0.120122, -0.114675, -0.181988, -0.540077, 0.381111, 0.313121, -0.368949, -0.52038, -0.373252, 0.173619, 0.145761, 0.317497, 0.307389, 0.055134, 0.083887, 0.082746, 0.070758, 0.06296, 0.065022, 0.064932, 0.082188, 0.080724, 0.066068, 0.156213]"
Cc1cc(C)c(C)c(COCCCN2CCNCC2)c1C,"[-0.364345, 0.09164, -0.232986, 0.091794, -0.366016, 0.039532, -0.361821, -0.070619, 0.03444, -0.291523, 0.070499, -0.205123, -0.026637, -0.209324, -0.062901, -0.007356, -0.437505, -0.017974, -0.057519, 0.05535, -0.369284, 0.115154, 0.112664, 0.112786, 0.099509, 0.11285, 0.11615, 0.111905, 0.110395, 0.116129, 0.116249, 0.052854, 0.072952, 0.043395, 0.060779, 0.085005, 0.075693, 0.066253, 0.045348, 0.048363, 0.069163, 0.067, 0.059098, 0.233651, 0.055346, 0.065559, 0.071146, 0.060089, 0.112414, 0.113086, 0.116696]"
CC(C)C(OC(=O)c1occc1Br)c1nccn1C,"[-0.357075, 0.063245, -0.359953, 0.106341, -0.300694, 0.559015, -0.499484, -0.00168, -0.108267, 0.081906, -0.243418, 0.03012, -0.025373, 0.202336, -0.448729, -0.043364, -0.153695, 0.050364, -0.238059, 0.103506, 0.105711, 0.114026, 0.065483, 0.110914, 0.11036, 0.107579, 0.084362, 0.12853, 0.166722, 0.116287, 0.135432, 0.116365, 0.110423, 0.110765]"
O=C1NC(c2ccccc2)C1N(Cc1ccccc1)Cc1ccccc1,"[-0.556553, 0.532165, -0.430683, 0.081852, 0.046093, -0.144266, -0.093061, -0.113367, -0.097294, -0.150632, -0.068752, -0.192976, -0.083832, 0.077192, -0.143763, -0.102524, -0.116007, -0.100175, -0.148524, -0.070865, 0.084226, -0.154457, -0.100859, -0.115533, -0.103624, -0.141882, 0.333973, 0.075772, 0.106614, 0.108118, 0.109961, 0.111471, 0.111828, 0.07473, 0.084464, 0.07673, 0.097849, 0.109104, 0.107983, 0.107735, 0.104283, 0.082319, 0.062303, 0.111997, 0.108176, 0.1077, 0.109572, 0.105421]"
O=C(O)C(O)Cc1c(F)cccc1Br,"[-0.515719, 0.609108, -0.519711, 0.10138, -0.533365, -0.220247, -0.044115, 0.264301, -0.14891, -0.226709, -0.042356, -0.165382, 0.077754, -0.10302, 0.391122, 0.081741, 0.38584, 0.098497, 0.122058, 0.144772, 0.116852, 0.126108]"
CC1(C)CN(C(=O)C2(c3ccccc3)CCC2)C(C)(C)CN1,"[-0.412896, 0.321611, -0.415285, -0.093206, -0.258363, 0.492572, -0.510274, -0.002338, 0.069835, -0.149963, -0.091456, -0.113848, -0.088535, -0.142383, -0.175714, -0.127432, -0.162843, 0.306929, -0.4225, -0.413659, -0.051306, -0.463471, 0.113773, 0.106888, 0.108235, 0.117088, 0.109325, 0.117016, 0.101299, 0.064302, 0.102827, 0.102193, 0.101716, 0.103643, 0.111845, 0.084409, 0.080796, 0.074608, 0.07656, 0.087335, 0.083327, 0.122165, 0.103375, 0.112866, 0.107335, 0.11558, 0.113205, 0.081706, 0.046011, 0.255099]"
Clc1ccc(S(=O)(=O)N=[S+](O)(C)C)cc1,"[-0.097581, 0.186767, -0.14151, -0.049065, -0.121285, 1.243056, -0.55145, -0.562987, -0.747555, 1.267822, -0.579291, -0.54939, -0.539604, -0.047993, -0.143876, 0.145421, 0.135883, 0.500164, 0.222352, 0.236916, 0.232485, 0.233766, 0.222966, 0.225699, 0.133156, 0.145134]"
Nc1c(O)nc2ccc(Br)cn2c1=O,"[-0.603999, -0.049288, 0.394552, -0.477663, -0.550571, 0.351987, -0.168905, -0.087274, 0.050631, -0.096047, -0.014762, -0.082988, 0.408561, -0.536516, 0.320176, 0.312457, 0.413929, 0.147739, 0.133567, 0.134415]"
Cn1cc(COC(=O)c2nnn(-c3ccc(F)cc3)c2C2CC2)cn1,"[-0.253424, 0.225664, -0.15775, -0.052225, 0.060006, -0.277595, 0.577763, -0.537529, -0.099842, -0.204833, -0.142561, 0.050115, 0.117294, -0.112728, -0.210251, 0.312828, -0.160464, -0.213172, -0.115307, 0.126213, -0.061504, -0.211209, -0.213498, -0.054765, -0.342951, 0.126433, 0.130301, 0.115345, 0.142325, 0.081844, 0.081679, 0.135375, 0.148029, 0.151069, 0.138916, 0.114774, 0.121894, 0.107119, 0.106581, 0.12198, 0.12806]"
Ic1cccnc1NCCOCC1CCCO1,"[-0.083174, -0.098121, -0.05351, -0.189338, 0.106518, -0.393319, 0.352537, -0.394812, 0.000263, 0.037279, -0.279145, -0.021119, 0.190059, -0.184154, -0.151504, 0.07813, -0.338651, 0.121282, 0.121304, 0.085412, 0.263915, 0.079661, 0.066312, 0.059206, 0.056165, 0.056824, 0.059918, 0.035934, 0.086244, 0.084115, 0.080497, 0.076601, 0.037259, 0.051414]"
S(=O)(=O)(c1ncnc2n([C@H]3[C@H]4C[C@@H](C3)CC4)cnc12)C,"[1.130988, -0.577706, -0.576957, 0.051, -0.357228, 0.261836, -0.400801, 0.268102, -0.10053, 0.110094, -0.034459, -0.210132, 0.028982, -0.219934, -0.159607, -0.154403, 0.162504, -0.394923, 0.056141, -0.519149, 0.091488, 0.066899, 0.076096, 0.099115, 0.07851, 0.063009, 0.096063, 0.092795, 0.074125, 0.075099, 0.07668, 0.080186, 0.121853, 0.176708, 0.175401, 0.192153]"
CC(=O)c1c2c3c(c(O)ccc3[nH]c1=O)C(=O)c1ccccc1-2,"[-0.480348, 0.541394, -0.464979, -0.20698, 0.063097, -0.046671, -0.178564, 0.319253, -0.467704, -0.212365, -0.141733, 0.195767, -0.372182, 0.528084, -0.579377, 0.416534, -0.459581, -0.06106, -0.089049, -0.080512, -0.068342, -0.119288, 0.03927, 0.150251, 0.165053, 0.146441, 0.410652, 0.13661, 0.134771, 0.326241, 0.117551, 0.113161, 0.110073, 0.114533]"
CNc1ncccc1CNC1CCC(=O)NC1c1ccccc1F,"[-0.165726, -0.352262, 0.326497, -0.414382, 0.097461, -0.200834, -0.080302, -0.070848, -0.005336, -0.454845, 0.108451, -0.185648, -0.252952, 0.57722, -0.605465, -0.44057, 0.102222, -0.086065, -0.109988, -0.109955, -0.062455, -0.224962, 0.256125, -0.15465, 0.100655, 0.082184, 0.102689, 0.236323, 0.079686, 0.113917, 0.113492, 0.074173, 0.058933, 0.21272, 0.066372, 0.093089, 0.078005, 0.122195, 0.12289, 0.308581, 0.070006, 0.10932, 0.109139, 0.112278, 0.142623]"
CN1CCN(c2nc3cnn(C)c3c3nc(-c4ccco4)nn23)CC1,"[-0.232004, -0.186266, -0.05607, -0.044193, -0.168827, 0.389411, -0.468295, 0.141934, -0.108809, -0.295215, 0.210982, -0.24742, -0.082273, 0.266088, -0.475341, 0.263471, 0.128787, -0.197196, -0.202519, 0.041763, -0.131983, -0.321284, 0.025179, -0.037, -0.040413, 0.096941, 0.074592, 0.102613, 0.091981, 0.066007, 0.06522, 0.086202, 0.141071, 0.137459, 0.123024, 0.122655, 0.152604, 0.148597, 0.120605, 0.092808, 0.073673, 0.070241, 0.0612]"
CC1CSc2nnc(CC3CCCCC3)n2N1,"[-0.381024, 0.181595, -0.191758, -0.048482, 0.154136, -0.314867, -0.315766, 0.23194, -0.24017, 0.045177, -0.15753, -0.12126, -0.11978, -0.120602, -0.165416, 0.018643, -0.323627, 0.12981, 0.123895, 0.123263, 0.048942, 0.135797, 0.11656, 0.121301, 0.099204, 0.055974, 0.074517, 0.072605, 0.065925, 0.066723, 0.062579, 0.063906, 0.056035, 0.067676, 0.081435, 0.060179, 0.242466]"
O=c1n([C@@H]2O[C@H]([C@H](O)CNC(=O)CC)[C@@H](O)C2)cc(C)c(=O)[nH]1,"[-0.585211, 0.644178, -0.210506, 0.293765, -0.325345, 0.068964, 0.154407, -0.555189, -0.06059, -0.43695, 0.5639, -0.580929, -0.21959, -0.305185, 0.214204, -0.564488, -0.28216, 0.014085, -0.07698, -0.345328, 0.539956, -0.538032, -0.488464, 0.077355, 0.070715, 0.023399, 0.377832, 0.092955, 0.092205, 0.308602, 0.095567, 0.116222, 0.103792, 0.106563, 0.104353, 0.039767, 0.380853, 0.138121, 0.117785, 0.108717, 0.121697, 0.124403, 0.124663, 0.355922]"
CCc1c(C)sc2ncn3nc(CC#N)nc3c12,"[-0.324431, -0.098201, 0.018751, 0.047509, -0.358741, 0.020341, 0.139458, -0.359622, 0.171283, 0.104982, -0.382536, 0.356996, -0.227002, 0.342433, -0.462209, -0.485166, 0.285791, -0.123035, 0.106337, 0.102398, 0.101779, 0.084729, 0.0816, 0.134288, 0.132377, 0.134989, 0.123705, 0.167595, 0.163603]"
O=C(NC1C2CNCC12)c1cc(F)c(F)c(O)c1F,"[-0.536252, 0.56173, -0.419545, 0.132599, -0.146588, 0.000932, -0.46666, -0.002899, -0.176577, -0.136335, -0.23518, 0.192316, -0.126161, 0.059515, -0.108699, 0.117181, -0.442328, 0.15793, -0.116357, 0.30423, 0.103077, 0.100586, 0.063671, 0.064436, 0.234192, 0.0741, 0.061038, 0.10463, 0.162807, 0.418613]"
CC(C)(C(=O)O)n1cnc2cc(Br)cnc12,"[-0.404947, 0.198153, -0.407841, 0.617066, -0.52439, -0.527859, -0.107499, 0.150239, -0.436046, 0.126641, -0.146136, 0.050046, -0.123033, 0.038778, -0.338327, 0.225775, 0.138705, 0.131521, 0.132699, 0.130415, 0.134195, 0.131551, 0.430938, 0.127819, 0.149349, 0.102189]"
COc1ccccc1-n1cc(CN2CC3CCC(C2)C3OC)cn1,"[-0.13252, -0.191418, 0.186946, -0.231647, -0.079715, -0.12055, -0.150186, 0.040145, 0.16317, -0.140863, -0.025394, -0.046915, -0.180963, -0.056492, -0.061563, -0.147832, -0.150014, -0.04907, -0.059219, 0.131218, -0.261705, -0.133134, -0.04362, -0.324472, 0.098923, 0.111091, 0.101258, 0.122162, 0.105859, 0.110579, 0.119924, 0.132698, 0.053546, 0.076163, 0.040632, 0.064741, 0.065846, 0.06864, 0.072218, 0.069601, 0.074631, 0.071255, 0.062972, 0.041731, 0.02912, 0.077067, 0.097743, 0.076171, 0.121244]"
CC(CN)(CCc1ccc2c(c1)OCO2)NC1CC1,"[-0.402177, 0.252707, -0.018038, -0.672141, -0.186712, -0.159805, 0.103099, -0.173172, -0.200142, 0.140498, 0.157946, -0.263659, -0.260664, 0.222382, -0.262758, -0.475889, 0.140582, -0.267898, -0.266778, 0.112715, 0.108563, 0.114509, 0.06064, 0.059927, 0.275663, 0.274975, 0.073908, 0.07732, 0.082017, 0.082339, 0.104731, 0.13217, 0.139925, 0.073038, 0.074427, 0.242626, 0.055418, 0.114573, 0.102553, 0.111551, 0.119028]"
COc1cc(C(=O)O)cc(S(=O)(=O)N2CCOCC2)c1OC,"[-0.135021, -0.217749, 0.151668, -0.157475, -0.055657, 0.647449, -0.553385, -0.542544, -0.080285, -0.188033, 1.120261, -0.560246, -0.560481, -0.305776, -0.061853, 0.044938, -0.309215, 0.050699, -0.055788, 0.17702, -0.206991, -0.133728, 0.094813, 0.109276, 0.094912, 0.147416, 0.424418, 0.134643, 0.108741, 0.079386, 0.056536, 0.074801, 0.080013, 0.052428, 0.083441, 0.076857, 0.10459, 0.111903, 0.098017]"
CCn1ncc(C2CC(=O)Nc3c2c(=O)[nH]n3C(C)C)c1C,"[-0.354164, 0.002403, 0.111826, -0.356826, -0.081499, -0.11919, 0.088579, -0.29956, 0.618469, -0.543955, -0.425259, 0.265052, -0.281763, 0.494956, -0.549287, -0.374755, -0.085745, 0.203907, -0.401415, -0.377162, 0.132006, -0.385871, 0.11607, 0.109265, 0.114822, 0.080206, 0.091603, 0.117219, 0.064631, 0.134433, 0.134413, 0.320574, 0.29631, 0.041535, 0.122149, 0.120455, 0.111019, 0.127728, 0.111939, 0.119559, 0.135619, 0.124626, 0.12508]"
CS(=O)(=O)NC(CC(=O)O)c1c(F)cccc1Cl,"[-0.532302, 1.271576, -0.604015, -0.599657, -0.598545, 0.19872, -0.35972, 0.708948, -0.549643, -0.553825, -0.140518, 0.285334, -0.146827, -0.232767, -0.043249, -0.187498, 0.131611, -0.083333, 0.189332, 0.189612, 0.196348, 0.29335, 0.07125, 0.151737, 0.129414, 0.421172, 0.144357, 0.119268, 0.129872]"
CCN1c2ccccc2NC1NCc1c[nH]c2ccccc12,"[-0.358033, 0.048391, -0.228876, 0.098209, -0.206187, -0.123095, -0.135173, -0.203425, 0.151683, -0.46931, 0.34916, -0.488103, 0.023541, -0.065073, -0.06322, -0.295411, 0.169952, -0.20201, -0.113012, -0.136297, -0.128928, -0.044685, 0.10813, 0.107379, 0.107362, 0.053023, 0.069458, 0.113392, 0.099008, 0.098447, 0.118976, 0.28574, 0.036988, 0.256626, 0.068451, 0.052215, 0.110965, 0.311045, 0.1169, 0.10085, 0.099163, 0.105784]"
CCC(=O)OCc1ccc2ncc(Br)n2c1,"[-0.307058, -0.229308, 0.624641, -0.523139, -0.311317, 0.041393, 0.003591, -0.119207, -0.184236, 0.294958, -0.442912, -0.039209, 0.042224, -0.058913, -0.008754, -0.025591, 0.106785, 0.106662, 0.105558, 0.114235, 0.121849, 0.089327, 0.082435, 0.121759, 0.144617, 0.137527, 0.112085]"
C=CCN1CC[C@@]2(C1)CN(C(C)=O)c1ccccc12,"[-0.353028, -0.044095, -0.035924, -0.215354, -0.022167, -0.199405, 0.102089, -0.077819, -0.066494, -0.172869, 0.581143, -0.468717, -0.580477, 0.146197, -0.199801, -0.094484, -0.127046, -0.125889, -0.032881, 0.136717, 0.132386, 0.094511, 0.055111, 0.079513, 0.059833, 0.073083, 0.091929, 0.083785, 0.065633, 0.080344, 0.0833, 0.083952, 0.149927, 0.148076, 0.151064, 0.107797, 0.106879, 0.104388, 0.098792]"
CC1CCCCC1NC1CN(C(=O)OC(C)(C)C)C1,"[-0.357275, 0.017071, -0.153485, -0.122321, -0.122789, -0.17405, 0.12296, -0.48512, 0.127054, -0.070462, -0.260447, 0.675971, -0.596719, -0.358974, 0.454711, -0.437628, -0.422705, -0.435882, -0.069729, 0.108528, 0.099704, 0.099633, 0.04166, 0.065558, 0.066426, 0.064797, 0.06678, 0.066345, 0.065472, 0.072571, 0.07621, 0.047661, 0.242256, 0.034921, 0.085331, 0.087306, 0.12392, 0.12879, 0.12319, 0.12054, 0.121406, 0.119801, 0.11964, 0.123157, 0.127295, 0.085014, 0.085909]"
COC(=O)CC(C)c1c(C)n(C)c(=O)n(C)c1=O,"[-0.127019, -0.273001, 0.63048, -0.527397, -0.326118, 0.104376, -0.369848, -0.244183, 0.249277, -0.39694, -0.128652, -0.216101, 0.558465, -0.580433, -0.175726, -0.203564, 0.475128, -0.53815, 0.101104, 0.108695, 0.101892, 0.126664, 0.120778, 0.07066, 0.112116, 0.112371, 0.1006, 0.140829, 0.140862, 0.137715, 0.112203, 0.134537, 0.113718, 0.113958, 0.118145, 0.122559]"
Cc1nn2c(Cl)c3c(nc2c1C(=O)O)CCC3,"[-0.39227, 0.309952, -0.365177, 0.082194, 0.184788, -0.026365, -0.098644, 0.288286, -0.419532, 0.282299, -0.360817, 0.677224, -0.546794, -0.5406, -0.199055, -0.107663, -0.140487, 0.136196, 0.143905, 0.143055, 0.380017, 0.109824, 0.110151, 0.081329, 0.081174, 0.093376, 0.093635]"
O=C(O)C1(c2ccoc2Br)CCCCC1,"[-0.546838, 0.643424, -0.543731, 0.009797, -0.04551, -0.236902, 0.03781, -0.152377, 0.143478, -0.051386, -0.16565, -0.121898, -0.124987, -0.120632, -0.166128, 0.419633, 0.150571, 0.122862, 0.081098, 0.088713, 0.073555, 0.067878, 0.067602, 0.067931, 0.066767, 0.07588, 0.070963, 0.088077]"
O=C1NC(CCSc2ncccn2)Oc2ccccc21,"[-0.577043, 0.559511, -0.487053, 0.348647, -0.20481, -0.129549, -0.089163, 0.349348, -0.402546, 0.162486, -0.220252, 0.159733, -0.389917, -0.282353, 0.263104, -0.217269, -0.048423, -0.138084, -0.059153, -0.177885, 0.321883, 0.031045, 0.112834, 0.107461, 0.104866, 0.101925, 0.097182, 0.133181, 0.094371, 0.137384, 0.109487, 0.111996, 0.117056]"
O[C@@]12C[C@H]3C[C@@H](C1)C[C@](n1cnc(Cl)n1)(C3)C2,"[-0.588708, 0.369053, -0.242766, 0.051729, -0.197085, 0.056256, -0.268353, -0.235847, 0.225071, 0.098341, 0.112553, -0.466788, 0.343092, -0.071799, -0.369596, -0.238119, -0.317487, 0.374162, 0.09475, 0.093886, 0.059863, 0.081554, 0.078411, 0.060008, 0.088687, 0.092408, 0.093676, 0.094774, 0.130059, 0.096747, 0.094976, 0.101907, 0.104585]"
C[C@@H](c1ccccc1)n1c(=C(C#N)C#N)sc(=Cc2ccco2)c1=O,"[-0.391469, 0.149582, 0.03041, -0.113615, -0.09994, -0.09542, -0.096452, -0.140105, -0.162615, 0.154349, -0.137741, 0.288461, -0.426075, 0.284582, -0.425601, 0.049059, -0.105896, -0.130227, 0.203645, -0.19453, -0.195651, 0.068047, -0.141028, 0.485142, -0.449189, 0.134513, 0.125663, 0.128312, 0.069627, 0.112605, 0.106931, 0.103129, 0.105349, 0.107669, 0.150672, 0.162066, 0.153634, 0.13211]"
O=C(O)C1CN(c2nc3c(C(F)(F)F)cccc3s2)C1,"[-0.553614, 0.675555, -0.547019, -0.148406, -0.028527, -0.134369, 0.281585, -0.444961, 0.200404, -0.203452, 0.776247, -0.254154, -0.254945, -0.254464, -0.08878, -0.10631, -0.108468, -0.016136, -0.042202, -0.039422, 0.425924, 0.126606, 0.100163, 0.09789, 0.118831, 0.114245, 0.122136, 0.094573, 0.091069]"
Cc1cn(C(=O)c2c(F)c(F)c(F)c(F)c2F)c(=O)[nH]c1=O,"[-0.344754, -0.051594, 0.011696, -0.238516, 0.558478, -0.416654, -0.274067, 0.209279, -0.094241, 0.071982, -0.086198, 0.131737, -0.080353, 0.073096, -0.087333, 0.196844, -0.096063, 0.664136, -0.54761, -0.476623, 0.545563, -0.525438, 0.127229, 0.125564, 0.12793, 0.121509, 0.354401]"
O=S(=O)(c1ccc2c(c1)CCCC2)N1CCc2ncsc2C1,"[-0.579756, 1.111866, -0.575488, -0.114341, -0.086632, -0.145172, 0.08523, 0.066335, -0.132926, -0.160838, -0.123208, -0.124004, -0.167865, -0.314016, -0.001158, -0.195666, 0.170781, -0.355924, 0.013346, 0.033067, -0.075617, -0.014783, 0.117855, 0.118302, 0.119492, 0.086556, 0.085502, 0.072882, 0.07283, 0.074131, 0.072728, 0.088433, 0.08778, 0.070904, 0.085408, 0.111845, 0.10099, 0.139808, 0.101741, 0.079581]"
O=C(OC)C1C(O)(C)ON(c2ccccc2)C1C(C)C,"[-0.539463, 0.608548, -0.228644, -0.125292, -0.279173, 0.53602, -0.605245, -0.477843, -0.289164, -0.012233, 0.138985, -0.18374, -0.076674, -0.137605, -0.078335, -0.195374, 0.052156, 0.068396, -0.362605, -0.368, 0.105875, 0.112246, 0.107648, 0.134297, 0.401382, 0.135743, 0.135575, 0.138714, 0.106351, 0.10108, 0.10013, 0.101997, 0.109255, 0.078258, 0.055053, 0.103411, 0.108134, 0.097133, 0.101003, 0.110911, 0.11109]"
CN1CCNc2cc(C(=O)O)cc(S(N)(=O)=O)c21,"[-0.220123, -0.139268, -0.05671, -0.013137, -0.384265, 0.157786, -0.177627, -0.064566, 0.651296, -0.567979, -0.540076, -0.111267, -0.183946, 1.244924, -0.810434, -0.603968, -0.58346, 0.112793, 0.082561, 0.108595, 0.103499, 0.095277, 0.082534, 0.08063, 0.055786, 0.292397, 0.132406, 0.423645, 0.123233, 0.353266, 0.356198]"
[O-][N+](=O)c1c(OCc2ccncc2)nc(N)nc1N,"[-0.448524, 0.618276, -0.408502, -0.282907, 0.459346, -0.207996, 0.03014, 0.11958, -0.193024, 0.101824, -0.363186, 0.09684, -0.20406, -0.591725, 0.642323, -0.651192, -0.602714, 0.489082, -0.619345, 0.092666, 0.092134, 0.126255, 0.08923, 0.082256, 0.124321, 0.356827, 0.356869, 0.34423, 0.350978]"
s1c(S)nnc1NC(=O)NCC(=O)OCC,"[-0.018807, 0.132233, -0.146538, -0.24054, -0.255847, 0.310441, -0.452302, 0.693246, -0.560071, -0.454217, -0.119607, 0.601956, -0.537077, -0.287163, 0.123923, -0.36412, 0.19266, 0.346026, 0.300231, 0.121907, 0.122256, 0.069497, 0.069118, 0.11851, 0.117075, 0.117207]"
CN(C)S(=O)(=O)c1cc(S(=O)(=O)N(C)C)c(Cl)s1,"[-0.214438, -0.240362, -0.210037, 1.117304, -0.56772, -0.553535, -0.200916, -0.053158, -0.179419, 1.127338, -0.57011, -0.565848, -0.235899, -0.212614, -0.210802, 0.072675, 0.011482, 0.194764, 0.100425, 0.123777, 0.106577, 0.11912, 0.098034, 0.118447, 0.160218, 0.105466, 0.100856, 0.122646, 0.099417, 0.118181, 0.11813]"
O=c1n(Cc2cccnc2)nc(-c2ccco2)n1C1CC1,"[-0.553121, 0.519863, -0.039206, -0.068904, 0.0283, -0.082825, -0.143539, 0.086567, -0.340453, 0.048739, -0.34987, 0.21488, 0.130892, -0.200155, -0.196457, 0.04292, -0.139862, -0.19152, 0.117917, -0.249295, -0.259936, 0.112786, 0.10184, 0.112512, 0.119434, 0.087226, 0.091636, 0.158321, 0.147451, 0.119877, 0.095284, 0.111029, 0.122986, 0.121634, 0.123049]"
NS(=O)(=O)c1cc(-c2nc(CCCc3ccccc3)no2)co1,"[-0.816578, 1.205857, -0.562725, -0.565721, -0.014866, -0.152515, -0.080543, 0.386983, -0.487515, 0.356989, -0.196683, -0.109752, -0.172623, 0.10789, -0.158645, -0.098602, -0.115164, -0.095166, -0.162091, -0.283427, -0.098301, 0.077962, -0.095243, 0.370294, 0.369611, 0.172293, 0.112651, 0.114067, 0.08012, 0.078377, 0.084839, 0.085547, 0.107661, 0.102948, 0.10191, 0.102173, 0.106107, 0.141881]"
Nc1ccn(C2CSC(COP(=O)(O)C(=O)O)O2)c(=O)n1,"[-0.638398, 0.534592, -0.369591, 0.117053, -0.195695, 0.312178, -0.229362, -0.140694, 0.156531, 0.029859, -0.410955, 1.19069, -0.741774, -0.636515, 0.405049, -0.470589, -0.478041, -0.309673, 0.645642, -0.645513, -0.651773, 0.367239, 0.355121, 0.161907, 0.100927, 0.078682, 0.147451, 0.128894, 0.077943, 0.099434, 0.089877, 0.466413, 0.453093]"
O(c1c2nc(CC)c(N)n2ccc1)Cc1ccccc1,"[-0.191177, 0.172857, 0.179825, -0.482359, 0.096362, -0.10896, -0.3237, 0.163584, -0.679078, -0.013332, -0.037078, -0.140262, -0.255745, 0.021309, 0.073282, -0.160608, -0.09494, -0.112956, -0.091913, -0.145718, 0.091644, 0.076601, 0.106287, 0.102988, 0.095618, 0.303962, 0.3101, 0.101415, 0.126511, 0.126562, 0.079899, 0.079484, 0.109461, 0.1024, 0.102674, 0.104732, 0.110267]"
CCc1sc(Br)cc1S(C)(=O)=O,"[-0.322198, -0.11858, 0.068623, 0.086874, 0.007673, -0.041456, -0.167605, -0.181627, 1.166492, -0.529617, -0.609849, -0.597927, 0.103148, 0.105293, 0.114167, 0.103999, 0.10241, 0.158337, 0.181448, 0.193153, 0.177242]"
N#Cc1nnn(-c2nccs2)c1Cc1ccc(F)cc1,"[-0.409132, 0.283508, 0.002978, -0.184469, -0.092867, 0.054202, 0.215458, -0.337702, 0.047491, -0.218547, 0.103517, 0.155343, -0.225191, 0.087689, -0.110242, -0.226696, 0.299502, -0.167395, -0.222811, -0.113525, 0.123258, 0.179507, 0.129626, 0.12172, 0.10949, 0.142209, 0.145429, 0.10765]"
Fc1cc(F)c(F)c(I)c1,"[-0.15322, 0.332616, -0.331622, 0.230059, -0.123051, 0.12328, -0.119644, -0.015571, -0.024637, -0.255731, 0.180135, 0.157386]"
O=C(O)c1cc2nc(C3CC3)c(Cl)c(C(F)F)n2n1,"[-0.538374, 0.64141, -0.534973, 0.050326, -0.300916, 0.268936, -0.357776, 0.238638, -0.088452, -0.210109, -0.225582, -0.013108, -0.039047, 0.008236, 0.412548, -0.19961, -0.200475, 0.137128, -0.280837, 0.427342, 0.173711, 0.107554, 0.117279, 0.118911, 0.116848, 0.11886, 0.051532]"
Nc1nnc(SCc2ccccc2)n1CCOc1ccccc1,"[-0.688346, 0.434183, -0.387981, -0.29465, 0.168504, -0.089201, -0.171101, 0.105986, -0.148061, -0.096693, -0.100595, -0.094623, -0.144188, -0.118777, -0.040591, 0.039594, -0.248218, 0.265713, -0.247635, -0.064034, -0.145936, -0.075288, -0.221601, 0.336896, 0.344641, 0.118179, 0.118009, 0.112378, 0.106304, 0.106033, 0.106825, 0.111504, 0.096527, 0.09962, 0.065861, 0.07498, 0.122274, 0.1039, 0.104033, 0.10604, 0.129536]"
N#Cc1cnn(C(=O)c2cc(-c3cccc(Cl)c3)no2)c1N,"[-0.47819, 0.30692, -0.218441, 0.038153, -0.279062, -0.040393, 0.473499, -0.471642, 0.089541, -0.225989, 0.160074, 0.065498, -0.135771, -0.06682, -0.150248, 0.165056, -0.130073, -0.181624, -0.19989, -0.023227, 0.380359, -0.618322, 0.143852, 0.172084, 0.116871, 0.118246, 0.130672, 0.132755, 0.371214, 0.354898]"
CSc1ccc(-n2ccn(C)c2=O)cc1Cl,"[-0.343986, -0.093763, -0.020855, -0.084997, -0.185893, 0.231955, -0.14055, -0.128696, -0.106893, -0.079517, -0.200015, 0.543464, -0.581626, -0.256086, 0.140255, -0.116302, 0.150712, 0.11943, 0.13311, 0.11622, 0.133046, 0.140466, 0.144235, 0.111902, 0.126344, 0.110732, 0.137312]"
O(c1c(OC)cc2c(c1)C(C#N)=C(N)C21CCCC1)C,"[-0.20021, 0.156181, 0.132271, -0.202357, -0.127254, -0.256468, -0.016927, 0.045763, -0.281721, -0.21088, 0.304848, -0.508955, 0.262641, -0.602148, 0.066696, -0.158499, -0.114868, -0.112452, -0.160376, -0.125382, 0.092178, 0.108924, 0.092262, 0.111115, 0.12004, 0.3558, 0.335524, 0.073534, 0.087771, 0.07108, 0.065108, 0.064907, 0.069551, 0.088821, 0.074073, 0.107575, 0.095476, 0.096359]"
CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](CCO)[C@H]2S1(=O)=O,"[-0.381851, 0.088253, -0.405163, -0.07054, 0.644484, -0.505586, -0.512077, -0.269863, 0.504433, -0.458568, -0.086021, -0.197962, 0.124423, -0.553513, -0.079216, 1.013122, -0.552335, -0.550309, 0.135281, 0.143615, 0.125265, 0.128765, 0.147447, 0.136929, 0.114336, 0.397176, 0.118786, 0.096351, 0.102415, 0.042435, 0.063606, 0.373612, 0.122273]"
COC(=O)c1ncsc1-c1ccc(Br)o1,"[-0.121011, -0.248988, 0.580026, -0.500206, 0.028402, -0.306595, 0.021936, 0.085106, -0.086937, 0.193271, -0.196632, -0.228834, 0.206998, -0.049549, -0.162239, 0.109037, 0.094991, 0.111535, 0.146998, 0.155474, 0.167221]"
Cc1ccccc1-n1c(N)cc(=O)nc1SCC(N)=O,"[-0.372607, 0.102061, -0.147221, -0.077904, -0.090351, -0.152085, 0.083772, -0.18847, 0.464483, -0.641076, -0.514669, 0.596627, -0.635877, -0.519127, 0.33017, -0.042499, -0.278025, 0.645849, -0.677344, -0.635543, 0.118755, 0.134802, 0.126537, 0.120717, 0.117406, 0.116694, 0.133136, 0.348453, 0.368964, 0.171996, 0.149374, 0.165541, 0.319953, 0.357507]"
COc1ccc(C=C(C)CN(C)[C@H](C)CC#N)cc1,"[-0.129439, -0.220571, 0.255527, -0.245423, -0.114245, 0.089309, -0.232685, 0.133025, -0.365405, -0.089278, -0.184273, -0.218998, 0.168024, -0.385069, -0.234731, 0.341587, -0.490681, -0.121355, -0.219778, 0.094152, 0.093929, 0.108807, 0.117801, 0.105928, 0.10095, 0.115621, 0.110167, 0.111529, 0.075974, 0.057403, 0.097227, 0.079369, 0.096842, 0.036156, 0.118444, 0.122546, 0.119289, 0.130498, 0.137275, 0.105898, 0.12865]"
Cc1cccc(Cl)c1NS(=O)(=O)c1cccnc1,"[-0.364571, 0.113291, -0.163576, -0.066376, -0.164941, 0.083352, -0.10652, 0.105161, -0.557339, 1.160006, -0.567014, -0.56186, -0.151738, -0.021512, -0.131564, 0.117425, -0.319516, 0.110307, 0.116271, 0.109677, 0.123737, 0.113321, 0.110313, 0.128167, 0.327088, 0.130207, 0.128499, 0.094518, 0.105189]"
CC(c1ccccc1)n1c(NC(=O)C2CCC(=O)N2)nc2ccccc12,"[-0.392817, 0.1457, 0.038941, -0.136666, -0.090349, -0.102061, -0.089792, -0.139319, -0.141421, 0.434247, -0.473197, 0.519559, -0.495452, 0.052883, -0.148571, -0.260876, 0.589342, -0.593273, -0.443126, -0.530471, 0.159124, -0.15898, -0.120153, -0.102355, -0.171545, 0.088143, 0.13239, 0.124324, 0.11855, 0.068036, 0.107895, 0.104742, 0.103735, 0.105198, 0.103746, 0.327566, 0.069426, 0.089722, 0.096031, 0.123493, 0.124259, 0.328886, 0.121013, 0.10506, 0.103087, 0.105325]"
O=C1C2=C(C(=O)C=C1)[C@@H](CCC)O[C@H]1[C@@H]2OC(=O)C1,"[-0.416124, 0.437216, -0.084657, -0.076799, 0.449416, -0.423396, -0.163906, -0.147069, 0.174416, -0.209537, -0.065122, -0.327513, -0.312287, 0.159334, 0.124402, -0.303792, 0.638751, -0.528466, -0.348873, 0.143274, 0.147383, 0.072499, 0.098056, 0.083797, 0.07031, 0.06668, 0.099168, 0.10018, 0.10075, 0.05224, 0.078651, 0.158812, 0.152208]"
CC1CS(=O)(=O)c2cc3c(cc2C1=O)CCC3,"[-0.346441, -0.021867, -0.330159, 1.088474, -0.588178, -0.587559, -0.109122, -0.140629, 0.096954, 0.079374, -0.137406, -0.055506, 0.410525, -0.439695, -0.166081, -0.112837, -0.167993, 0.117205, 0.11468, 0.115432, 0.102186, 0.160355, 0.148601, 0.12807, 0.125419, 0.090998, 0.091742, 0.073518, 0.073497, 0.09285, 0.093594]"
S(=O)(=O)(c1ccc(NC(=O)C)cc1)CCC(=O)C,"[1.081764, -0.603951, -0.60275, -0.141289, -0.050427, -0.20497, 0.273007, -0.423626, 0.651096, -0.577856, -0.477081, -0.198598, -0.058467, -0.293416, -0.236615, 0.5711, -0.487523, -0.479935, 0.124389, 0.121833, 0.311554, 0.155721, 0.158867, 0.158888, 0.132664, 0.125226, 0.137198, 0.136377, 0.126064, 0.125636, 0.143106, 0.151818, 0.150195]"
Clc1c(N)c(N)cc2nc(C(=O)N)cc(C(=O)OC)c12,"[-0.060495, -0.021815, 0.15119, -0.627927, 0.231407, -0.64492, -0.308447, 0.225681, -0.364713, 0.120636, 0.565899, -0.57534, -0.693086, -0.170904, -0.026867, 0.572005, -0.520881, -0.261899, -0.125114, -0.044939, 0.328804, 0.312742, 0.327534, 0.319932, 0.140328, 0.361143, 0.328433, 0.137872, 0.114993, 0.109216, 0.099531]"
CCC(C)(C)c1nnc(C(NC)c2ccccc2)o1,"[-0.326177, -0.123139, 0.140135, -0.378746, -0.384764, 0.34431, -0.334123, -0.32832, 0.333617, 0.024527, -0.412634, -0.177129, 0.04819, -0.145827, -0.098202, -0.106931, -0.091999, -0.136295, -0.217452, 0.098465, 0.108579, 0.104266, 0.086447, 0.076283, 0.118417, 0.113046, 0.124507, 0.123791, 0.119026, 0.115766, 0.10303, 0.250423, 0.10117, 0.072668, 0.106681, 0.112546, 0.111427, 0.109518, 0.109386, 0.105517]"
S=P(c1ccccc1)(c1ccccc1)c1[n+](C)ccn1C,"[-0.488104, 0.578123, -0.131086, -0.064213, -0.077882, -0.056314, -0.076459, -0.093408, -0.128579, -0.073167, -0.082677, -0.05471, -0.081776, -0.074844, -0.003637, 0.121854, -0.230573, -0.079352, -0.07821, 0.116369, -0.235674, 0.114247, 0.11888, 0.114224, 0.113765, 0.103365, 0.110892, 0.120707, 0.118072, 0.117779, 0.105026, 0.128036, 0.133523, 0.145001, 0.163425, 0.170538, 0.13201, 0.14632, 0.138509]"
CNc1nc(N)c(C(=O)C23CC4CC(CC(C4)C2)C3)s1,"[-0.171412, -0.290586, 0.34206, -0.557844, 0.469261, -0.622074, -0.327449, 0.385453, -0.518019, 0.061214, -0.202513, 0.042756, -0.195328, 0.04912, -0.194063, 0.048896, -0.190083, -0.200522, -0.202163, -0.045627, 0.099723, 0.101632, 0.121915, 0.313966, 0.334251, 0.340911, 0.07749, 0.077033, 0.045848, 0.071104, 0.068365, 0.045668, 0.071672, 0.070213, 0.044873, 0.066996, 0.070379, 0.083114, 0.065506, 0.082367, 0.065898]"
O=C(OC(C)(C)C)N1C2=CCC(=O)CC2(C)CC1,"[-0.5703, 0.673901, -0.361726, 0.449718, -0.4377, -0.437755, -0.423621, -0.20614, 0.111634, -0.234237, -0.237842, 0.521238, -0.50609, -0.31437, 0.16229, -0.383289, -0.19725, -0.010404, 0.121564, 0.125128, 0.126075, 0.126129, 0.12211, 0.125832, 0.121122, 0.121786, 0.121238, 0.116738, 0.124995, 0.115268, 0.11846, 0.124518, 0.118806, 0.117052, 0.116472, 0.098653, 0.090439, 0.081037, 0.068519]"
O=C1NC(=O)C(CC(C)C)=C1c1ccc(OCC=C(C)C)cc1,"[-0.486338, 0.552695, -0.524987, 0.543324, -0.49142, -0.044293, -0.179205, 0.126852, -0.365646, -0.365467, -0.106576, 0.053127, -0.103092, -0.211658, 0.278352, -0.243283, 0.092414, -0.261758, 0.194874, -0.37126, -0.379152, -0.246442, -0.090131, 0.357978, 0.089041, 0.099375, 0.050583, 0.104644, 0.105233, 0.103925, 0.110071, 0.105049, 0.099465, 0.115496, 0.135018, 0.064893, 0.063812, 0.109767, 0.119559, 0.119, 0.111843, 0.116017, 0.113635, 0.113557, 0.123466, 0.097642]"
CC1(C)OC(=O)C(CNC=CC2=CCCCC2)C(=O)O1,"[-0.481976, 0.565907, -0.458844, -0.351057, 0.628158, -0.493519, -0.305928, 0.014869, -0.35556, 0.050689, -0.292497, 0.09546, -0.201561, -0.109559, -0.120231, -0.120433, -0.155836, 0.628158, -0.503995, -0.352605, 0.154489, 0.142163, 0.153975, 0.146487, 0.149365, 0.146758, 0.159913, 0.098609, 0.069133, 0.265927, 0.092558, 0.111144, 0.085631, 0.068084, 0.06664, 0.060627, 0.067447, 0.067769, 0.062695, 0.077527, 0.073418]"
CS(=O)(=O)N1CCN(c2ccccc2N)C1=O,"[-0.536275, 1.271476, -0.592942, -0.591644, -0.392234, -0.004678, -0.024772, -0.23461, 0.060391, -0.15385, -0.14256, -0.076051, -0.216469, 0.232456, -0.64726, 0.603854, -0.579947, 0.202234, 0.202884, 0.195072, 0.088657, 0.088334, 0.086561, 0.086564, 0.118319, 0.104716, 0.103884, 0.117916, 0.322227, 0.307745]"
CNC(=O)C1=C(NCc2ccco2)c2ccccc2S1(=O)=O,"[-0.158871, -0.363821, 0.562006, -0.575407, -0.461397, 0.259087, -0.279689, -0.055464, 0.182485, -0.24695, -0.196492, 0.022516, -0.165366, 0.013044, -0.09878, -0.077783, -0.070687, -0.071376, -0.106358, 1.080654, -0.595222, -0.588294, 0.111348, 0.092031, 0.101119, 0.294448, 0.30086, 0.120646, 0.096129, 0.138891, 0.144571, 0.116342, 0.106589, 0.118813, 0.11806, 0.132321]"
O=C(OC1C[N+](C)(C)CCC1)C(O)(c1ccccc1)c1ccccc1,"[-0.475624, 0.534526, -0.303331, 0.18627, -0.13197, 0.224281, -0.277927, -0.271337, -0.068445, -0.143915, -0.19923, 0.15639, -0.524599, 0.007978, -0.12763, -0.086428, -0.096943, -0.082588, -0.141741, 0.030094, -0.125049, -0.098453, -0.101525, -0.089331, -0.128147, 0.061472, 0.132227, 0.123571, 0.152085, 0.150343, 0.150652, 0.15156, 0.148624, 0.146847, 0.11272, 0.119523, 0.091637, 0.120342, 0.105192, 0.110862, 0.37838, 0.114338, 0.111428, 0.10861, 0.106243, 0.101501, 0.115195, 0.106622, 0.105551, 0.107212, 0.101938]"
CCCc1nnsc1-c1nnc(C2CCCNC2)o1,"[-0.329024, -0.067678, -0.187465, 0.189701, -0.143777, -0.169382, 0.176109, -0.155614, 0.345097, -0.250705, -0.317056, 0.363963, -0.09368, -0.138223, -0.158557, 0.015222, -0.428585, -0.003579, -0.221206, 0.099816, 0.103862, 0.101667, 0.066055, 0.074212, 0.106102, 0.096243, 0.099801, 0.087135, 0.083726, 0.079962, 0.064289, 0.055225, 0.0646, 0.241255, 0.073422, 0.07707]"
O=C(O)C=C(Cc1cc(F)cc(F)c1)C(F)(F)F,"[-0.537027, 0.673585, -0.550914, -0.256053, -0.012828, -0.194885, 0.168157, -0.312976, 0.345364, -0.156984, -0.37085, 0.346222, -0.156198, -0.315789, 0.754374, -0.243025, -0.241199, -0.24257, 0.428335, 0.158355, 0.120831, 0.124017, 0.149682, 0.177226, 0.145152]"
CNC1COCCc2c(Br)cc(OC)c(OC)c21,"[-0.177469, -0.412696, 0.093655, 0.011706, -0.281629, 0.073865, -0.203198, 0.031681, 0.06083, -0.130339, -0.245792, 0.161497, -0.22433, -0.132217, 0.090399, -0.213144, -0.132796, -0.080439, 0.101102, 0.069284, 0.08942, 0.24005, 0.056906, 0.050162, 0.075616, 0.051252, 0.065827, 0.098574, 0.084554, 0.144625, 0.092221, 0.092961, 0.105887, 0.104914, 0.092329, 0.094731]"
S(=O)(=O)(N=c1sc(CC)c(C)n1C)c1cc([N+]([O-])=O)ccc1,"[1.188584, -0.580654, -0.584512, -0.616764, 0.334055, -0.023328, -0.086104, -0.081976, -0.326827, 0.141916, -0.378412, -0.062093, -0.200097, -0.077733, -0.097869, 0.059314, 0.584963, -0.388076, -0.382364, -0.092616, -0.070448, -0.049797, 0.089539, 0.08672, 0.105002, 0.105843, 0.104264, 0.139035, 0.130679, 0.131134, 0.116029, 0.114583, 0.129572, 0.141136, 0.135496, 0.128404, 0.133404]"
Cc1ccc(S(=O)(=O)n2oc(N)c(Cc3ccccc3)c2=O)cc1,"[-0.386775, 0.198552, -0.151728, -0.061523, -0.124557, 1.119895, -0.551251, -0.535876, -0.236738, -0.181228, 0.431913, -0.621024, -0.287637, -0.131924, 0.101565, -0.170857, -0.09264, -0.111891, -0.090251, -0.151637, 0.464602, -0.520517, -0.058545, -0.158135, 0.131627, 0.123778, 0.128105, 0.125216, 0.127222, 0.357511, 0.332046, 0.092523, 0.108639, 0.107111, 0.103732, 0.103359, 0.105305, 0.114347, 0.125657, 0.12203]"
O=C1O[C@@H]2OC(C)(C)OO[C@]23[C@H]([C@H]1C)CC[C@@H](C)[C@@H]3C,"[-0.51772, 0.616373, -0.314759, 0.294685, -0.386889, 0.52349, -0.467814, -0.461892, -0.216455, -0.158743, 0.104391, -0.049425, -0.095168, -0.346996, -0.142971, -0.161855, 0.053108, -0.363605, -0.031032, -0.368521, 0.048827, 0.135146, 0.134511, 0.144363, 0.138442, 0.139883, 0.148766, 0.066468, 0.103527, 0.112176, 0.123295, 0.121149, 0.077547, 0.076556, 0.075052, 0.076064, 0.050603, 0.106871, 0.101701, 0.103984, 0.074189, 0.116023, 0.111692, 0.104964]"
CCC(c1ccccc1)C(N)c1ccc(OC)cc1OC,"[-0.326566, -0.096885, -0.061179, 0.095762, -0.164183, -0.097673, -0.121071, -0.099449, -0.141113, 0.159279, -0.700433, -0.104096, -0.090947, -0.286002, 0.284215, -0.215121, -0.130954, -0.368759, 0.23925, -0.196819, -0.131275, 0.098274, 0.099682, 0.095373, 0.067177, 0.063351, 0.056658, 0.103444, 0.097887, 0.100855, 0.100351, 0.102382, 0.048718, 0.28396, 0.275008, 0.103245, 0.117427, 0.095514, 0.108448, 0.094922, 0.135378, 0.098813, 0.097884, 0.10927]"
N#Cc1nc2sc3nc4ccccc4n3c2nc1C#N,"[-0.364317, 0.251605, 0.130652, -0.256353, 0.103897, 0.105948, 0.239753, -0.414104, 0.15734, -0.151, -0.09484, -0.090558, -0.155361, 0.10609, -0.097765, 0.28937, -0.300478, 0.152116, 0.252182, -0.356312, 0.135703, 0.113724, 0.115938, 0.12677]"
CC1CC(C(=O)NCCCc2ccccc2)CC(=O)N1,"[-0.394684, 0.222975, -0.209753, -0.078657, 0.533218, -0.575783, -0.420712, 0.036006, -0.151657, -0.168918, 0.110027, -0.161897, -0.095912, -0.116572, -0.094427, -0.163219, -0.276683, 0.586354, -0.631652, -0.451885, 0.121199, 0.118565, 0.114597, 0.030277, 0.095331, 0.099582, 0.074212, 0.298297, 0.083978, 0.060338, 0.081719, 0.075218, 0.087271, 0.082239, 0.105674, 0.101524, 0.100204, 0.101873, 0.106959, 0.12688, 0.12466, 0.313237]"
[O-][N+](=O)c1cc(Nc2c([N+]([O-])=O)ccc3nonc23)ccc1,"[-0.382914, 0.583528, -0.384164, 0.067427, -0.187297, 0.222493, -0.327489, 0.220515, -0.077314, 0.589018, -0.421096, -0.400308, -0.090528, -0.170984, 0.160238, -0.226847, 0.103373, -0.16577, 0.048035, -0.131217, -0.060787, -0.108036, 0.150341, 0.311558, 0.140114, 0.142655, 0.134554, 0.125617, 0.135282]"
CCn1nc(C)c(S(=O)(=O)NC(C)(CN)CC(C)C)c1C,"[-0.354198, 0.004034, 0.111064, -0.384909, 0.271756, -0.391005, -0.381419, 1.218485, -0.61306, -0.596304, -0.594374, 0.316266, -0.422032, -0.011108, -0.657019, -0.235041, 0.131675, -0.36934, -0.364052, 0.216558, -0.39974, 0.113193, 0.119995, 0.119383, 0.084504, 0.096019, 0.133385, 0.136251, 0.124114, 0.305276, 0.112704, 0.117229, 0.126035, 0.043531, 0.06919, 0.2845, 0.261315, 0.089855, 0.082675, 0.042392, 0.10518, 0.097194, 0.107652, 0.102408, 0.101189, 0.103618, 0.133154, 0.142188, 0.149638]"
CC(C)(N)Cc1coc2cc(Br)ccc12,"[-0.401765, 0.392002, -0.404985, -0.748181, -0.241736, -0.000416, -0.011912, -0.175779, 0.218021, -0.243772, 0.12366, -0.141505, -0.172261, -0.089622, -0.056294, 0.111608, 0.114838, 0.111741, 0.112907, 0.106096, 0.115565, 0.28664, 0.2917, 0.091413, 0.093805, 0.12574, 0.154583, 0.124734, 0.113176]"
O=C(Nn1cnnc1)/C(C#N)=C/c1oc(-c2ccccc2)cc1,"[-0.509215, 0.513651, -0.352415, 0.128346, 0.05531, -0.263775, -0.256901, 0.049232, -0.132654, 0.282772, -0.433439, -0.076018, 0.188441, -0.177959, 0.225334, 0.010783, -0.115407, -0.093489, -0.083498, -0.09344, -0.120199, -0.220932, -0.155282, 0.30673, 0.148885, 0.147936, 0.151324, 0.116509, 0.112916, 0.108968, 0.111438, 0.115587, 0.157867, 0.152594]"
Cc1cn2c(S(=O)(=O)N3CCOCC3)c(C(C)C)nc2s1,"[-0.354688, 0.065434, -0.117188, 0.033422, -0.21994, 1.114816, -0.555842, -0.564651, -0.310526, -0.056112, 0.040321, -0.293588, 0.04072, -0.056394, 0.192998, 0.075659, -0.354721, -0.350894, -0.440458, 0.216732, 0.026669, 0.14138, 0.130887, 0.131585, 0.154534, 0.09664, 0.07092, 0.084491, 0.054908, 0.083109, 0.058448, 0.08968, 0.074329, 0.066028, 0.109748, 0.088632, 0.112186, 0.105828, 0.107824, 0.107075]"
O=c1[nH]c2c(c(=O)n1-c1ccccc1)CCCS2,"[-0.583485, 0.649072, -0.40802, 0.188164, -0.203489, 0.492801, -0.525642, -0.263722, 0.192353, -0.160414, -0.086561, -0.105241, -0.088537, -0.156008, -0.118923, -0.12162, -0.125731, -0.070846, 0.339262, 0.127128, 0.106896, 0.105325, 0.107047, 0.127753, 0.095287, 0.084447, 0.084834, 0.092526, 0.105647, 0.119696]"
Cc1noc(C)c1NC(=O)C1(S(N)(=O)=O)CC1,"[-0.37169, 0.18359, -0.298779, -0.078991, 0.210951, -0.396962, -0.010207, -0.363485, 0.532735, -0.48263, -0.152508, 1.232384, -0.792739, -0.590668, -0.590038, -0.211426, -0.212966, 0.147, 0.13254, 0.133294, 0.133197, 0.143578, 0.144149, 0.281927, 0.360636, 0.360413, 0.141807, 0.136115, 0.13675, 0.142024]"
O=C1C(N)=C2[C@@](C)([C@@H]3[C@H]([C@H]4[C@@](C)(C(=O)CC4)CC3)CC2)CC1,"[-0.493242, 0.421542, 0.056022, -0.652593, -0.012195, 0.121291, -0.380169, -0.050228, -0.025203, -0.046799, 0.038349, -0.364929, 0.464366, -0.483159, -0.271647, -0.154444, -0.162721, -0.153483, -0.140385, -0.15094, -0.173128, -0.246725, 0.302873, 0.300173, 0.111422, 0.112034, 0.112004, 0.053993, 0.053484, 0.060793, 0.114173, 0.115749, 0.121294, 0.117273, 0.120371, 0.078982, 0.078676, 0.077234, 0.077393, 0.071364, 0.078528, 0.070037, 0.075042, 0.086098, 0.0845, 0.079309, 0.083269, 0.112148, 0.112201]"
Clc1ncnc(Cl)c1CNc1cnns1,"[-0.068915, 0.295616, -0.399623, 0.302416, -0.398749, 0.300897, -0.061106, -0.125174, -0.00213, -0.359094, 0.142616, -0.161167, -0.088255, -0.186991, 0.081122, 0.100386, 0.091662, 0.099763, 0.283204, 0.153519]"
CSc1ncc(C(=O)N2CCC(C)(O)C(C)(C)C2)cn1,"[-0.347303, -0.037673, 0.33887, -0.389805, 0.138725, -0.140972, 0.468305, -0.560756, -0.164305, -0.017862, -0.248325, 0.336597, -0.440897, -0.562791, 0.132915, -0.375256, -0.363069, -0.067415, 0.14414, -0.375211, 0.137449, 0.13914, 0.157204, 0.103439, 0.078282, 0.058865, 0.098147, 0.104007, 0.119105, 0.121423, 0.123287, 0.370539, 0.114384, 0.107603, 0.11318, 0.101889, 0.105045, 0.113798, 0.069637, 0.090431, 0.105234]"
CCOC(=O)C1=C(C)N=C(OC)NC1c1cccc([N+](=O)[O-])c1,"[-0.362545, 0.121758, -0.276945, 0.577349, -0.562399, -0.324399, 0.357218, -0.395337, -0.591325, 0.584251, -0.241821, -0.119279, -0.44164, 0.161467, 0.048781, -0.09543, -0.074839, -0.116236, 0.056084, 0.584255, -0.392234, -0.399229, -0.149897, 0.113863, 0.113641, 0.11251, 0.062279, 0.063716, 0.128243, 0.121933, 0.131676, 0.111538, 0.106546, 0.10428, 0.324821, 0.065185, 0.114184, 0.117312, 0.13039, 0.130275]"
Cc1c(Cl)c(C(C)N)cc2c1NC(=O)C2(C)C,"[-0.353251, 0.0106, 0.049035, -0.106781, -0.045555, 0.239256, -0.381597, -0.719703, -0.165881, -0.040011, 0.125293, -0.422794, 0.53274, -0.543509, 0.095877, -0.361862, -0.368362, 0.1211, 0.120204, 0.121737, 0.038067, 0.103855, 0.115699, 0.113889, 0.284744, 0.276239, 0.113794, 0.333948, 0.116845, 0.117472, 0.119219, 0.11987, 0.12191, 0.117913]"
CN(C(=O)c1cnccn1)C1(c2ccccc2Cl)CCCCC1=O,"[-0.220444, -0.164158, 0.427109, -0.498105, 0.095099, 0.033394, -0.269238, 0.050075, 0.05451, -0.284127, 0.092662, -0.02311, -0.120096, -0.102468, -0.075729, -0.156115, 0.124979, -0.104314, -0.196054, -0.128916, -0.106478, -0.244408, 0.463496, -0.471655, 0.104765, 0.123801, 0.110898, 0.110332, 0.101316, 0.102173, 0.108387, 0.107698, 0.112335, 0.124709, 0.088158, 0.104248, 0.081208, 0.073197, 0.072184, 0.074704, 0.113354, 0.110621]"
Cc1cc(C)n(CC(O)Cn2c(C)c(C)c3cccc(Cl)c23)n1,"[-0.377381, 0.256541, -0.387368, 0.190487, -0.385428, 0.096849, -0.129227, 0.20269, -0.552283, -0.085384, -0.090988, 0.133545, -0.38263, -0.045392, -0.333484, -0.020363, -0.137795, -0.107195, -0.183789, 0.069392, -0.103635, 0.039625, -0.415353, 0.122715, 0.121356, 0.125619, 0.150411, 0.126017, 0.115387, 0.139018, 0.089378, 0.106359, 0.028989, 0.361999, 0.090242, 0.10215, 0.140014, 0.131044, 0.124837, 0.119087, 0.111102, 0.107893, 0.105998, 0.105067, 0.123885]"
Cc1cc2nc(NC3N=CC(=O)N3)nc(C)c2cc1C,"[-0.370052, 0.136933, -0.246958, 0.257431, -0.532167, 0.536332, -0.459869, 0.384249, -0.337722, 0.027371, 0.529212, -0.550576, -0.496739, -0.496647, 0.359599, -0.412558, -0.113828, -0.175929, 0.089072, -0.36374, 0.120298, 0.12328, 0.122404, 0.121326, 0.319403, 0.07641, 0.145553, 0.339592, 0.138383, 0.134913, 0.137114, 0.106687, 0.119181, 0.116618, 0.115424]"
CC(C)CN1C(=O)NC(NC(=O)c2ccco2)(C(F)(F)F)C1=O,"[-0.366701, 0.105111, -0.368393, -0.041011, -0.227946, 0.648044, -0.530833, -0.516946, 0.118971, -0.460222, 0.507706, -0.514564, 0.051829, -0.154315, -0.192942, 0.062532, -0.133413, 0.680735, -0.229707, -0.213148, -0.227549, 0.450467, -0.448827, 0.111007, 0.109078, 0.106359, 0.05134, 0.110695, 0.102425, 0.109632, 0.089703, 0.100185, 0.361183, 0.314263, 0.158845, 0.152327, 0.124079]"
C/C=C1/CC(CC)(CCCC)OOC1CC(=O)O,"[-0.318048, -0.112472, 0.013033, -0.253007, 0.266782, -0.162477, -0.313556, -0.223268, -0.122794, -0.073661, -0.324016, -0.193952, -0.167152, 0.147916, -0.337061, 0.714959, -0.566712, -0.556813, 0.109465, 0.111497, 0.113366, 0.092501, 0.106551, 0.097333, 0.087191, 0.074789, 0.099257, 0.105904, 0.100856, 0.085513, 0.085624, 0.063107, 0.073414, 0.060129, 0.062802, 0.091885, 0.096051, 0.09838, 0.054863, 0.146258, 0.14283, 0.422732]"
CCCC(=O)c1c(O)cc(O)c(C(=O)CCC)c1O,"[-0.325236, -0.057008, -0.264173, 0.516992, -0.478205, -0.326759, 0.388686, -0.456513, -0.463094, 0.385045, -0.46042, -0.34713, 0.487777, -0.486686, -0.248608, -0.063765, -0.327, 0.362798, -0.464883, 0.097946, 0.095568, 0.095915, 0.066216, 0.063604, 0.117135, 0.100589, 0.405504, 0.153313, 0.403278, 0.112698, 0.112489, 0.065775, 0.066013, 0.09839, 0.097073, 0.097024, 0.379652]"
COc1ccc2c(c1)[C@]1(CC=C(C)C)CCN(C)[C@@H]1N2CC=C(C)C,"[-0.129165, -0.229426, 0.229143, -0.218439, -0.182099, 0.11744, -0.016397, -0.272334, 0.081465, -0.162986, -0.203883, 0.182426, -0.372841, -0.380147, -0.200417, -0.020261, -0.183413, -0.226312, 0.14366, -0.229242, 0.001524, -0.229841, 0.186969, -0.365977, -0.3813, 0.090352, 0.091554, 0.105632, 0.122938, 0.111135, 0.113392, 0.08876, 0.083146, 0.086104, 0.114466, 0.11687, 0.112051, 0.111966, 0.109964, 0.112109, 0.078197, 0.088224, 0.050179, 0.073683, 0.092278, 0.073423, 0.096019, 0.04839, 0.048817, 0.076982, 0.092724, 0.113936, 0.112922, 0.113707, 0.111854, 0.110099, 0.109978]"
COc1cc2c(cc1OC)C(=O)NC(c1ccsc1)N2,"[-0.128901, -0.186598, 0.201109, -0.338497, 0.244174, -0.179278, -0.200216, 0.107726, -0.194064, -0.133172, 0.554581, -0.59837, -0.480148, 0.284839, 0.00847, -0.166039, -0.186452, 0.111637, -0.225867, -0.445449, 0.09157, 0.098142, 0.098827, 0.144428, 0.121413, 0.098944, 0.106762, 0.09805, 0.319338, 0.020873, 0.133297, 0.153651, 0.159619, 0.305601]"
N#Cc1c2ccc(OCC(=O)NCc3ccco3)cc2n2ccccc12,"[-0.493554, 0.30346, -0.173008, -0.012405, -0.09382, -0.208358, 0.256608, -0.229826, -0.080677, 0.523231, -0.569251, -0.402519, -0.030539, 0.181075, -0.248443, -0.202379, 0.017327, -0.166367, -0.318685, 0.121573, 0.019784, 0.014631, -0.16949, -0.057743, -0.166591, 0.144187, 0.119542, 0.134336, 0.103712, 0.121957, 0.297039, 0.096377, 0.11067, 0.152228, 0.142377, 0.114065, 0.135243, 0.122772, 0.130969, 0.119965, 0.140527]"
CC(C#N)Cn1nc2c(c1C(F)(F)F)CCCC2,"[-0.355864, 0.030928, 0.297852, -0.462092, -0.088846, 0.163704, -0.342394, 0.147832, -0.028159, -0.199294, 0.766801, -0.25314, -0.25208, -0.228939, -0.14471, -0.123299, -0.117223, -0.170716, 0.121648, 0.123705, 0.125339, 0.105928, 0.101315, 0.119385, 0.088506, 0.087919, 0.073432, 0.077412, 0.075503, 0.073663, 0.090212, 0.095672]"
COCc1c(-c2ncnn2-c2ccc3nc(C)sc3c2)noc1C,"[-0.139837, -0.232075, 0.06455, -0.133526, 0.073151, 0.232748, -0.424591, 0.147227, -0.317229, 0.090931, 0.143545, -0.15109, -0.130198, 0.182836, -0.411411, 0.296843, -0.400502, -0.041714, 0.001314, -0.188447, -0.223934, -0.075218, 0.259827, -0.402312, 0.081616, 0.101028, 0.082537, 0.061689, 0.05913, 0.126812, 0.124636, 0.132743, 0.146441, 0.149228, 0.146758, 0.141963, 0.140983, 0.140601, 0.142946]"
CC(C)(C)c1ccn(C2(C(=O)O)CCN(CC3CCOC3)CC2)n1,"[-0.378413, 0.223765, -0.379388, -0.381956, 0.144458, -0.291498, -0.072597, 0.111141, 0.08986, 0.612921, -0.545863, -0.511946, -0.209616, -0.017128, -0.225024, -0.059906, -0.008305, -0.200901, 0.073745, -0.315621, 0.03526, -0.024907, -0.217781, -0.322059, 0.11283, 0.106817, 0.108939, 0.110121, 0.108099, 0.106707, 0.111815, 0.107799, 0.107224, 0.143946, 0.126067, 0.422071, 0.099856, 0.098799, 0.072033, 0.056151, 0.040462, 0.06013, 0.063254, 0.08189, 0.0735, 0.037253, 0.05635, 0.045416, 0.065285, 0.076915, 0.067793, 0.098373, 0.105865]"
S(=O)(=O)(c1ccc(C)cc1)c1[nH]c(COC)cc(=O)c1,"[1.01242, -0.57474, -0.547674, -0.124694, -0.069846, -0.152295, 0.197536, -0.387345, -0.152186, -0.063062, 0.067377, -0.284426, 0.242952, -0.015478, -0.225105, -0.138432, -0.336103, 0.466842, -0.568191, -0.280269, 0.117761, 0.123015, 0.130799, 0.126214, 0.126845, 0.123897, 0.121596, 0.322439, 0.081366, 0.079635, 0.084357, 0.083439, 0.108084, 0.150461, 0.152811]"
O=C1Cc2c(ccc(Cl)c2N2CCN(Cc3ccccc3)CC2)N1,"[-0.568414, 0.594328, -0.291674, -0.071583, 0.191283, -0.218023, -0.137386, 0.034075, -0.126232, 0.085485, -0.156122, -0.041942, -0.052153, -0.202497, -0.079113, 0.082473, -0.137242, -0.096842, -0.113084, -0.091646, -0.160314, -0.043619, -0.055861, -0.425587, 0.145726, 0.136023, 0.130381, 0.122612, 0.053493, 0.080123, 0.068324, 0.084709, 0.084464, 0.054234, 0.1025, 0.102931, 0.102745, 0.098988, 0.10513, 0.0558, 0.068107, 0.08737, 0.057185, 0.340846]"
N#CC(C(=O)c1cnn(-c2ccccc2)c1)c1nnc2n1CCCCC2,"[-0.433421, 0.316961, -0.177622, 0.459908, -0.438049, -0.163684, 0.001578, -0.276325, 0.15398, 0.141435, -0.159065, -0.077047, -0.108698, -0.07333, -0.180435, -0.04082, 0.202301, -0.283096, -0.323088, 0.268573, -0.09194, -0.012703, -0.147364, -0.13091, -0.115601, -0.199949, 0.147025, 0.128467, 0.117697, 0.114449, 0.109354, 0.112519, 0.125205, 0.15156, 0.08646, 0.088524, 0.092839, 0.084021, 0.074488, 0.073069, 0.075792, 0.084007, 0.105642, 0.117293]"
CCOC(=O)C1CN(Cc2ccco2)C(=O)C1=O,"[-0.367232, 0.122668, -0.290419, 0.610846, -0.529016, -0.255432, -0.04264, -0.115614, -0.090141, 0.178817, -0.248356, -0.203186, 0.021084, -0.150699, 0.372953, -0.496456, 0.385866, -0.377705, 0.115872, 0.119293, 0.118706, 0.067606, 0.070825, 0.15546, 0.083858, 0.093677, 0.107634, 0.121183, 0.153453, 0.14406, 0.12304]"
CC(=O)NS(=O)(=O)c1ccc(Nc2ncccc2N)cc1,"[-0.487661, 0.678519, -0.554174, -0.609631, 1.20161, -0.574937, -0.574397, -0.173695, -0.054599, -0.203916, 0.271113, -0.409759, 0.241255, -0.390806, 0.062027, -0.138514, -0.164926, 0.183633, -0.634716, -0.195982, -0.044873, 0.153159, 0.157393, 0.150678, 0.329242, 0.126682, 0.133583, 0.302787, 0.083836, 0.120939, 0.129379, 0.325512, 0.317373, 0.120082, 0.123786]"
O=C1N(Cc2ccccc2)c2nc(C)nc(N)c2CN1,"[-0.602438, 0.623744, -0.20687, -0.050911, 0.081259, -0.143837, -0.101733, -0.108907, -0.097266, -0.144632, 0.343914, -0.510739, 0.497593, -0.430902, -0.558933, 0.44964, -0.66266, -0.252025, 0.061079, -0.448749, 0.096921, 0.090729, 0.101084, 0.102204, 0.100227, 0.100677, 0.11021, 0.136698, 0.134075, 0.140809, 0.346887, 0.34139, 0.067612, 0.064083, 0.329767]"
COC(=O)C1(N)CC2=C(CN(C(=O)OCc3ccccc3)C2)C1,"[-0.125076, -0.252277, 0.517527, -0.515694, 0.207758, -0.724543, -0.218697, 0.017263, 0.028461, -0.047291, -0.236935, 0.655653, -0.608464, -0.309599, 0.03444, 0.06987, -0.151271, -0.091165, -0.107735, -0.093057, -0.136115, -0.041492, -0.221987, 0.104041, 0.110677, 0.103165, 0.301962, 0.298543, 0.108996, 0.095903, 0.081814, 0.087753, 0.084726, 0.081108, 0.1071, 0.102846, 0.103166, 0.101323, 0.106034, 0.090581, 0.079441, 0.102099, 0.099149]"
S(=O)(=O)(N1C(C(=O)N(C(C)C)C)CSC1)c1sccc1,"[1.12406, -0.554363, -0.535117, -0.300312, 0.028996, 0.438823, -0.535815, -0.170544, 0.215081, -0.391432, -0.391266, -0.215328, -0.177704, -0.146968, -0.032317, -0.21622, 0.162303, -0.157829, -0.113061, -0.082635, 0.087202, 0.061275, 0.111461, 0.121718, 0.107053, 0.120376, 0.107551, 0.114811, 0.102881, 0.121062, 0.106559, 0.112994, 0.114395, 0.099217, 0.117753, 0.162477, 0.138018, 0.144848]"
CCOc1cc(C#N)cc(I)c1OC(C)=O,"[-0.360762, 0.11843, -0.258242, 0.173348, -0.197644, 0.072877, 0.282007, -0.437983, -0.132145, -0.019441, -0.025334, 0.147504, -0.300741, 0.693357, -0.494597, -0.514803, 0.118544, 0.114951, 0.116107, 0.056328, 0.05855, 0.157561, 0.137767, 0.16691, 0.159417, 0.168035]"
CCOC(=O)c1ccc(-c2coc3cc(O)cc(O)c3c2=O)o1,"[-0.363259, 0.125038, -0.286843, 0.528182, -0.527164, 0.046821, -0.16222, -0.22683, 0.23706, -0.196657, 0.132138, -0.133762, 0.293847, -0.383253, 0.39562, -0.487165, -0.412146, 0.390552, -0.472258, -0.312246, 0.426943, -0.485073, -0.166717, 0.114815, 0.114652, 0.116014, 0.065962, 0.065474, 0.160135, 0.158227, 0.119197, 0.165716, 0.416762, 0.161196, 0.381244]"
CC(=O)N1C=Cc2ccccc2C1C1c2ccccc2C=CN1C(C)=O,"[-0.477623, 0.587045, -0.542498, -0.176228, 0.003795, -0.224248, 0.077361, -0.137712, -0.094862, -0.096661, -0.138118, 0.016286, 0.045036, 0.045826, 0.003752, -0.139029, -0.093571, -0.105672, -0.134187, 0.070713, -0.213571, 0.005075, -0.208089, 0.59609, -0.477185, -0.551454, 0.15634, 0.151444, 0.152423, 0.103176, 0.128121, 0.113463, 0.106151, 0.105835, 0.109119, 0.079879, 0.058442, 0.083529, 0.100934, 0.105137, 0.107817, 0.131585, 0.107169, 0.161912, 0.161928, 0.135326]"
Nc1ccc2c(O)c(N)c(S(=O)(=O)O)cc2c1N,"[-0.681224, 0.116882, -0.154556, -0.20612, -0.016384, 0.137453, -0.47755, 0.212632, -0.636776, -0.23975, 1.286857, -0.603896, -0.584578, -0.647886, -0.109202, -0.042933, 0.200058, -0.631288, 0.299643, 0.295621, 0.117466, 0.0935, 0.398251, 0.335399, 0.329225, 0.458349, 0.111104, 0.325247, 0.314456]"
COc1cc2c(cc1OC)C1Cc3c(cnn3C)C(=O)N1CC2,"[-0.132987, -0.186352, 0.146772, -0.284922, 0.065428, -0.010857, -0.252155, 0.149513, -0.201713, -0.125646, 0.114482, -0.233917, 0.116457, -0.225602, -0.002789, -0.348708, 0.17864, -0.245382, 0.498139, -0.577949, -0.203073, -0.012601, -0.183601, 0.0978, 0.096998, 0.109579, 0.122291, 0.122328, 0.092003, 0.089774, 0.09333, 0.049745, 0.114889, 0.113954, 0.129678, 0.118003, 0.122698, 0.139218, 0.087155, 0.063947, 0.092711, 0.10272]"
s1c(-n2c(=O)n(CC#N)nc2)nc(-c2cscc2)c1,"[0.091852, 0.273987, -0.176339, 0.54183, -0.508846, -0.048909, -0.059079, 0.298178, -0.420652, -0.297035, 0.155733, -0.407667, 0.199985, 0.033292, -0.224171, 0.111178, -0.191609, -0.150418, -0.279561, 0.152174, 0.146745, 0.147354, 0.154728, 0.159293, 0.128233, 0.169724]"
CC(OCCCC1CCCNC1)c1cnccn1,"[-0.389115, 0.175908, -0.3003, 0.059103, -0.174404, -0.159079, -0.001487, -0.14957, -0.154201, 0.009955, -0.442408, -0.015033, 0.139205, 0.000761, -0.283636, 0.039924, 0.04697, -0.296905, 0.124703, 0.117247, 0.122918, 0.037867, 0.068619, 0.039691, 0.070426, 0.084479, 0.072059, 0.069863, 0.046163, 0.068018, 0.069471, 0.070251, 0.066635, 0.061611, 0.048687, 0.232521, 0.059045, 0.060079, 0.103581, 0.098345, 0.102033]"
O=C1NC(OCCc2ccccc2)(C)C(C)=C1C#N,"[-0.530498, 0.546017, -0.523625, 0.417032, -0.328693, 0.083371, -0.210157, 0.094627, -0.153781, -0.081838, -0.106434, -0.09237, -0.16641, -0.442363, 0.108912, -0.37802, -0.153898, 0.321987, -0.429697, 0.338734, 0.070069, 0.046757, 0.096686, 0.094559, 0.107157, 0.103834, 0.102794, 0.100606, 0.105634, 0.145467, 0.134938, 0.135372, 0.140658, 0.146178, 0.156397]"
CCC1C2Cc3ccc(O)cc3C1(CC)CCN2C(=O)CN,"[-0.327438, -0.094818, -0.074037, 0.106034, -0.218396, 0.032535, -0.117888, -0.271223, 0.323821, -0.508401, -0.280634, 0.030635, 0.082963, -0.123074, -0.329916, -0.184414, -0.023912, -0.189991, 0.460816, -0.580192, -0.069215, -0.673749, 0.096918, 0.100947, 0.100703, 0.073545, 0.066754, 0.062556, 0.0543, 0.097892, 0.089127, 0.109322, 0.121677, 0.394514, 0.126731, 0.072253, 0.073555, 0.106419, 0.100023, 0.104856, 0.08279, 0.092245, 0.062058, 0.079397, 0.091557, 0.091574, 0.289557, 0.289221]"
N=CN1[C@@H]2C[C@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@H]21,"[-0.683839, 0.278082, -0.211506, 0.083196, -0.258059, 0.220874, -0.31261, 0.609098, -0.527169, -0.205153, 0.110825, -0.539931, 0.089126, -0.151391, -0.093088, -0.105785, -0.089938, -0.146622, -0.249369, 0.095405, 0.035128, -0.300781, 0.03483, 0.294518, 0.066559, 0.076568, 0.102815, 0.106322, 0.042763, 0.100932, 0.0748, 0.051468, 0.37368, 0.108621, 0.10175, 0.101661, 0.10566, 0.110948, 0.102783, 0.103764, 0.07801, 0.107384, 0.107672]"
COCc1ncn(Cc2nc(-c3cc(C)c(OC)cc3C)oc2C)n1,"[-0.135474, -0.247873, -0.016562, 0.281205, -0.458294, 0.091262, 0.138887, -0.074037, 0.043601, -0.478004, 0.358363, -0.108906, -0.149297, 0.044755, -0.356298, 0.213973, -0.189245, -0.137076, -0.312525, 0.169768, -0.373445, -0.199677, 0.202315, -0.39361, -0.37226, 0.099555, 0.083025, 0.079421, 0.076991, 0.09326, 0.132819, 0.118771, 0.115983, 0.10953, 0.116288, 0.116214, 0.121154, 0.099318, 0.111059, 0.099394, 0.121843, 0.11375, 0.121237, 0.121676, 0.140383, 0.133823, 0.13296]"
CSc1nsc(NC(=O)N2CC(C)CCC2C)n1,"[-0.341326, -0.037333, 0.335894, -0.458695, 0.130078, 0.352875, -0.429074, 0.610841, -0.553561, -0.2295, -0.049454, 0.064952, -0.367892, -0.155683, -0.181011, 0.183424, -0.391985, -0.496832, 0.13965, 0.139006, 0.154362, 0.325313, 0.083991, 0.071375, 0.051442, 0.106781, 0.113586, 0.105548, 0.074987, 0.078335, 0.078411, 0.091544, 0.053159, 0.109036, 0.118057, 0.119701]"
S=c1nc2n(n1CC(=O)N1Cc3c(cccc3)CC1)cccc2,"[-0.496878, 0.32981, -0.489854, 0.328026, 0.072325, -0.039921, -0.170472, 0.470319, -0.570838, -0.137281, -0.05413, 0.031046, 0.061754, -0.153196, -0.1038, -0.105898, -0.148461, -0.179378, -0.022677, 0.018114, -0.17394, -0.020417, -0.202699, 0.128693, 0.1228, 0.079502, 0.097981, 0.108399, 0.105764, 0.105489, 0.111455, 0.11018, 0.097293, 0.069556, 0.066952, 0.134913, 0.138588, 0.12764, 0.153243]"
CSc1nc(N(C)CCO)c2sc3c(c2n1)COC(C)(C)C3,"[-0.345111, -0.069888, 0.34753, -0.463621, 0.336383, -0.113731, -0.215736, -0.081307, 0.092801, -0.538081, -0.200245, 0.007345, 0.038307, -0.089825, 0.216857, -0.432623, 0.065765, -0.330303, 0.38836, -0.437914, -0.421964, -0.252264, 0.151736, 0.135303, 0.135387, 0.099359, 0.109544, 0.108494, 0.066541, 0.094593, 0.073418, 0.046886, 0.367277, 0.085136, 0.061524, 0.117222, 0.125999, 0.128981, 0.12058, 0.122007, 0.120547, 0.112134, 0.116594]"
O=C1O[C@H]2[C@@H]3O[C@H]4c5c6c(cc(=O)cc5C)CC[C@]1([C@H]6[C@@H]24)[C@@H]3C,"[-0.515496, 0.566094, -0.298304, 0.122248, 0.107643, -0.32925, 0.151531, -0.055581, 0.006414, 0.108992, -0.267075, 0.483235, -0.510932, -0.285795, 0.172566, -0.382606, -0.161635, -0.154398, -0.039071, -0.07102, -0.134875, -0.031111, -0.36319, 0.085288, 0.07333, 0.059722, 0.136528, 0.133696, 0.128852, 0.126126, 0.125103, 0.093729, 0.101341, 0.086849, 0.093862, 0.097485, 0.106698, 0.08222, 0.115002, 0.114717, 0.121065]"
NS(=O)(=O)c1cncc(OC2CC2)c1Br,"[-0.772691, 1.247803, -0.611936, -0.612173, -0.175162, 0.080154, -0.307584, 0.013002, 0.181936, -0.244219, 0.159539, -0.262562, -0.275195, 0.040003, -0.037553, 0.376, 0.374696, 0.100224, 0.120962, 0.081759, 0.126343, 0.13442, 0.134324, 0.12791]"
CC(O)(c1cccc(Br)c1)C1(N)CCCC1,"[-0.431663, 0.286431, -0.580176, 0.041475, -0.127797, -0.070883, -0.157509, 0.118198, -0.157132, -0.1766, 0.250544, -0.749975, -0.191069, -0.112744, -0.11369, -0.21267, 0.130543, 0.127608, 0.127286, 0.387182, 0.110122, 0.115309, 0.127291, 0.120606, 0.291526, 0.283671, 0.081735, 0.086176, 0.063662, 0.056093, 0.053872, 0.064624, 0.073237, 0.084716]"
Cc1sc2nc(CN3CCOCC3)[nH]c(=O)c2c1-c1ccccc1,"[-0.355938, 0.051458, 0.012182, 0.184856, -0.463177, 0.417628, -0.141861, -0.185396, -0.072535, 0.049508, -0.309694, 0.045621, -0.078385, -0.406953, 0.554041, -0.553228, -0.206335, -0.018465, 0.084027, -0.139666, -0.10165, -0.103834, -0.094701, -0.118829, 0.128229, 0.128917, 0.128483, 0.073943, 0.111671, 0.074508, 0.058671, 0.077909, 0.053223, 0.047087, 0.068691, 0.071515, 0.093859, 0.317456, 0.105456, 0.103043, 0.099112, 0.102797, 0.106754]"
O=c1c(Cc2ccccc2F)c(O)[nH]c2c(-c3ccccn3)cnn12,"[-0.498817, 0.47826, -0.302142, -0.147709, -0.037116, -0.114758, -0.115654, -0.06998, -0.225148, 0.229141, -0.158412, 0.449731, -0.458189, -0.364202, 0.244461, -0.202567, 0.257623, -0.20247, -0.030884, -0.166597, 0.105337, -0.371172, 0.012333, -0.290564, -0.014455, 0.096243, 0.127302, 0.118051, 0.110728, 0.111579, 0.137854, 0.39659, 0.335117, 0.115159, 0.112931, 0.118163, 0.084482, 0.129752]"
CCC1=C(C(=O)N(C)Cc2cnccn2)Cc2ccccc2O1,"[-0.31935, -0.14664, 0.229391, -0.217328, 0.501147, -0.546785, -0.13877, -0.220311, -0.090033, 0.191569, 0.016566, -0.279239, 0.033804, 0.047223, -0.327613, -0.139028, -0.000952, -0.129743, -0.122207, -0.089188, -0.204632, 0.206118, -0.223497, 0.104037, 0.106988, 0.102914, 0.100025, 0.08438, 0.109041, 0.097053, 0.110976, 0.100778, 0.100124, 0.110708, 0.100723, 0.097442, 0.09055, 0.096293, 0.112415, 0.10375, 0.108261, 0.133042]"
Cn1cc(S(=O)(=O)Nc2nc(C3CC3)cs2)cc1C(N)=O,"[-0.234212, 0.123841, -0.028611, -0.221855, 1.197887, -0.563358, -0.568631, -0.544902, 0.35477, -0.481585, 0.231965, -0.052125, -0.228702, -0.224249, -0.3246, 0.002991, -0.174181, -0.035868, 0.577561, -0.682765, -0.575836, 0.126594, 0.128325, 0.12825, 0.14841, 0.361784, 0.098693, 0.113964, 0.114429, 0.113932, 0.112433, 0.160838, 0.151879, 0.355958, 0.336978]"
Cc1noc2ncnc(SCC(=O)C(C)(C)C)c12,"[-0.393401, 0.274091, -0.250318, -0.088962, 0.389763, -0.433313, 0.289477, -0.393974, 0.233816, 0.016035, -0.272357, 0.443309, -0.451508, 0.159899, -0.378251, -0.379354, -0.37387, -0.224118, 0.143349, 0.144264, 0.14792, 0.093617, 0.14998, 0.12639, 0.111795, 0.110121, 0.112086, 0.121867, 0.104668, 0.111853, 0.124196, 0.117257, 0.113668]"
CCn1c2c(c(=O)n3ncc(C(=O)NCCCOC)c13)CN(C)CC2,"[-0.360433, 0.02621, -0.080158, 0.196315, -0.21823, 0.465529, -0.503028, -0.002284, -0.288415, 0.006605, -0.271869, 0.547719, -0.551981, -0.418798, 0.037706, -0.206373, 0.06718, -0.270379, -0.130519, 0.213595, -0.023581, -0.174362, -0.227966, -0.021861, -0.219074, 0.124184, 0.105435, 0.120875, 0.083067, 0.091323, 0.130614, 0.291539, 0.066902, 0.080769, 0.085059, 0.087507, 0.047534, 0.060535, 0.098646, 0.07741, 0.076771, 0.082988, 0.060396, 0.098955, 0.078289, 0.105023, 0.054083, 0.081745, 0.11267, 0.106134]"
Cc1cncc(C(=O)OC(C)c2c(F)cccc2-n2cncn2)c1,"[-0.374087, 0.120581, 0.04427, -0.335719, 0.085062, -0.10885, 0.578545, -0.517919, -0.30521, 0.240819, -0.390962, -0.156937, 0.277215, -0.141829, -0.223641, -0.043995, -0.17815, 0.126288, 0.101974, 0.10554, -0.422459, 0.148535, -0.330916, -0.10313, 0.121695, 0.126986, 0.126496, 0.095522, 0.100796, 0.055749, 0.130456, 0.129308, 0.130448, 0.146529, 0.119326, 0.133962, 0.136137, 0.122296, 0.129269]"
CC1=c2cc(C)cc(S(=O)(=O)Nc3ccccc3)c2=NC(=O)C1,"[-0.402486, 0.258359, -0.084524, -0.156455, 0.14413, -0.372803, -0.053225, -0.183322, 1.188168, -0.540468, -0.559195, -0.561181, 0.270658, -0.21519, -0.076078, -0.149689, -0.0698, -0.21807, 0.302665, -0.498645, 0.610891, -0.529251, -0.353803, 0.141901, 0.143695, 0.135843, 0.11769, 0.12678, 0.127312, 0.124738, 0.119342, 0.335305, 0.1186, 0.104446, 0.103237, 0.10482, 0.118064, 0.163975, 0.163568]"
CC(C)C1C(C(=O)O)CC(=O)N1c1nccs1,"[-0.368488, 0.077637, -0.36654, 0.074777, -0.150007, 0.674946, -0.552063, -0.538776, -0.283002, 0.554482, -0.525339, -0.244424, 0.274405, -0.363721, 0.036042, -0.217281, 0.038167, 0.108935, 0.110352, 0.102125, 0.057995, 0.102428, 0.117702, 0.113392, 0.063357, 0.119265, 0.424139, 0.133403, 0.139497, 0.122114, 0.164482]"
Cc1nc2ccccn2c1CSc1nnc(C)n1CC(N)=O,"[-0.382666, 0.204197, -0.517993, 0.283262, -0.193831, -0.070897, -0.158869, 0.018304, -0.002381, -0.019399, -0.166082, -0.101257, 0.154815, -0.279427, -0.313124, 0.323868, -0.417179, -0.089967, -0.174124, 0.614012, -0.690311, -0.574475, 0.119733, 0.132359, 0.140572, 0.138025, 0.11163, 0.126655, 0.112961, 0.122908, 0.142926, 0.144771, 0.159995, 0.14614, 0.139119, 0.113126, 0.361794, 0.340812]"
NC1(c2nc3cc(Br)ccc3o2)CC1,"[-0.717243, 0.22834, 0.357094, -0.45011, 0.148873, -0.196938, 0.106152, -0.139348, -0.141926, -0.162719, 0.167581, -0.208949, -0.249603, -0.283512, 0.309152, 0.299731, 0.146916, 0.127593, 0.141885, 0.12721, 0.133488, 0.126353, 0.129979]"
s1c(SC2=C(O)CC(c3ccccc3)CC2=O)nnc1N,"[-0.033379, 0.079173, -0.001039, -0.255235, 0.38363, -0.459246, -0.274488, 0.025876, 0.073572, -0.156561, -0.091445, -0.109854, -0.09138, -0.152228, -0.284639, 0.476265, -0.498837, -0.207567, -0.35381, 0.363449, -0.64421, 0.412496, 0.12289, 0.122728, 0.071582, 0.107725, 0.102276, 0.102521, 0.104859, 0.106309, 0.117437, 0.119781, 0.356975, 0.364371]"
CCC(=O)C(N)Cc1cccc(Br)c1,"[-0.306113, -0.20367, 0.457983, -0.470242, 0.088978, -0.690628, -0.217097, 0.127501, -0.153777, -0.064391, -0.153584, 0.125196, -0.145996, -0.203483, 0.103808, 0.101969, 0.104957, 0.102543, 0.107624, 0.039696, 0.286987, 0.2951, 0.092952, 0.103484, 0.112277, 0.110227, 0.124679, 0.123019]"
NS(=O)(=O)c1c(OC2CC2)cncc1C(F)(F)F,"[-0.803487, 1.228402, -0.570725, -0.560946, -0.175391, 0.229825, -0.232978, 0.158695, -0.272445, -0.262027, 0.001279, -0.273382, 0.062828, -0.137692, 0.767028, -0.234595, -0.235112, -0.255228, 0.36666, 0.368097, 0.075828, 0.130279, 0.132558, 0.142462, 0.120573, 0.117016, 0.112479]"
CCCCCCC(O)(P(=O)(O)O)P(=O)(O)O,"[-0.329256, -0.071163, -0.12853, -0.122121, -0.131107, -0.140959, -0.154475, -0.503953, 1.306386, -0.794057, -0.658391, -0.666093, 1.284718, -0.797185, -0.660316, -0.655021, 0.096337, 0.096793, 0.097272, 0.057733, 0.061406, 0.062985, 0.06308, 0.06774, 0.068947, 0.072408, 0.073236, 0.098317, 0.095027, 0.402696, 0.457379, 0.463447, 0.43363, 0.453091]"
O=C1O[C@H]2[C@H]3C1=C[C@@H]1[C@H](C(=O)[C@H]3[C@](O)(C)C2)CC(=O)C[C@H]1C(=C)C,"[-0.521881, 0.572749, -0.306905, 0.202642, -0.060309, -0.11231, -0.077695, -0.016196, -0.100731, 0.45585, -0.433091, -0.221185, 0.397919, -0.594411, -0.419663, -0.307403, -0.291204, 0.524218, -0.492537, -0.293342, -0.032882, 0.1803, -0.419549, -0.378106, 0.057866, 0.096124, 0.112492, 0.076515, 0.095251, 0.103388, 0.372949, 0.123223, 0.124313, 0.127842, 0.113533, 0.116831, 0.127379, 0.133435, 0.123765, 0.12235, 0.074329, 0.140879, 0.139005, 0.124146, 0.126736, 0.11337]"
C=CCN1COc2c(cc3c4c(c(=O)oc3c2C)CCC4)C1,"[-0.345842, -0.043275, -0.027307, -0.235609, 0.139822, -0.243193, 0.180905, -0.046719, -0.148922, -0.094396, 0.111005, -0.143313, 0.556406, -0.547788, -0.246887, 0.19368, -0.046983, -0.340946, -0.131166, -0.109805, -0.163313, -0.047963, 0.134742, 0.13753, 0.098404, 0.061397, 0.08469, 0.081088, 0.049008, 0.116627, 0.123328, 0.120334, 0.122695, 0.084732, 0.08451, 0.074824, 0.074114, 0.093823, 0.093965, 0.086582, 0.059217]"
CC(CN)N(C)Cc1ncc(Br)cc1Br,"[-0.389243, 0.115416, 0.020318, -0.685929, -0.185507, -0.222608, -0.099313, 0.192867, -0.324043, 0.043545, 0.074841, -0.10568, -0.134423, 0.04614, -0.090001, 0.108873, 0.11341, 0.109907, 0.038301, 0.061986, 0.057047, 0.278397, 0.279112, 0.102549, 0.102424, 0.079577, 0.088946, 0.072629, 0.105808, 0.144654]"
COC(=O)CCC(C)NC1(c2ccccc2Cl)CCCCC1=O,"[-0.124819, -0.264774, 0.627284, -0.550357, -0.275481, -0.164379, 0.198746, -0.386758, -0.464124, 0.114489, -0.021964, -0.112879, -0.100986, -0.085845, -0.161135, 0.105312, -0.086722, -0.19166, -0.118012, -0.112277, -0.251889, 0.431029, -0.478123, 0.102783, 0.101323, 0.1095, 0.11161, 0.122554, 0.091651, 0.078098, 0.044603, 0.106682, 0.108705, 0.113895, 0.249901, 0.097941, 0.106051, 0.11063, 0.127975, 0.081687, 0.089624, 0.071528, 0.074831, 0.0747, 0.068571, 0.118512, 0.111967]"
Cc1occc1C(=O)Nc1nc(SCc2ccc(F)cc2)ns1,"[-0.419598, 0.331053, -0.154763, 0.027848, -0.216939, -0.22685, 0.564627, -0.497298, -0.394935, 0.344412, -0.484913, 0.342401, -0.067697, -0.173489, 0.085246, -0.108329, -0.228349, 0.302283, -0.168004, -0.226862, -0.108531, -0.450211, 0.134541, 0.148034, 0.14748, 0.148873, 0.12492, 0.149475, 0.33062, 0.11647, 0.116749, 0.114691, 0.141812, 0.139848, 0.115386]"
CNC1(C(N)=O)CCN(CCCC(=O)c2ccc(F)cc2)CC1,"[-0.175746, -0.414886, 0.138335, 0.554777, -0.683132, -0.55427, -0.218302, -0.017333, -0.216168, -0.04492, -0.128216, -0.25161, 0.456266, -0.494873, -0.063237, -0.055868, -0.237666, 0.317073, -0.163485, -0.208183, -0.057937, -0.023331, -0.215998, 0.072913, 0.097115, 0.097496, 0.238427, 0.322787, 0.325929, 0.089736, 0.092003, 0.054508, 0.059376, 0.072951, 0.046333, 0.080353, 0.080359, 0.107835, 0.097404, 0.115082, 0.143043, 0.146871, 0.111464, 0.068904, 0.058891, 0.086412, 0.092521]"
O1C23C1C(O)C1C(C)(C2C(O)OC3)CCCC1(C)C,"[-0.306036, 0.183738, -0.001676, 0.204224, -0.548371, -0.125863, 0.17012, -0.397009, -0.213058, 0.412843, -0.610577, -0.345168, -0.004258, -0.179779, -0.119836, -0.180032, 0.212444, -0.389689, -0.395045, 0.087416, 0.038956, 0.369613, 0.076049, 0.108265, 0.10611, 0.110058, 0.09706, 0.028383, 0.390988, 0.089746, 0.069172, 0.075509, 0.077845, 0.066134, 0.069993, 0.070888, 0.073861, 0.105892, 0.102733, 0.110974, 0.100585, 0.100551, 0.106246]"
NC(=O)c1ncc(S(N)(=O)=O)cc1OC1CC1,"[-0.687465, 0.58838, -0.544384, 0.0338, -0.304508, 0.090913, -0.136346, 1.235113, -0.820471, -0.580063, -0.583327, -0.135456, 0.212538, -0.26407, 0.156372, -0.279127, -0.262963, 0.365623, 0.343554, 0.110609, 0.366726, 0.366609, 0.153532, 0.075013, 0.126902, 0.124329, 0.11911, 0.129055]"
CCc1cc(=O)n(CC(O)c2ccc(F)cc2)c(N2CCOCC2)n1,"[-0.31808, -0.14293, 0.322059, -0.404111, 0.523215, -0.572168, -0.165048, -0.07061, 0.189492, -0.538945, -0.00282, -0.106202, -0.231911, 0.296411, -0.169355, -0.228043, -0.102765, 0.441036, -0.241208, -0.055091, 0.047731, -0.308306, 0.043959, -0.051812, -0.509123, 0.103935, 0.10509, 0.103834, 0.097898, 0.097398, 0.145634, 0.099984, 0.09996, 0.052205, 0.37467, 0.109656, 0.140937, 0.141797, 0.120399, 0.074477, 0.096169, 0.050394, 0.061963, 0.047334, 0.080098, 0.072903, 0.077893]"
CCCc1cc(=O)oc2c1c(=O)n(C)c(=O)n2C,"[-0.326775, -0.074143, -0.183072, 0.244161, -0.400321, 0.613919, -0.519242, -0.261732, 0.407891, -0.339876, 0.505757, -0.512754, -0.192272, -0.202366, 0.57696, -0.547133, -0.152864, -0.206386, 0.102301, 0.100463, 0.101874, 0.068854, 0.069793, 0.112406, 0.111211, 0.154185, 0.125031, 0.116766, 0.122219, 0.123611, 0.137347, 0.124188]"
CN1CCO[C@@H]2[C@@H]1c1cc(C#N)ccc1OC2(C)C,"[-0.225878, -0.191063, -0.079187, 0.037026, -0.284089, 0.052796, 0.027666, -0.056323, -0.119132, 0.013066, 0.27626, -0.470573, -0.087554, -0.203899, 0.252019, -0.273381, 0.33334, -0.414368, -0.423327, 0.101128, 0.107978, 0.085411, 0.088686, 0.055993, 0.057454, 0.080195, 0.053601, 0.055378, 0.116979, 0.12334, 0.141022, 0.127087, 0.128247, 0.125658, 0.13492, 0.132257, 0.121267]"
O=C(O[C@H](C(=O)N)C1(C)CC1)c1c2c(ccc1)cccc2,"[-0.52135, 0.587797, -0.273151, 0.021541, 0.58087, -0.537731, -0.701736, 0.148405, -0.37745, -0.254746, -0.276613, -0.097211, 0.054308, 0.072484, -0.123143, -0.101294, -0.099989, -0.150729, -0.097477, -0.089939, -0.134387, 0.093871, 0.35073, 0.338993, 0.122632, 0.119046, 0.105586, 0.119538, 0.121357, 0.122145, 0.117359, 0.109324, 0.111468, 0.116764, 0.107917, 0.105789, 0.107623, 0.1014]"
COC(=O)c1nc(-c2ccc(C)cc2)oc1N1CCOCC1,"[-0.127555, -0.241328, 0.563825, -0.546595, -0.156217, -0.402723, 0.330595, -0.01345, -0.112944, -0.165308, 0.169579, -0.377886, -0.161707, -0.100412, -0.237386, 0.312564, -0.133749, -0.06518, 0.045204, -0.307481, 0.043492, -0.078394, 0.100446, 0.109419, 0.099635, 0.108413, 0.113294, 0.118497, 0.119088, 0.120952, 0.114332, 0.112048, 0.094111, 0.084372, 0.055245, 0.082393, 0.054672, 0.078985, 0.114398, 0.082757]"
C=CCN(C(=O)CC[C@H]1CCCO1)c1nc(-c2ccccc2)cs1,"[-0.326911, -0.046222, -0.02083, -0.19387, 0.536647, -0.491537, -0.264494, -0.183809, 0.215391, -0.195376, -0.151669, 0.075585, -0.339755, 0.271664, -0.427932, 0.18033, 0.05019, -0.125668, -0.098291, -0.108219, -0.096203, -0.139825, -0.2986, 0.060582, 0.135542, 0.139967, 0.10419, 0.093852, 0.104999, 0.123573, 0.098015, 0.089815, 0.089767, 0.032991, 0.081506, 0.085, 0.078024, 0.077959, 0.053782, 0.039526, 0.105726, 0.105395, 0.10291, 0.104334, 0.109314, 0.162633]"
S(c1nccn1C)c1c([N+]([O-])=O)c(=O)[nH]cc1C,"[-0.03343, 0.17602, -0.400867, -0.038094, -0.119475, 0.062242, -0.236212, 0.034371, -0.145021, 0.593746, -0.363454, -0.351117, 0.499675, -0.561516, -0.303384, 0.05116, 0.042608, -0.36981, 0.121185, 0.13882, 0.121106, 0.132373, 0.117942, 0.342806, 0.118549, 0.120104, 0.125141, 0.124536]"
COc1c(C)cc(C)cc1S(=O)(=O)N(C)CC(=O)O,"[-0.136844, -0.226946, 0.181927, 0.07466, -0.363682, -0.188472, 0.160993, -0.376568, -0.149668, -0.203265, 1.123077, -0.546648, -0.569969, -0.244589, -0.220494, -0.174717, 0.673233, -0.534415, -0.560116, 0.104636, 0.10081, 0.092473, 0.12405, 0.121956, 0.121679, 0.116894, 0.12002, 0.123086, 0.122422, 0.126338, 0.099777, 0.115252, 0.108596, 0.129671, 0.132077, 0.422767]"
CC1CC(CN)(c2ccccc2Br)C1,"[-0.360091, 0.104212, -0.238466, 0.107047, 0.025231, -0.666723, 0.021118, -0.135949, -0.103325, -0.091337, -0.144352, 0.069742, -0.129701, -0.23716, 0.100254, 0.101686, 0.100538, 0.046578, 0.085776, 0.087679, 0.062983, 0.036571, 0.260369, 0.279804, 0.112214, 0.106267, 0.110374, 0.116365, 0.08622, 0.086075]"
S=c1n(CC=C)c([C@@H](C[C@@H](O)C)CC(C)C)n[nH]1,"[-0.587577, 0.320937, -0.119668, -0.007234, -0.059474, -0.309371, 0.247375, -0.033177, -0.240246, 0.292563, -0.575096, -0.388431, -0.190555, 0.1272, -0.366424, -0.366499, -0.303241, -0.174953, 0.10009, 0.088915, 0.088848, 0.141098, 0.144095, 0.066953, 0.095104, 0.0896, 0.019371, 0.375709, 0.118307, 0.121533, 0.109833, 0.07817, 0.089487, 0.044814, 0.107356, 0.104741, 0.104104, 0.097632, 0.107717, 0.109189, 0.331205]"
NC1C=C(c2ccc(-c3ccccc3F)cc2)CC1,"[-0.723982, 0.228108, -0.23453, 0.058612, 0.059816, -0.132107, -0.134869, 0.073587, -0.058791, -0.115342, -0.120974, -0.073304, -0.229275, 0.252792, -0.158146, -0.139947, -0.130678, -0.158015, -0.166341, 0.283441, 0.280861, 0.00786, 0.120835, 0.105479, 0.10874, 0.112201, 0.107848, 0.107544, 0.13904, 0.112894, 0.104456, 0.082291, 0.07883, 0.081224, 0.069844]"
CCC(C)N(C)C(=O)c1nc(C(C)C)ncc1N,"[-0.322124, -0.128211, 0.162181, -0.387155, -0.140097, -0.212589, 0.447211, -0.575034, 0.048388, -0.395561, 0.33509, 0.044201, -0.352726, -0.35144, -0.373056, 0.023168, 0.194171, -0.642844, 0.099461, 0.103651, 0.10246, 0.079915, 0.071191, 0.063996, 0.107311, 0.116889, 0.119594, 0.096989, 0.108984, 0.1099, 0.063739, 0.103945, 0.106192, 0.103555, 0.104585, 0.104181, 0.105318, 0.100085, 0.326917, 0.327573]"
CN1CC[C@]23c4c5cc6sc(N)nc6c4O[C@@H]2[C@@H](O)CC[C@@H]3[C@H]1C5,"[-0.229821, -0.216685, -0.023242, -0.183511, 0.049408, -0.13408, 0.092592, -0.225469, -0.01341, -0.075985, 0.40575, -0.645456, -0.507705, 0.084078, 0.144005, -0.285521, 0.093243, 0.211973, -0.607144, -0.197374, -0.140972, -0.05809, 0.11209, -0.219958, 0.101599, 0.095833, 0.081881, 0.082091, 0.044471, 0.085966, 0.085023, 0.128124, 0.367208, 0.360626, 0.069773, 0.047799, 0.398379, 0.095524, 0.075475, 0.077333, 0.08129, 0.069518, 0.030461, 0.09676, 0.096149]"
O=c1c(Br)cccc(Br)c1O,"[-0.481204, 0.302704, 0.021037, -0.098351, -0.069047, -0.069347, -0.079113, 0.018696, -0.086802, 0.201092, -0.430475, 0.126316, 0.116467, 0.122157, 0.40587]"
CN(C)C1CCC(NC(=O)Cc2csc(N3CCNC3=O)n2)C1,"[-0.225323, -0.179879, -0.227754, 0.124519, -0.174411, -0.188485, 0.210793, -0.478022, 0.578172, -0.533758, -0.312917, 0.252478, -0.300059, 0.034199, 0.282187, -0.220449, -0.015657, 0.021853, -0.448098, 0.631317, -0.583915, -0.476621, -0.251602, 0.096474, 0.095805, 0.075303, 0.096949, 0.069257, 0.095809, 0.04928, 0.079504, 0.075943, 0.087092, 0.070009, 0.044888, 0.300434, 0.125624, 0.12461, 0.1697, 0.088647, 0.08902, 0.074849, 0.075679, 0.328743, 0.087997, 0.079815]"
O=C1C=C(OC)C=C2[C@]1(O)C[C@@H]1C(C)(C)c3c(cccc3)[C@@H]1[C@H]2O,"[-0.494611, 0.413515, -0.431833, 0.344373, -0.178497, -0.130559, -0.26138, 0.026988, 0.2109, -0.553764, -0.242817, -0.042799, 0.172917, -0.38099, -0.380361, 0.007529, 0.033466, -0.144583, -0.107238, -0.113008, -0.137493, -0.113839, 0.201382, -0.546659, 0.14365, 0.114468, 0.105727, 0.107278, 0.134432, 0.385726, 0.097352, 0.096188, 0.065079, 0.110281, 0.109786, 0.108364, 0.109213, 0.116014, 0.109413, 0.10883, 0.099986, 0.101318, 0.105159, 0.078118, 0.07491, 0.36807]"
O=C1C2=C(OC(C)(C)CC2)C2(OC2)C2=C1CCCC2,"[-0.492992, 0.390562, -0.195877, 0.177537, -0.242893, 0.3871, -0.424508, -0.42583, -0.225471, -0.116675, 0.135317, -0.25828, -0.075806, 0.014893, -0.080589, -0.1422, -0.1223, -0.12021, -0.157376, 0.128471, 0.120545, 0.127631, 0.124123, 0.124115, 0.120585, 0.101461, 0.09414, 0.092076, 0.081041, 0.11307, 0.118613, 0.083356, 0.084835, 0.070277, 0.072117, 0.072113, 0.070561, 0.083246, 0.093225]"
O=C1NC2CCNCCN2c2cccc(Cl)c21,"[-0.606395, 0.563298, -0.481688, 0.259641, -0.217585, 0.031207, -0.469001, -0.009454, -0.044924, -0.229357, 0.1998, -0.220154, -0.031586, -0.211923, 0.168644, -0.123234, -0.214864, 0.330192, 0.027697, 0.109231, 0.116345, 0.048031, 0.060394, 0.252901, 0.063428, 0.08375, 0.090576, 0.073804, 0.123374, 0.123885, 0.133969]"
COc1cc2nc(CC3CC3)[nH]c(=O)c2c(OC)c1OC,"[-0.131723, -0.175619, 0.209859, -0.347281, 0.274461, -0.499293, 0.439367, -0.250579, 0.010258, -0.240894, -0.239004, -0.440171, 0.565293, -0.565415, -0.274131, 0.188852, -0.151011, -0.13593, -0.005973, -0.20366, -0.143837, 0.111715, 0.104121, 0.104694, 0.132222, 0.108093, 0.114428, 0.073825, 0.11381, 0.10918, 0.111043, 0.115332, 0.33244, 0.099053, 0.097225, 0.102997, 0.091412, 0.10572, 0.089123]"
CC(=O)N1CC(CCCc2cnccn2)(C(=O)O)C1,"[-0.481002, 0.585853, -0.567332, -0.210608, -0.07843, -0.034945, -0.171558, -0.116389, -0.19661, 0.225167, -0.001724, -0.286441, 0.029718, 0.050166, -0.338428, 0.63293, -0.514184, -0.545859, -0.063602, 0.152075, 0.15097, 0.148954, 0.088685, 0.095165, 0.100814, 0.087416, 0.076222, 0.083674, 0.097366, 0.098201, 0.107216, 0.100306, 0.097153, 0.419475, 0.088979, 0.090607]"
CC(C)NC(=O)CN1C(O)c2ccccc2S1(=O)=O,"[-0.38906, 0.266992, -0.392871, -0.437402, 0.527273, -0.5876, -0.127905, -0.370032, 0.307776, -0.562319, -0.001109, -0.105927, -0.063633, -0.085085, -0.063748, -0.135078, 1.132831, -0.568657, -0.553762, 0.112073, 0.112866, 0.114136, 0.056286, 0.114559, 0.112371, 0.109737, 0.284167, 0.120564, 0.12098, 0.070645, 0.391348, 0.129115, 0.116681, 0.118698, 0.125091]"
Cc1nn(C)c2nc(N3CCNC(=O)C3C(C)C)sc12,"[-0.367054, 0.219792, -0.42061, 0.143335, -0.229871, 0.214748, -0.486987, 0.276476, -0.133279, -0.034566, 0.000725, -0.408209, 0.527652, -0.580345, -0.037538, 0.090045, -0.367678, -0.366512, -0.014071, -0.233809, 0.121193, 0.128536, 0.121818, 0.13258, 0.113867, 0.112589, 0.090693, 0.083475, 0.064444, 0.105518, 0.323249, 0.097188, 0.050651, 0.115036, 0.11026, 0.112285, 0.115118, 0.10333, 0.105925]"
Nn1c(-c2ccccc2F)nc2ccc(F)c(F)c12,"[-0.532512, 0.115279, 0.268611, -0.112285, -0.095249, -0.12311, -0.052309, -0.235346, 0.277598, -0.155287, -0.504371, 0.148798, -0.144265, -0.21863, 0.166715, -0.140472, 0.101318, -0.123296, -0.044857, 0.304524, 0.308139, 0.118862, 0.118816, 0.119745, 0.151344, 0.134056, 0.148182]"
Clc1ccc(-c2nncnc2N2CCNCC2)cc1,"[-0.141051, 0.158116, -0.150285, -0.104931, 0.036663, 0.053524, -0.160115, -0.27931, 0.224764, -0.393274, 0.280538, -0.127109, -0.049146, -0.010639, -0.437276, -0.007909, -0.054046, -0.103662, -0.149439, 0.130646, 0.119756, 0.095746, 0.07388, 0.089009, 0.047257, 0.080816, 0.250973, 0.07988, 0.044192, 0.077282, 0.080606, 0.114693, 0.12985]"
CCC(CO)NC(=O)Cc1noc2c(C(C)C)cc(N)cc12,"[-0.32119, -0.135219, 0.128923, 0.048958, -0.531356, -0.446406, 0.587422, -0.597399, -0.298974, 0.183609, -0.257347, -0.086894, 0.099967, 0.027692, 0.099919, -0.358583, -0.356839, -0.248784, 0.301885, -0.666212, -0.265477, -0.066644, 0.101297, 0.101402, 0.107345, 0.069104, 0.080872, 0.060991, 0.072195, 0.042567, 0.342282, 0.300915, 0.146711, 0.135121, 0.060174, 0.107133, 0.104668, 0.108882, 0.10678, 0.102977, 0.107713, 0.122523, 0.322164, 0.326369, 0.128766]"
BrC1=CC(O)(CC(=O)N)C=C(Br)C1=O,"[-0.084037, -0.00406, -0.169563, 0.381266, -0.570389, -0.385163, 0.657595, -0.572154, -0.686504, -0.140907, -0.01021, -0.081577, 0.411679, -0.422769, 0.148501, 0.381232, 0.153038, 0.138865, 0.347956, 0.354293, 0.152908]"
Fc1c(/C=C2/C(=O)/C(=C/c3c(F)cccc3)CN(C=O)C2)cccc1,"[-0.151886, 0.249493, -0.023497, -0.090599, -0.056259, 0.407627, -0.468793, -0.052437, -0.089641, -0.016777, 0.256408, -0.153411, -0.225451, -0.065747, -0.120835, -0.115431, -0.045713, -0.149918, 0.368274, -0.49104, -0.061666, -0.113685, -0.117573, -0.065347, -0.229046, 0.124508, 0.122501, 0.140904, 0.110398, 0.108612, 0.114879, 0.094243, 0.0923, 0.054674, 0.094585, 0.084669, 0.115744, 0.111315, 0.109766, 0.143851]"
CCC(NC(=O)c1cn2nc(Cl)ccc2n1)c1cccs1,"[-0.320673, -0.128186, 0.147114, -0.429461, 0.512892, -0.558628, 0.054318, -0.130222, 0.180401, -0.28611, 0.266915, -0.089476, -0.17861, -0.094815, 0.248601, -0.448629, -0.017544, -0.170158, -0.11798, -0.199337, 0.047738, 0.098331, 0.10397, 0.105464, 0.076788, 0.083263, 0.082374, 0.293301, 0.162653, 0.149343, 0.15483, 0.127215, 0.123201, 0.151116]"
COc1ccc(C(Sc2ccccc2N)C(O)C(=O)O)cc1,"[-0.13412, -0.219524, 0.261685, -0.216519, -0.110617, 0.042556, -0.083244, -0.1616, -0.059912, -0.092859, -0.152613, -0.06732, -0.230707, 0.279264, -0.642722, 0.106383, -0.505566, 0.607914, -0.54959, -0.546884, -0.105716, -0.24064, 0.109192, 0.095331, 0.095551, 0.125954, 0.106247, 0.093193, 0.105598, 0.103574, 0.104361, 0.119483, 0.297631, 0.32595, 0.102021, 0.378274, 0.439827, 0.104049, 0.116114]"
O=C(CO)c1c(-c2ccccc2)[nH]c2ccccc12,"[-0.487326, 0.422142, 0.001641, -0.535923, -0.235617, 0.197876, 0.031812, -0.110227, -0.090835, -0.093493, -0.095109, -0.134428, -0.30882, 0.169864, -0.193138, -0.104747, -0.114697, -0.138875, -0.003533, 0.088108, 0.080232, 0.359035, 0.111318, 0.106263, 0.102682, 0.107657, 0.110795, 0.323504, 0.124763, 0.10591, 0.104883, 0.098284]"
CC(C)C[C@@H](N[C@@H](c1ccccc1)C(F)(F)F)C(=O)NCC#N,"[-0.364579, 0.129183, -0.361085, -0.207019, 0.042547, -0.429042, -0.069775, 0.056248, -0.132705, -0.08501, -0.09639, -0.090248, -0.125976, 0.731478, -0.25157, -0.233979, -0.245754, 0.518771, -0.562895, -0.397591, -0.002727, 0.300696, -0.452997, 0.109897, 0.104888, 0.100153, 0.032414, 0.103485, 0.106068, 0.094105, 0.09225, 0.086469, 0.067311, 0.255617, 0.087332, 0.109457, 0.105412, 0.105453, 0.105036, 0.1006, 0.303486, 0.134995, 0.125992]"
N[C@H]1[C@@H](SC2CCCCC2)O[C@H](CO)[C@@H](O)[C@@H]1O,"[-0.679297, 0.101324, 0.129993, -0.222453, 0.040141, -0.159247, -0.117678, -0.123094, -0.119068, -0.147465, -0.306403, 0.087182, 0.045025, -0.528937, 0.10535, -0.569901, 0.149195, -0.561571, 0.290212, 0.282036, 0.078072, 0.047048, 0.066437, 0.065542, 0.072144, 0.066466, 0.069178, 0.062931, 0.064643, 0.066897, 0.06525, 0.078099, 0.079352, 0.068881, 0.073136, 0.064036, 0.383058, 0.039997, 0.365691, 0.0509, 0.376898]"
O=C(O)c1nc(I)c(Cl)cc1F,"[-0.541311, 0.63478, -0.523854, -0.015888, -0.246724, 0.117787, -0.057133, 0.126716, -0.052279, -0.220355, 0.286407, -0.115838, 0.427541, 0.180152]"
O=C(N=C1N=c2ccccc2=N1)c1c(O)n2c3c(cccc3c1=O)CC2,"[-0.513066, 0.598205, -0.385805, 0.528319, -0.438736, 0.243591, -0.157625, -0.04306, -0.045759, -0.153682, 0.236062, -0.448031, -0.401404, 0.45611, -0.44513, -0.131044, 0.112203, 0.035736, -0.126729, -0.112506, -0.087286, -0.098965, 0.406492, -0.491427, -0.167308, -0.019919, 0.13143, 0.114372, 0.114857, 0.130504, 0.4175, 0.116265, 0.110958, 0.114168, 0.107522, 0.10796, 0.093014, 0.092216]"
Cc1cc(OCC#N)nc(N2CCc3ccccc3C2)n1,"[-0.405789, 0.397411, -0.426915, 0.468049, -0.238373, 0.03127, 0.305315, -0.430887, -0.551028, 0.495466, -0.164272, -0.023321, -0.191694, 0.060763, -0.155527, -0.104278, -0.108021, -0.148634, 0.030359, -0.062469, -0.519326, 0.129434, 0.134622, 0.134068, 0.158854, 0.12081, 0.119947, 0.081162, 0.079315, 0.098902, 0.090646, 0.108646, 0.100715, 0.103766, 0.110834, 0.089995, 0.080186]"
C#CCN1C(=O)C(C(C)C)Oc2c(OCC)cc(CO)cc21,"[-0.362683, 0.007917, 0.016399, -0.165946, 0.45985, -0.501503, 0.052689, 0.085663, -0.371086, -0.359947, -0.214267, 0.041152, 0.183936, -0.217727, 0.115806, -0.365165, -0.307326, 0.07851, 0.089448, -0.537816, -0.268915, 0.097107, 0.250468, 0.105911, 0.124878, 0.073971, 0.059824, 0.108027, 0.102331, 0.107091, 0.10643, 0.106242, 0.105474, 0.062287, 0.061262, 0.116608, 0.116177, 0.113022, 0.112684, 0.053393, 0.074936, 0.367526, 0.115361]"
COCC(OC(=O)c1ccn2cncc2c1)C(C)C,"[-0.134648, -0.254855, 0.00681, 0.142434, -0.302632, 0.571425, -0.541941, -0.063741, -0.167335, -0.013302, 0.044714, 0.060922, -0.373611, -0.085024, 0.097375, -0.123743, 0.05658, -0.354544, -0.360409, 0.101969, 0.079788, 0.079254, 0.067534, 0.054275, 0.064669, 0.131033, 0.124202, 0.121346, 0.129342, 0.142065, 0.061543, 0.101066, 0.108306, 0.110252, 0.110798, 0.102818, 0.105265]"
Cc1noc(CNC2CC3CCC2(C)C3(C)C)n1,"[-0.418469, 0.419349, -0.350352, -0.074957, 0.409232, -0.089559, -0.40266, 0.11274, -0.215613, -0.030045, -0.160598, -0.180606, 0.088102, -0.373654, 0.151824, -0.377699, -0.380733, -0.544482, 0.150072, 0.154555, 0.155138, 0.115751, 0.113715, 0.25445, 0.030516, 0.080523, 0.086197, 0.059772, 0.06667, 0.069151, 0.060068, 0.071876, 0.102565, 0.103285, 0.107842, 0.106425, 0.105088, 0.106487, 0.10636, 0.104461, 0.107213]"
COC(=O)C(OC(=O)c1ccnc(C)n1)C(C)C,"[-0.127417, -0.239825, 0.548107, -0.5029, 0.038131, -0.290604, 0.564141, -0.485639, 0.170868, -0.215996, 0.161935, -0.418058, 0.481414, -0.442932, -0.422788, 0.085161, -0.366514, -0.367906, 0.104546, 0.108958, 0.114438, 0.093046, 0.14766, 0.096494, 0.142451, 0.148234, 0.141786, 0.072264, 0.104797, 0.110939, 0.107644, 0.117539, 0.112511, 0.107515]"
CC1(C)OC(=O)N2CCn3c(cc4ccccc34)C12C,"[-0.408709, 0.331818, -0.437733, -0.340807, 0.673106, -0.574141, -0.29562, -0.025896, -0.034844, -0.075271, 0.105334, -0.308291, 0.024908, -0.139261, -0.13812, -0.106171, -0.196137, 0.108367, 0.142197, -0.401927, 0.134153, 0.129179, 0.129583, 0.127701, 0.129579, 0.13619, 0.099458, 0.075119, 0.083397, 0.109109, 0.138903, 0.10962, 0.101785, 0.101749, 0.113192, 0.124431, 0.128537, 0.125513]"
Cc1cccc(-c2ncc(C(=O)N3CCCC3)c(N(C)C)n2)c1,"[-0.372368, 0.158024, -0.154846, -0.097816, -0.127412, 0.006461, 0.375511, -0.440758, 0.126771, -0.235603, 0.481235, -0.579708, -0.175844, -0.005438, -0.135688, -0.137666, -0.023356, 0.319652, -0.007334, -0.229353, -0.22307, -0.466733, -0.176165, 0.116806, 0.119687, 0.116038, 0.107858, 0.10403, 0.104983, 0.096896, 0.070945, 0.071784, 0.082474, 0.076106, 0.076103, 0.084725, 0.064691, 0.073045, 0.099796, 0.115068, 0.118306, 0.099716, 0.113933, 0.106628, 0.101886]"
Cc1nonc1C1COc2oc(Br)cc21,"[-0.37531, 0.195589, -0.250729, 0.064698, -0.234809, 0.096922, -0.019376, 0.054912, -0.252884, 0.361535, -0.186194, 0.158478, -0.070165, -0.250023, -0.171754, 0.14559, 0.139822, 0.14796, 0.09606, 0.095551, 0.092121, 0.162007]"
S(=O)(=O)(N1CCN(C=S)CC1)c1ccc(C)cc1,"[1.110869, -0.564659, -0.565777, -0.323754, -0.034103, -0.049967, -0.011761, 0.106624, -0.495203, -0.062551, -0.036348, -0.122038, -0.077766, -0.153405, 0.18234, -0.383364, -0.153017, -0.075764, 0.077755, 0.102535, 0.091849, 0.097466, 0.105898, 0.105906, 0.089334, 0.075506, 0.10362, 0.120583, 0.123041, 0.122425, 0.127685, 0.125961, 0.118344, 0.12174]"
Cn1cc(S(=O)(=O)N2CCC(C)(C)C2)c(=O)n(C)c1=O,"[-0.220592, -0.077149, 0.100818, -0.342265, 1.139586, -0.56047, -0.559563, -0.311376, -0.016229, -0.207289, 0.222876, -0.392596, -0.3872, -0.073354, 0.517341, -0.500478, -0.177171, -0.20317, 0.572333, -0.554353, 0.120391, 0.123145, 0.137073, 0.125589, 0.066915, 0.092158, 0.087918, 0.09193, 0.104436, 0.111537, 0.107433, 0.108369, 0.10982, 0.106771, 0.094485, 0.070486, 0.121196, 0.129295, 0.121355]"
O=c1nc(N)ccn1[C@@H]1O[C@](N=[N+]=[N-])(COCC(C)C)[C@@H](O)[C@H]1C,"[-0.577389, 0.632302, -0.618751, 0.528917, -0.651895, -0.380755, 0.110132, -0.203052, 0.280827, -0.36512, 0.30457, -0.346302, 0.418392, -0.247345, -0.044167, -0.275493, 0.03354, 0.097245, -0.368131, -0.365508, 0.129237, -0.521893, -0.068317, -0.361784, 0.353799, 0.346923, 0.14961, 0.116315, 0.058246, 0.079869, 0.084299, 0.04758, 0.052877, 0.0547, 0.104094, 0.099553, 0.103796, 0.104869, 0.10497, 0.103737, 0.071408, 0.367693, 0.097787, 0.103687, 0.117664, 0.137266]"
CC(c1ccccc1)n1nnnc1N1Cc2cnn(CCO)c2C1,"[-0.381066, 0.124974, 0.033337, -0.14502, -0.089773, -0.102812, -0.085877, -0.127251, 0.010588, -0.152742, -0.090037, -0.360527, 0.316446, -0.211104, -0.023449, -0.085911, -0.056012, -0.351954, 0.138236, -0.084897, 0.098621, -0.545143, 0.046531, -0.056827, 0.126846, 0.122133, 0.133758, 0.074858, 0.106573, 0.105775, 0.10565, 0.109017, 0.105049, 0.077711, 0.090282, 0.128478, 0.103935, 0.098882, 0.066947, 0.048511, 0.379469, 0.104166, 0.093626]"
S1C(NC)=NC(=O)[C@@H]1[C@@H](c1c2c([nH]c1)cccc2)C,"[-0.118799, 0.379345, -0.288549, -0.170535, -0.58893, 0.572909, -0.514683, -0.138642, 0.060038, -0.079617, -0.040904, 0.167919, -0.295283, -0.04649, -0.201208, -0.108559, -0.132995, -0.131735, -0.363194, 0.32626, 0.123554, 0.104467, 0.102412, 0.115471, 0.078578, 0.313022, 0.113708, 0.120174, 0.100738, 0.101346, 0.105034, 0.100879, 0.116693, 0.117578]"
CCc1c[nH]nc1C1CCCN(C(=O)c2nnc3nc(C)ccn23)C1,"[-0.327163, -0.088902, -0.056905, -0.097269, -0.098145, -0.349943, 0.101028, -0.023026, -0.152916, -0.142588, -0.02082, -0.118856, 0.413843, -0.561843, 0.093566, -0.202717, -0.337671, 0.395988, -0.429922, 0.376218, -0.412603, -0.258064, 0.087732, -0.038783, -0.05534, 0.102993, 0.101331, 0.099403, 0.073489, 0.078418, 0.126844, 0.30538, 0.080336, 0.081056, 0.073578, 0.076979, 0.091646, 0.07514, 0.068392, 0.13971, 0.139463, 0.1396, 0.149729, 0.133684, 0.098404, 0.069527]"
O=S1(=O)N=C(CSc2ccccc2F)Nc2ccccc21,"[-0.5819, 1.184478, -0.578997, -0.561667, 0.480624, -0.258943, -0.054408, -0.072118, -0.103601, -0.11463, -0.056623, -0.224496, 0.265022, -0.146251, -0.388888, 0.250996, -0.190427, -0.047828, -0.112299, -0.059521, -0.205072, 0.141317, 0.140946, 0.115939, 0.1135, 0.113282, 0.145591, 0.318455, 0.129573, 0.111461, 0.118753, 0.127732]"
Nc1ccccc1NC(=O)CCCn1ccsc1=O,"[-0.662606, 0.233094, -0.230115, -0.074037, -0.149154, -0.159741, 0.086986, -0.447282, 0.587398, -0.577197, -0.262568, -0.132049, -0.020797, -0.089227, -0.037368, -0.247784, -0.023022, 0.423462, -0.51147, 0.322106, 0.330454, 0.120111, 0.102357, 0.104306, 0.121549, 0.306697, 0.114233, 0.112958, 0.081733, 0.092901, 0.096002, 0.084268, 0.137244, 0.166559]"
BrCC(=O)OC1(c2ccccc2)C(=O)NCCC1,"[-0.116953, -0.237699, 0.634334, -0.502903, -0.3224, 0.175576, 0.013939, -0.12243, -0.100237, -0.098046, -0.096057, -0.118438, 0.493852, -0.553569, -0.391195, 0.030738, -0.149084, -0.217727, 0.158303, 0.15854, 0.104332, 0.105704, 0.103123, 0.106217, 0.11573, 0.305678, 0.073658, 0.059494, 0.081538, 0.097654, 0.10567, 0.102658]"
CCCn1cc(S(=O)(=O)N(C)C(C)(C)CN)nc1C,"[-0.331099, -0.100758, -0.028205, -0.023004, -0.098016, -0.058369, 1.115156, -0.565459, -0.58893, -0.317521, -0.207929, 0.311947, -0.401053, -0.422696, -0.020881, -0.668805, -0.449961, 0.348145, -0.423571, 0.101611, 0.109459, 0.105881, 0.08072, 0.078979, 0.089717, 0.085472, 0.14784, 0.121402, 0.107401, 0.092425, 0.120216, 0.114042, 0.119628, 0.117653, 0.12588, 0.118726, 0.063844, 0.048387, 0.279839, 0.273474, 0.139043, 0.156655, 0.132718]"
S(=O)(=O)(N1CCOCC1)[C@H]1O[C@@]1(c1ccccc1)C,"[1.114268, -0.565611, -0.554436, -0.312065, -0.059563, 0.039474, -0.294194, 0.044311, -0.06242, -0.13421, -0.26644, 0.289975, 0.014759, -0.131612, -0.093079, -0.102766, -0.093803, -0.129605, -0.424187, 0.100123, 0.075015, 0.083959, 0.055731, 0.083596, 0.055178, 0.092303, 0.076417, 0.135531, 0.112574, 0.107385, 0.105763, 0.108429, 0.11401, 0.138766, 0.144293, 0.132133]"
CC(=O)OC1CC2(C(C)C)OC1(C)C1CCC(C)C1(C)C2O,"[-0.498433, 0.687034, -0.549415, -0.310802, 0.132482, -0.277244, 0.19485, 0.059828, -0.356974, -0.358306, -0.332293, 0.262872, -0.414917, -0.11304, -0.141343, -0.159724, 0.036918, -0.354652, 0.073867, -0.383348, 0.115893, -0.531898, 0.157735, 0.161143, 0.150629, 0.066405, 0.105376, 0.100718, 0.050113, 0.100337, 0.104311, 0.106713, 0.101215, 0.103158, 0.10453, 0.120765, 0.124542, 0.127866, 0.061669, 0.069322, 0.070858, 0.071904, 0.069647, 0.043866, 0.100296, 0.100056, 0.099959, 0.116617, 0.101894, 0.113482, 0.053949, 0.35957]"
COC(=O)c1ccc(OCCN2CCN=C2C)cc1,"[-0.122535, -0.254435, 0.566402, -0.548986, -0.114084, -0.050644, -0.24171, 0.285975, -0.23912, 0.042202, -0.0554, -0.218877, -0.050143, 0.008176, -0.50995, 0.403105, -0.424332, -0.216368, -0.07058, 0.102603, 0.102092, 0.107565, 0.117427, 0.125865, 0.06838, 0.072266, 0.08748, 0.069027, 0.072007, 0.067922, 0.07292, 0.073208, 0.139602, 0.137248, 0.146414, 0.134789, 0.11449]"
CCOC(=O)c1nsc(=NCCCC#N)n1C,"[-0.375412, 0.125983, -0.268768, 0.553996, -0.483354, 0.193958, -0.397478, 0.090271, 0.230818, -0.42497, 0.035444, -0.136641, -0.164186, 0.334597, -0.492843, -0.046648, -0.216135, 0.119322, 0.122213, 0.126747, 0.075293, 0.071012, 0.062571, 0.060379, 0.089542, 0.090499, 0.128844, 0.127122, 0.127799, 0.122055, 0.117973]"
O=C(Nc1nc2ccccc2[nH]1)C1C(=O)N2CCc3cccc(c32)C1O,"[-0.519884, 0.583517, -0.453685, 0.508595, -0.554321, 0.153826, -0.165409, -0.121341, -0.11472, -0.193804, 0.145093, -0.382397, -0.308996, 0.517697, -0.549762, -0.161562, 0.004843, -0.176486, 0.039854, -0.142086, -0.119445, -0.125113, -0.078431, 0.093428, 0.242835, -0.551821, 0.350301, 0.120181, 0.103138, 0.103088, 0.1251, 0.341547, 0.133489, 0.085163, 0.085128, 0.101042, 0.102945, 0.114038, 0.104534, 0.113108, 0.071042, 0.375734]"
COc1ccc(OC)c(CCNC(C#N)C(C)C)c1,"[-0.127932, -0.226631, 0.239551, -0.208332, -0.212605, 0.173264, -0.208872, -0.134788, 0.032027, -0.182371, 0.014834, -0.422821, 0.078177, 0.266799, -0.463779, 0.08674, -0.371884, -0.360078, -0.284802, 0.092771, 0.106753, 0.093873, 0.130554, 0.115389, 0.093868, 0.106492, 0.0945, 0.090406, 0.084385, 0.042727, 0.079601, 0.260686, 0.092696, 0.061055, 0.110255, 0.114745, 0.107646, 0.108148, 0.110808, 0.098402, 0.117743]"
Nc1oc(C(F)(F)F)cc1C(=O)c1cscn1,"[-0.619713, 0.499043, -0.192987, -0.054316, 0.741311, -0.236534, -0.244903, -0.25578, -0.15807, -0.264558, 0.407719, -0.49401, 0.107773, -0.234413, 0.101284, 0.017479, -0.319112, 0.368439, 0.357206, 0.156259, 0.172297, 0.145587]"
Cc1nc(C#N)c(=N)n(CCCO)c1-c1ccccc1,"[-0.385083, 0.16141, -0.299482, 0.070676, 0.260793, -0.420759, 0.330541, -0.727655, -0.021849, -0.02774, -0.205268, 0.136403, -0.557496, 0.08702, 0.03519, -0.123864, -0.088806, -0.087424, -0.08148, -0.117282, 0.127351, 0.11687, 0.130039, 0.312917, 0.077037, 0.097482, 0.089911, 0.078267, 0.062121, 0.04354, 0.370901, 0.115515, 0.110974, 0.106498, 0.108695, 0.114038]"
CC(C(=O)O)C1=NC2CCCN=C2N1C(C)(C)C,"[-0.339324, -0.145773, 0.680839, -0.542879, -0.559753, 0.348575, -0.498513, 0.084879, -0.144766, -0.145817, 0.01715, -0.42624, 0.304375, -0.242492, 0.376267, -0.415781, -0.416108, -0.417206, 0.123689, 0.123865, 0.112246, 0.112883, 0.423482, 0.084479, 0.083634, 0.079038, 0.073543, 0.07389, 0.064373, 0.056783, 0.117779, 0.117585, 0.109291, 0.124493, 0.117213, 0.129648, 0.112892, 0.125189, 0.116572]"
CNC(C)c1nnn(-c2ccc(Cl)c(F)c2)c1C,"[-0.176737, -0.43075, 0.170691, -0.380487, 0.010492, -0.254734, -0.186704, 0.060623, 0.177821, -0.168126, -0.104529, 0.023772, -0.096576, 0.260134, -0.139972, -0.276032, 0.121668, -0.381039, 0.057557, 0.095727, 0.094078, 0.247022, 0.049936, 0.117155, 0.12194, 0.116162, 0.142742, 0.143085, 0.165851, 0.137405, 0.142519, 0.139306]"
O=C(OC1CCCCC1=O)c1cccnc1Cl,"[-0.510607, 0.600154, -0.303518, 0.091198, -0.175744, -0.133388, -0.113241, -0.256631, 0.456982, -0.456338, -0.151123, -0.021161, -0.15045, 0.1245, -0.363922, 0.28293, -0.101116, 0.088821, 0.09426, 0.096798, 0.076958, 0.082365, 0.078768, 0.081288, 0.118729, 0.109392, 0.128397, 0.129871, 0.095826]"
COC(=O)c1oc2c(c1C(=O)OC)c1ccccc1n2C(C)=O,"[-0.124076, -0.236422, 0.53386, -0.512742, 0.036392, -0.143735, 0.299616, -0.134943, -0.120018, 0.605813, -0.514176, -0.240022, -0.128327, 0.014927, -0.118355, -0.109525, -0.094393, -0.182295, 0.129823, -0.194566, 0.624888, -0.484264, -0.502276, 0.106886, 0.113353, 0.105869, 0.112255, 0.1117, 0.105907, 0.113298, 0.108697, 0.109408, 0.116867, 0.164379, 0.163734, 0.162463]"
O=C1N([C@@H]2c3c(ccc(C#N)c3)OC(C)(C)[C@H]2O)OCC1,"[-0.510986, 0.517459, -0.094123, 0.02897, -0.0732, 0.249391, -0.19959, -0.087769, 0.015742, 0.278268, -0.467046, -0.114571, -0.271422, 0.320793, -0.427179, -0.427905, 0.105083, -0.523533, -0.222374, 0.068148, -0.302359, 0.101149, 0.138977, 0.125541, 0.124819, 0.13175, 0.133798, 0.126362, 0.126247, 0.12662, 0.137614, 0.053565, 0.381458, 0.082533, 0.06625, 0.142814, 0.138704]"
CNc1c(C(=O)O)c(-c2ccccc2)nc2ccc(N(C)C)cc12,"[-0.175966, -0.296559, 0.225258, -0.287005, 0.679538, -0.562577, -0.563251, 0.228153, 0.031137, -0.126359, -0.094229, -0.104553, -0.097786, -0.119701, -0.444445, 0.204829, -0.140925, -0.167537, 0.18052, -0.124706, -0.225264, -0.22257, -0.240314, -0.057683, 0.105915, 0.114135, 0.102148, 0.287488, 0.428273, 0.110087, 0.104977, 0.102104, 0.104698, 0.108967, 0.119597, 0.123141, 0.103405, 0.107343, 0.086432, 0.083801, 0.105771, 0.105437, 0.098274]"
ClCCNS(=O)(=O)c1ccc(OCC)cc1,"[-0.199854, -0.057457, 0.033233, -0.551284, 1.167699, -0.579771, -0.58621, -0.155378, -0.046293, -0.238098, 0.284257, -0.239933, 0.113597, -0.364176, -0.206848, -0.053579, 0.112684, 0.112378, 0.071191, 0.09468, 0.300567, 0.123154, 0.127117, 0.063473, 0.060741, 0.116925, 0.117496, 0.117242, 0.138803, 0.123642]"
Cc1cc(Br)c(C)c2c1NC(=O)C2=O,"[-0.363934, 0.073412, -0.146858, 0.017146, -0.123276, 0.164458, -0.381075, -0.197635, 0.167445, -0.428143, 0.468328, -0.461632, 0.346572, -0.381741, 0.123742, 0.131409, 0.123732, 0.127507, 0.131086, 0.131521, 0.134262, 0.343673]"
Cc1cccnc1NC(=O)C(C)(C(F)(F)F)C(F)(F)F,"[-0.364918, 0.057116, -0.09439, -0.157552, 0.099114, -0.406396, 0.318508, -0.437404, 0.541299, -0.482606, -0.298763, -0.352082, 0.757101, -0.231949, -0.234911, -0.231532, 0.765643, -0.237549, -0.226382, -0.241147, 0.137273, 0.120344, 0.119848, 0.121736, 0.122215, 0.088052, 0.310732, 0.151381, 0.144748, 0.142473]"
O=C(OC)C1=CN(C(C)C)C=C(C(=O)OC)C1c1cc(OC)ccc1,"[-0.531342, 0.566644, -0.2685, -0.122968, -0.177309, 0.013152, -0.050823, 0.206678, -0.395717, -0.392033, 7e-05, -0.180555, 0.565854, -0.532462, -0.271877, -0.119315, -0.008574, 0.097877, -0.254528, 0.269564, -0.216189, -0.132378, -0.256511, -0.062279, -0.184553, 0.102182, 0.105901, 0.098613, 0.105448, 0.06326, 0.119043, 0.123403, 0.120265, 0.120465, 0.117872, 0.124057, 0.111017, 0.101156, 0.09777, 0.104517, 0.080414, 0.132685, 0.094187, 0.108443, 0.094382, 0.115268, 0.10078, 0.096944]"
O=C(O)c1ccc(N2CCCC2)c(I)c1,"[-0.558379, 0.641086, -0.557081, -0.07433, -0.073048, -0.17086, 0.1724, -0.203961, -0.030647, -0.142963, -0.138617, -0.024003, -0.021569, -0.091584, -0.103352, 0.429143, 0.120378, 0.122488, 0.078553, 0.068141, 0.077009, 0.069103, 0.073253, 0.079658, 0.057832, 0.077332, 0.124019]"
Cc1cc(O)c(-c2c(-c3csc(C)n3)cnn2C)c(O)c1,"[-0.373178, 0.229399, -0.36647, 0.320352, -0.47894, -0.213205, 0.091617, -0.121427, 0.21412, -0.277274, 0.004056, 0.266643, -0.394922, -0.402979, -0.043217, -0.348903, 0.180207, -0.246932, 0.326245, -0.478329, -0.368672, 0.121686, 0.120063, 0.120587, 0.129335, 0.401447, 0.146219, 0.138441, 0.138738, 0.144974, 0.121553, 0.114635, 0.117135, 0.136249, 0.401028, 0.12972]"
CC1=NS(=O)(=O)c2cc(C(=O)O)ccc2N1CC(C)C,"[-0.438162, 0.474536, -0.581652, 1.181838, -0.551036, -0.564179, -0.194594, -0.05939, -0.094036, 0.646708, -0.515783, -0.549553, -0.077436, -0.166859, 0.201626, -0.167691, -0.070027, 0.102863, -0.366779, -0.361712, 0.152655, 0.160784, 0.153512, 0.138318, 0.416598, 0.123306, 0.132465, 0.09232, 0.07695, 0.049625, 0.114204, 0.109719, 0.104847, 0.114658, 0.105589, 0.105768]"
COC(=O)C1c2c(oc3cc(CO)cc(O)c3c2=O)C=CC1O,"[-0.126723, -0.254647, 0.591222, -0.531318, -0.172542, -0.174823, 0.259277, -0.186529, 0.276655, -0.319228, 0.144581, 0.078434, -0.537928, -0.327668, 0.358146, -0.456702, -0.253902, 0.410755, -0.486912, -0.173067, -0.128234, 0.257858, -0.550652, 0.112204, 0.108927, 0.101076, 0.127648, 0.140423, 0.066414, 0.06084, 0.383017, 0.133094, 0.400037, 0.139179, 0.116832, 0.038348, 0.375908]"
S(=O)(=O)(c1ccccc1)C[C@]1(C)OO[C@H]2[C@]3(C)O[C@@H]3C[C@@H]1C2,"[1.094596, -0.59392, -0.567687, -0.107172, -0.087335, -0.085738, -0.068559, -0.089146, -0.080191, -0.39075, 0.317732, -0.448102, -0.187525, -0.162305, 0.110691, 0.213359, -0.416412, -0.338073, 0.07343, -0.189384, -0.049487, -0.217778, 0.117891, 0.111962, 0.108831, 0.115665, 0.123337, 0.146684, 0.166456, 0.137529, 0.122607, 0.124808, 0.062036, 0.12851, 0.130386, 0.125774, 0.078638, 0.092221, 0.098379, 0.07302, 0.108223, 0.096798]"
[N-]=[N+]=Nc1ccc([N+](=O)[O-])cc1[C@@H](O)P(=O)(O)O,"[-0.194915, 0.413533, -0.263876, 0.186799, -0.164551, -0.084987, 0.036847, 0.596773, -0.420741, -0.417567, -0.12387, 0.004855, -0.043014, -0.49829, 1.295707, -0.812682, -0.67052, -0.690133, 0.142169, 0.141254, 0.133567, 0.101399, 0.403418, 0.46101, 0.467816]"
COC(=O)C1C(c2ccc(C)cc2)CC2CCC1N2C/C=C/CF,"[-0.126455, -0.240036, 0.594612, -0.5481, -0.199563, -0.012509, 0.064521, -0.145175, -0.165373, 0.152586, -0.375937, -0.162903, -0.137326, -0.208763, 0.118481, -0.184318, -0.18904, 0.113039, -0.266643, -0.024378, -0.114378, -0.17826, 0.131634, -0.21359, 0.108944, 0.104095, 0.104777, 0.092412, 0.062372, 0.104979, 0.104748, 0.116325, 0.11563, 0.116182, 0.107002, 0.103421, 0.077719, 0.085684, 0.053275, 0.076708, 0.084653, 0.080838, 0.079724, 0.06199, 0.077797, 0.060781, 0.104184, 0.116481, 0.058442, 0.058714]"
Nc1nc2ncc3c(c2c(=O)[nH]1)CC(c1cccs1)CC3=O,"[-0.663686, 0.628013, -0.587083, 0.413971, -0.406677, 0.150255, -0.184392, 0.187495, -0.260025, 0.569772, -0.537449, -0.471824, -0.225727, 0.033105, 0.004507, -0.184815, -0.117248, -0.19691, 0.044258, -0.290858, 0.472321, -0.498633, 0.36086, 0.366814, 0.099257, 0.349986, 0.111348, 0.114932, 0.080724, 0.126702, 0.122089, 0.150382, 0.121315, 0.117222]"
CN1CCN(c2ncnc3c2c(C(=O)N(C)C)c2ccccn32)CC1,"[-0.232492, -0.185886, -0.050874, -0.045631, -0.160844, 0.337854, -0.468571, 0.255045, -0.461093, 0.26438, -0.164532, -0.209782, 0.48971, -0.566418, -0.096609, -0.219458, -0.221523, 0.140997, -0.16012, -0.07082, -0.174847, 0.020819, -0.006699, -0.040819, -0.045126, 0.101625, 0.076572, 0.097649, 0.057485, 0.089639, 0.080663, 0.064153, 0.075444, 0.105716, 0.118322, 0.099137, 0.09354, 0.108421, 0.110988, 0.132835, 0.11668, 0.129058, 0.117316, 0.065424, 0.094489, 0.062618, 0.075566]"
Cn1c(C=Cc2cccc(Cl)c2)nnc1N1CCNCC1,"[-0.20908, -0.051346, 0.231926, -0.182556, -0.091979, 0.118927, -0.153575, -0.069489, -0.170103, 0.163681, -0.142236, -0.210479, -0.297897, -0.334405, 0.306615, -0.243322, -0.033508, 0.008385, -0.450644, -0.015243, -0.045242, 0.119599, 0.117388, 0.120955, 0.120025, 0.115774, 0.117274, 0.114122, 0.127351, 0.126291, 0.076494, 0.067328, 0.050246, 0.062078, 0.250199, 0.059557, 0.079982, 0.061241, 0.085666]"
O=C1CCC2C3Cc4ccc(O)c5c4C2(CCN3)C1O5,"[-0.471992, 0.458126, -0.246019, -0.132534, -0.079558, 0.150512, -0.209851, 0.067, -0.166625, -0.214559, 0.208892, -0.480407, 0.07193, -0.102435, 0.065037, -0.179354, 0.025574, -0.47076, 0.048433, -0.255905, 0.117051, 0.111173, 0.079468, 0.083725, 0.072472, 0.046234, 0.084192, 0.087748, 0.107611, 0.127545, 0.396085, 0.08498, 0.089101, 0.062204, 0.031019, 0.251216, 0.082673]"
S=c1sc(C(=O)OCC)c(NC(=O)c2ccccc2)n1C,"[-0.444046, 0.149557, 0.110763, -0.313264, 0.594385, -0.544302, -0.273846, 0.12423, -0.364738, 0.333676, -0.443537, 0.540746, -0.503282, -0.056207, -0.090657, -0.09238, -0.078555, -0.089091, -0.111316, 0.015204, -0.21159, 0.069764, 0.06759, 0.117326, 0.117718, 0.118062, 0.312532, 0.11529, 0.113116, 0.109422, 0.111316, 0.11445, 0.11764, 0.129142, 0.134883]"
CC(OCCNC(=O)c1ccccc1)(C(=O)O)c1ccccc1,"[-0.424366, 0.179228, -0.319746, 0.039309, 0.0018, -0.40516, 0.532224, -0.598523, -0.051108, -0.115415, -0.09598, -0.101136, -0.095207, -0.122142, 0.620426, -0.55406, -0.537783, 0.006217, -0.129495, -0.096337, -0.104288, -0.0998, -0.127506, 0.142806, 0.131934, 0.136983, 0.065841, 0.054652, 0.093344, 0.084456, 0.307006, 0.116389, 0.114705, 0.114454, 0.114735, 0.115571, 0.438019, 0.115155, 0.112688, 0.112069, 0.112504, 0.115537]"
Cc1c(CCO)c(=O)n(C)n1C(=O)c1ccc(F)cc1,"[-0.387293, 0.207785, -0.167319, -0.169877, 0.123634, -0.56204, 0.436182, -0.529258, -0.078564, -0.234153, -0.134535, 0.486064, -0.478535, -0.069068, -0.072636, -0.219134, 0.315297, -0.160858, -0.221276, -0.064938, 0.137635, 0.143323, 0.136695, 0.095838, 0.089256, 0.049494, 0.063415, 0.373625, 0.131385, 0.117696, 0.106592, 0.116603, 0.145572, 0.148323, 0.125072]"
COC1OC(COC(=O)c2ccccc2)CC1F,"[-0.122225, -0.303345, 0.27234, -0.350197, 0.203988, 0.00295, -0.280076, 0.572503, -0.531833, -0.069693, -0.091705, -0.099214, -0.075493, -0.091386, -0.088602, -0.280766, 0.180843, -0.21548, 0.082949, 0.101368, 0.086258, 0.043013, 0.04379, 0.084182, 0.084512, 0.109043, 0.110061, 0.108075, 0.107342, 0.113844, 0.122024, 0.110919, 0.060008]"
O=c1oc(-c2cccs2)nc2c1cnn2-c1ccccc1,"[-0.501677, 0.605736, -0.280861, 0.454083, -0.126886, -0.098411, -0.114541, -0.158233, 0.131828, -0.46079, 0.29806, -0.282366, 0.04155, -0.272263, 0.078575, 0.160809, -0.17156, -0.076926, -0.107268, -0.077651, -0.171899, 0.141559, 0.135981, 0.158645, 0.13785, 0.11969, 0.111979, 0.10471, 0.108425, 0.111853]"
ClC1=NC(CCCC)=CC1C1=NOC(CO)C1,"[-0.073873, 0.285311, -0.411099, 0.230709, -0.179926, -0.118514, -0.073921, -0.329321, -0.252623, -0.093086, 0.196463, -0.22153, -0.173698, 0.141374, 0.049027, -0.551059, -0.268209, 0.097371, 0.097558, 0.072538, 0.067198, 0.063021, 0.060524, 0.099823, 0.098397, 0.097513, 0.135754, 0.136189, 0.068132, 0.081727, 0.059672, 0.381231, 0.121801, 0.105527]"
n1n2c(nc1-c1ccccc1)nc(C)c1c2N(C(C)(C)C)CC1,"[-0.332703, 0.01616, 0.436442, -0.541417, 0.298873, 0.01856, -0.117376, -0.100277, -0.095301, -0.100563, -0.104571, -0.514189, 0.308592, -0.388844, -0.189223, 0.26729, -0.16585, 0.365413, -0.411217, -0.416106, -0.420272, -0.005279, -0.144248, 0.109619, 0.105925, 0.104232, 0.108862, 0.111605, 0.134266, 0.124121, 0.127873, 0.12929, 0.115495, 0.115566, 0.120578, 0.11484, 0.113933, 0.116452, 0.120706, 0.114577, 0.080092, 0.07907, 0.094787, 0.094214]"
NCCC(O)(c1nc2ccccc2s1)C(F)(F)F,"[-0.683771, 0.087291, -0.212369, 0.133544, -0.509812, 0.116011, -0.343561, 0.174599, -0.147414, -0.094038, -0.09083, -0.128624, -0.003139, -0.003046, 0.677432, -0.226038, -0.247726, -0.228953, 0.278399, 0.280655, 0.034649, 0.06607, 0.108602, 0.103202, 0.385279, 0.127926, 0.108798, 0.112748, 0.124117]"
CN1C(=N)SC(=C2C(=O)Nc3ccccc32)C1=O,"[-0.198989, -0.123347, 0.353311, -0.659834, -0.036635, -0.05697, -0.068089, 0.534182, -0.506828, -0.420148, 0.198694, -0.211121, -0.058598, -0.140117, -0.096977, -0.028247, 0.47637, -0.465491, 0.117508, 0.119653, 0.123779, 0.346196, 0.342494, 0.129228, 0.10382, 0.107874, 0.118283]"
CCC1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1,"[-0.322254, -0.144557, 0.181952, 0.309717, -0.476797, 0.127196, -0.122227, 0.604558, -0.675519, -0.613194, -0.108974, -0.106485, -0.175191, 0.138171, -0.342859, -0.186524, -0.13952, 0.02011, -0.469247, 0.11325, 0.102978, 0.099292, 0.090826, 0.084363, 0.343962, 0.310732, 0.114078, 0.106139, 0.126083, 0.326054, 0.089707, 0.084349, 0.0768, 0.071723, 0.0698, 0.043901, 0.247606]"
Cn1nnc(S(=O)(=O)c2ccc(Cl)cc2)c1N,"[-0.233083, 0.074164, -0.153911, -0.18918, -0.239056, 1.068677, -0.595452, -0.560928, -0.109239, -0.048915, -0.152105, 0.175149, -0.125714, -0.150602, -0.056769, 0.325563, -0.63608, 0.122248, 0.143541, 0.125711, 0.121614, 0.141961, 0.1348, 0.125051, 0.342933, 0.349622]"
CC(C)COc1ccc(C(C)(C)CN=C(N)N)cc1,"[-0.36479, 0.096274, -0.36115, 0.02697, -0.233246, 0.252986, -0.217935, -0.123241, 0.015141, 0.173588, -0.375774, -0.378342, -0.001804, -0.54274, 0.604597, -0.732088, -0.73982, -0.119882, -0.252359, 0.106141, 0.10387, 0.101206, 0.047075, 0.103835, 0.105744, 0.099611, 0.058415, 0.058775, 0.123509, 0.101506, 0.105735, 0.106765, 0.103319, 0.104767, 0.104056, 0.106017, 0.056018, 0.038478, 0.333987, 0.33752, 0.324023, 0.322082, 0.105567, 0.115592]"
CC(=O)NC1CC(c2nn(C)cc2Cl)OC(C2CCCCC2)C1,"[-0.473748, 0.634051, -0.628415, -0.466576, 0.181503, -0.268844, 0.171356, 0.077051, -0.373846, 0.232909, -0.253429, -0.174586, -0.00216, -0.083201, -0.308359, 0.168955, -0.022961, -0.156343, -0.120544, -0.125546, -0.120761, -0.156005, -0.26191, 0.144151, 0.151674, 0.146874, 0.312228, 0.050408, 0.100789, 0.099012, 0.051273, 0.120553, 0.125911, 0.131704, 0.149232, 0.031491, 0.059925, 0.067565, 0.070299, 0.065666, 0.062295, 0.065028, 0.060105, 0.062547, 0.064792, 0.072748, 0.069097, 0.098846, 0.097197]"
NC1CC2CCCC(C1)N2c1cc(Cl)ccc1F,"[-0.729292, 0.224813, -0.231654, 0.14362, -0.19217, -0.110631, -0.192234, 0.146902, -0.230464, -0.22888, 0.090081, -0.249896, 0.155533, -0.146658, -0.172379, -0.198555, 0.196313, -0.145377, 0.284559, 0.282967, 0.014571, 0.085173, 0.080307, 0.048682, 0.076683, 0.083693, 0.073658, 0.06608, 0.075368, 0.083258, 0.05049, 0.08104, 0.085635, 0.125939, 0.132011, 0.140814]"
Cc1cc(Br)c2c(c1)C(=O)C(=O)N2C(C)C,"[-0.373123, 0.149273, -0.156748, 0.013074, -0.069616, 0.128522, -0.126931, -0.103469, 0.345459, -0.384075, 0.402483, -0.449977, -0.196206, 0.24295, -0.394713, -0.396878, 0.123434, 0.124277, 0.123037, 0.12578, 0.124468, 0.06227, 0.115495, 0.11151, 0.115587, 0.116537, 0.116075, 0.111506]"
CCC(C)c1c(O)[nH]c(SCC(=O)Nc2ccccc2)nc1=O,"[-0.322945, -0.112667, 0.078946, -0.366265, -0.31664, 0.450088, -0.478913, -0.381019, 0.371227, -0.051217, -0.278594, 0.573513, -0.536971, -0.415684, 0.249336, -0.199326, -0.081529, -0.13194, -0.085385, -0.199728, -0.508482, 0.555944, -0.543342, 0.099355, 0.105619, 0.102628, 0.075745, 0.059234, 0.074775, 0.122178, 0.122055, 0.089939, 0.394993, 0.346472, 0.148763, 0.160652, 0.274146, 0.118681, 0.104527, 0.101502, 0.105369, 0.124958]"
O=C(NO)/C=C/c1nnn(C(/C=C/c2ccccc2)CC(C)C)c1,"[-0.560232, 0.509126, -0.258404, -0.403155, -0.250147, -0.055535, 0.113445, -0.254947, -0.128274, 0.120601, 0.095968, -0.148184, -0.135183, 0.101706, -0.1401, -0.094313, -0.102884, -0.095372, -0.147994, -0.22118, 0.132813, -0.360206, -0.365031, -0.1418, 0.309147, 0.385897, 0.131681, 0.126817, 0.077011, 0.11599, 0.109694, 0.106986, 0.104896, 0.104158, 0.104998, 0.109115, 0.087917, 0.091998, 0.041371, 0.102209, 0.104059, 0.104888, 0.106227, 0.096342, 0.108838, 0.159043]"
N#CC(NS(=O)(=O)c1c[nH]cn1)c1ccc(Cl)c(Cl)c1,"[-0.421205, 0.272126, 0.124631, -0.559193, 1.189817, -0.581427, -0.593111, -0.063394, -0.003948, -0.23234, 0.16953, -0.382699, 0.060265, -0.11191, -0.123059, 0.095059, -0.096444, 0.101431, -0.093799, -0.175262, 0.100434, 0.301591, 0.145002, 0.346517, 0.121771, 0.130031, 0.137441, 0.142147]"
CN(c1ncc(N)cc1Br)C(C)(C)C,"[-0.214176, -0.244877, 0.241822, -0.337059, -0.032568, 0.260305, -0.65049, -0.228723, 0.009142, -0.090362, 0.352189, -0.397668, -0.401903, -0.422107, 0.073704, 0.10771, 0.091142, 0.099261, 0.32061, 0.321104, 0.136039, 0.114139, 0.114658, 0.111368, 0.113787, 0.111387, 0.110821, 0.118783, 0.105081, 0.106879]"
Clc1ncc(CN(C(=NC#N)N(C)C)C)cc1,"[-0.135801, 0.296349, -0.366612, 0.059616, 0.02989, -0.063893, -0.210158, 0.432687, -0.482075, 0.445208, -0.605603, -0.02891, -0.23149, -0.229431, -0.215729, -0.060936, -0.196536, 0.102143, 0.071211, 0.099354, 0.108354, 0.117433, 0.111654, 0.118492, 0.126789, 0.12176, 0.098867, 0.111899, 0.109204, 0.122695, 0.14357]"
CN1CC(N2c3ccccc3CCc3ccccc32)C1,"[-0.223826, -0.190772, -0.089593, 0.084267, -0.206394, 0.131965, -0.200129, -0.10295, -0.137382, -0.155346, 0.015605, -0.142167, -0.157783, 0.03467, -0.15368, -0.12339, -0.106698, -0.177262, 0.123691, -0.095766, 0.097727, 0.097623, 0.076837, 0.075317, 0.083278, 0.049702, 0.114822, 0.108584, 0.106482, 0.110443, 0.083516, 0.087466, 0.090885, 0.086408, 0.111121, 0.107143, 0.109019, 0.117537, 0.075539, 0.083491]"
CCOC(=O)COc1cccc(Br)c1F,"[-0.364488, 0.126546, -0.303438, 0.59593, -0.514507, -0.088237, -0.193078, 0.162431, -0.22269, -0.062518, -0.159074, 0.006082, -0.092308, 0.145099, -0.116127, 0.116444, 0.115426, 0.117815, 0.066646, 0.06762, 0.114299, 0.114021, 0.124852, 0.114154, 0.1291]"
COc1ccc(CN2[C@H]3CC[C@@H]2C[C@@H]([C@@H](C)C#N)C3)cc1,"[-0.131327, -0.221477, 0.255847, -0.219898, -0.107322, 0.050115, -0.065137, -0.258446, 0.120607, -0.182999, -0.189467, 0.126183, -0.222235, 0.01839, 0.012294, -0.354637, 0.303164, -0.484077, -0.213923, -0.127587, -0.246395, 0.09394, 0.094979, 0.108434, 0.125797, 0.102685, 0.05543, 0.07322, 0.052023, 0.07944, 0.074384, 0.083111, 0.07525, 0.053965, 0.079559, 0.08192, 0.058507, 0.100694, 0.121238, 0.120413, 0.119793, 0.080096, 0.08093, 0.10558, 0.116935]"
ClC1(Cl)C2C3n4n(c(=O)n(-c5ccccc5)c4=O)C(C=C3)CC12,"[-0.10535, 0.200194, -0.161291, -0.156471, 0.136801, -0.184067, -0.169889, 0.558956, -0.514173, -0.273041, 0.214167, -0.176244, -0.085039, -0.105105, -0.083202, -0.178554, 0.560612, -0.513422, 0.124316, -0.151549, -0.15045, -0.174426, -0.077621, 0.124909, 0.098182, 0.13114, 0.110943, 0.105775, 0.109747, 0.130049, 0.087607, 0.125437, 0.126886, 0.097065, 0.100892, 0.116216]"
COc1ccc2c(c1)OC(C)(C)C(c1ccccc1OC)C2N,"[-0.124332, -0.2184, 0.284677, -0.270224, -0.077835, -0.12615, 0.262271, -0.373622, -0.286518, 0.365931, -0.428194, -0.413002, -0.164851, -0.019649, -0.119872, -0.139776, -0.074369, -0.2445, 0.213081, -0.200448, -0.126332, 0.173845, -0.693931, 0.093779, 0.094308, 0.107026, 0.126963, 0.103746, 0.137445, 0.129473, 0.122958, 0.121657, 0.121022, 0.120994, 0.117589, 0.084134, 0.104851, 0.103064, 0.102075, 0.117003, 0.095595, 0.093738, 0.108922, 0.040931, 0.27886, 0.276067]"
CC[C@@]12CCCN3CC[C@@]4(O)c5ccccc5N(C(=O)CC1)[C@@]234,"[-0.323299, -0.114305, 0.068708, -0.171917, -0.144614, -0.00853, -0.269069, -0.0351, -0.229725, 0.265699, -0.534594, -0.098885, -0.107509, -0.130786, -0.087275, -0.189785, 0.172359, -0.260145, 0.554891, -0.539892, -0.261422, -0.159091, 0.160438, 0.108846, 0.10515, 0.102416, 0.057551, 0.073313, 0.081008, 0.077585, 0.08305, 0.073513, 0.061933, 0.048105, 0.072665, 0.087105, 0.103795, 0.101758, 0.355775, 0.10784, 0.09991, 0.105663, 0.126153, 0.119257, 0.122585, 0.08584, 0.083033]"
CCS(=O)(=O)c1ccc(C(C)=O)c(Cl)c1Cl,"[-0.311861, -0.253772, 1.089933, -0.593226, -0.572295, -0.148802, -0.063173, -0.101451, -0.042079, 0.522678, -0.487097, -0.451943, 0.05719, -0.063088, 0.093503, -0.049144, 0.107701, 0.125379, 0.114049, 0.138146, 0.15079, 0.135772, 0.134763, 0.160125, 0.164012, 0.143888]"
S(=O)(=O)(N=C(N=C(S)OCC)c1ccccc1)C,"[1.289453, -0.603829, -0.610748, -0.57167, 0.480894, -0.510053, 0.45992, -0.195707, -0.244096, 0.128236, -0.365996, -0.01386, -0.10577, -0.093316, -0.090675, -0.102845, -0.106127, -0.52479, 0.172727, 0.069364, 0.072709, 0.117879, 0.118312, 0.120695, 0.117223, 0.108427, 0.105424, 0.108396, 0.111815, 0.183655, 0.193641, 0.180711]"
CC1CN2C=CN=C(N3CCN(C(=O)c4ccco4)CC3)C2=N1,"[-0.381598, 0.203706, -0.090168, -0.016185, -0.069623, -0.053692, -0.348602, 0.237584, -0.169758, -0.049681, -0.059804, -0.156898, 0.432303, -0.538278, 0.084623, -0.19059, -0.202806, 0.037178, -0.130114, -0.044588, -0.052879, 0.228826, -0.514368, 0.107558, 0.11569, 0.112874, 0.051358, 0.089508, 0.088796, 0.123099, 0.093709, 0.078869, 0.091843, 0.072562, 0.072258, 0.151011, 0.143987, 0.122997, 0.10036, 0.072864, 0.071881, 0.08419]"
CC1=C(OCCCCN2CCOCC2)C(C)SC1=O,"[-0.317906, -0.129309, 0.218439, -0.186495, 0.059494, -0.160966, -0.154352, -0.030803, -0.219164, -0.071065, 0.047762, -0.310959, 0.043906, -0.073078, -0.005016, -0.349333, -0.209602, 0.380662, -0.443818, 0.113155, 0.121175, 0.116432, 0.069788, 0.072315, 0.091105, 0.085678, 0.077453, 0.070345, 0.071837, 0.046401, 0.057046, 0.069909, 0.071889, 0.049898, 0.065191, 0.046062, 0.085207, 0.065502, 0.103526, 0.109693, 0.122695, 0.129301]"
N[C@]1(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@@H]12,"[-0.704064, 0.18808, 0.500728, -0.536499, -0.423138, 0.035642, -0.216905, 0.104707, -0.152201, -0.090813, -0.112606, -0.094668, -0.154106, 0.646018, -0.549304, -0.529264, -0.186573, -0.125702, -0.0402, -0.216929, 0.688023, -0.584618, -0.551173, -0.128098, 0.29583, 0.297037, 0.292829, 0.094414, 0.100599, 0.106582, 0.112421, 0.103972, 0.103561, 0.102846, 0.105193, 0.422532, 0.098215, 0.083456, 0.080938, 0.081844, 0.098886, 0.124244, 0.41805, 0.110214]"
CNCCS(=O)(=O)N1CC(=O)Nc2ccccc21,"[-0.181901, -0.389692, 0.035424, -0.336981, 1.156018, -0.56129, -0.558344, -0.290996, -0.145663, 0.55751, -0.547829, -0.407857, 0.1512, -0.18958, -0.095925, -0.10353, -0.177325, 0.100197, 0.095766, 0.07393, 0.097606, 0.200309, 0.056118, 0.085447, 0.163707, 0.15034, 0.117309, 0.140529, 0.327125, 0.128084, 0.10675, 0.110174, 0.133371]"
CSc1ccnc(N)c1I,"[-0.339769, -0.06517, 0.098837, -0.230073, 0.124276, -0.422791, 0.42901, -0.651591, -0.14606, -0.080054, 0.130341, 0.151558, 0.131892, 0.125779, 0.089553, 0.315473, 0.338791]"
CN(C)CCCn1nc(C(C)(C)C)c2c1CCCC2=O,"[-0.231965, -0.128668, -0.225086, -0.025292, -0.175899, -0.052491, 0.117277, -0.35555, 0.154269, 0.231103, -0.386754, -0.379858, -0.386278, -0.269063, 0.131065, -0.184709, -0.100305, -0.257633, 0.476899, -0.496311, 0.098503, 0.095774, 0.075037, 0.097616, 0.07621, 0.100828, 0.046616, 0.067375, 0.085681, 0.087835, 0.089677, 0.08438, 0.109071, 0.104739, 0.114503, 0.103106, 0.107754, 0.102556, 0.104848, 0.114109, 0.109131, 0.0999, 0.098435, 0.080211, 0.078712, 0.104769, 0.107874]"
P(=O)(Oc1ccc([N+]([O-])=O)cc1)(OC(C)C)OC,"[1.424405, -0.783455, -0.425297, 0.346412, -0.226363, -0.075305, 0.024827, 0.585689, -0.41054, -0.406424, -0.085015, -0.191227, -0.490585, 0.341894, -0.404521, -0.408847, -0.40319, -0.085704, 0.12784, 0.135291, 0.133722, 0.149919, 0.055937, 0.123175, 0.12745, 0.123737, 0.127546, 0.120728, 0.128277, 0.11188, 0.097631, 0.110114]"
Cn1ccc(N2CCNCC2)c1-c1ccc(F)cc1,"[-0.22115, 0.038367, -0.105899, -0.318084, 0.07201, -0.186087, -0.054701, -0.009082, -0.432041, -0.012026, -0.049358, -0.042961, 0.039936, -0.087832, -0.232553, 0.297172, -0.171222, -0.234121, -0.107358, 0.114445, 0.100939, 0.120482, 0.114563, 0.130593, 0.06633, 0.055628, 0.068894, 0.0574, 0.22753, 0.065206, 0.058739, 0.059835, 0.073285, 0.109856, 0.141116, 0.139909, 0.112241]"
O=C(O)C1(Br)CC12c1ccccc1-c1ccccc12,"[-0.53633, 0.64036, -0.522162, -0.006371, -0.095364, -0.271485, 0.063539, 0.015915, -0.137888, -0.096589, -0.100843, -0.131978, 0.020842, 0.022229, -0.131059, -0.099086, -0.097716, -0.133062, 0.01152, 0.427643, 0.156027, 0.149657, 0.10515, 0.104927, 0.105385, 0.113332, 0.11045, 0.105925, 0.106465, 0.100571]"
FCc1nc2c(cc(N)cc2)c(=O)n1-c1c(C)cccc1,"[-0.172086, 0.022692, 0.307288, -0.463697, 0.197806, -0.104735, -0.226138, 0.302801, -0.661445, -0.189491, -0.1384, 0.493281, -0.527666, -0.205815, 0.111311, 0.110532, -0.373256, -0.152004, -0.091327, -0.096475, -0.164153, 0.077455, 0.090368, 0.126214, 0.323996, 0.331301, 0.125899, 0.122731, 0.128163, 0.123866, 0.120785, 0.11178, 0.105734, 0.107717, 0.12497]"
S(=O)(=O)(OC1=C(CC=C(C)C)C(=O)c2c(cccc2)C1=O)C,"[1.302979, -0.570547, -0.548074, -0.345178, 0.129077, -0.056656, -0.125913, -0.223877, 0.196594, -0.376482, -0.383376, 0.395549, -0.419944, -0.052144, -0.041699, -0.079516, -0.077052, -0.074251, -0.083296, 0.341431, -0.404876, -0.539162, 0.088658, 0.101942, 0.094899, 0.118617, 0.115729, 0.116281, 0.11287, 0.117127, 0.116414, 0.119534, 0.115831, 0.115157, 0.115898, 0.198325, 0.194943, 0.194185]"
CCOC(=O)NN=C1CN(S(=O)(=O)c2ccc(C)cc2)C1,"[-0.366074, 0.134511, -0.332126, 0.692024, -0.579329, -0.310755, -0.201234, 0.186307, -0.087308, -0.301127, 1.089994, -0.561495, -0.565505, -0.129261, -0.072672, -0.151797, 0.188208, -0.384789, -0.152249, -0.077358, -0.093442, 0.117293, 0.115545, 0.116037, 0.066952, 0.068141, 0.299077, 0.114162, 0.101267, 0.115028, 0.120356, 0.12396, 0.128376, 0.125105, 0.121676, 0.121826, 0.104744, 0.115929]"
COc1ccc(OC)c(S(=O)(=O)CC(C)C#N)c1,"[-0.133585, -0.21749, 0.241127, -0.187177, -0.201571, 0.242355, -0.193373, -0.131506, -0.18168, 1.106903, -0.597413, -0.585775, -0.335644, 0.083706, -0.354273, 0.2918, -0.45598, -0.196415, 0.112351, 0.095248, 0.096466, 0.127232, 0.131891, 0.0982, 0.09979, 0.117577, 0.148832, 0.147858, 0.112258, 0.125262, 0.128682, 0.132349, 0.131994]"
CCc1c(C)[nH]c2c(OC)cc(OC)c(Cl)c2c1=O,"[-0.322489, -0.082293, -0.182932, 0.268309, -0.404033, -0.320162, 0.095402, 0.183844, -0.198186, -0.125534, -0.341879, 0.207924, -0.200608, -0.128693, 0.008445, -0.094854, -0.1406, 0.38065, -0.516598, 0.091641, 0.107296, 0.099549, 0.065842, 0.081807, 0.13877, 0.13421, 0.137707, 0.299842, 0.111739, 0.101711, 0.101402, 0.129696, 0.09909, 0.099123, 0.114864]"
CC(C)(C)OC(=O)Nc1ccc(Oc2cc(C#N)ncn2)cc1,"[-0.439633, 0.456712, -0.422928, -0.437622, -0.380427, 0.734946, -0.563763, -0.469831, 0.24833, -0.186732, -0.173886, 0.222645, -0.241456, 0.474442, -0.293473, 0.262592, 0.259911, -0.388207, -0.408349, 0.297169, -0.442139, -0.17568, -0.178754, 0.123636, 0.126845, 0.127296, 0.122025, 0.121573, 0.121695, 0.123258, 0.12596, 0.126024, 0.321257, 0.127977, 0.135753, 0.174634, 0.096547, 0.140379, 0.131278]"
O=C(O)c1cscc1SCc1cccs1,"[-0.54086, 0.671207, -0.532089, -0.091194, -0.195856, 0.156167, -0.208909, 0.032457, -0.118239, -0.172999, 0.038864, -0.169835, -0.113143, -0.19757, 0.040914, 0.427072, 0.166833, 0.162841, 0.115293, 0.131727, 0.123428, 0.121171, 0.152719]"
CCC(=O)c1cc(Cl)sc1N1CCN(C)CC1,"[-0.305107, -0.20579, 0.497912, -0.493587, -0.179473, -0.205502, 0.032107, -0.084148, -0.017799, 0.101681, -0.112434, -0.051841, -0.047761, -0.188279, -0.234247, -0.061505, -0.044793, 0.099929, 0.103923, 0.108666, 0.099725, 0.118733, 0.152254, 0.086174, 0.097224, 0.071629, 0.064272, 0.10339, 0.078399, 0.101534, 0.094456, 0.069874, 0.076671, 0.073711]"
NCCN1C(=O)/C(=C/C=C/c2ccccc2)N=C1S,"[-0.684037, 0.041965, -0.05996, -0.185459, 0.448598, -0.505295, 0.063983, -0.089612, -0.08827, -0.10824, 0.090373, -0.14151, -0.095106, -0.096703, -0.097814, -0.133154, -0.471979, 0.307216, -0.121818, 0.28659, 0.287028, 0.058636, 0.074767, 0.093376, 0.078514, 0.11858, 0.111568, 0.113745, 0.110815, 0.105984, 0.104588, 0.107518, 0.111045, 0.164067]"
Cn1ccsc1=NC(=O)c1occc1CN1CCOCC1,"[-0.216276, 0.029763, -0.046687, -0.245194, 0.05653, 0.295195, -0.543534, 0.513677, -0.527081, 0.011478, -0.133062, 0.053982, -0.252664, 0.037523, -0.05601, -0.212126, -0.074301, 0.052698, -0.317741, 0.046633, -0.069018, 0.125303, 0.118283, 0.124707, 0.139266, 0.172261, 0.117354, 0.150915, 0.062074, 0.083577, 0.062572, 0.079971, 0.053872, 0.05829, 0.047408, 0.072585, 0.065491, 0.062285]"
O[C@]12C(=C)[C@H](O)C[C@H]1C[C@]1(CO)[C@H]2C(C)(C)CC1,"[-0.586236, 0.276168, 0.00553, -0.3477, 0.229784, -0.578331, -0.211884, -0.042919, -0.205245, 0.089344, 0.064177, -0.54659, -0.14108, 0.217523, -0.376678, -0.389539, -0.175223, -0.1809, 0.36866, 0.143019, 0.134135, 0.023866, 0.364818, 0.077213, 0.098351, 0.069189, 0.069272, 0.08135, 0.068366, 0.040571, 0.362201, 0.08274, 0.107871, 0.107706, 0.099202, 0.105985, 0.101961, 0.101298, 0.075335, 0.073907, 0.075061, 0.06772]"
O=C1NC2=C(C(=O)CCC2)C(c2ccc(Cl)cc2)N1,"[-0.618875, 0.684975, -0.446318, 0.278003, -0.261896, 0.45438, -0.509443, -0.252882, -0.102495, -0.206998, 0.150752, 0.026378, -0.116129, -0.162121, 0.151225, -0.148318, -0.153744, -0.111447, -0.481698, 0.340282, 0.109896, 0.109794, 0.078252, 0.081528, 0.108095, 0.109838, 0.0703, 0.10674, 0.130159, 0.126629, 0.120187, 0.334949]"
O=C(O)c1cc(Cl)cc(S(=O)(=O)N2CCOCC2)c1Cl,"[-0.532965, 0.663618, -0.53769, -0.07295, -0.127146, 0.16209, -0.101543, -0.125398, -0.127757, 1.111227, -0.57525, -0.550979, -0.314602, -0.051555, 0.051245, -0.305449, 0.039296, -0.060222, 0.130089, -0.046846, 0.435509, 0.153343, 0.137905, 0.094557, 0.079236, 0.057604, 0.08516, 0.081257, 0.062504, 0.099927, 0.085785]"
BrC1=C(O)C(=O)OC1c1ccc(Cl)cc1,"[-0.013267, -0.125993, 0.113326, -0.410287, 0.530134, -0.472032, -0.291317, 0.14862, 0.029968, -0.10425, -0.149326, 0.156024, -0.139003, -0.153836, -0.117822, 0.410739, 0.094889, 0.117714, 0.130793, 0.133813, 0.111112]"
COc1cc(C)c(Cl)c(C)c1-c1cc(C(C)N)c(C)s1,"[-0.130533, -0.202659, 0.226158, -0.308069, 0.133904, -0.365911, -0.007219, -0.123274, 0.091185, -0.366339, -0.101012, 0.037267, -0.224893, -0.033601, 0.245827, -0.385691, -0.708065, 0.052051, -0.352111, -0.026364, 0.11056, 0.097541, 0.097715, 0.124378, 0.124299, 0.119837, 0.119775, 0.120142, 0.116913, 0.122002, 0.126311, 0.018693, 0.108085, 0.108298, 0.113805, 0.284374, 0.288548, 0.113826, 0.119732, 0.114513]"
O=C(O)CN(C(=O)c1cc(Cl)cc(Cl)c1S)C1CCCC1,"[-0.536164, 0.681003, -0.555664, -0.183807, -0.19243, 0.477767, -0.534319, -0.006825, -0.174683, 0.176475, -0.111099, -0.21219, 0.129758, -0.095433, -0.000453, -0.16211, 0.147204, -0.184079, -0.108639, -0.117095, -0.185395, 0.424368, 0.136697, 0.12824, 0.139059, 0.151344, 0.153231, 0.056121, 0.079372, 0.066257, 0.064484, 0.069312, 0.068402, 0.052143, 0.079081, 0.080067]"
O=C1C(O)=C(c2ccccc2)C(c2ccccc2F)N1c1nnn[nH]1,"[-0.491039, 0.436747, 0.114539, -0.421748, -0.082561, 0.090755, -0.133321, -0.085973, -0.097468, -0.090737, -0.131448, 0.089016, -0.078649, -0.103576, -0.109682, -0.057806, -0.215085, 0.260422, -0.151614, -0.237632, 0.414392, -0.355903, -0.076493, -0.116041, -0.23022, 0.403277, 0.098052, 0.107724, 0.106201, 0.107795, 0.109715, 0.103975, 0.1081, 0.110484, 0.112469, 0.141765, 0.351566]"
CC(C)(C)OC(=O)NC1C2C=CC(O2)C1C(=O)O,"[-0.438956, 0.456097, -0.428305, -0.437649, -0.35374, 0.735669, -0.61997, -0.502463, 0.101461, 0.136133, -0.165312, -0.173456, 0.188391, -0.34027, -0.229478, 0.68477, -0.55295, -0.560123, 0.125486, 0.124196, 0.128555, 0.125043, 0.12301, 0.122322, 0.12814, 0.126003, 0.119872, 0.306099, 0.076222, 0.084532, 0.132669, 0.135012, 0.084392, 0.126441, 0.432158]"
C#CCN(CC1CC1)c1cc(CC)nc(-c2ccccn2)n1,"[-0.372634, 0.021803, -0.006105, -0.151542, -0.039999, -0.030592, -0.245298, -0.23653, 0.374338, -0.346857, 0.328401, -0.147048, -0.313082, -0.488038, 0.363211, 0.171775, -0.171279, -0.032894, -0.156214, 0.09776, -0.359941, -0.468453, 0.246339, 0.100831, 0.109016, 0.077763, 0.081347, 0.079939, 0.110318, 0.107795, 0.111746, 0.112481, 0.130973, 0.090665, 0.090217, 0.106862, 0.103824, 0.099816, 0.130079, 0.112629, 0.119022, 0.087555]"
Clc1ccc2c(c1Cl)NCc1cnoc1C2,"[-0.109946, 0.0978, -0.156025, -0.129691, 0.044996, 0.126217, -0.004252, -0.08439, -0.407177, 0.02479, -0.105047, -0.01953, -0.238622, -0.079203, 0.199409, -0.216462, 0.133617, 0.121251, 0.260063, 0.061208, 0.090758, 0.146153, 0.126214, 0.117869]"
CC(C)(C)OC(=O)N1CCCC(n2cnc(C(=O)O)n2)C1,"[-0.43712, 0.454503, -0.439754, -0.424377, -0.354098, 0.667837, -0.582028, -0.244214, -0.023989, -0.146908, -0.189793, 0.080659, 0.129081, 0.092229, -0.403536, 0.155547, 0.621452, -0.531325, -0.534579, -0.304695, -0.086779, 0.126851, 0.129592, 0.123085, 0.129439, 0.121684, 0.126171, 0.12218, 0.123042, 0.122391, 0.087774, 0.074474, 0.084364, 0.092857, 0.086143, 0.098217, 0.088311, 0.14044, 0.433173, 0.085774, 0.105922]"
S=c1[nH]c(C(=O)OCc2ccc(F)cc2)ccc1,"[-0.57015, 0.30394, -0.233932, 0.093376, 0.538941, -0.499734, -0.266049, 0.030013, 0.038053, -0.111374, -0.227506, 0.302604, -0.166035, -0.228953, -0.099659, -0.162842, -0.015434, -0.143615, 0.31484, 0.08983, 0.091177, 0.11673, 0.14155, 0.143464, 0.117056, 0.140855, 0.127893, 0.13496]"
S=c1[nH]c(=O)n2nc(NC(=S)N)c(Cc3ccc(C)cc3)c2[nH]1,"[-0.526372, 0.446883, -0.431715, 0.64651, -0.509813, -0.052443, -0.310686, 0.298964, -0.367499, 0.487716, -0.528393, -0.650119, -0.186853, -0.155577, 0.087419, -0.153935, -0.157763, 0.156406, -0.376177, -0.149946, -0.148446, 0.239189, -0.341446, 0.352769, 0.322312, 0.353098, 0.341865, 0.09887, 0.098088, 0.114428, 0.115459, 0.119845, 0.120106, 0.120816, 0.115415, 0.113151, 0.297875]"
Brc1c(O)c(O)c2oc(=O)c(Br)c(C)c2c1,"[-0.085988, -0.001008, 0.194269, -0.440642, 0.092065, -0.457087, 0.137346, -0.23654, 0.571703, -0.508409, -0.152976, -0.057732, 0.185454, -0.371393, -0.067491, -0.168476, 0.408918, 0.411382, 0.147071, 0.125659, 0.147168, 0.126709]"
Cc1nc(Br)c2ncc(CN)c(N)n12,"[-0.418672, 0.338779, -0.446316, 0.055856, -0.090062, 0.202715, -0.402849, 0.094576, -0.209615, 0.054355, -0.693688, 0.387153, -0.639694, -0.151303, 0.160271, 0.133685, 0.13407, 0.096303, 0.058758, 0.082536, 0.29355, 0.272775, 0.354318, 0.332498]"
CC(=O)N(c1nc(C)c(C(=O)Nc2ccccc2O)s1)C(C)C,"[-0.469382, 0.588486, -0.50342, -0.222717, 0.270075, -0.450014, 0.277487, -0.38964, -0.277847, 0.565693, -0.521438, -0.397402, 0.139543, -0.175434, -0.128168, -0.089507, -0.251415, 0.225583, -0.493577, 0.062415, 0.231394, -0.394236, -0.397335, 0.158244, 0.145644, 0.160476, 0.134224, 0.129753, 0.129072, 0.29156, 0.126299, 0.107007, 0.101952, 0.128077, 0.404907, 0.063703, 0.110951, 0.12419, 0.122004, 0.1282, 0.122442, 0.112148]"
CC(C)OC(=O)C(C)(C(F)(F)F)C(F)(F)F,"[-0.399142, 0.307981, -0.410223, -0.294583, 0.60017, -0.499313, -0.30578, -0.342537, 0.763077, -0.240196, -0.234873, -0.227004, 0.751662, -0.241079, -0.226845, -0.235433, 0.123417, 0.123844, 0.124748, 0.050083, 0.123237, 0.123918, 0.129424, 0.143492, 0.144174, 0.147781]"
O=C(O)C#CC1NCCc2c(Br)ccc(O)c21,"[-0.520063, 0.734892, -0.54908, -0.30738, 0.021049, 0.16187, -0.440049, 0.021751, -0.185895, 0.060245, 0.027175, -0.132887, -0.108891, -0.240336, 0.282392, -0.497769, -0.102852, 0.422688, 0.096181, 0.262416, 0.047013, 0.081566, 0.09373, 0.097584, 0.124255, 0.136417, 0.413979]"
NCC(Cc1ccccc1)c1nc2cc(F)ccc2[nH]1,"[-0.690228, 0.056284, -0.07221, -0.194699, 0.099324, -0.146909, -0.091619, -0.113416, -0.090537, -0.160596, 0.349228, -0.496799, 0.173004, -0.305042, 0.286016, -0.170743, -0.240565, -0.157626, 0.122247, -0.357185, 0.28403, 0.277551, 0.042337, 0.066034, 0.08157, 0.09405, 0.095696, 0.108733, 0.103501, 0.101447, 0.101086, 0.107159, 0.15624, 0.136141, 0.127481, 0.319012]"
S=C(NNC(=O)C)N/C=C1\C(=O)OC(C)=CC1=O,"[-0.435409, 0.375073, -0.230731, -0.340754, 0.617073, -0.539004, -0.481594, -0.283521, 0.209653, -0.313573, 0.596938, -0.520562, -0.263344, 0.397314, -0.423359, -0.422297, 0.472639, -0.513357, 0.298236, 0.292794, 0.157821, 0.158925, 0.156108, 0.311838, 0.11391, 0.148628, 0.146569, 0.148395, 0.165592]"
COc1cc[nH]c(=O)c1-c1nc(C)c(C(=O)O)s1,"[-0.125486, -0.221631, 0.320268, -0.332733, 0.137429, -0.321121, 0.531993, -0.591002, -0.26628, 0.232472, -0.380625, 0.323764, -0.3927, -0.280604, 0.658644, -0.522728, -0.542642, 0.050362, 0.096255, 0.112871, 0.092553, 0.155243, 0.112941, 0.337009, 0.130782, 0.138864, 0.1393, 0.4068]"
ClCCN(P1(=O)OCC2N1C2)CCCl,"[-0.191406, -0.043609, -0.003479, -0.39633, 1.244095, -0.750826, -0.437663, 0.061713, 0.040351, -0.464753, -0.10116, -0.007534, -0.061759, -0.180652, 0.112438, 0.116813, 0.09344, 0.082641, 0.080887, 0.084401, 0.101157, 0.123952, 0.11895, 0.080857, 0.09772, 0.091405, 0.108353]"
CN1CCN(C2=Nc3cscc3N(C)c3ccc(F)cc32)CC1,"[-0.226874, -0.17985, -0.04967, -0.05208, -0.172716, 0.321824, -0.432498, 0.15167, -0.283731, 0.086624, -0.30971, 0.098481, -0.144707, -0.215491, 0.14209, -0.154751, -0.20607, 0.286747, -0.166031, -0.234031, -0.051884, -0.044023, -0.053211, 0.098416, 0.099427, 0.073978, 0.050271, 0.079385, 0.071121, 0.082768, 0.163124, 0.16109, 0.090717, 0.11487, 0.112601, 0.123761, 0.144142, 0.138547, 0.085283, 0.0687, 0.049797, 0.081895]"
CC(C(=O)OC(C)(C)C)n1c(=O)c(=O)[nH]c2cccnc12,"[-0.370648, 0.042235, 0.569659, -0.518187, -0.319893, 0.449267, -0.435684, -0.437499, -0.423013, -0.161759, 0.388831, -0.474696, 0.449003, -0.511074, -0.356202, 0.11341, -0.135618, -0.150016, 0.083101, -0.329631, 0.235325, 0.114263, 0.125516, 0.122198, 0.114111, 0.122161, 0.1278, 0.127524, 0.128174, 0.124702, 0.125629, 0.122677, 0.122414, 0.122151, 0.343811, 0.135693, 0.124697, 0.089572]"
O=C(O)c1nn(CC(F)F)cc1Br,"[-0.550176, 0.652712, -0.536239, -0.024994, -0.277774, 0.215614, -0.195206, 0.437106, -0.22381, -0.213967, -0.133692, -0.002762, -0.057165, 0.426849, 0.135636, 0.143858, 0.049095, 0.154914]"
P1(O)(NC(=O)c2ccc([N+]([O-])=O)cc2)=NCCCO1,"[1.295773, -0.622416, -0.640775, 0.587745, -0.498599, -0.019685, -0.085512, -0.106081, 0.060742, 0.583673, -0.392622, -0.389304, -0.104426, -0.101372, -0.839203, 0.103662, -0.223921, 0.113801, -0.450585, 0.432766, 0.332175, 0.130997, 0.137323, 0.136351, 0.127835, 0.043439, 0.060282, 0.087839, 0.109128, 0.072826, 0.058146]"
CC(=O)N1c2ccc(CC(C)NC(C)C)cc2CC1C,"[-0.467272, 0.578515, -0.580629, -0.207872, 0.127742, -0.197419, -0.151786, 0.099232, -0.22918, 0.213178, -0.401174, -0.505988, 0.260017, -0.402452, -0.39281, -0.200671, 0.038563, -0.220214, 0.192171, -0.393592, 0.149831, 0.144538, 0.148355, 0.11082, 0.10852, 0.084789, 0.090896, 0.036429, 0.10949, 0.109541, 0.105275, 0.24193, 0.037716, 0.108485, 0.105157, 0.110263, 0.102167, 0.108109, 0.100979, 0.118735, 0.100069, 0.105203, 0.054743, 0.116631, 0.114186, 0.118786]"
CCc1nc(N)nc(N)c1-c1ccc(Cl)c(S(=O)(=O)O)c1,"[-0.313373, -0.140778, 0.29913, -0.572478, 0.616509, -0.680341, -0.598412, 0.461638, -0.65816, -0.273775, 0.107139, -0.087577, -0.146842, 0.163659, -0.097883, -0.174976, 1.281779, -0.597985, -0.559098, -0.631942, -0.108519, 0.095039, 0.107233, 0.10754, 0.092726, 0.084792, 0.347238, 0.347198, 0.33297, 0.345617, 0.122297, 0.140604, 0.457164, 0.131868]"
O=C(C1CSc2ccccc2O1)N1CCCC(n2ccnc2)C1,"[-0.536938, 0.444879, 0.078906, -0.209858, -0.069766, -0.057973, -0.123484, -0.123598, -0.092343, -0.200037, 0.216575, -0.242352, -0.153595, -0.026872, -0.137831, -0.181795, 0.102597, -0.022187, -0.137604, -0.043757, -0.416914, 0.078057, -0.079616, 0.070396, 0.133294, 0.13094, 0.116327, 0.108185, 0.105665, 0.134575, 0.071978, 0.075003, 0.084012, 0.095394, 0.087481, 0.092004, 0.075891, 0.131681, 0.118392, 0.118458, 0.105113, 0.080717]"
O=C1c2[nH]c3cc(-c4ccco4)nn3c(=O)c2CN1C1CCCCC1,"[-0.540623, 0.435319, 0.105399, -0.291646, 0.279179, -0.377728, 0.144355, 0.15684, -0.219145, -0.203951, 0.038408, -0.134972, -0.316482, -0.008227, 0.473843, -0.492324, -0.194255, -0.029971, -0.189376, 0.147156, -0.18629, -0.11864, -0.128784, -0.118435, -0.188264, 0.352307, 0.171187, 0.150009, 0.145877, 0.118217, 0.104996, 0.105661, 0.062253, 0.084485, 0.079878, 0.070662, 0.070262, 0.067811, 0.06895, 0.070973, 0.070835, 0.084057, 0.080191]"
Cc1cccc(NS(=O)(=O)c2cc(F)cc(F)c2)c1F,"[-0.355639, 0.062021, -0.174993, -0.094386, -0.203643, 0.157243, -0.53274, 1.178351, -0.571564, -0.563502, -0.045981, -0.238397, 0.347869, -0.148513, -0.325113, 0.346564, -0.148004, -0.233656, 0.122702, -0.118982, 0.122222, 0.123254, 0.120839, 0.112275, 0.106864, 0.125934, 0.320112, 0.165437, 0.182748, 0.160676]"
COc1ccc(N=[P@]2(O)OC[C@@](C)(N)CO2)cc1,"[-0.131065, -0.236808, 0.226093, -0.21951, -0.171587, 0.290886, -0.86072, 1.349455, -0.668787, -0.439638, 0.002417, 0.267462, -0.405809, -0.733959, 0.029798, -0.444004, -0.202597, -0.235881, 0.096063, 0.096054, 0.109197, 0.126046, 0.121471, 0.463546, 0.081727, 0.097317, 0.119956, 0.124928, 0.127339, 0.304315, 0.306829, 0.084818, 0.091491, 0.107191, 0.125967]"
COC(=O)C1=C(CN2CCCC2)NC(=O)NC1c1cc(C)ccc1C,"[-0.125636, -0.242735, 0.571638, -0.553874, -0.312175, 0.269015, -0.11297, -0.198008, -0.031259, -0.142697, -0.140745, -0.03176, -0.425197, 0.688082, -0.615528, -0.47652, 0.15721, -0.022312, -0.193284, 0.153711, -0.374637, -0.168945, -0.155426, 0.107281, -0.374994, 0.105826, 0.101603, 0.099829, 0.095966, 0.107666, 0.055091, 0.075947, 0.072817, 0.071627, 0.07019, 0.073982, 0.072767, 0.05874, 0.305142, 0.319908, 0.059861, 0.097257, 0.116526, 0.119018, 0.116528, 0.10517, 0.101804, 0.11662, 0.113795, 0.118083]"
Cc1cc[nH]c(=O)c1NCc1cc2cc3c(cc2[nH]c1=O)OCO3,"[-0.355456, 0.123933, -0.273745, 0.052925, -0.32246, 0.468365, -0.606391, -0.010909, -0.36488, -0.000654, -0.087756, -0.113198, -0.011807, -0.23606, 0.134764, 0.189905, -0.319334, 0.215072, -0.372652, 0.502768, -0.593513, -0.244103, 0.220834, -0.25093, 0.126569, 0.115966, 0.121767, 0.128032, 0.103823, 0.33007, 0.260119, 0.087959, 0.078624, 0.117897, 0.150052, 0.160543, 0.317207, 0.078017, 0.078637]"
S1C(c2cnccc2)N(C2CCCCC2)C(=O)C1,"[-0.122962, 0.07268, -0.00433, 0.041143, -0.337508, 0.08504, -0.131216, -0.079628, -0.234159, 0.136365, -0.182176, -0.112571, -0.129093, -0.116074, -0.178638, 0.531408, -0.54547, -0.273776, 0.083229, 0.095216, 0.084746, 0.118892, 0.11317, 0.067147, 0.071942, 0.080824, 0.070944, 0.067528, 0.069221, 0.068091, 0.067643, 0.068718, 0.075393, 0.085841, 0.14001, 0.152409]"
Nc1nc(N)c2c(n1)Nc1ccc(Cl)nc1S2,"[-0.688156, 0.626408, -0.617332, 0.47351, -0.64561, -0.308149, 0.408351, -0.607589, -0.360729, 0.155422, -0.126907, -0.196139, 0.285363, -0.140753, -0.374982, 0.1347, -0.016722, 0.350013, 0.355551, 0.347429, 0.342515, 0.323556, 0.138207, 0.142043]"
N#CCC=C1c2ccccc2CSc2ccccc21,"[-0.477167, 0.336397, -0.149625, -0.143031, 0.031044, 0.013796, -0.134257, -0.098654, -0.095505, -0.144449, 0.067811, -0.180983, -0.096362, 0.026494, -0.138549, -0.087747, -0.11327, -0.1293, 0.018804, 0.137743, 0.126195, 0.113662, 0.109026, 0.106501, 0.106539, 0.11461, 0.10352, 0.138343, 0.117198, 0.109125, 0.106271, 0.10582]"
O=c1[nH]nc2cc(-c3cccnc3)nc(-c3ccccc3F)n12,"[-0.565357, 0.59837, -0.257636, -0.33284, 0.308452, -0.275334, 0.237527, -0.018396, -0.058866, -0.145016, 0.096696, -0.339253, 0.061848, -0.422855, 0.401082, -0.138431, -0.075839, -0.120495, -0.047069, -0.2266, 0.29644, -0.144004, -0.236746, 0.339577, 0.159427, 0.115363, 0.124264, 0.086352, 0.089223, 0.119782, 0.110346, 0.113432, 0.146558]"
CCC1(C)COC(c2ccc3c(c2)OCO3)OC1,"[-0.323726, -0.126104, 0.10393, -0.376136, 0.010974, -0.328371, 0.317167, 0.007035, -0.126012, -0.197721, 0.15497, 0.159453, -0.242651, -0.259801, 0.223087, -0.258265, -0.327268, 0.017843, 0.102191, 0.10214, 0.099869, 0.072354, 0.065028, 0.107114, 0.11078, 0.108825, 0.048127, 0.078004, 0.018673, 0.108094, 0.136501, 0.13956, 0.073604, 0.073807, 0.050328, 0.076596]"
O=S(=O)(c1ccccc1)[C@@H]1C[C@H]2CC[C@@H]1CC2,"[-0.606284, 1.042031, -0.584797, -0.10108, -0.082299, -0.089699, -0.068999, -0.093252, -0.082389, -0.153118, -0.176211, 0.034254, -0.152323, -0.146212, 0.020952, -0.155842, -0.147882, 0.119523, 0.11458, 0.110791, 0.115041, 0.121186, 0.103105, 0.082261, 0.083213, 0.052832, 0.068204, 0.069624, 0.070721, 0.079272, 0.063231, 0.078161, 0.073317, 0.067439, 0.070646]"
O1[C@](O)(COCCC(C)C)[C@@H](O)[C@@H](O)[C@H](O)C1,"[-0.353969, 0.411577, -0.599763, -0.0605, -0.274697, 0.069621, -0.211107, 0.135361, -0.366444, -0.365612, 0.082819, -0.51557, 0.141971, -0.555503, 0.133039, -0.575919, 0.009991, 0.404788, 0.067375, 0.069203, 0.047872, 0.064357, 0.079735, 0.074931, 0.036869, 0.102355, 0.100544, 0.101707, 0.102014, 0.100301, 0.09971, 0.075267, 0.371731, 0.051864, 0.378664, 0.042848, 0.392031, 0.077289, 0.05325]"
Cc1ccc(Cl)c(O)c1C(=O)N1CCNCC1,"[-0.377335, 0.163052, -0.182466, -0.128111, 0.005305, -0.113838, 0.241892, -0.459167, -0.20242, 0.504148, -0.574489, -0.172276, -0.035585, 0.002121, -0.446823, -0.010965, -0.043405, 0.119588, 0.128743, 0.124403, 0.116461, 0.126283, 0.390823, 0.068156, 0.083355, 0.067811, 0.053089, 0.245529, 0.058059, 0.083265, 0.092309, 0.072488]"
Cn1cnnc1SC=C(O)N1CCN(c2ccccc2)CC1,"[-0.224913, 0.029441, 0.049077, -0.263764, -0.278394, 0.171855, -0.042645, -0.501543, 0.447315, -0.486895, -0.170698, -0.027607, -0.049058, -0.183443, 0.184992, -0.209299, -0.078887, -0.14924, -0.078448, -0.219133, -0.042904, -0.035015, 0.124175, 0.118048, 0.133335, 0.133542, 0.132773, 0.34962, 0.074184, 0.098397, 0.067674, 0.083127, 0.112156, 0.100185, 0.101261, 0.102245, 0.106345, 0.091893, 0.064517, 0.074405, 0.091324]"
CC(C)Oc1ncccc1I,"[-0.399181, 0.298819, -0.402824, -0.2785, 0.391476, -0.405588, 0.111225, -0.182087, -0.049466, -0.101499, -0.07464, 0.119953, 0.117935, 0.118976, 0.040983, 0.121068, 0.12209, 0.115343, 0.090548, 0.121309, 0.124061]"
O=C(Nc1cccc(C=Cc2ccncc2)c1)[C@H]1CCCO1,"[-0.548369, 0.513099, -0.46753, 0.230877, -0.18865, -0.073579, -0.151479, 0.115876, -0.119487, -0.143432, 0.149574, -0.199499, 0.095976, -0.360688, 0.096713, -0.196688, -0.227729, 0.082427, -0.177884, -0.151669, 0.065523, -0.303467, 0.323526, 0.127005, 0.109993, 0.110079, 0.110981, 0.114019, 0.124011, 0.086839, 0.087545, 0.120705, 0.126429, 0.065503, 0.087501, 0.091702, 0.081441, 0.083793, 0.047021, 0.061993]"
COC(=O)[C@]1(NC(=O)C=C(C)C2CC2)CC[C@@H](C)CC1,"[-0.128814, -0.238428, 0.543881, -0.502966, 0.159728, -0.475911, 0.611066, -0.599656, -0.336205, 0.199411, -0.382714, -0.058599, -0.233142, -0.22929, -0.202479, -0.150282, 0.076969, -0.364721, -0.145509, -0.204361, 0.108091, 0.115042, 0.106637, 0.300787, 0.124301, 0.127955, 0.12038, 0.12127, 0.090801, 0.111976, 0.110086, 0.109636, 0.11689, 0.090384, 0.084634, 0.067226, 0.079314, 0.049195, 0.099373, 0.100193, 0.101203, 0.067108, 0.078043, 0.09144, 0.090056]"
NCC1(c2sccc2Br)CCOCC1,"[-0.667679, 0.02212, 0.118003, -0.054626, 0.063895, -0.172574, -0.163246, 0.036569, -0.089215, -0.226392, 0.072052, -0.306104, 0.070546, -0.234541, 0.28488, 0.265231, 0.041167, 0.061849, 0.158224, 0.134955, 0.079267, 0.096568, 0.072312, 0.039454, 0.03618, 0.072477, 0.096478, 0.092149]"
CC(C)C(C(=O)Nc1nc[nH]n1)n1cnc2cc(F)c(F)cc12,"[-0.370444, 0.085696, -0.366468, -0.034094, 0.53345, -0.48306, -0.440092, 0.469931, -0.471159, 0.15773, -0.113948, -0.40418, -0.071501, 0.153725, -0.452165, 0.157701, -0.263406, 0.166685, -0.13945, 0.178088, -0.135535, -0.291692, 0.091088, 0.111528, 0.114288, 0.119385, 0.060272, 0.116819, 0.115193, 0.105021, 0.088741, 0.327208, 0.128706, 0.321299, 0.119336, 0.162734, 0.15257]"
COc1c2c(cc3c1C(CC(O)C(F)(F)F)N(C)CC3)OCO2,"[-0.127419, -0.177619, 0.125086, 0.005027, 0.172156, -0.307562, 0.083569, -0.142064, 0.105185, -0.253716, 0.075712, -0.544469, 0.709894, -0.247639, -0.247512, -0.264512, -0.193082, -0.228725, -0.025546, -0.188944, -0.261266, 0.222954, -0.251287, 0.100944, 0.102641, 0.106963, 0.141664, 0.055334, 0.101172, 0.10577, 0.086811, 0.394187, 0.103541, 0.080844, 0.09895, 0.07216, 0.067153, 0.085389, 0.096975, 0.081284, 0.079996]"
COc1cc(OC)c(-c2cnc(CN)o2)c(OC)c1,"[-0.130591, -0.202722, 0.323416, -0.421465, 0.281748, -0.190121, -0.129078, -0.250443, 0.195111, -0.112353, -0.44921, 0.350409, -0.023554, -0.665243, -0.218181, 0.279882, -0.18766, -0.126947, -0.409726, 0.099768, 0.110233, 0.098953, 0.125631, 0.110303, 0.100308, 0.099769, 0.135018, 0.096753, 0.093599, 0.285671, 0.285208, 0.099653, 0.096421, 0.10911, 0.140331]"
O=C(O)c1c(Br)cccc1S(=O)(=O)c1ccccc1,"[-0.527735, 0.650497, -0.5309, -0.075343, 0.097112, -0.084363, -0.110864, -0.050184, -0.09197, -0.085472, 1.035139, -0.564415, -0.563522, -0.10666, -0.079934, -0.086956, -0.057986, -0.089227, -0.074286, 0.431874, 0.132059, 0.121174, 0.114411, 0.124521, 0.117859, 0.110249, 0.118412, 0.126509]"
Oc1ccc(-n2nnnc2SC(C2CCCO2)C(F)(F)F)cc1,"[-0.500153, 0.340649, -0.236745, -0.115713, 0.096622, 0.06317, -0.143888, -0.06786, -0.308225, 0.179088, 0.007815, -0.267553, 0.200028, -0.191986, -0.150811, 0.0733, -0.305189, 0.769609, -0.257281, -0.243354, -0.244433, -0.132033, -0.200689, 0.414565, 0.135647, 0.131779, 0.151214, 0.058172, 0.096905, 0.090316, 0.08406, 0.087312, 0.063007, 0.050424, 0.128555, 0.143674]"
O=C1C2CCN(CC2)C1Cc1ccc2ccccc2c1O,"[-0.469597, 0.432956, -0.086526, -0.167628, -0.03672, -0.214181, -0.036768, -0.172927, -0.001429, -0.186845, -0.052518, -0.123646, -0.19505, 0.078143, -0.147464, -0.101552, -0.108304, -0.121119, -0.039276, 0.228197, -0.473723, 0.088155, 0.087505, 0.089033, 0.074185, 0.078973, 0.077433, 0.075358, 0.086631, 0.08944, 0.096666, 0.10107, 0.096576, 0.10635, 0.108173, 0.108007, 0.102011, 0.102187, 0.108143, 0.320082]"
N=C(Nc1nc(-c2ccccn2)cc2ccccc12)c1cnccn1,"[-0.674871, 0.41329, -0.440518, 0.368216, -0.419034, 0.173081, 0.190096, -0.162391, -0.039835, -0.155019, 0.090505, -0.359152, -0.211546, 0.106434, -0.1385, -0.081957, -0.096476, -0.097842, -0.049499, 0.101043, 0.023427, -0.274089, 0.048377, 0.059458, -0.294822, 0.314813, 0.297176, 0.113743, 0.113767, 0.116419, 0.086569, 0.119626, 0.116925, 0.108812, 0.110199, 0.103357, 0.111976, 0.102574, 0.105668]"
COc1ccc(OC)c2nc(Cl)c(CC#N)cc12,"[-0.129962, -0.204332, 0.195839, -0.223411, -0.209359, 0.165562, -0.189271, -0.135005, 0.13446, -0.363627, 0.252482, -0.102288, 0.014823, -0.188448, 0.32484, -0.468669, -0.096603, -0.056101, 0.097303, 0.110119, 0.095897, 0.126323, 0.126234, 0.096472, 0.112619, 0.096657, 0.142327, 0.151617, 0.123501]"
P(=O)(OCC)(c1ccccc1)C1(O)CCCCC1,"[0.911981, -0.72966, -0.380021, 0.133146, -0.361874, -0.178897, -0.064931, -0.092374, -0.0753, -0.094344, -0.080446, 0.130783, -0.515482, -0.212766, -0.111325, -0.12679, -0.112747, -0.187328, 0.059796, 0.052611, 0.114612, 0.105927, 0.124186, 0.119224, 0.108737, 0.105256, 0.108411, 0.09337, 0.38298, 0.091967, 0.087815, 0.07025, 0.071155, 0.067557, 0.068121, 0.068494, 0.077465, 0.078008, 0.092433]"
O=C(Nc1cccc(C2(O)COC2)c1)OCc1ccccc1,"[-0.57662, 0.720311, -0.454752, 0.258796, -0.209596, -0.074778, -0.177845, 0.037268, 0.270193, -0.568807, -0.043777, -0.311993, -0.040142, -0.24084, -0.332093, 0.031551, 0.067457, -0.144153, -0.094253, -0.101664, -0.092704, -0.145146, 0.323969, 0.127636, 0.109743, 0.110175, 0.393725, 0.082261, 0.084329, 0.080126, 0.083714, 0.128218, 0.081078, 0.081064, 0.112587, 0.104025, 0.10516, 0.104539, 0.111237]"
COc1ccccc1-n1nc(C(C)C)nc1C(NC(C)=O)C(C)C,"[-0.126458, -0.233926, 0.177792, -0.187436, -0.069547, -0.099304, -0.131483, 0.035609, 0.062353, -0.373805, 0.309287, 0.061491, -0.354911, -0.358181, -0.485826, 0.231338, 0.053234, -0.442881, 0.637679, -0.475307, -0.600899, 0.088507, -0.363716, -0.363996, 0.095669, 0.106932, 0.094949, 0.132807, 0.110796, 0.114355, 0.128252, 0.072494, 0.108636, 0.108418, 0.108254, 0.106968, 0.109599, 0.1101, 0.067849, 0.300077, 0.153675, 0.132835, 0.15078, 0.052953, 0.105442, 0.106378, 0.110489, 0.112829, 0.106377, 0.102476]"
Cc1sc2c(c1C)c(=O)n(-c1ccccc1)c(=O)n2CCC#N,"[-0.350479, 0.017569, 0.003223, 0.106223, -0.238329, 0.08909, -0.349909, 0.518252, -0.501933, -0.262517, 0.188457, -0.158464, -0.087662, -0.102831, -0.089349, -0.158192, 0.582675, -0.551218, -0.147582, -0.008827, -0.191496, 0.338558, -0.467924, 0.12785, 0.131226, 0.126196, 0.12735, 0.115166, 0.12684, 0.128886, 0.107753, 0.106778, 0.107697, 0.126912, 0.098661, 0.112324, 0.146931, 0.132094]"
O=C1CCC(OCc2ccccc2)N1S(=O)(=O)c1ccccc1,"[-0.538621, 0.584805, -0.253003, -0.190723, 0.296459, -0.315491, 0.028658, 0.057862, -0.131671, -0.093702, -0.107182, -0.096049, -0.14914, -0.40659, 1.165545, -0.553104, -0.566128, -0.116538, -0.055527, -0.091421, -0.054849, -0.089491, -0.077668, 0.130767, 0.12954, 0.097714, 0.099764, 0.034507, 0.052998, 0.075506, 0.108938, 0.105074, 0.104629, 0.104506, 0.105668, 0.123956, 0.119323, 0.113487, 0.11914, 0.128051]"
NC(=O)c1cc2c(cc1Br)OCCO2,"[-0.698957, 0.616032, -0.571766, -0.102564, -0.191306, 0.14188, 0.165508, -0.2378, 0.084497, -0.12386, -0.230977, 0.015511, 0.010332, -0.231407, 0.35169, 0.338928, 0.152236, 0.151212, 0.08188, 0.098481, 0.099802, 0.080649]"
Nc1ncc(Br)cc1Sc1ccccc1,"[-0.647446, 0.417099, -0.408009, 0.078181, 0.021322, -0.134033, -0.100954, -0.091664, -0.090139, 0.066243, -0.146421, -0.079838, -0.116935, -0.083607, -0.148288, 0.333653, 0.348107, 0.102783, 0.134256, 0.108576, 0.10844, 0.104384, 0.108791, 0.115499]"
O=C(O)CCC(C(=O)c1ccccc1)n1nc2ccccc2n1,"[-0.561362, 0.710001, -0.566491, -0.276248, -0.148248, -0.03787, 0.41103, -0.42083, -0.033869, -0.097372, -0.091675, -0.076418, -0.090026, -0.114521, 0.29033, -0.358659, 0.130835, -0.149932, -0.094514, -0.095717, -0.144569, 0.11998, -0.325167, 0.425124, 0.130398, 0.132575, 0.100539, 0.105038, 0.096925, 0.118491, 0.112479, 0.106925, 0.111284, 0.112376, 0.124057, 0.110819, 0.110797, 0.123486]"
N#CCc1cc(=O)c2c(Cl)ccc(Cl)c2[nH]1,"[-0.45173, 0.333631, -0.230292, 0.284392, -0.368094, 0.448407, -0.513138, -0.154178, 0.15681, -0.093925, -0.163222, -0.105432, 0.041739, -0.095989, 0.177345, -0.321573, 0.159192, 0.164691, 0.158903, 0.134602, 0.142013, 0.295848]"
CC(=O)N[C@@H](CC(C)C)[C@H]1N[C@@H](C(=O)O)C[C@H]1c1ccno1,"[-0.474769, 0.630458, -0.619907, -0.465256, 0.115275, -0.226753, 0.135903, -0.36183, -0.361834, 0.085789, -0.447037, 0.033579, 0.645568, -0.561982, -0.543157, -0.189933, -0.075907, 0.221621, -0.293333, 0.039819, -0.232794, -0.070156, 0.145169, 0.150479, 0.145812, 0.278357, 0.056993, 0.074688, 0.078647, 0.041741, 0.10156, 0.106494, 0.101377, 0.102313, 0.091994, 0.106234, 0.063075, 0.262346, 0.09241, 0.425371, 0.092888, 0.09731, 0.095595, 0.164095, 0.141686]"
CC(C)Cc1nc(C(=O)Nc2nnc(C(F)F)s2)cs1,"[-0.368346, 0.141825, -0.367189, -0.232904, 0.224453, -0.372829, 0.053629, 0.536085, -0.485926, -0.387833, 0.318031, -0.251993, -0.181089, 0.003344, 0.421994, -0.218788, -0.218967, 0.028908, -0.19711, 0.080548, 0.107571, 0.103967, 0.109421, 0.041143, 0.104627, 0.10874, 0.107404, 0.11632, 0.109083, 0.314642, 0.068297, 0.182944]"
CCOC(=O)C1=C(C)N=C2SC=C(C)N2C1c1ccc(OC)cc1,"[-0.363099, 0.119346, -0.273198, 0.581827, -0.564464, -0.302944, 0.33003, -0.396612, -0.526857, 0.293993, 0.065737, -0.326201, 0.240814, -0.384104, -0.140349, 0.120578, 0.001925, -0.09187, -0.239021, 0.262841, -0.217935, -0.133105, -0.213763, -0.107548, 0.114356, 0.113685, 0.112228, 0.062054, 0.064921, 0.124207, 0.130768, 0.123332, 0.174701, 0.127676, 0.136974, 0.141877, 0.066098, 0.110033, 0.118361, 0.096611, 0.110181, 0.095146, 0.12826, 0.112508]"
CC(C)(N)CNS(=O)(=O)Cc1cccc2cccnc12,"[-0.431198, 0.36119, -0.405617, -0.762927, -0.036598, -0.533479, 1.215151, -0.597551, -0.623253, -0.351943, 0.054715, -0.129612, -0.0933, -0.134774, 0.029163, -0.076705, -0.150262, 0.114296, -0.372571, 0.154128, 0.117578, 0.113556, 0.108384, 0.11877, 0.113671, 0.124205, 0.296325, 0.30025, 0.090395, 0.067194, 0.308488, 0.144347, 0.166509, 0.123338, 0.118832, 0.121551, 0.123013, 0.126292, 0.088451]"
CSc1cccc(CN(C)C(=O)C(C)(O)c2ccccc2)c1,"[-0.350514, -0.080034, 0.070425, -0.165582, -0.074778, -0.156931, 0.093186, -0.070114, -0.094527, -0.224605, 0.393838, -0.53618, 0.254504, -0.397719, -0.538976, 0.01386, -0.116185, -0.10098, -0.108059, -0.099982, -0.14595, -0.20656, 0.156403, 0.134573, 0.13568, 0.111201, 0.105058, 0.111907, 0.085855, 0.097588, 0.10988, 0.097923, 0.104739, 0.124218, 0.131759, 0.132721, 0.374618, 0.11026, 0.102427, 0.100039, 0.101944, 0.099387, 0.113684]"
O=C(OC(C)(C)C)/C(C#N)=C/c1cc(O)c(O)cc1,"[-0.505279, 0.586574, -0.340866, 0.451085, -0.424745, -0.436495, -0.437928, -0.13778, 0.30209, -0.443276, -0.031862, 0.076701, -0.277236, 0.216201, -0.478141, 0.23273, -0.461111, -0.232634, -0.124086, 0.12221, 0.124907, 0.121316, 0.127806, 0.128136, 0.124213, 0.128116, 0.122623, 0.128106, 0.13035, 0.13804, 0.411398, 0.402904, 0.137556, 0.118377]"
N=C(N)c1nn([C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(N)c1C(=N)N,"[-0.727052, 0.499715, -0.674808, 0.057279, -0.32593, -0.007829, 0.208527, -0.32003, 0.094384, 0.069211, -0.54551, 0.129591, -0.543857, 0.116413, -0.5633, 0.315428, -0.653618, -0.262417, 0.540892, -0.790361, -0.693517, 0.311774, 0.319545, 0.331075, 0.070509, 0.05973, 0.058204, 0.073164, 0.370122, 0.0567, 0.382445, 0.08315, 0.390253, 0.327663, 0.322131, 0.297719, 0.29133, 0.331274]"
COc1cc(OC)c(-c2ccc(CC#N)c(C)n2)c(OC)c1,"[-0.127541, -0.207047, 0.318346, -0.409447, 0.272366, -0.197765, -0.130879, -0.255357, 0.277532, -0.187804, -0.087955, -0.00545, -0.18707, 0.333004, -0.477736, 0.27292, -0.407229, -0.412524, 0.278175, -0.194081, -0.126369, -0.420727, 0.097221, 0.097075, 0.108316, 0.138432, 0.109839, 0.099567, 0.097795, 0.125721, 0.112081, 0.137247, 0.140771, 0.127956, 0.127231, 0.133853, 0.110164, 0.09613, 0.099737, 0.123501]"
N=C(N)NCc1ccc(N)c(I)c1,"[-0.849288, 0.64812, -0.748548, -0.457268, 0.004334, 0.045118, -0.117185, -0.21159, 0.274506, -0.648611, -0.066616, -0.097338, -0.160384, 0.31685, 0.322898, 0.338134, 0.28064, 0.077709, 0.063345, 0.111124, 0.123552, 0.324661, 0.307284, 0.118552]"
COc1ccc(C2c3cc4c(cc3OC(O)C2C)OCO4)cc1,"[-0.130333, -0.220817, 0.257992, -0.245824, -0.118684, 0.052311, -0.045661, -0.062135, -0.226223, 0.130567, 0.168127, -0.311567, 0.207422, -0.319471, 0.400333, -0.59921, -0.066157, -0.350062, -0.257632, 0.222667, -0.260531, -0.112888, -0.214981, 0.108795, 0.094342, 0.094683, 0.118058, 0.107268, 0.075095, 0.13268, 0.158819, 0.046252, 0.387749, 0.070493, 0.111133, 0.108857, 0.107413, 0.074059, 0.073675, 0.106504, 0.126881]"
O=C(O)c1ccc(N2C(=O)/C(=C/c3ccc(F)cc3)OC2=S)cc1,"[-0.562071, 0.643207, -0.548653, -0.06267, -0.067203, -0.156867, 0.211195, -0.210909, 0.454901, -0.451975, 0.080116, -0.144258, 0.079789, -0.080769, -0.223697, 0.318238, -0.160239, -0.228978, -0.088258, -0.182915, 0.386674, -0.401232, -0.158249, -0.066896, 0.432303, 0.125858, 0.131028, 0.141095, 0.117519, 0.148793, 0.147841, 0.1169, 0.13894, 0.121442]"
O=c1nc(NCCC2N=c3ccccc3=N2)[nH]nc1-c1ccccc1,"[-0.520718, 0.515411, -0.567763, 0.518973, -0.408748, 0.036892, -0.201628, 0.251537, -0.415594, 0.20433, -0.154051, -0.060083, -0.06304, -0.156739, 0.204506, -0.416418, -0.250895, -0.174264, 0.039847, 0.046061, -0.125802, -0.099167, -0.09452, -0.098798, -0.120502, 0.315047, 0.067896, 0.089651, 0.098962, 0.106139, 0.099746, 0.125861, 0.116022, 0.117368, 0.127882, 0.313131, 0.101021, 0.105249, 0.102737, 0.106655, 0.117804]"
Clc1cc(C(=O)NNC(=O)C(Sc2ncccn2)C)ccc1,"[-0.129351, 0.162765, -0.181184, -0.019642, 0.520529, -0.515081, -0.299509, -0.304851, 0.515793, -0.512553, -0.053665, -0.06912, 0.344379, -0.392744, 0.168128, -0.215087, 0.157564, -0.381979, -0.346377, -0.117817, -0.066237, -0.151462, 0.133572, 0.289643, 0.264179, 0.115869, 0.099229, 0.134976, 0.105575, 0.129893, 0.122086, 0.123882, 0.121428, 0.118375, 0.128795]"
N#Cc1nc2ccc(F)c(F)c2n1-c1ccccc1N,"[-0.362917, 0.232965, 0.250585, -0.409048, 0.15366, -0.130066, -0.200992, 0.181083, -0.12576, 0.102311, -0.11054, 0.007106, -0.074241, 0.019357, -0.135396, -0.138471, -0.063992, -0.218223, 0.250348, -0.645339, 0.138369, 0.151409, 0.125311, 0.10847, 0.109195, 0.12555, 0.319969, 0.339296]"
CCN1CCN2c3ccccc3CC(C#N)(C#N)C2C1,"[-0.351072, 0.019489, -0.209317, -0.058792, -0.028481, -0.208188, 0.129499, -0.189596, -0.08487, -0.127535, -0.123401, -0.00019, -0.201083, 0.066794, 0.273957, -0.395425, 0.271982, -0.394948, 0.05602, -0.09221, 0.111324, 0.105693, 0.10814, 0.069045, 0.04359, 0.084511, 0.058954, 0.080735, 0.072109, 0.114373, 0.108067, 0.10435, 0.107473, 0.119948, 0.12314, 0.074207, 0.078185, 0.083524]"
CCC(C)c1nc(C#N)cc2cc3c(cc12)OCCO3,"[-0.325284, -0.105008, 0.014208, -0.358139, 0.215431, -0.405287, 0.180678, 0.259941, -0.438405, -0.195297, 0.101693, -0.249128, 0.172246, 0.161817, -0.223786, -0.008941, -0.224215, 0.010654, 0.010691, -0.226266, 0.102283, 0.103768, 0.100183, 0.07222, 0.06965, 0.068772, 0.104463, 0.1136, 0.111657, 0.138072, 0.149636, 0.128428, 0.101937, 0.082811, 0.083067, 0.101852]"
CCNCC(C(C)C)C1CS(=O)(=O)c2ccccc21,"[-0.35154, 0.067943, -0.427713, -0.034743, -0.053426, 0.099555, -0.365022, -0.367867, -0.004084, -0.33745, 1.114146, -0.606581, -0.605994, -0.148538, -0.069605, -0.100587, -0.066333, -0.137088, 0.067935, 0.104384, 0.106192, 0.105476, 0.05979, 0.03077, 0.235743, 0.034358, 0.069627, 0.061702, 0.046216, 0.104977, 0.104706, 0.111094, 0.110695, 0.105219, 0.107781, 0.082221, 0.134628, 0.148218, 0.124463, 0.117438, 0.11119, 0.110106]"
CN(CC#CCN1CCCC1=O)CCCCCl,"[-0.229869, -0.176887, 0.015334, -0.105716, -0.139025, 0.034921, -0.182554, -0.024522, -0.121731, -0.261039, 0.526304, -0.580133, -0.024135, -0.153393, -0.140853, -0.02009, -0.218203, 0.074754, 0.101479, 0.0967, 0.091973, 0.066395, 0.1048, 0.097834, 0.065457, 0.064616, 0.079625, 0.081425, 0.118089, 0.118362, 0.072663, 0.043585, 0.075196, 0.080355, 0.086617, 0.080252, 0.102112, 0.099303]"
O=CN1c2c(OC)c(OC)cc3c2C(CCN3C=O)C1OC,"[-0.492731, 0.391211, -0.18579, 0.068465, 0.029726, -0.20935, -0.139452, 0.189006, -0.183933, -0.129419, -0.369116, 0.164231, -0.123928, -0.062463, -0.169075, -0.010525, -0.119006, 0.364718, -0.505404, 0.273938, -0.274698, -0.141852, 0.06182, 0.092494, 0.088493, 0.106251, 0.101785, 0.111278, 0.100544, 0.120029, 0.09256, 0.099001, 0.091863, 0.077469, 0.089302, 0.071554, 0.054992, 0.07955, 0.09554, 0.100925]"
S(=O)(=O)(Nc1nc(=O)n(C)cc1)c1ccc(C)cc1,"[1.195483, -0.554174, -0.555942, -0.540447, 0.498101, -0.566687, 0.625297, -0.601009, -0.062518, -0.222745, 0.093739, -0.362728, -0.145233, -0.064578, -0.154275, 0.196959, -0.385167, -0.155377, -0.065227, 0.326348, 0.131137, 0.114091, 0.112145, 0.117258, 0.146152, 0.125381, 0.122687, 0.124493, 0.125694, 0.132206, 0.123362, 0.125577]"
Cc1nn(C)c(Cl)c1CSc1ccccc1O,"[-0.374922, 0.204331, -0.394181, 0.156694, -0.241903, 0.077457, -0.053874, -0.133251, -0.135261, -0.12253, -0.059245, -0.096549, -0.136305, -0.060135, -0.256949, 0.292163, -0.495753, 0.132521, 0.124447, 0.120799, 0.139302, 0.114393, 0.113796, 0.103422, 0.12592, 0.111462, 0.105778, 0.1058, 0.129803, 0.402772]"
Cc1c(C(N)(CC(=O)O)C(C)C)c2ccccc2n1C,"[-0.381729, 0.171629, -0.189245, 0.292554, -0.691936, -0.384218, 0.720333, -0.576107, -0.558497, 0.05577, -0.362146, -0.350296, -0.026589, -0.135108, -0.136197, -0.116691, -0.195166, 0.104831, -0.054748, -0.209705, 0.12744, 0.118336, 0.120698, 0.282781, 0.286121, 0.139796, 0.11725, 0.416547, 0.05244, 0.099514, 0.110582, 0.11217, 0.101084, 0.09801, 0.099281, 0.096063, 0.098892, 0.10023, 0.109277, 0.112555, 0.101932, 0.122261]"
O=C1[C@@H]2[C@]3(C)[C@H](C[C@H](O)CC3)CC[C@H]2[C@H]2[C@@](C)([C@@H](C=O)CC2)C1,"[-0.459161, 0.490335, -0.188704, 0.150957, -0.391553, -0.011912, -0.218092, 0.265651, -0.601119, -0.20582, -0.174355, -0.157514, -0.153043, -0.01379, -0.059908, 0.164057, -0.389434, -0.123342, 0.361787, -0.436009, -0.149134, -0.156372, -0.325491, 0.092916, 0.10988, 0.116381, 0.100192, 0.05347, 0.07781, 0.09293, 0.015358, 0.375833, 0.078071, 0.076866, 0.073817, 0.079281, 0.075048, 0.074389, 0.07426, 0.074201, 0.061122, 0.06292, 0.120945, 0.119399, 0.121895, 0.089338, 0.030416, 0.08271, 0.069726, 0.07638, 0.077557, 0.109894, 0.118961]"
CCOc1ccc(F)c(C(=O)NC(CC)(CC)C(N)=O)c1F,"[-0.364933, 0.121264, -0.230756, 0.128978, -0.1904, -0.222389, 0.273218, -0.149204, -0.272764, 0.580169, -0.53704, -0.45173, 0.151264, -0.14475, -0.325069, -0.154697, -0.322198, 0.571648, -0.679764, -0.561697, 0.193458, -0.117071, 0.117446, 0.114895, 0.118135, 0.059664, 0.058121, 0.128679, 0.145349, 0.294782, 0.097361, 0.085369, 0.093717, 0.111553, 0.09948, 0.077286, 0.101181, 0.103075, 0.109801, 0.092398, 0.352749, 0.343422]"
C=Cc1cc(C(=O)O)c(=O)n2cc(F)c(N3CC[C@@H](N)C3)c(C)c12,"[-0.320245, -0.029821, -0.040128, -0.061243, -0.268358, 0.663907, -0.596557, -0.539297, 0.476604, -0.527262, -0.047054, -0.103656, 0.168508, -0.106467, 0.039964, -0.176598, -0.014617, -0.204463, 0.209844, -0.728534, -0.098375, 0.056023, -0.359525, 0.118725, 0.134101, 0.136166, 0.094106, 0.12215, 0.420214, 0.156536, 0.074091, 0.056563, 0.081201, 0.094104, 0.041039, 0.281131, 0.289437, 0.074536, 0.063424, 0.125847, 0.115397, 0.128582]"
CNC(C(=O)O)c1nnc2sc3ccccc3n12,"[-0.178587, -0.380161, -0.051002, 0.65126, -0.52628, -0.533595, 0.211982, -0.266473, -0.297004, 0.197141, 0.046382, -0.018046, -0.11776, -0.093203, -0.08278, -0.161749, 0.150965, -0.106018, 0.10626, 0.097531, 0.074922, 0.256952, 0.108649, 0.429066, 0.128903, 0.113353, 0.115187, 0.124105]"
Cc1ccc2oc(-c3ncc(Cl)n3C)cc(=O)c2c1,"[-0.372624, 0.147032, -0.115149, -0.20065, 0.238612, -0.180855, 0.229815, 0.167054, -0.369627, -0.097589, 0.11974, -0.063778, 0.013387, -0.222525, -0.352916, 0.445414, -0.51233, -0.131839, -0.144448, 0.118611, 0.122424, 0.120271, 0.113373, 0.133196, 0.142627, 0.124379, 0.117602, 0.126242, 0.163651, 0.120901]"
OCC1(C(F)(F)F)CCN(Cc2ccccc2)C1,"[-0.544058, 0.070069, -0.090124, 0.731082, -0.252916, -0.258051, -0.254411, -0.188733, -0.022753, -0.20281, -0.073821, 0.086005, -0.161998, -0.094746, -0.11317, -0.097845, -0.139007, -0.070921, 0.385478, 0.079152, 0.063263, 0.105488, 0.090798, 0.079342, 0.061104, 0.055547, 0.082732, 0.106109, 0.102232, 0.10247, 0.10311, 0.101671, 0.087788, 0.071923]"
COc1ccc(OC)c2c1c(C(=O)CNC(C)C)cn2C,"[-0.130454, -0.244286, 0.186287, -0.210729, -0.24501, 0.176975, -0.19802, -0.134324, 0.008565, -0.099666, -0.178705, 0.448443, -0.53915, -0.114634, -0.475758, 0.247883, -0.384194, -0.397517, -0.032042, 0.064132, -0.225649, 0.102965, 0.093278, 0.092626, 0.131509, 0.128988, 0.100537, 0.101278, 0.112919, 0.092414, 0.088096, 0.240151, 0.036842, 0.105085, 0.107508, 0.113353, 0.109973, 0.111062, 0.102178, 0.138006, 0.128987, 0.120196, 0.119903]"
CCC(C)NC(=O)CC(C(=O)N1CCc2ccccc21)n1ccnc1,"[-0.322876, -0.132695, 0.218519, -0.394489, -0.443955, 0.573141, -0.59156, -0.314409, 0.017358, 0.448757, -0.511849, -0.155082, -0.015911, -0.171532, 0.031654, -0.14764, -0.118878, -0.089774, -0.183771, 0.142189, -0.026321, -0.117827, -0.037933, -0.404942, 0.091281, 0.101254, 0.096072, 0.102313, 0.072509, 0.064528, 0.059334, 0.116795, 0.114108, 0.111648, 0.293186, 0.114911, 0.137197, 0.095073, 0.082581, 0.074793, 0.102682, 0.100832, 0.114077, 0.103795, 0.103635, 0.123451, 0.134634, 0.121569, 0.117567]"
CCCn1cc(NCc2sccc2OC)cn1,"[-0.325817, -0.096655, -0.053166, 0.172123, -0.23068, 0.136746, -0.410509, 0.01563, -0.143603, 0.052157, -0.184375, -0.235582, 0.188155, -0.192892, -0.129775, -0.133994, -0.335686, 0.102695, 0.099899, 0.103401, 0.069519, 0.07873, 0.081152, 0.091264, 0.137034, 0.257605, 0.080643, 0.091727, 0.154076, 0.135016, 0.09742, 0.095175, 0.107583, 0.124986]"
CCOC(=O)C(C#N)c1c(F)c(F)c(Br)c(F)c1F,"[-0.365898, 0.129918, -0.27747, 0.583095, -0.503533, -0.13855, 0.313953, -0.41922, -0.110587, 0.14511, -0.091137, 0.153101, -0.102554, -0.096746, -0.002521, 0.155931, -0.106026, 0.15714, -0.1032, 0.117724, 0.12063, 0.122032, 0.072168, 0.075198, 0.171442]"
CC(C)C(Cl)=NOC(=O)NNc1ccccc1,"[-0.355499, 0.060306, -0.359408, 0.247998, -0.085333, -0.228924, -0.200014, 0.652704, -0.528247, -0.361193, -0.287959, 0.172945, -0.172637, -0.080017, -0.111305, -0.083536, -0.176463, 0.118599, 0.120109, 0.107088, 0.08508, 0.115977, 0.121834, 0.106476, 0.300546, 0.259797, 0.124407, 0.107101, 0.104146, 0.10613, 0.11929]"
COc1cccc(-c2cc(C#N)c(-n3cccc3)o2)c1,"[-0.132999, -0.21388, 0.267734, -0.246533, -0.057119, -0.174328, 0.045045, 0.179095, -0.239536, -0.12083, 0.304239, -0.451205, 0.302933, -0.019064, -0.072702, -0.171691, -0.17215, -0.078608, -0.178806, -0.250929, 0.096928, 0.111264, 0.096314, 0.121177, 0.110688, 0.112687, 0.168576, 0.123747, 0.135985, 0.135354, 0.130759, 0.137856]"
CN1CC(c2ccccc2)CC12CCN(c1cc(N)ncn1)CC2,"[-0.217383, -0.215157, -0.05601, -0.002695, 0.081616, -0.162225, -0.094098, -0.117559, -0.096711, -0.146838, -0.229839, 0.222359, -0.235286, -0.018119, -0.177432, 0.38467, -0.448625, 0.501167, -0.676433, -0.533735, 0.285073, -0.489842, -0.014352, -0.227536, 0.096734, 0.098486, 0.077447, 0.046426, 0.066652, 0.062738, 0.103808, 0.101494, 0.102124, 0.103263, 0.095015, 0.090108, 0.083202, 0.090289, 0.083919, 0.08101, 0.074149, 0.144464, 0.339512, 0.350009, 0.072099, 0.078594, 0.067785, 0.089037, 0.086626]"
Cc1ccc(C2CC2C(=O)N2CCc3nnc(N(C)C)cc3C2)s1,"[-0.359118, 0.092636, -0.209084, -0.183399, 0.018091, -0.032201, -0.238425, -0.169273, 0.507931, -0.561295, -0.18418, -0.026288, -0.212757, 0.141992, -0.223695, -0.270864, 0.284853, -0.087157, -0.221188, -0.226284, -0.246002, 0.058461, -0.053071, -0.018887, 0.12985, 0.122316, 0.121972, 0.125614, 0.125932, 0.101586, 0.125722, 0.12372, 0.116246, 0.081075, 0.088509, 0.107589, 0.099255, 0.116542, 0.105, 0.096141, 0.095984, 0.10635, 0.10549, 0.128194, 0.108954, 0.087164]"
NC(=NC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12,"[-0.691448, 0.637104, -0.654927, 0.559726, -0.577046, -0.042005, -0.09919, -0.107117, -0.085716, -0.102789, -0.101658, -0.415655, 0.037184, -0.173074, -0.03823, -0.06582, -0.306183, 0.166766, -0.199969, -0.109994, -0.135081, -0.132008, -0.046456, 0.344332, 0.338306, 0.104242, 0.104281, 0.099946, 0.104863, 0.107584, 0.297506, 0.080414, 0.061549, 0.09068, 0.085648, 0.118, 0.326717, 0.117815, 0.100796, 0.100097, 0.100807]"
Clc1c(C#N)ccc(C2=NN3[C@@H]([C@@H](F)CC3)[C@@H]2OC)c1C,"[-0.073607, 0.068079, -0.006442, 0.276084, -0.432407, -0.09082, -0.130794, 0.023013, 0.121134, -0.281486, -0.064722, -0.058601, 0.231652, -0.226944, -0.235419, -0.032893, 0.097256, -0.242582, -0.13297, 0.088637, -0.376245, 0.129688, 0.121957, 0.098867, 0.037655, 0.096963, 0.114393, 0.069729, 0.092887, 0.055178, 0.085426, 0.085873, 0.105842, 0.130578, 0.126501, 0.128539]"
NCc1nnn(-c2nccs2)c1-c1ccccc1Cl,"[-0.673112, 0.035457, 0.062918, -0.24681, -0.103698, 0.038832, 0.207211, -0.346568, 0.048614, -0.205816, 0.085348, 0.019467, -0.028698, -0.104738, -0.097078, -0.061, -0.151458, 0.104675, -0.085488, 0.286393, 0.273072, 0.09146, 0.07708, 0.124823, 0.16828, 0.122666, 0.114326, 0.112729, 0.131111]"
COC(=O)c1ncccc1I,"[-0.121811, -0.243806, 0.548866, -0.496894, 0.084617, -0.315625, 0.098925, -0.12028, -0.057689, -0.008935, -0.04884, 0.113214, 0.111269, 0.104247, 0.098953, 0.126815, 0.126975]"
CCn1c(N)nnc1SCc1cccc(Cl)c1,"[-0.355853, 0.052264, -0.149512, 0.441222, -0.669209, -0.404084, -0.30649, 0.174316, -0.088931, -0.170006, 0.131877, -0.152912, -0.065305, -0.165503, 0.166376, -0.144002, -0.211209, 0.114804, 0.115406, 0.119377, 0.080061, 0.084431, 0.323225, 0.347537, 0.120751, 0.121156, 0.113872, 0.113356, 0.128894, 0.134093]"
CN(CCO)COc1ccccc1C(=O)N1CCNCC1,"[-0.235372, -0.175989, -0.081071, 0.098524, -0.567048, 0.131732, -0.289745, 0.226647, -0.200488, -0.074147, -0.122135, -0.097976, -0.151526, 0.482519, -0.601197, -0.154136, -0.04849, -0.014025, -0.448639, -0.009567, -0.058327, 0.088038, 0.106864, 0.108669, 0.077476, 0.079108, 0.065854, 0.042503, 0.339956, 0.071349, 0.061537, 0.126624, 0.114419, 0.112775, 0.120427, 0.095404, 0.076117, 0.063541, 0.079067, 0.247703, 0.084103, 0.071638, 0.073101, 0.084182]"
CC(Cc1nc(-c2ccncc2)no1)S(=O)(=O)c1ccc(F)cc1,"[-0.358643, -0.071555, -0.249272, 0.432184, -0.477066, 0.295033, 0.063383, -0.153257, 0.094635, -0.337403, 0.099027, -0.158081, -0.259821, -0.088974, 1.035256, -0.582659, -0.567692, -0.132044, -0.043187, -0.219389, 0.329439, -0.155869, -0.22213, -0.043481, 0.12979, 0.127922, 0.121709, 0.105796, 0.142914, 0.142972, 0.124848, 0.094703, 0.090395, 0.126432, 0.128878, 0.153066, 0.153905, 0.128236]"
COc1cccc(OC)c1Cn1cnc2ccncc2c1=O,"[-0.134686, -0.180966, 0.238817, -0.275308, -0.036374, -0.276478, 0.231332, -0.206614, -0.128459, -0.17619, -0.035588, -0.114741, 0.232564, -0.444495, 0.266932, -0.212935, 0.111837, -0.353492, 0.1202, -0.179965, 0.486646, -0.523549, 0.099254, 0.099108, 0.112969, 0.120064, 0.111375, 0.118249, 0.098881, 0.110421, 0.100076, 0.109538, 0.096038, 0.097118, 0.135478, 0.090023, 0.092921]"
Clc1ccc(Cl)c2c1SCCCC2NC1CC1,"[-0.126131, 0.111812, -0.14459, -0.146718, 0.112937, -0.12457, -0.019811, -0.0308, -0.108895, -0.126509, -0.11295, -0.175359, 0.135205, -0.432675, 0.1305, -0.2599, -0.25857, 0.13762, 0.128819, 0.106084, 0.101686, 0.089025, 0.079536, 0.085478, 0.081716, 0.026713, 0.242158, 0.043839, 0.118249, 0.105718, 0.119771, 0.11061]"
O=C1NC(=O)[C@](c2cnccc2)(Cc2ccccc2)N1,"[-0.57691, 0.701074, -0.509166, 0.531122, -0.487213, 0.133689, -0.010406, 0.057388, -0.338062, 0.090669, -0.126732, -0.082818, -0.234777, 0.102915, -0.152943, -0.088403, -0.110031, -0.091083, -0.147284, -0.516235, 0.372289, 0.088781, 0.086854, 0.121747, 0.121085, 0.110792, 0.111454, 0.103731, 0.102658, 0.099995, 0.102479, 0.110149, 0.323188]"
Cn1c(O)c(C(=O)c2cnn(C(C)(C)C)c2)c(=O)n(C)c1=O,"[-0.227392, -0.178336, 0.451803, -0.45426, -0.414989, 0.485314, -0.495192, -0.167312, -0.006932, -0.301044, 0.1249, 0.328763, -0.406702, -0.41629, -0.413228, -0.058707, 0.515301, -0.520246, -0.207904, -0.198975, 0.58555, -0.558363, 0.12084, 0.150088, 0.11866, 0.421154, 0.121962, 0.115081, 0.12917, 0.120379, 0.119765, 0.122932, 0.130522, 0.125085, 0.11903, 0.127093, 0.132831, 0.115193, 0.12465, 0.119806]"
CC1CNCCN1c1cc(F)ccc1Br,"[-0.383795, 0.147049, -0.032718, -0.439176, 0.002333, -0.047842, -0.241789, 0.17104, -0.296802, 0.311533, -0.164003, -0.225448, -0.098797, 0.02229, -0.135637, 0.117406, 0.111444, 0.112795, 0.026842, 0.049964, 0.074793, 0.246778, 0.041954, 0.072856, 0.077275, 0.052899, 0.153773, 0.147367, 0.125615]"
CC(C)(C)OC(=O)NC1(CC(=O)O)CCCNC1,"[-0.436336, 0.454413, -0.43485, -0.424341, -0.359347, 0.741927, -0.623901, -0.53621, 0.297241, -0.364759, 0.713946, -0.561286, -0.547089, -0.211417, -0.135981, 0.016763, -0.416572, -0.07836, 0.122408, 0.128631, 0.124825, 0.12828, 0.122095, 0.123776, 0.121608, 0.119229, 0.123044, 0.300737, 0.131285, 0.134401, 0.422883, 0.090033, 0.084458, 0.077122, 0.072063, 0.060753, 0.036147, 0.244936, 0.061497, 0.075947]"
COc1cc2c(N(C)CC(=O)O)nccc2c(N)c1OC,"[-0.130778, -0.191376, 0.180145, -0.294826, -0.016594, 0.297421, -0.160584, -0.22402, -0.175002, 0.688355, -0.550353, -0.554173, -0.399728, 0.057811, -0.199925, -0.012011, 0.170862, -0.642811, 0.014313, -0.219435, -0.141084, 0.101207, 0.08904, 0.098576, 0.129087, 0.090829, 0.108202, 0.107564, 0.099829, 0.116239, 0.418235, 0.083721, 0.11547, 0.318599, 0.327845, 0.094579, 0.095843, 0.108929]"
Cc1c(N)ccc(C(=O)O)c1C(=O)OC(C)(C)C,"[-0.361158, 0.019887, 0.276617, -0.63784, -0.239325, -0.067323, -0.142722, 0.630203, -0.548545, -0.549746, -0.089253, 0.606905, -0.524759, -0.33436, 0.451941, -0.439668, -0.437626, -0.42558, 0.12397, 0.119592, 0.120406, 0.335194, 0.331182, 0.124643, 0.117315, 0.418883, 0.126528, 0.11899, 0.127931, 0.128186, 0.120777, 0.132506, 0.124868, 0.120229, 0.12115]"
O=c1[nH]c(O)c(C2c3ccccc3CSc3ccccc32)c(=O)[nH]1,"[-0.604486, 0.712386, -0.500329, 0.472852, -0.442913, -0.319324, -0.007913, 0.040337, -0.111301, -0.10889, -0.109584, -0.150668, 0.054727, -0.174243, -0.125106, 0.017231, -0.13892, -0.10148, -0.106469, -0.114643, 0.039666, 0.552617, -0.524695, -0.508516, 0.35921, 0.415169, 0.08129, 0.094225, 0.100168, 0.102609, 0.104739, 0.127158, 0.101854, 0.110778, 0.104985, 0.102743, 0.097062, 0.357677]"
O=C(C=C1C(=O)N=C2Nc3ccccc3N12)Nc1ccccc1,"[-0.513952, 0.590812, -0.288408, 0.073187, 0.528698, -0.479534, -0.615068, 0.500812, -0.344264, 0.14255, -0.18514, -0.102773, -0.094181, -0.164287, 0.112881, -0.162319, -0.424885, 0.244304, -0.19387, -0.077414, -0.12531, -0.079602, -0.206146, 0.165393, 0.356279, 0.135088, 0.110859, 0.110436, 0.112705, 0.305374, 0.128399, 0.106814, 0.104493, 0.10629, 0.121783]"
O[C@H]1CC[C@@H](Cn2nc(C(=C)C)c3c2nc(NC)nc3)CC1,"[-0.590831, 0.260367, -0.180647, -0.150761, 0.011183, -0.078728, 0.073332, -0.328868, 0.121976, 0.162645, -0.396527, -0.366168, -0.202833, 0.283199, -0.539627, 0.523222, -0.358334, -0.16335, -0.461581, 0.162451, -0.146727, -0.202796, 0.369146, 0.011228, 0.075276, 0.090535, 0.073953, 0.076452, 0.05326, 0.085789, 0.09824, 0.14155, 0.138065, 0.121431, 0.11841, 0.120258, 0.308034, 0.101685, 0.087928, 0.104175, 0.088841, 0.073524, 0.07218, 0.078665, 0.080779]"
CC1(C)CC(=O)c2c(nn(-c3ccccc3)c2N)C1,"[-0.388414, 0.248436, -0.39211, -0.308543, 0.491052, -0.543668, -0.345539, 0.218062, -0.386104, 0.019116, 0.163154, -0.184355, -0.081192, -0.108353, -0.076873, -0.163732, 0.360954, -0.630744, -0.236591, 0.107438, 0.113638, 0.111604, 0.107017, 0.110574, 0.11071, 0.111484, 0.115102, 0.124744, 0.110204, 0.107066, 0.111189, 0.122807, 0.341081, 0.330535, 0.106921, 0.103331]"
C=C[C@@H]1[C@@H]2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2C,"[-0.352637, -0.009169, -0.091033, 0.106377, -0.188141, -0.188587, 0.130096, -0.244331, 0.18599, -0.303092, 0.578082, -0.537495, -0.068927, -0.090273, -0.099179, -0.075788, -0.100146, -0.091563, -0.225832, -0.224372, 0.126445, 0.134177, 0.090056, 0.075337, 0.056159, 0.07435, 0.074567, 0.071951, 0.079112, 0.055543, 0.091101, 0.095635, 0.051307, 0.114048, 0.109573, 0.10462, 0.109557, 0.103345, 0.096749, 0.097351, 0.079037]"
S=C1N=C(Nc2ccccc2)C2(N1CC(=O)N)CC(C)(C)OCC2,"[-0.506817, 0.371859, -0.476849, 0.357304, -0.322832, 0.236912, -0.202675, -0.080644, -0.115547, -0.075642, -0.182136, 0.157071, -0.154766, -0.151926, 0.619283, -0.583088, -0.674292, -0.301412, 0.389224, -0.418294, -0.43487, -0.318674, 0.074958, -0.239158, 0.257063, 0.120435, 0.108759, 0.105822, 0.112107, 0.120025, 0.109157, 0.118106, 0.34788, 0.31436, 0.114462, 0.118041, 0.124259, 0.121334, 0.125867, 0.135104, 0.136611, 0.096633, 0.082417, 0.039509, 0.109734, 0.115326]"
NC(c1cccc(F)c1C(F)(F)F)C(F)(F)F,"[-0.662294, -0.024786, 0.106445, -0.160517, -0.023891, -0.217977, 0.320606, -0.144672, -0.299122, 0.790125, -0.246508, -0.250844, -0.248459, 0.713029, -0.25082, -0.250693, -0.245559, 0.304839, 0.302494, 0.098906, 0.12017, 0.120548, 0.14898]"
Cc1cc2scc(CC(N)=O)n2c1Br,"[-0.35013, 0.071973, -0.319138, 0.071554, 0.058927, -0.300716, 0.199142, -0.328018, 0.661098, -0.694522, -0.594701, -0.040525, 0.007925, -0.076614, 0.127835, 0.112899, 0.11457, 0.151516, 0.172867, 0.120454, 0.137793, 0.341335, 0.354478]"
CN1CC[N+]2(CC1)CCN(P1(O)=NCCCO1)CC2,"[-0.230497, -0.17061, -0.053465, -0.087153, 0.160669, -0.087701, -0.056315, -0.090972, -0.027382, -0.420029, 1.25056, -0.671148, -0.86332, 0.100814, -0.2183, 0.106103, -0.45273, -0.027835, -0.097567, 0.086171, 0.109553, 0.105321, 0.111263, 0.066256, 0.120182, 0.108656, 0.128214, 0.115836, 0.08989, 0.079959, 0.124199, 0.115839, 0.123611, 0.086245, 0.45291, 0.056574, 0.044329, 0.112241, 0.089926, 0.075951, 0.067352, 0.123687, 0.088771, 0.124239, 0.129708]"
O=C1OC(C)(C)C(O)(C)N1NCc1ccccc1,"[-0.550328, 0.667005, -0.342485, 0.306081, -0.410582, -0.410817, 0.369314, -0.536744, -0.452846, -0.249657, -0.293386, -0.057993, 0.071897, -0.159499, -0.09118, -0.107422, -0.087524, -0.143199, 0.130815, 0.126033, 0.129091, 0.129051, 0.127435, 0.128854, 0.361117, 0.134874, 0.119631, 0.138846, 0.230174, 0.082352, 0.094877, 0.115873, 0.108201, 0.106629, 0.104809, 0.110703]"
O=c1oc(C(=O)c2ccccc2)nn1-c1ccccc1,"[-0.50626, 0.633313, -0.261707, 0.268607, 0.362221, -0.405947, -0.039796, -0.091205, -0.0948, -0.057847, -0.095339, -0.080114, -0.285856, -0.039734, 0.172441, -0.181346, -0.073304, -0.11261, -0.076943, -0.175783, 0.106597, 0.114228, 0.111447, 0.114734, 0.117617, 0.125696, 0.110924, 0.107258, 0.112133, 0.121376]"
O(c1cc(OC)ccc1)CC#Cc1nccc(C)c1,"[-0.245227, 0.286123, -0.346491, 0.285863, -0.214497, -0.132708, -0.284158, -0.031547, -0.290343, 0.106919, -0.08007, -0.153898, 0.290717, -0.381941, 0.108461, -0.213691, 0.212311, -0.380073, -0.239112, 0.152265, 0.095961, 0.108913, 0.096599, 0.118667, 0.10441, 0.117531, 0.09224, 0.093088, 0.085551, 0.122705, 0.124269, 0.130484, 0.125386, 0.135292]"
NC(=O)Cn1c2ccccc2c2nc3n(c(=O)c12)CCCS3,"[-0.697279, 0.6211, -0.588275, -0.169233, -0.008118, 0.131083, -0.185727, -0.075534, -0.132709, -0.095341, -0.065572, 0.156892, -0.432614, 0.279606, -0.134508, 0.444118, -0.548853, -0.110947, -0.019226, -0.146731, -0.137453, -0.076463, 0.329, 0.350554, 0.121663, 0.12165, 0.119665, 0.108776, 0.107183, 0.114474, 0.088237, 0.102157, 0.098729, 0.10829, 0.117578, 0.103828]"
Nc1nc(N2CCNCC2)c2nc(-c3cccnc3)sc2n1,"[-0.679585, 0.612223, -0.567619, 0.317464, -0.078869, -0.061395, -0.011858, -0.441595, -0.00384, -0.053721, -0.033611, -0.327292, 0.137839, -0.001965, -0.06501, -0.142111, 0.088065, -0.334522, 0.061153, -0.020658, 0.18779, -0.539276, 0.34949, 0.349679, 0.070272, 0.079622, 0.083044, 0.067005, 0.249711, 0.054334, 0.070389, 0.068209, 0.090331, 0.122365, 0.123706, 0.090787, 0.089449]"
O=S(=O)(Oc1cccc2cccnc12)c1c(F)cccc1F,"[-0.543559, 1.239412, -0.539295, -0.354407, 0.209734, -0.180677, -0.072196, -0.151167, 0.044217, -0.083422, -0.151105, 0.115595, -0.318861, 0.099531, -0.363318, 0.342281, -0.129459, -0.24912, 0.00186, -0.248604, 0.345762, -0.133941, 0.141747, 0.113467, 0.115413, 0.121686, 0.122222, 0.07904, 0.15391, 0.121007, 0.152245]"
CC(=O)c1nccc(CCNC(=O)OC(C)(C)C)c1O,"[-0.476152, 0.527732, -0.460946, 0.015224, -0.342071, 0.068031, -0.179235, 0.025938, -0.206456, 0.039509, -0.484625, 0.728939, -0.614778, -0.353102, 0.450708, -0.438222, -0.437411, -0.423107, 0.19074, -0.461189, 0.155621, 0.156585, 0.14503, 0.084875, 0.122451, 0.105657, 0.089783, 0.076494, 0.077858, 0.315379, 0.121925, 0.127345, 0.127138, 0.127619, 0.120461, 0.126434, 0.121333, 0.122758, 0.119749, 0.385978]"
Nn1c(COc2cccc3ccccc23)nc2ccccc2c1=O,"[-0.522787, -0.017379, 0.326441, -0.029129, -0.206935, 0.220263, -0.259176, -0.068216, -0.189173, 0.083377, -0.14953, -0.096364, -0.104726, -0.118405, -0.032147, -0.444705, 0.227657, -0.161258, -0.063193, -0.104267, -0.079182, -0.133465, 0.454195, -0.54074, 0.297148, 0.295091, 0.095391, 0.095147, 0.122593, 0.105877, 0.109401, 0.110472, 0.103158, 0.106198, 0.104206, 0.127248, 0.108463, 0.112285, 0.116164]"
CC(=CC(=O)N(C)C)c1ccc(C(F)(F)F)cc1,"[-0.371029, 0.15632, -0.323147, 0.511072, -0.574258, -0.080083, -0.221457, -0.226787, 0.073344, -0.131024, -0.080353, -0.139037, 0.767818, -0.255438, -0.255264, -0.261508, -0.079424, -0.126919, 0.119704, 0.127613, 0.130705, 0.134417, 0.098593, 0.103213, 0.118769, 0.10122, 0.109841, 0.101493, 0.112881, 0.119555, 0.117301, 0.12187]"
O=C1C=C(OC2c3c(ccc(C#N)c3)OC(C)(C)C2O)CC1,"[-0.529397, 0.491703, -0.419957, 0.331138, -0.234533, 0.106758, -0.089514, 0.251527, -0.196726, -0.076775, 0.019573, 0.277279, -0.457708, -0.105269, -0.275479, 0.318072, -0.42991, -0.417563, 0.089861, -0.525207, -0.223445, -0.247764, 0.168599, 0.070991, 0.145785, 0.125529, 0.131073, 0.133948, 0.135704, 0.123999, 0.132295, 0.120891, 0.131014, 0.0825, 0.374151, 0.116816, 0.113281, 0.118653, 0.118108]"
O=C1c2c(nc(C)cc2)C(=O)C=C1NN1CCN(N)CC1,"[-0.426827, 0.390207, -0.108911, 0.132543, -0.373905, 0.34019, -0.414704, -0.196289, -0.028756, 0.405652, -0.464149, -0.360636, 0.138419, -0.252213, -0.054405, -0.079519, -0.073694, -0.091066, -0.563491, -0.072468, -0.085058, 0.134177, 0.134752, 0.135314, 0.131901, 0.11996, 0.138529, 0.213713, 0.073004, 0.088441, 0.084932, 0.078769, 0.286171, 0.285142, 0.071813, 0.090298, 0.082804, 0.089359]"
CC(C)c1nc(I)c2ccccn12,"[-0.362599, 0.059876, -0.360244, 0.238223, -0.437409, 0.03467, -0.073798, 0.079802, -0.141462, -0.088956, -0.156285, 0.00146, -0.015302, 0.114091, 0.114973, 0.102978, 0.082559, 0.113375, 0.114064, 0.102777, 0.126667, 0.115828, 0.127753, 0.10696]"
CCn1cc(C(=O)O)c(=O)c2cc(CO)sc12,"[-0.357588, 0.012496, 0.014508, 0.049284, -0.27092, 0.673142, -0.599857, -0.524878, 0.410319, -0.516876, -0.114182, -0.158026, -0.012769, 0.09479, -0.541261, 0.004964, 0.075988, 0.127133, 0.113701, 0.122237, 0.095019, 0.08801, 0.126645, 0.42296, 0.148706, 0.092244, 0.057156, 0.367056]"
s1nc2n(C)c(=O)n(CCCCCCC)c(=O)c2n1,"[0.365136, -0.432316, 0.289054, -0.152712, -0.197572, 0.583521, -0.530592, -0.247497, -0.009544, -0.155133, -0.118711, -0.129112, -0.12799, -0.078353, -0.325046, 0.489387, -0.475046, 0.023432, -0.302139, 0.120298, 0.133323, 0.119779, 0.092327, 0.087995, 0.08234, 0.079961, 0.071581, 0.071113, 0.067457, 0.068124, 0.065367, 0.065462, 0.061458, 0.060865, 0.096097, 0.092039, 0.095644]"
Cc1sc(Br)cc1C(C(=O)O)C(C)C,"[-0.356051, 0.042637, 0.020561, 0.004024, -0.06663, -0.210356, 0.019776, -0.174521, 0.676509, -0.538294, -0.558751, 0.123876, -0.367746, -0.36928, 0.127424, 0.134885, 0.124585, 0.141846, 0.100409, 0.419005, 0.049818, 0.105176, 0.108304, 0.113479, 0.10845, 0.109996, 0.110868]"
O=C1N(N)CC(=O)N2C(C)(C)c3[nH]c4c(cccc4)c3C[C@@H]12,"[-0.516917, 0.431045, -0.017005, -0.557638, -0.180668, 0.501249, -0.526511, -0.243774, 0.291633, -0.417158, -0.416706, 0.067398, -0.328529, 0.168647, -0.034183, -0.129377, -0.136005, -0.110968, -0.203429, -0.082637, -0.177522, 0.027079, 0.285111, 0.29203, 0.112776, 0.117734, 0.125617, 0.131807, 0.120284, 0.119032, 0.124496, 0.132665, 0.309918, 0.106655, 0.098858, 0.100833, 0.122042, 0.097075, 0.107104, 0.08794]"
CC1(C)CC1(NC(=O)OCc1ccccc1)C(=O)O,"[-0.388199, 0.2236, -0.381499, -0.312748, 0.056898, -0.509326, 0.719702, -0.578128, -0.326252, 0.038351, 0.064951, -0.148061, -0.093677, -0.101111, -0.094036, -0.140808, 0.608356, -0.535253, -0.520688, 0.117344, 0.113226, 0.125856, 0.128349, 0.11513, 0.114832, 0.142593, 0.143252, 0.323572, 0.080452, 0.082215, 0.109723, 0.105517, 0.104856, 0.105268, 0.112306, 0.393437]"
O=C(COc1ncnc2sc(-c3ccccc3)cc12)N1CCCC1,"[-0.550756, 0.477917, -0.070591, -0.197197, 0.421586, -0.479196, 0.273279, -0.417737, 0.185091, 0.025418, 0.015133, 0.069198, -0.136496, -0.089048, -0.09851, -0.089708, -0.130993, -0.174889, -0.120045, -0.175019, -0.017697, -0.136114, -0.14271, -0.010975, 0.100323, 0.103757, 0.084188, 0.108164, 0.108434, 0.106946, 0.106525, 0.113296, 0.144412, 0.064381, 0.065436, 0.078117, 0.084028, 0.078396, 0.084268, 0.061978, 0.077413]"
NCCSCCCSc1ncnc2[nH]cnc12,"[-0.709669, 0.07773, -0.180502, -0.182616, -0.139897, -0.11072, -0.13851, -0.108162, 0.197743, -0.430278, 0.262834, -0.449261, 0.325696, -0.30936, 0.224064, -0.42588, 0.021324, 0.28807, 0.275014, 0.064124, 0.064991, 0.096086, 0.119669, 0.100564, 0.098628, 0.09262, 0.087895, 0.107624, 0.101566, 0.090489, 0.357653, 0.130472]"
NC(=O)c1nccc(S(N)(=O)=O)c1OC1CC1,"[-0.688639, 0.585436, -0.556896, 0.030845, -0.309005, 0.091607, -0.113347, -0.150567, 1.244776, -0.785022, -0.58356, -0.577791, 0.216391, -0.256664, 0.160415, -0.251977, -0.277396, 0.364384, 0.337624, 0.101364, 0.12395, 0.36427, 0.36548, 0.069877, 0.115003, 0.136586, 0.122966, 0.119889]"
N#CCc1nn(-c2ccccc2C(F)(F)F)c(O)cc1=O,"[-0.479476, 0.344701, -0.209459, 0.118563, -0.22873, 0.026895, 0.158238, -0.152656, -0.054271, -0.082391, -0.075174, -0.194431, 0.776003, -0.244776, -0.251014, -0.252551, 0.41032, -0.472945, -0.433634, 0.39314, -0.51765, 0.154403, 0.152664, 0.136929, 0.120825, 0.118674, 0.12481, 0.43219, 0.180803]"
CCOC(=O)C(C)(CC)Nc1n[nH]c(=O)[nH]c1=O,"[-0.368306, 0.125434, -0.265824, 0.545978, -0.513041, 0.193765, -0.401449, -0.150282, -0.317524, -0.417022, 0.2026, -0.234479, -0.285917, 0.652992, -0.612066, -0.451003, 0.494188, -0.505731, 0.122207, 0.117027, 0.116526, 0.070939, 0.065126, 0.127877, 0.120043, 0.115505, 0.08801, 0.087422, 0.098305, 0.106631, 0.105789, 0.281528, 0.329284, 0.355467]"
O=C(O)CC(c1ccncc1)c1ccc(Cl)s1,"[-0.553088, 0.705661, -0.556233, -0.314485, -0.016346, 0.114444, -0.195844, 0.100868, -0.354218, 0.104336, -0.195318, -0.000753, -0.15738, -0.182776, 0.049767, -0.070405, 0.028404, 0.421658, 0.128406, 0.141422, 0.096911, 0.126473, 0.088448, 0.085715, 0.11895, 0.140782, 0.1446]"
c1csc(CCC2NCCc3c2sc2ncnn32)c1,"[-0.118256, -0.205781, 0.040448, 0.043197, -0.147705, -0.196827, 0.163331, -0.456935, 0.024274, -0.19007, 0.116117, -0.121661, 0.049965, 0.201721, -0.455195, 0.154972, -0.331438, 0.09001, -0.197333, 0.123625, 0.149594, 0.093175, 0.094115, 0.080686, 0.087503, 0.062799, 0.250253, 0.081989, 0.044097, 0.111337, 0.106586, 0.123294, 0.128114]"
O=C(O)c1nccc(Br)c1OC1CC1,"[-0.525148, 0.655327, -0.520694, 0.022482, -0.321261, 0.104497, -0.163951, 0.053364, -0.057749, 0.151781, -0.252373, 0.155421, -0.272235, -0.257093, 0.425681, 0.098536, 0.139891, 0.078615, 0.114963, 0.121198, 0.118872, 0.129875]"
Oc1ccccc1-c1ccnc(SC(F)F)n1,"[-0.482451, 0.304953, -0.259223, -0.049195, -0.140122, -0.085073, -0.103709, 0.299655, -0.237107, 0.160415, -0.401291, 0.36804, -0.133507, 0.42444, -0.202946, -0.200146, -0.417549, 0.402548, 0.131037, 0.108538, 0.110455, 0.109765, 0.135787, 0.096244, 0.060443]"
O=c1cc(O)[nH]c(=O)n1CCCN1CCOCC1,"[-0.545706, 0.566305, -0.560322, 0.533017, -0.498513, -0.464961, 0.646612, -0.580156, -0.252558, -0.001911, -0.192807, -0.03112, -0.222642, -0.065603, 0.044958, -0.307913, 0.04235, -0.073319, 0.183137, 0.438253, 0.353006, 0.090492, 0.086219, 0.082143, 0.080025, 0.066864, 0.071292, 0.070204, 0.057806, 0.072209, 0.04936, 0.063868, 0.047236, 0.061018, 0.091159]"
O=C(O)C[C@]12O[C@@H]3[C@@H](O)[C@@H](O)CCO[C@@H]3[C@H]1CN[C@@H]2C(=O)O,"[-0.560111, 0.716433, -0.556086, -0.375537, 0.278452, -0.344208, 0.073956, 0.107616, -0.554462, 0.212013, -0.576102, -0.235323, 0.066627, -0.307347, 0.140105, -0.147474, -0.008062, -0.427219, -0.060201, 0.644673, -0.529804, -0.546163, 0.419394, 0.137271, 0.144771, 0.058107, 0.047779, 0.370697, 0.031518, 0.368888, 0.106299, 0.089064, 0.071238, 0.049689, 0.046711, 0.108778, 0.07051, 0.083445, 0.255716, 0.107304, 0.421045]"
Cc1nn2c(NC(=O)Nc3ccccc3)csc2nc1=O,"[-0.39469, 0.179194, -0.229698, 0.028457, 0.304801, -0.459072, 0.692782, -0.535714, -0.46954, 0.248703, -0.201376, -0.077512, -0.128819, -0.077165, -0.214532, -0.359049, 0.10629, 0.266346, -0.483046, 0.484474, -0.512187, 0.146631, 0.146653, 0.133721, 0.311449, 0.329944, 0.128256, 0.108568, 0.104899, 0.104246, 0.120455, 0.196532]"
Cc1nc2c(C)c(C)c(N3CCNCC3)c(C)c2o1,"[-0.444576, 0.471817, -0.478776, 0.058325, 0.045629, -0.348088, 0.012144, -0.347418, 0.051014, -0.184799, -0.049898, -0.007897, -0.433846, -0.004414, -0.049511, -0.010223, -0.343797, 0.103598, -0.234581, 0.153512, 0.155706, 0.153549, 0.114993, 0.115285, 0.117999, 0.109951, 0.099905, 0.109384, 0.048232, 0.07759, 0.040867, 0.068431, 0.244907, 0.067451, 0.038973, 0.04825, 0.076736, 0.114434, 0.119533, 0.119608]"
Cc1ccc2c(Nc3cccc(F)c3)c(-c3nc(C)no3)cnc2n1,"[-0.411638, 0.354819, -0.205065, -0.054564, -0.115327, 0.242154, -0.36162, 0.248957, -0.208324, -0.03312, -0.251342, 0.324494, -0.164209, -0.322868, -0.190445, 0.375022, -0.501352, 0.404787, -0.41529, -0.29939, -0.090766, 0.133187, -0.413838, 0.358031, -0.436907, 0.132609, 0.133847, 0.134604, 0.132761, 0.112702, 0.299435, 0.123807, 0.11483, 0.140959, 0.160221, 0.151534, 0.148622, 0.150021, 0.098662]"
COc1cc(CC(C)(C#N)C#N)cc(OC)c1OC,"[-0.129939, -0.187501, 0.184705, -0.291642, 0.130732, -0.21588, 0.155416, -0.380496, 0.268506, -0.401551, 0.264501, -0.410321, -0.322501, 0.183252, -0.185257, -0.126945, 0.013362, -0.205524, -0.140936, 0.096197, 0.100113, 0.095093, 0.132733, 0.119334, 0.120716, 0.142636, 0.137813, 0.144383, 0.11795, 0.099157, 0.111257, 0.09719, 0.09149, 0.087008, 0.104951]"
Cc1ncoc1C1COc2oc(Br)cc21,"[-0.368975, 0.159745, -0.443399, 0.210455, -0.182112, 0.079873, -0.032727, 0.051621, -0.260585, 0.356487, -0.193302, 0.154362, -0.078351, -0.243478, -0.160667, 0.138614, 0.123383, 0.121818, 0.119624, 0.095619, 0.091881, 0.092489, 0.167624]"
COc1cc(C2Nc3ccccc3S2)cc(OC)c1OC,"[-0.130659, -0.19582, 0.188604, -0.293091, 0.065016, 0.130656, -0.410645, 0.195065, -0.209996, -0.100017, -0.14063, -0.132184, -0.026685, -0.107628, -0.288297, 0.18469, -0.195648, -0.127007, 0.001657, -0.217008, -0.138928, 0.099115, 0.089803, 0.102735, 0.13188, 0.074847, 0.291418, 0.120287, 0.101943, 0.104363, 0.117085, 0.126129, 0.097183, 0.102805, 0.088232, 0.096511, 0.095933, 0.108285]"
O=C1CC(=O)C(c2cccc(Br)c2)N1,"[-0.573065, 0.600217, -0.412359, 0.494742, -0.444209, 0.019484, 0.071742, -0.148179, -0.059032, -0.149502, 0.126445, -0.133725, -0.195771, -0.445241, 0.177159, 0.176356, 0.095582, 0.11433, 0.112896, 0.126547, 0.121397, 0.324185]"
Cc1ccc(-c2nc(C(=O)n3ncc(C#N)c3N)cs2)cc1,"[-0.380376, 0.173817, -0.156191, -0.116385, 0.016488, 0.16296, -0.347992, 0.074741, 0.491625, -0.468883, -0.046887, -0.295736, 0.035006, -0.218515, 0.305636, -0.479326, 0.380233, -0.612292, -0.197233, 0.094876, -0.095434, -0.16103, 0.123455, 0.121767, 0.120464, 0.116052, 0.106368, 0.140618, 0.359234, 0.354032, 0.170478, 0.113348, 0.115084]"
Cc1csc(N(C(N)=O)C(C)(C)CC(=O)O)n1,"[-0.383877, 0.282416, -0.313934, 0.036696, 0.284997, -0.330832, 0.720448, -0.713862, -0.590979, 0.37491, -0.427329, -0.42179, -0.380152, 0.720093, -0.558819, -0.563124, -0.433953, 0.128374, 0.127051, 0.128461, 0.171232, 0.329805, 0.358467, 0.112672, 0.138079, 0.128887, 0.114406, 0.12729, 0.126581, 0.153364, 0.137694, 0.416728]"
[O-][N+](=O)c1c(N2c3c(cccc3)CC2C)ncnc1N,"[-0.411823, 0.597628, -0.437045, -0.245646, 0.352935, -0.144835, 0.141353, 0.038592, -0.143391, -0.113456, -0.094159, -0.175162, -0.212057, 0.170316, -0.388232, -0.445569, 0.300102, -0.506024, 0.46603, -0.616468, 0.112392, 0.103448, 0.107865, 0.117477, 0.108067, 0.107588, 0.065825, 0.126277, 0.103702, 0.131258, 0.086166, 0.352226, 0.344623]"
ClC1=CC2C(S1)S(=O)(=O)NC(NC1(C)CC1)=N2,"[-0.049194, 0.073322, -0.225963, 0.193263, -0.233647, -0.013296, 1.224609, -0.563283, -0.55765, -0.602734, 0.545088, -0.480859, 0.338083, -0.413184, -0.295471, -0.277639, -0.527493, 0.162089, 0.070448, 0.150892, 0.351175, 0.293909, 0.112071, 0.123038, 0.112346, 0.120645, 0.119772, 0.124764, 0.124899]"
CSc1c(C)cc(S(C)(=O)=O)c2ccccc12,"[-0.346876, -0.069354, -0.024798, 0.141239, -0.380497, -0.128791, -0.147119, 1.148923, -0.528452, -0.601648, -0.60581, 0.064815, -0.150816, -0.082302, -0.083635, -0.136943, 0.039611, 0.130595, 0.131522, 0.150452, 0.125511, 0.124462, 0.121193, 0.12846, 0.176204, 0.193283, 0.181532, 0.112918, 0.111174, 0.111005, 0.094141]"
COC(=O)C(Cc1ccccc1)NC(=O)S(=O)(=O)O,"[-0.128735, -0.245714, 0.556635, -0.505705, 0.042815, -0.218878, 0.097151, -0.147304, -0.088773, -0.105792, -0.085758, -0.150498, -0.36863, 0.373785, -0.462561, 1.168, -0.547167, -0.549267, -0.60039, 0.116294, 0.106374, 0.111987, 0.112496, 0.111887, 0.110039, 0.102313, 0.107059, 0.105597, 0.102204, 0.103506, 0.304874, 0.472155]"
O=C(O)CCc1ccc(C#Cc2ncccc2[N+](=O)[O-])cc1,"[-0.537134, 0.699941, -0.568638, -0.299913, -0.149824, 0.121759, -0.153304, -0.109043, 0.105823, -0.043892, -0.16394, 0.263709, -0.343469, 0.127019, -0.135416, -0.059431, -0.021973, 0.588901, -0.367729, -0.407194, -0.104093, -0.155078, 0.421337, 0.129034, 0.122318, 0.096169, 0.095234, 0.117612, 0.116211, 0.102797, 0.134494, 0.141173, 0.118979, 0.117559]"
CC(C)(O)C#Cc1ccc(C(=O)NCC2OCCc3ccccc32)o1,"[-0.405112, 0.464534, -0.43476, -0.583212, -0.114836, -0.179002, 0.270645, -0.215048, -0.193496, 0.079026, 0.48418, -0.539252, -0.398969, -0.028736, 0.140363, -0.314083, 0.069117, -0.211899, 0.071999, -0.154477, -0.102008, -0.105012, -0.137492, -0.024961, -0.15479, 0.125755, 0.126367, 0.128667, 0.125675, 0.130979, 0.129131, 0.386498, 0.15665, 0.153031, 0.290854, 0.09023, 0.086822, 0.047752, 0.050029, 0.068725, 0.097243, 0.094787, 0.107799, 0.102038, 0.105872, 0.11238]"
S1(=O)(=O)N(CC(=O)OC)CC(=C)c2c1cccc2,"[1.124812, -0.561638, -0.581402, -0.29542, -0.151181, 0.607924, -0.516718, -0.249224, -0.125191, -0.067916, 0.081787, -0.341894, 0.062392, -0.134989, -0.07933, -0.084687, -0.069827, -0.12058, 0.10904, 0.121536, 0.104661, 0.113758, 0.104967, 0.10845, 0.07769, 0.145935, 0.141027, 0.126772, 0.115938, 0.114629, 0.118679]"
NC(=O)Cc1ccc(C(=O)c2cccs2)s1,"[-0.707899, 0.655385, -0.592719, -0.303894, 0.063077, -0.176472, -0.125844, -0.107882, 0.428757, -0.459002, -0.122484, -0.093719, -0.11267, -0.157524, 0.095808, 0.054398, 0.353408, 0.329937, 0.139812, 0.139078, 0.138966, 0.135232, 0.138141, 0.130525, 0.157586]"
Cc1sc2nc(CC(C)N)cn2c1-c1ccccn1,"[-0.346026, 0.029057, 0.004112, 0.214443, -0.489061, 0.193009, -0.232837, 0.265867, -0.382538, -0.729959, -0.205736, -0.016477, 0.014891, 0.213687, -0.175339, -0.031801, -0.147197, 0.100202, -0.35556, 0.132787, 0.133175, 0.124273, 0.103091, 0.096555, 0.013647, 0.1088, 0.098926, 0.106577, 0.284973, 0.282156, 0.137655, 0.12889, 0.116629, 0.121556, 0.087572]"
CC1(C)C(=O)N(CCF)c2cc(N)ccc2S1(=O)=O,"[-0.36905, -0.02097, -0.364986, 0.481941, -0.488315, -0.187154, -0.077499, 0.092071, -0.19512, 0.211425, -0.32787, 0.353692, -0.644678, -0.245188, -0.033348, -0.26108, 1.037677, -0.573727, -0.584949, 0.139406, 0.120228, 0.138227, 0.129175, 0.130222, 0.13442, 0.092091, 0.109379, 0.072526, 0.05701, 0.138451, 0.336667, 0.345584, 0.127224, 0.12652]"
SC12N(C(=O)C(S)(CO)N(C)C1=O)CCC2,"[-0.260957, 0.146773, -0.178301, 0.437166, -0.526384, 0.096227, -0.269574, 0.04853, -0.51156, -0.143677, -0.207393, 0.426491, -0.516444, 0.002724, -0.134572, -0.189305, 0.164033, 0.17389, 0.077034, 0.088034, 0.36379, 0.120838, 0.11067, 0.123758, 0.089259, 0.077338, 0.085296, 0.09329, 0.105142, 0.107883]"
CCN1CC2CCCC3(C1)C(=O)NC1(CCCCC1)N=C23,"[-0.352923, 0.019558, -0.179884, -0.056096, -0.055435, -0.140943, -0.125994, -0.145944, -0.057366, -0.050421, 0.536164, -0.594087, -0.481965, 0.386961, -0.209811, -0.113975, -0.121813, -0.112325, -0.213743, -0.453254, 0.251789, 0.108982, 0.106306, 0.107026, 0.065056, 0.038812, 0.070769, 0.046966, 0.076269, 0.074293, 0.077329, 0.064058, 0.070272, 0.088835, 0.08032, 0.078418, 0.051245, 0.302206, 0.093277, 0.088285, 0.070435, 0.067432, 0.064818, 0.06259, 0.074096, 0.061852, 0.090789, 0.09077]"
O=C(OC1COC1)c1cc(Br)ccc1F,"[-0.517019, 0.592579, -0.30114, 0.152765, 3.5e-05, -0.316669, -0.010515, -0.163633, -0.111, 0.091431, -0.123118, -0.078958, -0.20554, 0.305343, -0.137907, 0.070209, 0.086721, 0.077752, 0.085781, 0.082668, 0.134687, 0.131632, 0.153896]"
COc1cc(-c2nnc3n2NC=C(C(=O)O)S3)cc(OC)c1OC,"[-0.132237, -0.179564, 0.189101, -0.283698, 0.054446, 0.200203, -0.280972, -0.282329, 0.160317, 0.038941, -0.195515, 0.057961, -0.222744, 0.652199, -0.576501, -0.53043, 0.028379, -0.287886, 0.19094, -0.187263, -0.129306, 0.021645, -0.200362, -0.141293, 0.112849, 0.103971, 0.105164, 0.12938, 0.288324, 0.141658, 0.434436, 0.135276, 0.096263, 0.097646, 0.10149, 0.094723, 0.087832, 0.106958]"
CC(=O)NC1(C)C(C)(C)OC(C)(CO)C(C)(C)C1(C)O,"[-0.467425, 0.636283, -0.632358, -0.451005, 0.162429, -0.404617, 0.321947, -0.426181, -0.412602, -0.355715, 0.252851, -0.427163, 0.046216, -0.529288, 0.05752, -0.368521, -0.379358, 0.27882, -0.434254, -0.538102, 0.150672, 0.148549, 0.133689, 0.284122, 0.120784, 0.117898, 0.128251, 0.115459, 0.117172, 0.12708, 0.124437, 0.118276, 0.111916, 0.127617, 0.119123, 0.111935, 0.078558, 0.056329, 0.346479, 0.114465, 0.109602, 0.110181, 0.115373, 0.110974, 0.10728, 0.128785, 0.121665, 0.130653, 0.383197]"
COc1ccc(C2=C(C)NNC2=C2C=CC(=O)C=C2O)cc1,"[-0.132852, -0.216238, 0.265111, -0.211828, -0.119881, 0.058642, -0.15224, 0.245986, -0.395513, -0.256382, -0.229727, 0.194378, -0.176539, -0.06991, -0.276218, 0.464343, -0.592597, -0.448655, 0.334156, -0.493493, -0.099089, -0.23327, 0.110425, 0.096016, 0.098943, 0.128321, 0.110777, 0.141702, 0.138492, 0.141554, 0.293429, 0.290006, 0.092947, 0.116296, 0.143938, 0.405868, 0.112146, 0.120959]"
O=C(c1c(O)c(C=O)c(O)c(CC=C(C)C)c1O)/C(=C/O)C,"[-0.471053, 0.459981, -0.312803, 0.341424, -0.470312, -0.300316, 0.345153, -0.461292, 0.306821, -0.462939, -0.214213, -0.116896, -0.232015, 0.193591, -0.377259, -0.383354, 0.31281, -0.440757, -0.103284, 0.116697, -0.432515, -0.331135, 0.383683, 0.057303, 0.371277, 0.087883, 0.093913, 0.105651, 0.122571, 0.124524, 0.112402, 0.118236, 0.120015, 0.116512, 0.384946, 0.092754, 0.396302, 0.112616, 0.116813, 0.116267]"
Cc1c(CO)cnn1-c1cccc(Cl)c1Cl,"[-0.392172, 0.140582, -0.146503, 0.124585, -0.555538, -0.034446, -0.324663, 0.067628, 0.106639, -0.146696, -0.065392, -0.141057, 0.101593, -0.098953, 0.012106, -0.054272, 0.129964, 0.133282, 0.138146, 0.047759, 0.068714, 0.365673, 0.126994, 0.138691, 0.122336, 0.135]"
CCN(C)C(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,"[-0.357832, 0.024668, -0.192173, -0.242812, 0.025486, -0.373749, 0.517582, -0.548819, -0.375953, -0.052331, 0.170106, -0.385284, -0.028265, -0.246102, -0.143989, 0.172829, -0.190382, -0.084562, -0.125412, -0.086541, -0.180508, 0.411356, -0.544498, 0.102931, 0.1063, 0.108413, 0.047425, 0.068799, 0.099268, 0.110912, 0.081892, 0.056739, 0.121882, 0.115778, 0.120142, 0.311618, 0.148306, 0.139041, 0.147041, 0.112934, 0.130999, 0.122769, 0.121565, 0.114221, 0.109657, 0.113364, 0.125189]"
NS(=O)(=O)c1ccc(OC2CC2)cc1Br,"[-0.815659, 1.242685, -0.594468, -0.591639, -0.197628, -0.033153, -0.231081, 0.305613, -0.234767, 0.160682, -0.273787, -0.263158, -0.253567, 0.139071, -0.089941, 0.358356, 0.361221, 0.132548, 0.134212, 0.072666, 0.127341, 0.132998, 0.12238, 0.134594, 0.15448]"
CC(NC(=O)CC(C)(O)c1ccccc1)c1ccccc1-n1cccn1,"[-0.384114, 0.190059, -0.447306, 0.583794, -0.542158, -0.380031, 0.379887, -0.436633, -0.586223, 0.024169, -0.144475, -0.101446, -0.11193, -0.095555, -0.131723, -0.011751, -0.129714, -0.089993, -0.085084, -0.153108, 0.093074, 0.133116, -0.071779, -0.250353, -0.011964, -0.336908, 0.115244, 0.120748, 0.131802, 0.059571, 0.307887, 0.138152, 0.117626, 0.122597, 0.117269, 0.129269, 0.362993, 0.101614, 0.102573, 0.101744, 0.100346, 0.113384, 0.106677, 0.108822, 0.107657, 0.129678, 0.140436, 0.144124, 0.117938]"
CCC(=O)C=c1c(CC(=O)CC)nc2nnc(N)n12,"[-0.30814, -0.216653, 0.511371, -0.447027, -0.271144, 0.136871, 0.260305, -0.337314, 0.531855, -0.465544, -0.219784, -0.308083, -0.378725, 0.348965, -0.275509, -0.403175, 0.498151, -0.646196, -0.218844, 0.107856, 0.107514, 0.106344, 0.105912, 0.123104, 0.149647, 0.145297, 0.134921, 0.108375, 0.110716, 0.107175, 0.100548, 0.102393, 0.33903, 0.35979]"
O=C1OC(COCc2ccccc2)CC1OCc1ccccc1,"[-0.515328, 0.542967, -0.303325, 0.182301, -0.005545, -0.276747, 0.024695, 0.065064, -0.141405, -0.087696, -0.109549, -0.092993, -0.137476, -0.285771, 0.083518, -0.278267, 0.022304, 0.061158, -0.133598, -0.081803, -0.104853, -0.086845, -0.156078, 0.065576, 0.079222, 0.051349, 0.074446, 0.054479, 0.088656, 0.100205, 0.101589, 0.102901, 0.104825, 0.097647, 0.108174, 0.095554, 0.089582, 0.065795, 0.112386, 0.104525, 0.104041, 0.105451, 0.10887]"
CNC(=O)c1ccccc1S(=O)c1ccccc1C#N,"[-0.158502, -0.363378, 0.502842, -0.541663, -0.055956, -0.112987, -0.073236, -0.080808, -0.085914, -0.066207, 0.522186, -0.549662, -0.052325, -0.10136, -0.054904, -0.077383, -0.100407, 0.034367, 0.277487, -0.430815, 0.098351, 0.098656, 0.116729, 0.297377, 0.121561, 0.109832, 0.11697, 0.119605, 0.123118, 0.119282, 0.115421, 0.131722]"
CC(C)(C)OC(=O)N1CCn2c(cnc2Cl)C1,"[-0.437938, 0.456895, -0.438096, -0.426376, -0.357104, 0.671853, -0.584517, -0.241442, -0.039682, -0.041859, -0.076328, 0.081731, -0.094894, -0.446802, 0.287612, -0.086364, -0.049374, 0.122691, 0.128757, 0.127875, 0.121804, 0.128711, 0.125078, 0.123844, 0.122285, 0.12205, 0.079209, 0.108011, 0.097756, 0.093009, 0.130172, 0.082926, 0.108506]"
Cc1cc(C)n(CC(C)CNS(=O)(=O)N2CC(C)CC(C)C2)n1,"[-0.38078, 0.254469, -0.397032, 0.180611, -0.388774, 0.099971, -0.07969, 0.032319, -0.364182, 0.010013, -0.542223, 1.229716, -0.588569, -0.584356, -0.33173, -0.049644, 0.059802, -0.359882, -0.195926, 0.071746, -0.361794, -0.040027, -0.41633, 0.122445, 0.122419, 0.125467, 0.149356, 0.139255, 0.125505, 0.122304, 0.086069, 0.092362, 0.066006, 0.109554, 0.103938, 0.11039, 0.060736, 0.088019, 0.330177, 0.06933, 0.091328, 0.054258, 0.103577, 0.108515, 0.10384, 0.076074, 0.076725, 0.053298, 0.103737, 0.106098, 0.111284, 0.067388, 0.062837]"
NCCC(c1ccc2ccccc2n1)C(F)(F)F,"[-0.697864, 0.06395, -0.174141, -0.23755, 0.256361, -0.196725, -0.068975, 0.02502, -0.136017, -0.098249, -0.079889, -0.168052, 0.204224, -0.385496, 0.768528, -0.259556, -0.240818, -0.259674, 0.287798, 0.28165, 0.061153, 0.059797, 0.08258, 0.092487, 0.121585, 0.128323, 0.115512, 0.112033, 0.109216, 0.109851, 0.122936]"
[O-][N+](=O)c1cc(C=Nn2c(=O)cc(C)cc2C)ccc1,"[-0.390916, 0.584033, -0.389334, 0.055412, -0.151588, 0.071665, 0.051451, -0.196471, -0.00402, 0.477945, -0.553535, -0.364008, 0.246831, -0.377106, -0.331863, 0.255351, -0.40738, -0.086783, -0.078738, -0.11, 0.137013, 0.119513, 0.1443, 0.12925, 0.12871, 0.125674, 0.132906, 0.136965, 0.132611, 0.141126, 0.115652, 0.123038, 0.132297]"
O=C(O)C1CCc2oc(Cc3cccnc3)nc2C1,"[-0.521125, 0.661711, -0.566326, -0.135267, -0.132238, -0.182326, 0.129974, -0.225044, 0.396735, -0.264873, 0.07235, -0.091134, -0.140864, 0.083531, -0.341781, 0.027659, -0.475938, 0.09871, -0.182078, 0.41958, 0.094656, 0.094443, 0.086087, 0.110653, 0.096328, 0.128352, 0.13348, 0.115269, 0.121341, 0.084548, 0.092024, 0.102442, 0.109122]"
CN1Cc2nc3ccccc3c(-c3ccccc3)c2C1=O,"[-0.210298, -0.101325, -0.112039, 0.243413, -0.411912, 0.213546, -0.167887, -0.072915, -0.095043, -0.117902, -0.021153, 0.083285, 0.069007, -0.134445, -0.088616, -0.104124, -0.090981, -0.131675, -0.18148, 0.467737, -0.554971, 0.10371, 0.104043, 0.121339, 0.106375, 0.107871, 0.120987, 0.109623, 0.110233, 0.102207, 0.111556, 0.103105, 0.103819, 0.105216, 0.109696]"
COc1cc2ccccc2c(C(N)C(=O)O)c1OC,"[-0.133764, -0.228018, 0.160275, -0.250126, 0.079827, -0.142885, -0.103287, -0.09586, -0.14744, 0.026967, -0.096187, 0.044707, -0.676143, 0.649036, -0.539613, -0.544916, 0.108925, -0.22135, -0.131064, 0.09112, 0.091164, 0.105134, 0.135141, 0.110163, 0.106123, 0.107723, 0.105723, 0.099179, 0.278292, 0.296413, 0.423915, 0.090026, 0.106758, 0.094044]"
CC(C)(C)N1C(=N)[C@H](c2cccnc2)N=C1C1CC1,"[-0.416265, 0.384141, -0.41342, -0.409744, -0.249091, 0.388615, -0.672785, 0.020818, 0.029717, -0.075151, -0.143041, 0.086127, -0.339778, 0.034495, -0.496266, 0.356103, -0.089101, -0.214981, -0.2119, 0.119639, 0.1235, 0.111674, 0.123597, 0.111128, 0.119426, 0.117129, 0.114845, 0.112, 0.300179, 0.099404, 0.112934, 0.119708, 0.084042, 0.087296, 0.106153, 0.11837, 0.11537, 0.11722, 0.117895]"
CN(CC#CCNS(=O)(=O)Cc1ccccc1)Cc1ccccc1,"[-0.225764, -0.148441, 0.014841, -0.105398, -0.137289, 0.099354, -0.545004, 1.201561, -0.600261, -0.584407, -0.352514, 0.108155, -0.145663, -0.095633, -0.097767, -0.084077, -0.134622, -0.076939, 0.08107, -0.155872, -0.095496, -0.10967, -0.09541, -0.140465, 0.075318, 0.095559, 0.097809, 0.069035, 0.089699, 0.090697, 0.083036, 0.31812, 0.161597, 0.154855, 0.115576, 0.106734, 0.104926, 0.104518, 0.106573, 0.084546, 0.053805, 0.104852, 0.101928, 0.099524, 0.10293, 0.104073]"
O(c1nc(/C(O)=C(\O)c2nc(OC)ccc2)ccc1)C,"[-0.220597, 0.42143, -0.456251, 0.199865, 0.064553, -0.468646, 0.125597, -0.471857, 0.214198, -0.441878, 0.418354, -0.2351, -0.127674, -0.271857, -0.018781, -0.209417, -0.231531, 0.00489, -0.287342, -0.133299, 0.376308, 0.378887, 0.097426, 0.098269, 0.105504, 0.140429, 0.112044, 0.124088, 0.124347, 0.119101, 0.132913, 0.114612, 0.100873, 0.100544]"
Cc1ccc(OS(=O)(=O)c2c(C)noc2C)c2c1C(C)CC2=O,"[-0.369719, 0.093154, -0.098461, -0.218994, 0.289445, -0.369339, 1.250983, -0.552069, -0.559582, -0.389889, 0.299763, -0.398509, -0.275136, -0.062509, 0.387525, -0.44416, -0.198059, 0.026655, 0.058256, -0.358607, -0.306603, 0.481647, -0.476088, 0.121056, 0.117791, 0.120908, 0.116814, 0.135011, 0.149953, 0.148996, 0.146904, 0.159727, 0.170804, 0.161182, 0.062878, 0.106026, 0.110249, 0.111885, 0.124097, 0.126014]"
N#CCCc1c(C(F)(F)F)nc(C2CC2)[nH]c1=O,"[-0.482986, 0.341198, -0.159293, -0.139413, -0.093686, 0.042921, 0.736321, -0.241106, -0.234695, -0.237991, -0.443902, 0.4303, -0.107723, -0.214742, -0.214984, -0.388788, 0.531124, -0.547724, 0.132435, 0.129096, 0.097833, 0.111268, 0.12206, 0.120908, 0.132906, 0.120898, 0.132548, 0.325219]"
Cc1csc(C(=O)N2CCC(c3cc(=O)cc(C)[nH]3)CC2)c1,"[-0.362915, 0.160388, -0.265239, 0.08436, -0.10749, 0.479851, -0.542742, -0.17401, -0.018013, -0.173746, -0.028046, 0.242104, -0.372755, 0.472282, -0.587527, -0.379581, 0.317669, -0.410145, -0.331426, -0.167589, -0.031054, -0.190625, 0.120941, 0.121922, 0.120441, 0.15804, 0.07583, 0.090025, 0.090293, 0.087999, 0.063508, 0.139932, 0.142364, 0.133875, 0.141752, 0.133805, 0.30635, 0.09377, 0.083088, 0.077149, 0.068032, 0.137131]"
Cn1ncc2c1NC(=O)CC2c1cc(Cl)cc2c1OCOC2,"[-0.237912, 0.131515, -0.364347, -0.045441, -0.157731, 0.191759, -0.437755, 0.609423, -0.563041, -0.296138, 0.032814, 0.005292, -0.200383, 0.139801, -0.145236, -0.199638, -0.038448, 0.15824, -0.273069, 0.211041, -0.296903, 0.045562, 0.114232, 0.139908, 0.116935, 0.12563, 0.336678, 0.130866, 0.131023, 0.078492, 0.12294, 0.133786, 0.086107, 0.053454, 0.065655, 0.094891]"
COc1cc(N)c2ccnc(NC(C)C(=O)O)c2c1OC,"[-0.131877, -0.196035, 0.166686, -0.340939, 0.2697, -0.664772, 0.002528, -0.248215, 0.074138, -0.438848, 0.374686, -0.407685, 0.074293, -0.375579, 0.6468, -0.544862, -0.550449, -0.134949, 0.052641, -0.21622, -0.13643, 0.097335, 0.090445, 0.101219, 0.14222, 0.339798, 0.314066, 0.112301, 0.08061, 0.269175, 0.088259, 0.122433, 0.121587, 0.129406, 0.421012, 0.093346, 0.093445, 0.10873]"
NC(Cc1ccccc1)C(O)c1cccc(Cl)c1Cl,"[-0.70657, 0.136259, -0.215949, 0.104456, -0.15137, -0.094935, -0.104086, -0.097744, -0.153459, 0.154667, -0.552588, -0.008386, -0.127228, -0.074324, -0.14422, 0.098267, -0.10385, 0.045583, -0.073656, 0.282479, 0.283773, 0.043674, 0.088656, 0.096012, 0.09649, 0.097496, 0.097227, 0.100317, 0.106756, 0.061807, 0.357459, 0.111595, 0.11383, 0.131561]"
Cc1ccc(S(=O)Cc2ccsc2C#N)cc1,"[-0.379871, 0.171882, -0.153927, -0.093986, -0.055599, 0.539523, -0.588563, -0.2906, 0.110496, -0.156134, -0.146708, 0.130451, -0.106031, 0.287727, -0.430782, -0.113427, -0.151011, 0.124195, 0.120317, 0.120879, 0.115836, 0.117026, 0.150365, 0.134891, 0.149223, 0.165319, 0.111924, 0.116585]"
S(=O)(=O)(C1=C(N)C(=O)c2c(nccc2)C1=O)C,"[1.191844, -0.590647, -0.625877, -0.402412, 0.258232, -0.552956, 0.384977, -0.406221, -0.102354, 0.136591, -0.317456, 0.126313, -0.131547, -0.018653, 0.39642, -0.438141, -0.526216, 0.348061, 0.358991, 0.098029, 0.132314, 0.1233, 0.185637, 0.182141, 0.18963]"
O=C(c1c(O)c2c(c3c1CC(OCC)O3)cccc2)C,"[-0.487964, 0.541343, -0.202731, 0.24581, -0.465291, -0.060827, 0.009991, 0.137752, -0.00158, -0.254269, 0.36127, -0.325901, 0.120685, -0.363261, -0.306335, -0.119758, -0.090778, -0.095685, -0.12748, -0.463618, 0.391101, 0.116112, 0.126766, 0.029269, 0.049569, 0.045177, 0.113971, 0.111726, 0.110753, 0.116229, 0.110275, 0.110146, 0.098594, 0.130642, 0.149738, 0.138557]"
CC(C)N(CCC(C(N)=O)c1ccccn1)C(C)C,"[-0.382521, 0.212389, -0.387549, -0.285401, -0.041008, -0.169503, -0.175437, 0.616424, -0.690994, -0.598701, 0.24977, -0.186401, -0.035777, -0.162469, 0.092633, -0.41299, 0.217266, -0.398142, -0.385052, 0.109144, 0.102256, 0.108434, 0.019251, 0.110362, 0.105308, 0.113883, 0.068152, 0.060723, 0.087902, 0.083216, 0.099951, 0.353042, 0.356462, 0.128068, 0.120328, 0.124074, 0.091652, 0.042675, 0.116496, 0.110048, 0.107198, 0.104118, 0.098596, 0.102129]"
s1c(NN=Nc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)nnc1,"[0.049761, 0.245503, -0.194747, 0.065255, -0.303231, 0.412921, -0.404905, -0.076088, 0.476601, -0.513008, -0.190808, -0.20103, 0.566995, -0.560323, -0.133423, -0.203201, 0.261116, -0.363967, -0.292329, -0.170001, -0.032093, 0.321851, 0.12919, 0.116232, 0.11526, 0.141829, 0.116367, 0.116112, 0.344101, 0.160061]"
O=C(ON=Cc1c(F)cccc1F)N1CCOCC1,"[-0.566808, 0.634453, -0.211953, -0.121145, 0.087258, -0.186606, 0.289155, -0.144672, -0.25486, -0.021545, -0.250724, 0.294261, -0.1424, -0.212494, -0.060255, 0.04661, -0.304014, 0.043485, -0.061575, 0.112494, 0.147689, 0.12013, 0.147793, 0.111163, 0.077614, 0.069104, 0.058435, 0.051206, 0.08525, 0.081201, 0.081752]"
Brc1cccc(CNc2ncco2)c1,"[-0.139556, 0.12495, -0.145902, -0.067688, -0.147621, 0.093847, -0.009136, -0.423793, 0.525213, -0.52275, -0.04197, -0.062849, -0.208425, -0.196805, 0.126065, 0.115242, 0.118189, 0.087913, 0.074492, 0.308644, 0.131834, 0.130162, 0.129944]"
Nc1ncc(-c2ccc(Br)cc2)nn1,"[-0.654279, 0.549472, -0.424049, 0.091784, 0.072292, 0.034572, -0.101548, -0.13209, 0.115598, -0.143786, -0.134904, -0.117602, -0.129036, -0.328936, 0.358787, 0.361829, 0.103833, 0.111248, 0.126772, 0.125776, 0.114268]"
Cc1oncc1C(=O)N1CC2CC1(C(=O)NCc1ccco1)C2,"[-0.416674, 0.302222, -0.078697, -0.223037, 0.018135, -0.232476, 0.51805, -0.51483, -0.239631, -0.061488, 0.009393, -0.253649, 0.119938, 0.512075, -0.570238, -0.396193, -0.046657, 0.190566, -0.261998, -0.199968, 0.008726, -0.166862, -0.22931, 0.151275, 0.145916, 0.154304, 0.150373, 0.088832, 0.078394, 0.090858, 0.102881, 0.108341, 0.311251, 0.097768, 0.100911, 0.151785, 0.140392, 0.114383, 0.105198, 0.119739]"
O=S(=O)(c1ccc(F)cc1)N1CCC2(CC1)OCc1ccncc12,"[-0.568197, 1.107413, -0.569944, -0.130378, -0.049361, -0.222269, 0.322046, -0.159497, -0.2216, -0.048377, -0.314869, 0.004293, -0.235944, 0.272236, -0.237955, 0.003689, -0.327382, 0.022726, 0.079213, -0.190464, 0.095706, -0.352528, 0.062237, -0.074113, 0.128113, 0.151441, 0.151435, 0.126605, 0.066177, 0.088276, 0.094479, 0.106906, 0.106248, 0.095985, 0.068659, 0.085548, 0.07982, 0.079856, 0.127541, 0.084287, 0.091945]"
O=C1N(C)N=C(/C=C/c2ccc(-n3cncc3)cc2)C(C)C1,"[-0.54968, 0.49539, 0.022441, -0.241963, -0.312791, 0.192431, -0.154001, -0.119332, 0.081964, -0.114446, -0.180411, 0.169436, 0.001008, 0.091714, -0.401058, -0.036227, -0.128591, -0.177954, -0.119034, 0.029287, -0.356182, -0.284886, 0.111217, 0.120143, 0.118971, 0.115708, 0.110019, 0.114567, 0.12663, 0.115209, 0.121642, 0.131862, 0.125255, 0.116259, 0.077556, 0.113601, 0.113829, 0.10566, 0.128528, 0.126228]"
COc1cccc(C(O)c2c(C)nn(C)c2Cl)c1Cl,"[-0.128759, -0.204173, 0.20586, -0.234872, -0.067287, -0.167644, -0.017219, 0.230591, -0.544689, -0.230621, 0.216519, -0.376246, -0.390211, 0.165272, -0.243836, 0.083759, -0.058471, -0.014067, -0.08199, 0.111489, 0.099482, 0.09941, 0.122654, 0.108734, 0.107459, 0.075277, 0.370413, 0.129414, 0.122731, 0.134605, 0.1172, 0.117717, 0.141496]"
CN(Cc1onc(-c2ccncc2)c1C(=O)O)c1ccccc1,"[-0.223274, -0.200995, -0.115319, 0.270878, -0.059607, -0.261392, 0.178522, 0.088954, -0.173807, 0.101588, -0.368843, 0.09616, -0.151227, -0.278702, 0.693321, -0.5642, -0.53579, 0.158602, -0.169915, -0.089256, -0.113994, -0.085764, -0.172307, 0.10732, 0.110134, 0.088576, 0.121877, 0.098745, 0.13335, 0.0938, 0.094143, 0.134126, 0.434514, 0.121956, 0.109197, 0.10849, 0.107527, 0.112614]"
S(=O)(=O)(c1c(Oc2cnccc2)ccc(C(=O)N=C(N)N)c1C)C,"[1.182307, -0.614255, -0.607228, -0.273081, 0.265673, -0.239724, 0.212108, -0.014713, -0.317919, 0.070301, -0.117536, -0.155931, -0.221592, -0.052847, -0.107129, 0.59026, -0.572988, -0.703895, 0.712749, -0.697651, -0.695129, 0.186042, -0.391468, -0.51829, 0.117723, 0.087908, 0.124879, 0.141567, 0.132203, 0.118124, 0.357348, 0.356186, 0.353265, 0.351926, 0.1315, 0.141494, 0.125986, 0.177899, 0.176478, 0.18745]"
Cc1cc2c(=O)c3ccc(Cl)cc3[nH]c2c(C(N)=O)c1C,"[-0.365012, 0.079976, -0.129909, -0.127162, 0.390792, -0.518698, -0.137692, -0.043055, -0.19836, 0.189722, -0.129478, -0.270166, 0.247853, -0.330753, 0.208161, -0.222752, 0.615959, -0.678716, -0.587076, 0.121621, -0.377952, 0.117547, 0.124236, 0.11554, 0.118333, 0.116507, 0.135744, 0.148589, 0.310066, 0.348541, 0.352685, 0.124449, 0.129425, 0.121035]"
CC1CCCN(C(=O)Nc2ccc(C(N)=O)c(F)c2)C1CO,"[-0.362045, 0.035635, -0.155856, -0.138735, -0.014671, -0.244571, 0.614284, -0.581755, -0.449002, 0.297627, -0.234667, -0.065853, -0.204424, 0.622167, -0.708378, -0.592682, 0.31386, -0.142625, -0.330456, 0.050372, 0.069497, -0.558471, 0.110157, 0.103519, 0.111079, 0.056875, 0.075327, 0.078181, 0.08524, 0.074296, 0.063716, 0.074136, 0.30107, 0.125548, 0.111228, 0.3425, 0.359306, 0.16734, 0.071786, 0.068036, 0.045534, 0.355875]"
NCC1C=CCCN1C(c1ccccc1)c1ccccc1,"[-0.665275, 0.032696, 0.107243, -0.182937, -0.105272, -0.136431, -0.02671, -0.228667, 0.02972, 0.055689, -0.128975, -0.100635, -0.106192, -0.100702, -0.141866, 0.059325, -0.140601, -0.10202, -0.115081, -0.095706, -0.140987, 0.277679, 0.286561, 0.07153, 0.034842, 0.042574, 0.102673, 0.091288, 0.082507, 0.084654, 0.043187, 0.063987, 0.069221, 0.097395, 0.100743, 0.097004, 0.101416, 0.087915, 0.099039, 0.101485, 0.097965, 0.099561, 0.10016]"
Nn1ncn2c(SCC(=O)Nc3nncs3)nnc12,"[-0.552861, 0.121818, -0.301335, 0.148909, -0.117431, 0.190559, -0.007533, -0.288045, 0.598273, -0.488286, -0.407797, 0.301009, -0.306022, -0.172609, -0.040232, 0.055033, -0.273308, -0.313384, 0.28539, 0.303251, 0.303851, 0.153412, 0.151387, 0.159425, 0.339006, 0.15752]"
S(C(=NC(C)C)NC#N)CC(=O)Nc1c(OC)cccc1,"[-0.090549, 0.309156, -0.371379, 0.261235, -0.380804, -0.377511, -0.397378, 0.447593, -0.508045, -0.289473, 0.57518, -0.52477, -0.405697, 0.139909, 0.164955, -0.198994, -0.125464, -0.234621, -0.088677, -0.12223, -0.177162, 0.021309, 0.112697, 0.119124, 0.116178, 0.115478, 0.106012, 0.114201, 0.34256, 0.165923, 0.136781, 0.280181, 0.095586, 0.109965, 0.097062, 0.123299, 0.103442, 0.106205, 0.128722]"
COc1ccc(CNC2N=c3ccccc3=N2)cc1OC,"[-0.134671, -0.189927, 0.135994, -0.22083, -0.151896, 0.075973, -0.016975, -0.443879, 0.352873, -0.438141, 0.214363, -0.15586, -0.061378, -0.059199, -0.15477, 0.213632, -0.430822, -0.25923, 0.155807, -0.203356, -0.126347, 0.108111, 0.097943, 0.096168, 0.121109, 0.109078, 0.073644, 0.055482, 0.264313, 0.085542, 0.125745, 0.115139, 0.11593, 0.125968, 0.130694, 0.090135, 0.090285, 0.093352]"
O=C(O)c1cnc(-c2ccccc2)nc1Sc1ccc(Cl)cc1,"[-0.54254, 0.664198, -0.544357, -0.181562, 0.158317, -0.375781, 0.387269, -0.011426, -0.097989, -0.097113, -0.072302, -0.09739, -0.097359, -0.389913, 0.260066, -0.126397, 0.068039, -0.097706, -0.155703, 0.16595, -0.140393, -0.158647, -0.098151, 0.427052, 0.104814, 0.10734, 0.109632, 0.103841, 0.109148, 0.10343, 0.117428, 0.132199, 0.135698, 0.130308]"
O=C(O)c1ccc(O)cc1I,"[-0.551111, 0.668869, -0.542973, -0.122219, -0.067746, -0.214842, 0.354532, -0.486513, -0.281463, 0.076281, -0.071889, 0.424478, 0.127009, 0.141653, 0.404716, 0.141219]"
COc1ccc(F)c(C(O)C(C)C)c1Br,"[-0.122516, -0.203079, 0.202177, -0.201688, -0.203792, 0.234488, -0.156156, -0.108894, 0.208692, -0.560175, 0.050031, -0.35933, -0.359046, -0.017202, -0.086347, 0.111302, 0.096229, 0.097784, 0.131, 0.145355, 0.059129, 0.356491, 0.045967, 0.100847, 0.107706, 0.111929, 0.107286, 0.103707, 0.108105]"
O=C(N(OC)C)c1n([C@@H](c2ccccc2)C)cnc1,"[-0.485616, 0.424338, -0.033624, -0.170079, -0.162426, -0.257061, -0.065663, -0.009595, 0.116418, 0.038545, -0.144938, -0.087945, -0.102189, -0.091016, -0.136967, -0.388036, 0.113025, -0.400532, -0.029127, 0.092738, 0.097699, 0.114839, 0.114297, 0.115606, 0.115611, 0.080187, 0.111685, 0.106191, 0.105832, 0.106431, 0.10496, 0.117317, 0.126975, 0.127111, 0.1116, 0.123407]"
N#Cc1csc(CNc2cccc(Br)c2CO)c1,"[-0.449483, 0.2887, 0.046632, -0.198675, 0.111, 0.007804, -0.016273, -0.423415, 0.187427, -0.1944, -0.057998, -0.161538, 0.08415, -0.126765, -0.086274, 0.097132, -0.533115, -0.1939, 0.170109, 0.097032, 0.094164, 0.265534, 0.115187, 0.112389, 0.121194, 0.071329, 0.055056, 0.372471, 0.144526]"
C=CCN1C(=O)CCC[C@]12CCCN(c1cccnc1)C2,"[-0.33158, -0.041672, -0.018388, -0.209886, 0.514864, -0.600134, -0.247517, -0.097057, -0.210543, 0.212453, -0.198623, -0.138045, -0.023372, -0.148921, 0.137002, -0.168489, -0.12798, 0.041518, -0.33325, -0.009853, -0.105803, 0.132694, 0.130909, 0.096195, 0.096312, 0.080932, 0.112557, 0.113316, 0.079935, 0.064217, 0.091587, 0.088939, 0.083577, 0.084933, 0.076356, 0.085047, 0.0521, 0.080025, 0.112552, 0.117168, 0.081531, 0.089975, 0.068122, 0.086299]"
COC(=O)C12CC3(C)CC(C)(C1)CC(C(=O)OC)(C3)C2,"[-0.125546, -0.248561, 0.570297, -0.533766, 0.025714, -0.222849, 0.200973, -0.385184, -0.235904, 0.200059, -0.385443, -0.225365, -0.222122, 0.029333, 0.566555, -0.530417, -0.251972, -0.122227, -0.222935, -0.215095, 0.101739, 0.10264, 0.108884, 0.089915, 0.087592, 0.107885, 0.10774, 0.107599, 0.083408, 0.08424, 0.108192, 0.106401, 0.109018, 0.087104, 0.088625, 0.086781, 0.090184, 0.101657, 0.101328, 0.108102, 0.090917, 0.088123, 0.090816, 0.095564]"
COC1=CC2OC3OC(=O)CC3C2C(OCc2ccccc2)=C1,"[-0.124292, -0.208442, 0.289235, -0.416419, 0.227665, -0.332014, 0.324708, -0.346113, 0.636612, -0.512741, -0.312376, -0.073847, -0.143914, 0.269154, -0.199063, 0.025665, 0.068108, -0.153189, -0.089104, -0.106835, -0.090921, -0.141967, -0.413041, 0.107051, 0.094277, 0.094723, 0.137514, 0.037817, 0.036386, 0.145447, 0.140524, 0.09911, 0.098108, 0.08057, 0.081944, 0.107898, 0.103019, 0.103489, 0.104528, 0.106338, 0.14439]"
Cc1cc(-n2nc(C3CC3)nc2-c2ncc(F)cc2F)ccn1,"[-0.40991, 0.336787, -0.266935, 0.201595, 0.074311, -0.376281, 0.329374, -0.080338, -0.214159, -0.215931, -0.469455, 0.230942, 0.020623, -0.251927, -0.059403, 0.293778, -0.138442, -0.301727, 0.273264, -0.123145, -0.223634, 0.115236, -0.396518, 0.131469, 0.132995, 0.12869, 0.142452, 0.108351, 0.118791, 0.116357, 0.118861, 0.116624, 0.129652, 0.190035, 0.129488, 0.088129]"
O=C(OCC#Cc1c(=O)c2c(oc1)cc(OC)cc2)CC(C)C,"[-0.532491, 0.634535, -0.30905, 0.110186, -0.119211, -0.097968, -0.081086, 0.405942, -0.492199, -0.1747, 0.262172, -0.14333, 0.109368, -0.329584, 0.302489, -0.19951, -0.138624, -0.251008, -0.026945, -0.326035, 0.145847, -0.365114, -0.365173, 0.094114, 0.108992, 0.12616, 0.163385, 0.102402, 0.102416, 0.114495, 0.130387, 0.118884, 0.120049, 0.128802, 0.047005, 0.10346, 0.106767, 0.103704, 0.101878, 0.104414, 0.104176]"
Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1N,"[-0.642516, 0.21727, -0.177133, -0.132673, -0.065225, 0.301129, -0.479187, -0.255149, -0.080816, 1.277845, -0.613796, -0.59607, -0.623284, -0.163382, 0.019065, 0.098529, -0.656002, 0.316303, 0.322452, 0.123796, 0.102359, 0.391045, 0.144226, 0.462682, 0.110507, 0.298205, 0.299819]"
CCC(=O)N1CC2=C(C1)C1CN(CC3CC3)S(=O)(=O)C1CC2,"[-0.307712, -0.208911, 0.520314, -0.559819, -0.202526, -0.062236, 0.017696, -0.013624, -0.046557, -0.034475, -0.052188, -0.325964, -0.022176, -0.015475, -0.238738, -0.248195, 1.13159, -0.579265, -0.583963, -0.167066, -0.12387, -0.143966, 0.105388, 0.105502, 0.101853, 0.103662, 0.102661, 0.074304, 0.079047, 0.085802, 0.079416, 0.085477, 0.074033, 0.097291, 0.064252, 0.080286, 0.086739, 0.11546, 0.113178, 0.11166, 0.110922, 0.119685, 0.090686, 0.093368, 0.097168, 0.089288]"
Cn1ccnc(Oc2cccc(Br)c2)c1=O,"[-0.22701, -0.007885, -0.058942, -0.029607, -0.349682, 0.287746, -0.220365, 0.278559, -0.204848, -0.050893, -0.164195, 0.137376, -0.130062, -0.247274, 0.37063, -0.524035, 0.121017, 0.134354, 0.121667, 0.122934, 0.110979, 0.141313, 0.115639, 0.125144, 0.14744]"
Cc1nnc(SCc2nc3ccccc3c3ccccc23)n1N,"[-0.411638, 0.296525, -0.346302, -0.308108, 0.142142, -0.077471, -0.203104, 0.258877, -0.373534, 0.19089, -0.162111, -0.087834, -0.096019, -0.133669, -0.01141, 0.053889, -0.135746, -0.076261, -0.094174, -0.113046, -0.030869, 0.064486, -0.524716, 0.138129, 0.152949, 0.135675, 0.130226, 0.13125, 0.121164, 0.10962, 0.108662, 0.109384, 0.112277, 0.111126, 0.112823, 0.114183, 0.295684, 0.296049]"
Cc1nn(C)c(Cl)c1C(=O)c1ccccc1O,"[-0.388051, 0.267241, -0.381289, 0.166668, -0.247891, 0.133545, -0.04576, -0.27184, 0.477561, -0.47218, -0.156557, -0.087299, -0.142439, -0.055067, -0.257721, 0.302545, -0.49289, 0.130821, 0.134216, 0.134081, 0.143522, 0.122372, 0.121915, 0.115626, 0.107853, 0.10698, 0.130145, 0.40389]"
O=C(OCC=C)c1c(C)nc2n(CCC#C)ncc2c1N,"[-0.553035, 0.588744, -0.268001, 0.077937, -0.062611, -0.338056, -0.342962, 0.358817, -0.408089, -0.471585, 0.254429, 0.086717, -0.033514, -0.133244, 0.050954, -0.415786, -0.307377, -0.020378, -0.203602, 0.346458, -0.605276, 0.078148, 0.078006, 0.105688, 0.138763, 0.137166, 0.119563, 0.130361, 0.130792, 0.09119, 0.104961, 0.11263, 0.118286, 0.251381, 0.123665, 0.347064, 0.331797]"
CC1(N)COC(c2ccc(Cl)c(Cl)c2)OC1,"[-0.399279, 0.274954, -0.737019, -0.029562, -0.310719, 0.310596, 0.029489, -0.111064, -0.138947, 0.090333, -0.111659, 0.09485, -0.107157, -0.173539, -0.315155, -0.006434, 0.122981, 0.118493, 0.113859, 0.289864, 0.296911, 0.08564, 0.054042, 0.024629, 0.119631, 0.131968, 0.138619, 0.058132, 0.085544]"
CC1CCCCC1N(C)c1ncc(CO)cc1Cl,"[-0.365737, 0.038769, -0.155247, -0.114003, -0.108803, -0.176979, 0.094685, -0.242302, -0.219866, 0.256571, -0.367687, 0.034678, 0.040604, 0.087568, -0.535562, -0.145137, 0.036831, -0.079038, 0.100736, 0.100348, 0.1027, 0.052588, 0.070137, 0.067429, 0.059152, 0.06151, 0.066053, 0.061021, 0.085707, 0.068189, 0.021466, 0.112358, 0.101192, 0.072098, 0.093154, 0.057111, 0.058736, 0.376239, 0.132731]"
Clc1nc2n([C@@H]3O[C@H](COC4CC4)[C@@H](O)[C@H]3O)cnc2c(N)n1,"[-0.127361, 0.464506, -0.502534, 0.293033, -0.15151, 0.229979, -0.333782, 0.131523, -0.006542, -0.276957, 0.15898, -0.282188, -0.260039, 0.12877, -0.557863, 0.114502, -0.543698, 0.153249, -0.395824, -0.067401, 0.454232, -0.625944, -0.538151, 0.073749, 0.070099, 0.077333, 0.063077, 0.054683, 0.125992, 0.121139, 0.11767, 0.124918, 0.058082, 0.383668, 0.077182, 0.384587, 0.109934, 0.352116, 0.346794]"
CC(C)S(=O)(=O)c1ncc(CO)n1Cc1ccccc1,"[-0.355832, -0.01765, -0.35707, 1.015345, -0.588624, -0.569054, 0.041484, -0.352222, -0.084209, 0.0611, 0.070653, -0.520687, 0.000576, -0.089935, 0.076108, -0.138345, -0.089286, -0.104254, -0.09136, -0.150308, 0.115242, 0.13215, 0.118525, 0.119459, 0.12417, 0.11433, 0.122457, 0.129026, 0.063641, 0.085558, 0.371644, 0.127074, 0.096981, 0.094401, 0.107494, 0.105828, 0.107454, 0.108136]"
O=C(O)c1cc(C2CC2)nc(Cl)c1Br,"[-0.52997, 0.660449, -0.531953, -0.01465, -0.199849, 0.284721, -0.081926, -0.224816, -0.219801, -0.368816, 0.260774, -0.101133, -0.02538, -0.052183, 0.431707, 0.146617, 0.104637, 0.112144, 0.115947, 0.114784, 0.118698]"
Cc1cc2c(cc1N)C1(CC1)S(=O)(=O)N(c1ccccc1)C2,"[-0.358629, 0.04667, -0.189911, -0.012327, 0.035098, -0.271619, 0.241281, -0.656964, -0.048663, -0.218813, -0.216624, 1.109668, -0.562196, -0.555789, -0.317727, 0.200706, -0.195136, -0.083257, -0.122544, -0.081689, -0.176043, -0.039218, 0.113453, 0.114291, 0.122827, 0.112856, 0.114774, 0.321428, 0.310213, 0.135627, 0.137693, 0.132988, 0.133921, 0.117027, 0.105817, 0.103794, 0.102417, 0.122491, 0.099595, 0.072512]"
COC(=O)c1cnc(C=Cc2scnc2C)s1,"[-0.122965, -0.254832, 0.580891, -0.521751, -0.186724, 0.073718, -0.356221, 0.198383, -0.164912, -0.059731, -0.083132, 0.053629, 0.027658, -0.360768, 0.252012, -0.387078, 0.062619, 0.104941, 0.112787, 0.105258, 0.127083, 0.135345, 0.117475, 0.14337, 0.138919, 0.132373, 0.131652]"
S1[C@@H]2N(C(=O)[C@H]2NC(=O)Cc2ccccc2)C(C(=O)N)=C(C)C1,"[-0.152536, 0.031525, -0.179073, 0.457893, -0.460848, 0.006761, -0.422069, 0.593141, -0.563761, -0.312656, 0.127604, -0.150836, -0.093314, -0.108288, -0.090823, -0.151204, -0.049311, 0.588128, -0.57362, -0.681606, 0.117212, -0.37302, -0.174081, 0.102294, 0.108992, 0.312189, 0.116796, 0.136153, 0.107552, 0.103286, 0.103517, 0.101688, 0.1061, 0.351326, 0.329312, 0.120703, 0.12867, 0.133226, 0.135297, 0.117682]"
CCOC1=N/C(=C(\C)Cl)c2ccccc2C(C(=O)O)N1,"[-0.37129, 0.131939, -0.301322, 0.557016, -0.520345, 0.103642, 0.095911, -0.364296, -0.164759, 0.005034, -0.122533, -0.096431, -0.091004, -0.137404, 0.024952, 0.009002, 0.651429, -0.536893, -0.524675, -0.462998, 0.114311, 0.114689, 0.118556, 0.066435, 0.059328, 0.124503, 0.125459, 0.125249, 0.108551, 0.107082, 0.104759, 0.108291, 0.100492, 0.432643, 0.304679]"
CC1Cc2ccccc2N1c1nc2ccc(N)cc2cc1C#N,"[-0.39196, 0.195149, -0.215628, 0.029339, -0.141161, -0.139053, -0.086882, -0.194691, 0.137207, -0.207144, 0.307402, -0.400801, 0.19702, -0.152373, -0.172644, 0.295631, -0.665736, -0.284909, 0.032302, -0.087191, -0.07198, 0.285019, -0.440361, 0.116565, 0.112463, 0.104446, 0.05295, 0.096663, 0.104609, 0.10877, 0.100444, 0.105322, 0.112443, 0.126738, 0.126034, 0.325834, 0.321004, 0.129058, 0.130105]"
COCCNCc1c(C)nn(C)c1-n1ccnc1,"[-0.135449, -0.255706, 0.042297, -0.024901, -0.405682, 0.017078, -0.173858, 0.200652, -0.371918, -0.397424, 0.143714, -0.243191, 0.120049, -0.018457, -0.124606, -0.040139, -0.405784, 0.121433, 0.099194, 0.077664, 0.078258, 0.049722, 0.055524, 0.054523, 0.06923, 0.233654, 0.058366, 0.07044, 0.123324, 0.131038, 0.125527, 0.123405, 0.115286, 0.136219, 0.131669, 0.120329, 0.098521]"
COc1ccccc1OCCN1CSC(=S)N(C)C1,"[-0.12728, -0.214231, 0.147276, -0.201018, -0.09024, -0.093558, -0.192366, 0.140731, -0.260995, 0.04209, -0.069617, -0.182524, -0.052154, -0.080239, 0.211188, -0.527533, -0.021735, -0.212826, 0.061852, 0.103143, 0.092762, 0.081118, 0.121602, 0.101195, 0.102428, 0.122831, 0.075189, 0.070092, 0.072001, 0.091265, 0.115957, 0.079757, 0.109903, 0.11819, 0.112235, 0.067294, 0.086218]"
NCCc1ccoc1-c1ccccc1Br,"[-0.69353, 0.079556, -0.183327, -0.004081, -0.265244, 0.027424, -0.162007, 0.098072, -0.003156, -0.104286, -0.093397, -0.076439, -0.139577, 0.07681, -0.110274, 0.277205, 0.279918, 0.049898, 0.05916, 0.086206, 0.078768, 0.145966, 0.113538, 0.118028, 0.107408, 0.114744, 0.122617]"
CC1C2Cc3ccc(O)c(Cl)c3C1(C)CCN2Cc1ccccc1,"[-0.349901, -0.017581, 0.090562, -0.21574, 0.051236, -0.126984, -0.249771, 0.255632, -0.495482, -0.018823, -0.080739, -0.03148, 0.149981, -0.389567, -0.196412, -0.028887, -0.217324, -0.085849, 0.079902, -0.142402, -0.095593, -0.110523, -0.094898, -0.147254, 0.10703, 0.106719, 0.106473, 0.063863, 0.032814, 0.078723, 0.090234, 0.108115, 0.12793, 0.402886, 0.109115, 0.099725, 0.110119, 0.075799, 0.086308, 0.033735, 0.071007, 0.074622, 0.075077, 0.102105, 0.099792, 0.102052, 0.101183, 0.102471]"
CCOc1ccccc1-c1ccc(N)c(=O)n1C(C)CC,"[-0.376753, 0.120589, -0.246077, 0.236057, -0.241065, -0.067076, -0.144949, -0.097611, -0.076777, 0.156839, -0.233905, -0.176496, 0.134592, -0.639963, 0.403432, -0.586959, -0.14509, 0.171941, -0.384891, -0.132843, -0.31961, 0.119666, 0.110146, 0.121159, 0.054184, 0.07104, 0.12076, 0.105257, 0.105388, 0.106423, 0.125074, 0.121979, 0.303696, 0.320213, 0.069352, 0.12126, 0.104462, 0.113927, 0.079289, 0.068093, 0.100636, 0.102386, 0.102224]"
C[C@H]1C[C@H]2[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@H](O5)C1=O,"[-0.34707, -0.033226, -0.178843, -0.066176, 0.107968, -0.209449, 0.070557, -0.172995, -0.218897, 0.211247, -0.480624, 0.076774, -0.114959, 0.067907, -0.180172, -0.022331, -0.228033, -0.049575, -0.01549, -0.24402, -0.244423, 0.050425, -0.253939, 0.41567, -0.460276, 0.114325, 0.107439, 0.121158, 0.082264, 0.072042, 0.087996, 0.076243, 0.051729, 0.087375, 0.085391, 0.10795, 0.12602, 0.396776, 0.09032, 0.089179, 0.037696, 0.067593, 0.047995, 0.066345, 0.080253, 0.10873, 0.11069, 0.10786, 0.105473, 0.091109]"
Fc1ccccc1N1CCN(C2=NC=NC3=NN=CC23)CC1,"[-0.154342, 0.200553, -0.221065, -0.099235, -0.103167, -0.177831, 0.058584, -0.169377, -0.052645, -0.054687, -0.074555, 0.390875, -0.523412, 0.315522, -0.485148, 0.383142, -0.324708, -0.199051, 0.027034, -0.222227, -0.046776, -0.043606, 0.139174, 0.108413, 0.105765, 0.119203, 0.070647, 0.100482, 0.094545, 0.104262, 0.084621, 0.109733, 0.173027, 0.10473, 0.092294, 0.072407, 0.096819]"
Cn1nc(N)c2c(I)cccc12,"[-0.237852, 0.147381, -0.431657, 0.338466, -0.658598, -0.159107, 0.064813, -0.08676, -0.170295, -0.065623, -0.182819, 0.107066, 0.109528, 0.136435, 0.113234, 0.326099, 0.300707, 0.118565, 0.109587, 0.12083]"
O=C(O)CN1C(=O)C(=c2sc3ncnn3c2=O)c2ccccc21,"[-0.530465, 0.669105, -0.553464, -0.16352, -0.168947, 0.47778, -0.457007, -0.023739, -0.082352, 0.056543, 0.2352, -0.41983, 0.184693, -0.28161, -0.026314, 0.49452, -0.40946, -0.025207, -0.08237, -0.129123, -0.039162, -0.192634, 0.152522, 0.430699, 0.136051, 0.147798, 0.132265, 0.124337, 0.109852, 0.108977, 0.12486]"
O=C1N2C=C(C(=O)C)C[C@H]2CNc2c(OC)cccc21,"[-0.536868, 0.487743, -0.158136, 0.044549, -0.137834, 0.49995, -0.525042, -0.458758, -0.189798, 0.109866, -0.034618, -0.364297, 0.130294, 0.137997, -0.243367, -0.130995, -0.177424, -0.12786, -0.099997, -0.153852, 0.131176, 0.139211, 0.14025, 0.140872, 0.09522, 0.100481, 0.070574, 0.097043, 0.082112, 0.282767, 0.107098, 0.09257, 0.08975, 0.132334, 0.111301, 0.11569]"
OCC(O)Cn1ccnc1-c1cc(Cl)cc(Br)c1,"[-0.541344, 0.066149, 0.175127, -0.564417, -0.115942, -0.019616, -0.132575, -0.042743, -0.426737, 0.218501, 0.063765, -0.187384, 0.182123, -0.113065, -0.205305, 0.143109, -0.112185, -0.188861, 0.371654, 0.073936, 0.062542, 0.036152, 0.379107, 0.114588, 0.089754, 0.134556, 0.120525, 0.139271, 0.147065, 0.132248]"
CCOC(=O)NC(C(=O)NC1C=C(C(F)(F)F)C=NC1=O)C(C)C,"[-0.3665, 0.132364, -0.330328, 0.716269, -0.61893, -0.488608, 0.015895, 0.529926, -0.534991, -0.432799, 0.043918, -0.009296, -0.214735, 0.768615, -0.248766, -0.24115, -0.249841, 0.216327, -0.411144, 0.537043, -0.449331, 0.087319, -0.372726, -0.364435, 0.115205, 0.116004, 0.114574, 0.062259, 0.064554, 0.311463, 0.086626, 0.31566, 0.134229, 0.140679, 0.106679, 0.063327, 0.116045, 0.109005, 0.103643, 0.112286, 0.107402, 0.106261]"
CC(C)c1cc2cc(N3CCNCC3)ccc2[nH]c1=O,"[-0.362906, 0.104262, -0.358807, -0.066155, -0.12118, 0.012427, -0.22841, 0.157353, -0.208539, -0.053329, -0.008186, -0.435119, -0.001693, -0.051165, -0.151601, -0.194185, 0.197252, -0.386127, 0.504422, -0.591117, 0.101419, 0.108601, 0.106175, 0.061483, 0.106964, 0.104776, 0.100495, 0.11865, 0.11609, 0.077947, 0.04689, 0.071329, 0.056875, 0.240383, 0.07226, 0.06601, 0.048974, 0.066033, 0.11826, 0.125738, 0.32745]"
CC(C)C(C)(C#N)NC(=O)CSc1ccccc1C#N,"[-0.367557, 0.055795, -0.360762, 0.258994, -0.415805, 0.23434, -0.40841, -0.47451, 0.595395, -0.569458, -0.283867, -0.045731, 0.029898, -0.119926, -0.06095, -0.079947, -0.084668, 0.021242, 0.270245, -0.437464, 0.122539, 0.113865, 0.111721, 0.071497, 0.110607, 0.122706, 0.114681, 0.13403, 0.14553, 0.135692, 0.310485, 0.119033, 0.152183, 0.120661, 0.115175, 0.117244, 0.125497]"
COc1ccc(Nc2cc[nH]c(=O)c2NC(C)=O)cc1,"[-0.1298, -0.217213, 0.256969, -0.235655, -0.143311, 0.188595, -0.381075, 0.226944, -0.308809, 0.091177, -0.328661, 0.462374, -0.623887, -0.080617, -0.394588, 0.622621, -0.481949, -0.571894, -0.143558, -0.204029, 0.109645, 0.096044, 0.095128, 0.120767, 0.12049, 0.286268, 0.129322, 0.110387, 0.328877, 0.300917, 0.1476, 0.148679, 0.149929, 0.123344, 0.128966]"
s1c2c([n+]3c1N(CC(C)C)C(=O)C(C(C)C)C3=O)cccc2,"[0.146373, -0.02709, 0.159563, -0.186195, 0.266219, -0.151652, -0.067068, 0.104023, -0.373313, -0.364931, 0.533947, -0.376652, -0.290253, 0.139891, -0.380983, -0.377391, 0.571323, -0.361618, -0.157938, -0.059867, -0.072041, -0.102645, 0.113961, 0.101327, 0.058929, 0.125642, 0.096768, 0.10836, 0.11516, 0.115801, 0.121454, 0.174909, 0.065678, 0.113289, 0.121962, 0.112609, 0.112471, 0.117088, 0.113052, 0.146154, 0.127663, 0.127907, 0.138115]"
CCOC(=O)CSc1nc(C(C)(C)C)nn1C(=O)N(C)C,"[-0.363933, 0.125292, -0.295757, 0.64094, -0.52389, -0.307426, 0.000352, 0.237491, -0.463102, 0.289112, 0.205147, -0.37668, -0.37658, -0.377384, -0.324286, -0.035738, 0.555599, -0.549961, -0.081745, -0.220002, -0.221942, 0.115205, 0.114335, 0.118275, 0.063085, 0.066625, 0.155683, 0.156566, 0.112975, 0.115263, 0.111587, 0.112955, 0.114394, 0.111186, 0.113188, 0.1099, 0.108874, 0.107416, 0.110703, 0.122327, 0.113176, 0.09943, 0.111345]"
Cn1c(=O)c2c(ncn2C2C=CC(O)CO2)n(C)c1=O,"[-0.200126, -0.184548, 0.47323, -0.537105, -0.170195, 0.258768, -0.457776, 0.155078, -0.045754, 0.288737, -0.207266, -0.120932, 0.211602, -0.570958, -0.011656, -0.304535, -0.123836, -0.204925, 0.561646, -0.569452, 0.125563, 0.11611, 0.11399, 0.123908, 0.067637, 0.132531, 0.124581, 0.043301, 0.389303, 0.071502, 0.085165, 0.11754, 0.11693, 0.131939]"
CC1(C)CC(NC2C3CCOC3C2(C)C)C(C)(C)O1,"[-0.423394, 0.398371, -0.427024, -0.296032, 0.084581, -0.448755, 0.078676, -0.082012, -0.185632, 0.073261, -0.310374, 0.115879, 0.124432, -0.374308, -0.380315, 0.338455, -0.422089, -0.416008, -0.375082, 0.115022, 0.115188, 0.113968, 0.11763, 0.11335, 0.116511, 0.096326, 0.098426, 0.058513, 0.236855, 0.031294, 0.080407, 0.081062, 0.085283, 0.058762, 0.036837, 0.047255, 0.102603, 0.105719, 0.100687, 0.106278, 0.099748, 0.110433, 0.11701, 0.114689, 0.11819, 0.112336, 0.113702, 0.123285]"
COc1cccc2cc(Br)cc(C(=O)O)c12,"[-0.133515, -0.181335, 0.226728, -0.253523, -0.055295, -0.185705, 0.107398, -0.184991, 0.125088, -0.127188, -0.159821, -0.041487, 0.67133, -0.557303, -0.55181, -0.06009, 0.11448, 0.100912, 0.103528, 0.126544, 0.112192, 0.115955, 0.132787, 0.134304, 0.420818]"
C[C@H]1C[C@@H]2CN3[C@]45CCC[C@](C)(CC(=O)O4)[C@]5(C)CC[C@@]3(C1)O2,"[-0.361976, 0.105647, -0.239994, 0.193183, -0.091935, -0.331615, 0.339478, -0.232944, -0.107899, -0.185161, 0.155694, -0.381573, -0.34806, 0.635072, -0.579149, -0.330608, 0.034681, -0.378889, -0.155934, -0.228738, 0.381413, -0.279404, -0.362906, 0.102271, 0.10176, 0.10461, 0.04561, 0.086782, 0.083576, 0.053378, 0.073388, 0.075827, 0.092696, 0.109528, 0.076197, 0.082621, 0.079696, 0.082381, 0.108609, 0.114879, 0.108952, 0.135351, 0.134468, 0.11911, 0.118084, 0.104051, 0.089709, 0.076754, 0.096932, 0.105205, 0.097916, 0.091273]"
Cc1nc2sc(C#N)c(N)c2c2c1CCC(C)C2,"[-0.403217, 0.288916, -0.406786, 0.168021, 0.011696, -0.201458, 0.297801, -0.472429, 0.279761, -0.617877, -0.14304, 0.100349, -0.056107, -0.145533, -0.155751, 0.088761, -0.364302, -0.20223, 0.131331, 0.130044, 0.130219, 0.329741, 0.339434, 0.087066, 0.084104, 0.074799, 0.076929, 0.048213, 0.102476, 0.107513, 0.105081, 0.103621, 0.082854]"
CC(=O)NCC(C)OC(=O)c1nn(-c2ccccc2Cl)cc1C,"[-0.478214, 0.62705, -0.612059, -0.436619, -0.040457, 0.21961, -0.406924, -0.302787, 0.577585, -0.518885, -0.046061, -0.284775, 0.159947, 0.074443, -0.144413, -0.090143, -0.071797, -0.142921, 0.090777, -0.091212, -0.165638, 0.072935, -0.352719, 0.1524, 0.140919, 0.150339, 0.313221, 0.087992, 0.081847, 0.055724, 0.126653, 0.121425, 0.12833, 0.131706, 0.115187, 0.116345, 0.130906, 0.148933, 0.121859, 0.118425, 0.121065]"
Cc1ccc(S(=O)(=O)N2CC(C(F)(F)F)C2)cc1,"[-0.382588, 0.193233, -0.155887, -0.070925, -0.121458, 1.116391, -0.585159, -0.575403, -0.336433, -0.016568, -0.211481, 0.766598, -0.257682, -0.257621, -0.246535, -0.003603, -0.063409, -0.157808, 0.123898, 0.12348, 0.128505, 0.120794, 0.124645, 0.090714, 0.091152, 0.135132, 0.093367, 0.096282, 0.115696, 0.122673]"
Nc1nnc(SCc2ccc(F)cc2)n1-c1ccccc1,"[-0.674723, 0.45496, -0.396189, -0.300925, 0.186498, -0.086567, -0.169962, 0.086675, -0.108848, -0.229298, 0.30085, -0.166174, -0.224503, -0.106826, -0.172468, 0.184481, -0.166939, -0.076931, -0.098523, -0.077687, -0.167557, 0.330522, 0.347468, 0.118339, 0.118293, 0.116419, 0.142749, 0.139371, 0.115026, 0.123067, 0.113194, 0.107918, 0.111248, 0.127042]"
COC(=O)c1oc2c(Br)cccc2c1N,"[-0.122653, -0.239925, 0.529419, -0.548873, -0.109667, -0.171532, 0.17975, 0.014218, -0.086308, -0.125001, -0.104959, -0.100545, -0.088459, 0.226613, -0.610198, 0.107584, 0.101646, 0.102014, 0.127292, 0.116336, 0.11815, 0.333683, 0.351415]"
CCNc1ncccc1S(=O)(=O)Nc1nncs1,"[-0.359774, 0.077107, -0.375979, 0.402532, -0.389875, 0.159128, -0.205469, 0.008177, -0.307402, 1.189884, -0.549469, -0.557899, -0.520131, 0.317177, -0.324676, -0.172943, -0.050316, 0.041741, 0.108702, 0.109607, 0.112479, 0.071422, 0.066046, 0.301694, 0.09189, 0.130147, 0.120911, 0.351087, 0.154201]"
c1ccc(CN2CCNC(c3cscn3)C2)cc1,"[-0.112874, -0.09422, -0.158935, 0.083919, -0.077953, -0.197808, -0.054134, -0.000301, -0.459487, 0.093348, 0.17434, -0.275631, 0.082114, 0.012934, -0.33935, -0.088957, -0.138115, -0.096754, 0.100872, 0.098725, 0.104434, 0.05545, 0.084432, 0.063025, 0.080179, 0.062311, 0.050918, 0.240533, 0.060396, 0.173277, 0.140284, 0.060321, 0.068383, 0.102235, 0.102088]"
COc1cccc(COC(C)C(=O)N2c3ccnn3C(C)CC2C)c1,"[-0.131132, -0.216014, 0.267239, -0.256679, -0.064076, -0.202654, 0.103811, 0.015449, -0.265012, 0.105572, -0.37887, 0.43988, -0.487741, -0.21521, 0.219031, -0.335599, -0.003948, -0.334609, 0.043183, 0.164471, -0.386432, -0.24558, 0.168969, -0.392591, -0.260556, 0.108058, 0.094769, 0.094459, 0.116354, 0.103879, 0.104174, 0.061405, 0.068775, 0.050033, 0.11726, 0.136799, 0.128113, 0.154544, 0.118876, 0.053678, 0.118378, 0.124244, 0.122302, 0.114421, 0.102817, 0.058936, 0.124008, 0.12478, 0.115578, 0.132455]"
CC1(C(=O)n2cnc3ccccc23)CC1(Cl)Cl,"[-0.362653, 0.009268, 0.509637, -0.476413, -0.151605, 0.176564, -0.399744, 0.14041, -0.144703, -0.107519, -0.092858, -0.171629, 0.09807, -0.327221, 0.223142, -0.118173, -0.115585, 0.132025, 0.130977, 0.136039, 0.128558, 0.128783, 0.11054, 0.11014, 0.116718, 0.157768, 0.159464]"
O=C(NCC1CCN(Cc2ccsc2)C1)c1onc2ccccc12,"[-0.531613, 0.495556, -0.394859, -0.004156, -0.002471, -0.186577, -0.023503, -0.21622, -0.07494, 0.08087, -0.162152, -0.191724, 0.094249, -0.252999, -0.052831, 0.044213, -0.002374, -0.258451, 0.168778, -0.145369, -0.071296, -0.089602, -0.103368, -0.059104, 0.286228, 0.057808, 0.086543, 0.060943, 0.076793, 0.069749, 0.070744, 0.055926, 0.076284, 0.077746, 0.122324, 0.151517, 0.153083, 0.073999, 0.057643, 0.130092, 0.117054, 0.112401, 0.103067]"
O=C(OCc1nonc1C(=O)N)c1c(OC(=O)C)cccc1,"[-0.500124, 0.58183, -0.274623, 0.026151, 0.118344, -0.199802, 0.081971, -0.179497, 0.005309, 0.609534, -0.552099, -0.672941, -0.179463, 0.280342, -0.309111, 0.712147, -0.532774, -0.508081, -0.199942, -0.036669, -0.113559, -0.061266, 0.107977, 0.116708, 0.358799, 0.330758, 0.164567, 0.159101, 0.174006, 0.143042, 0.111643, 0.116648, 0.121074]"
COCCNC(=O)C1CC2(CO1)CN(C(=O)N(C)C)c1ccccc12,"[-0.135217, -0.260991, 0.03149, -0.010088, -0.400284, 0.489171, -0.581992, 0.089867, -0.226719, 0.094925, 0.014846, -0.304058, -0.064194, -0.239171, 0.573724, -0.578565, -0.116062, -0.220595, -0.224564, 0.150988, -0.205035, -0.085726, -0.137557, -0.122217, -0.038927, 0.081851, 0.081579, 0.100662, 0.063905, 0.056948, 0.082513, 0.076289, 0.294063, 0.0693, 0.110034, 0.105388, 0.076618, 0.054254, 0.090637, 0.083183, 0.107259, 0.119372, 0.101348, 0.105269, 0.103351, 0.110977, 0.112517, 0.106018, 0.103068, 0.110546]"
CN(C)C(c1ccccn1)C1CCC(CNC(=O)C2CC2)CC1,"[-0.228054, -0.132451, -0.233145, 0.007405, 0.20717, -0.197082, -0.032868, -0.164575, 0.09022, -0.330522, -0.003627, -0.150789, -0.153254, 0.008374, -0.008572, -0.436791, 0.562431, -0.602056, -0.135447, -0.213372, -0.215002, -0.14529, -0.156431, 0.09374, 0.07398, 0.103458, 0.096755, 0.074068, 0.100422, 0.060318, 0.118643, 0.107776, 0.118303, 0.080421, 0.048548, 0.070278, 0.061908, 0.068745, 0.072031, 0.05579, 0.062369, 0.053808, 0.298308, 0.108012, 0.118834, 0.112918, 0.114403, 0.117416, 0.070023, 0.072571, 0.065168, 0.064714]"
CCC1(CC)C(O)N=C(Br)C(C#N)C1(C#N)C#N,"[-0.322481, -0.127377, 0.01321, -0.140272, -0.322062, 0.311481, -0.545032, -0.380375, 0.260676, -0.042468, -0.103895, 0.269823, -0.371485, 0.047057, 0.25228, -0.35102, 0.254051, -0.350834, 0.095885, 0.116916, 0.110516, 0.078683, 0.099225, 0.101146, 0.079984, 0.103883, 0.110883, 0.1158, 0.068574, 0.394762, 0.172464]"
O1[C@@]2(O)C(=C(C)C)C[C@]13[C@@H]([C@@](O)(C)C2)CC[C@H]3C,"[-0.419825, 0.495251, -0.580693, -0.138698, 0.165676, -0.363495, -0.381525, -0.229946, 0.253337, -0.165013, 0.385537, -0.563902, -0.440266, -0.325597, -0.147575, -0.145117, 0.005568, -0.355261, 0.392116, 0.109485, 0.11341, 0.110005, 0.110018, 0.108273, 0.115428, 0.095316, 0.091161, 0.082591, 0.369329, 0.120762, 0.120609, 0.117454, 0.112357, 0.119701, 0.07392, 0.065455, 0.073828, 0.072141, 0.064851, 0.101339, 0.106368, 0.105628]"
NCC(n1nc2n(c1=O)CCCC2)C(F)(F)F,"[-0.655277, 0.026384, -0.085172, -0.053572, -0.40363, 0.302301, -0.1936, 0.52862, -0.565435, 0.004823, -0.15228, -0.113721, -0.198149, 0.726241, -0.249088, -0.256726, -0.230459, 0.276914, 0.286727, 0.058304, 0.084357, 0.131486, 0.086168, 0.078821, 0.093256, 0.086351, 0.07809, 0.084747, 0.115018, 0.108498]"
C=C1C[C@@]23C[C@@H]1CC[C@H]2[C@]12CC[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,"[-0.433749, 0.154657, -0.242336, 0.129731, -0.230845, -0.009249, -0.150384, -0.143981, -0.096944, 0.233583, -0.199516, -0.213647, 0.227343, -0.556166, -0.010082, -0.355174, 0.568254, -0.495517, -0.331638, -0.132052, -0.185104, 0.680704, -0.552463, -0.548831, 0.135935, 0.13866, 0.093783, 0.106588, 0.088624, 0.095016, 0.070402, 0.07636, 0.076357, 0.07437, 0.087707, 0.080958, 0.106815, 0.091791, 0.094323, 0.094439, 0.035723, 0.377281, 0.120302, 0.120058, 0.119682, 0.090149, 0.098362, 0.419719]"
CN1CCC(C(=O)O)c2cccc(C(F)(F)F)c21,"[-0.227358, -0.113142, -0.01917, -0.164744, -0.142093, 0.680764, -0.578876, -0.5551, -0.010695, -0.110444, -0.138916, -0.088089, -0.261123, 0.774128, -0.268864, -0.250848, -0.263807, 0.159714, 0.096132, 0.112591, 0.111331, 0.070573, 0.085864, 0.098422, 0.106159, 0.113211, 0.433941, 0.115726, 0.115165, 0.119545]"
O=C1N2c3c(ccc(OC)c3)O[C@H](C=CC)[C@H]2[C@H](OCOC)[C@@H]1C,"[-0.523853, 0.503022, -0.192386, 0.1125, 0.139499, -0.174332, -0.245286, 0.251232, -0.216267, -0.130869, -0.290475, -0.266634, 0.148819, -0.187678, -0.03344, -0.32824, -0.016023, 0.147978, -0.302687, 0.203682, -0.26823, -0.133598, -0.109967, -0.324632, 0.131693, 0.11921, 0.092794, 0.107686, 0.092928, 0.146854, 0.060192, 0.118485, 0.09111, 0.116309, 0.113732, 0.11083, 0.084249, 0.04576, 0.04628, 0.051793, 0.087286, 0.086201, 0.103158, 0.100205, 0.110275, 0.111174, 0.109662]"
NCc1c(Cl)cccc1-n1ncc2ccccc12,"[-0.672763, 0.042697, -0.031961, 0.117763, -0.115282, -0.16463, -0.058234, -0.173967, 0.119282, 0.067852, -0.27192, -0.049518, -0.023427, -0.113101, -0.123675, -0.079111, -0.178235, 0.101741, 0.265569, 0.285257, 0.041402, 0.074021, 0.127962, 0.115582, 0.126626, 0.128392, 0.113318, 0.103288, 0.104458, 0.120613]"
Cn1nccc1C1NCCCC1NC(=O)OC(C)(C)C,"[-0.245215, 0.190552, -0.358395, -0.01802, -0.303093, 0.061066, 0.05739, -0.427346, 0.016514, -0.152096, -0.183382, 0.130382, -0.511546, 0.731355, -0.617403, -0.365591, 0.453041, -0.421987, -0.439274, -0.436881, 0.106394, 0.124436, 0.113227, 0.115458, 0.122643, 0.069161, 0.244101, 0.060112, 0.064522, 0.071424, 0.073113, 0.076007, 0.088243, 0.069085, 0.321488, 0.124216, 0.12318, 0.121906, 0.121425, 0.128178, 0.128671, 0.124407, 0.121067, 0.127463]"
CC1(CCC(=O)O)OCCc2c1sc1ccccc21,"[-0.4183, 0.325326, -0.204059, -0.292471, 0.700111, -0.53319, -0.563595, -0.319935, 0.069813, -0.192291, 0.010147, -0.102666, -0.011073, 0.00981, -0.135987, -0.098152, -0.111039, -0.128361, 0.013002, 0.117076, 0.132437, 0.130477, 0.091168, 0.101629, 0.106419, 0.129762, 0.4154, 0.073254, 0.05351, 0.098416, 0.095261, 0.118945, 0.106572, 0.10641, 0.106173]"
NCC1C(c2ccccc2Br)C12CCCC2,"[-0.689185, 0.067641, -0.138908, -0.15745, 0.065247, -0.127151, -0.100235, -0.090363, -0.143578, 0.058553, -0.110493, 0.110487, -0.16883, -0.118208, -0.115166, -0.161095, 0.278733, 0.259165, 0.053431, 0.058256, 0.080006, 0.09254, 0.112223, 0.106363, 0.111944, 0.119646, 0.071627, 0.077081, 0.065809, 0.066757, 0.062498, 0.063449, 0.072257, 0.066947]"
COC(=O)c1c(C(F)(F)F)cnc(Cl)c1Cl,"[-0.125202, -0.244153, 0.564751, -0.489582, -0.028336, -0.179479, 0.766958, -0.245215, -0.225934, -0.244612, 0.126341, -0.31455, 0.24978, -0.072013, 0.034936, -0.032643, 0.119535, 0.112839, 0.113483, 0.113097]"
Cc1cc(C)n(S(=O)(=O)c2ccc(N)cc2)c(=O)n1,"[-0.417497, 0.424385, -0.387454, 0.370307, -0.419465, -0.35484, 1.141107, -0.558199, -0.541979, -0.169446, -0.043447, -0.2269, 0.343319, -0.649285, -0.227583, -0.015803, 0.648451, -0.574945, -0.537199, 0.146571, 0.130438, 0.143695, 0.144863, 0.153679, 0.13653, 0.148347, 0.120417, 0.129594, 0.343013, 0.344124, 0.132371, 0.122833]"
CC(=O)C1CC(C(=O)NCc2ccnc(N3CCCCC3)c2)C1(C)C,"[-0.47534, 0.54511, -0.49507, -0.169241, -0.166412, -0.177528, 0.564773, -0.58336, -0.422925, -0.01306, 0.131503, -0.262448, 0.109849, -0.419151, 0.340893, -0.190076, -0.026491, -0.151595, -0.120558, -0.149427, -0.022724, -0.30234, 0.234869, -0.398422, -0.39864, 0.147729, 0.1393, 0.146524, 0.111379, 0.09489, 0.079542, 0.087239, 0.299735, 0.101385, 0.074634, 0.11958, 0.082012, 0.076537, 0.073141, 0.074427, 0.0812, 0.068645, 0.065748, 0.078057, 0.074671, 0.064983, 0.071384, 0.116598, 0.107813, 0.114298, 0.119348, 0.110106, 0.121302, 0.115602]"
N#CC1(Nc2ccccc2Cl)C(=O)Nc2ccccc21,"[-0.410525, 0.257963, 0.110243, -0.434515, 0.163807, -0.171665, -0.089003, -0.086868, -0.150471, 0.070751, -0.094207, 0.508509, -0.487932, -0.409176, 0.207972, -0.203479, -0.060131, -0.12525, -0.080322, -0.090337, 0.295331, 0.128136, 0.109367, 0.110483, 0.127047, 0.339555, 0.132116, 0.108941, 0.109618, 0.114043]"
OC1(C(F)(F)F)CSc2nc3ccccc3n21,"[-0.536443, 0.285664, 0.68206, -0.216032, -0.22999, -0.227066, -0.249932, 0.003141, 0.260733, -0.460659, 0.161015, -0.164389, -0.112778, -0.103061, -0.177556, 0.110572, -0.203454, 0.416235, 0.148668, 0.148132, 0.129361, 0.10666, 0.108545, 0.120575]"
O=C(O)C1CC(O)(c2cccc(C(F)(F)F)c2)CN1,"[-0.559485, 0.63994, -0.555974, 0.047641, -0.263345, 0.311243, -0.571696, 0.035234, -0.104552, -0.081574, -0.10247, -0.127468, 0.766345, -0.253474, -0.261278, -0.253149, -0.138314, -0.081802, -0.440062, 0.430317, 0.073062, 0.114903, 0.104301, 0.383872, 0.118914, 0.112591, 0.119509, 0.115359, 0.067368, 0.081788, 0.272257]"
S1C(NC2CC2)=NN=C(c2[nH]c(C)c(C(=O)OCC)c2C)C1,"[-0.075859, 0.304049, -0.371792, 0.13028, -0.249562, -0.260719, -0.359843, -0.254697, 0.162815, 0.005377, -0.302824, 0.286401, -0.401624, -0.302166, 0.590654, -0.559153, -0.285216, 0.119814, -0.36516, 0.078865, -0.359462, -0.184496, 0.30186, 0.066681, 0.12656, 0.121772, 0.12086, 0.125083, 0.319739, 0.133281, 0.132905, 0.12997, 0.061678, 0.062625, 0.11382, 0.113477, 0.114012, 0.13072, 0.116334, 0.113935, 0.133128, 0.115879]"
O=C1C2=C(OC(C)(C)C1)C13C(OC(C)(C)C1C3)C(O)C2,"[-0.508589, 0.461477, -0.22728, 0.245146, -0.258304, 0.397906, -0.432236, -0.42363, -0.359098, -0.02062, 0.10295, -0.344285, 0.37633, -0.430251, -0.419614, -0.132478, -0.257674, 0.202984, -0.565237, -0.189596, 0.126866, 0.1338, 0.120906, 0.127243, 0.123608, 0.12428, 0.130097, 0.12831, 0.057208, 0.12635, 0.12297, 0.120824, 0.117484, 0.12179, 0.124753, 0.117849, 0.133613, 0.122834, 0.042447, 0.376432, 0.093931, 0.088504]"
O=P(O)(O)C(F)(F)c1cc2ccccc2cc1Br,"[-0.777734, 1.241087, -0.660532, -0.661986, 0.264808, -0.176798, -0.18541, -0.087795, -0.128736, 0.069029, -0.139546, -0.096409, -0.083324, -0.14717, 0.088451, -0.179991, 0.090728, -0.108965, 0.464308, 0.467591, 0.133362, 0.122602, 0.11744, 0.115198, 0.123495, 0.136297]"
Cn1cnnc1NC(=O)c1cccc(OCC(F)F)n1,"[-0.217634, -0.008838, 0.047396, -0.263684, -0.358027, 0.372269, -0.431127, 0.50981, -0.509536, 0.121069, -0.165047, -0.010057, -0.228056, 0.424057, -0.23629, -0.074247, 0.422453, -0.2201, -0.223386, -0.434217, 0.126923, 0.125496, 0.120867, 0.133364, 0.314958, 0.131071, 0.122863, 0.14835, 0.119304, 0.104513, 0.035486]"
ClC1=C2[C@H]([C@H](O)[C@](O)(C)C1=O)COC(/C=C/[C@@H]([C@@H](O)C)C)=C2,"[-0.100283, -0.062463, 0.099506, -0.100228, 0.14737, -0.548713, 0.220589, -0.574373, -0.414106, 0.328521, -0.45653, 0.046443, -0.224549, 0.314728, -0.224919, -0.025052, 0.008828, 0.274045, -0.578449, -0.421653, -0.351109, -0.333482, 0.10257, 0.050017, 0.391657, 0.387276, 0.134796, 0.123068, 0.124713, 0.094243, 0.07556, 0.122773, 0.097455, 0.069027, 0.019758, 0.375643, 0.114929, 0.116543, 0.118816, 0.107706, 0.112158, 0.105738, 0.131434]"
O=c1n(CCC)c(=O)c2nc(C3CC(=O)CC3)[nH]c2n1CCC,"[-0.565506, 0.575717, -0.248409, -0.007275, -0.098325, -0.322853, 0.479992, -0.516387, -0.10611, -0.412833, 0.318872, -0.03059, -0.293204, 0.53756, -0.503168, -0.266089, -0.136335, -0.372967, 0.253964, -0.196538, -0.015368, -0.103472, -0.321478, 0.084992, 0.083914, 0.076062, 0.072736, 0.101587, 0.102245, 0.102169, 0.081211, 0.126048, 0.135029, 0.119768, 0.121848, 0.086688, 0.081911, 0.330001, 0.07786, 0.100637, 0.084436, 0.070347, 0.106769, 0.10618, 0.098361]"
N#CCCn1nnc(-c2ccc(Br)cc2)n1,"[-0.462425, 0.337292, -0.180988, -0.058372, 0.242816, -0.124723, -0.268647, 0.250514, 0.017012, -0.085955, -0.134703, 0.121814, -0.128701, -0.138976, -0.087395, -0.337204, 0.145631, 0.143414, 0.12287, 0.122553, 0.121545, 0.130687, 0.134116, 0.117824]"
s1c(=NC)n(C)c2c1C(=O)c1c(cccc1)C2=O,"[0.020639, 0.23454, -0.376977, -0.157341, 0.01315, -0.215619, 0.043769, -0.176046, 0.400712, -0.452322, -0.03616, -0.061149, -0.082953, -0.080372, -0.068753, -0.09107, 0.387346, -0.411347, 0.092862, 0.092752, 0.09947, 0.122188, 0.115851, 0.121837, 0.11643, 0.114022, 0.11493, 0.11961]"
N=C(N)c1cc(Cl)ccc1Sc1ccc(F)c(F)c1,"[-0.763416, 0.50526, -0.686998, -0.008116, -0.18398, 0.164858, -0.13386, -0.14823, -0.097364, 0.028075, -0.129461, 0.078761, -0.122732, -0.194961, 0.179839, -0.140175, 0.185463, -0.133864, -0.232366, 0.316841, 0.339544, 0.347277, 0.143339, 0.139252, 0.13107, 0.12382, 0.158071, 0.134054]"
O=C1N(c2ccc(OC)cc2)CC(C)(C)[C@@H]1CC(=O)NC,"[-0.536078, 0.487007, -0.171367, 0.163277, -0.168342, -0.233795, 0.244847, -0.219725, -0.131309, -0.202991, -0.160057, -0.083222, 0.202868, -0.39381, -0.385628, -0.13325, -0.273825, 0.569524, -0.581939, -0.399345, -0.165383, 0.114508, 0.121377, 0.094419, 0.108422, 0.093469, 0.13186, 0.127986, 0.083797, 0.076332, 0.109207, 0.105979, 0.119828, 0.116045, 0.113551, 0.112517, 0.105412, 0.124431, 0.106156, 0.30716, 0.097756, 0.113318, 0.089012]"
CCC(Cl)=NOC(=O)Nc1ccccc1OC(F)(F)F,"[-0.315832, -0.15688, 0.285936, -0.102687, -0.205723, -0.173513, 0.716491, -0.566032, -0.438933, 0.156876, -0.172379, -0.0884, -0.090951, -0.188919, 0.168718, -0.389111, 0.963987, -0.258413, -0.251982, -0.258786, 0.11509, 0.102743, 0.118251, 0.113142, 0.115994, 0.327867, 0.11021, 0.112631, 0.111604, 0.139002]"
COc1ccccc1CCC(=O)c1ccccc1C#N,"[-0.13422, -0.199034, 0.20353, -0.245911, -0.079816, -0.140566, -0.131759, -0.001624, -0.132756, -0.26911, 0.466068, -0.438556, -0.036521, -0.112627, -0.061873, -0.08817, -0.100108, 0.020136, 0.26936, -0.424314, 0.095666, 0.107979, 0.097686, 0.117154, 0.10225, 0.103067, 0.106444, 0.085298, 0.08832, 0.130575, 0.109561, 0.126607, 0.118201, 0.119798, 0.129265]"
Cc1cc(C)c2c(N3CCCC(C#N)C3)ncnc2n1,"[-0.410256, 0.363234, -0.2835, 0.208265, -0.386784, -0.203491, 0.357866, -0.1686, -0.024766, -0.154886, -0.149357, -0.017889, 0.300981, -0.467348, -0.055158, -0.456213, 0.281214, -0.461189, 0.38376, -0.453648, 0.132602, 0.13262, 0.134381, 0.133726, 0.130301, 0.117354, 0.1294, 0.081581, 0.072973, 0.082065, 0.09633, 0.09512, 0.0903, 0.109293, 0.097833, 0.078778, 0.083109]"
CN1C(=O)[C@@](CCC2CCCCC2)(C[C@@H]2CCCNC2)N=C1N,"[-0.197983, -0.180931, 0.445917, -0.502763, 0.171266, -0.179429, -0.153566, 0.035402, -0.15342, -0.121694, -0.119553, -0.118733, -0.153511, -0.206204, -0.000218, -0.14802, -0.151727, 0.01693, -0.449734, -0.016354, -0.614107, 0.511837, -0.674578, 0.125437, 0.105418, 0.108635, 0.087434, 0.077788, 0.070372, 0.069809, 0.042067, 0.069855, 0.066514, 0.062772, 0.062891, 0.05858, 0.058949, 0.06277, 0.061871, 0.062594, 0.068107, 0.085091, 0.084582, 0.041245, 0.073074, 0.064467, 0.069722, 0.06523, 0.045996, 0.057892, 0.232969, 0.06797, 0.066367, 0.348824, 0.335882]"
O=C(c1nc2ccccc2nc1O)C(O)c1ccco1,"[-0.413255, 0.392992, 0.030801, -0.29462, 0.141961, -0.147083, -0.096736, -0.067697, -0.166486, 0.196022, -0.454127, 0.432986, -0.477473, 0.081933, -0.534585, 0.137491, -0.234213, -0.199738, 0.027575, -0.158981, 0.126087, 0.112633, 0.112571, 0.124316, 0.417006, 0.115845, 0.370939, 0.157075, 0.144425, 0.122335]"
COc1ccc2c(C)cc(=O)oc2c1I,"[-0.123392, -0.194235, 0.271525, -0.245528, -0.067036, -0.109885, 0.229505, -0.384174, -0.369657, 0.618812, -0.533591, -0.258254, 0.253064, -0.182176, -0.03352, 0.114663, 0.101344, 0.101753, 0.129657, 0.117199, 0.134344, 0.13555, 0.136114, 0.157919]"
COC(=O)c1c(C=Cc2cc(=O)[nH]c(=O)[nH]2)cccc1OC,"[-0.124459, -0.249817, 0.595737, -0.521332, -0.217149, 0.106509, -0.070264, -0.179165, 0.321448, -0.418419, 0.602763, -0.570567, -0.495728, 0.702548, -0.618677, -0.431195, -0.178369, -0.046134, -0.235361, 0.257403, -0.197604, -0.132328, 0.111332, 0.104711, 0.106392, 0.116685, 0.13093, 0.16329, 0.35838, 0.346946, 0.109356, 0.110798, 0.124954, 0.101008, 0.100439, 0.114937]"
Brc1cc2n3ncc(Cl)c3n[n+]([O-])c2cc1,"[-0.081618, 0.146596, -0.201639, 0.159471, 0.083277, -0.265435, -0.027586, -0.034869, -0.048886, 0.166639, -0.310283, 0.464428, -0.418012, -0.002164, -0.076199, -0.133804, 0.150844, 0.148697, 0.141695, 0.138851]"
CSc1nc2sc3c(c2c(=O)n1C(C)C(=O)O)CCC(C)C3,"[-0.33566, -0.020648, 0.304568, -0.426694, 0.181271, 0.008632, -0.022904, 0.048533, -0.213888, 0.508239, -0.524979, -0.18484, 0.034903, -0.369938, 0.613144, -0.552643, -0.520644, -0.150567, -0.160275, 0.088482, -0.3659, -0.181678, 0.157236, 0.145516, 0.138566, 0.124079, 0.109263, 0.131767, 0.133883, 0.425898, 0.091854, 0.08647, 0.077097, 0.076695, 0.05118, 0.104428, 0.103844, 0.102346, 0.093489, 0.089874]"
Clc1ccc(CSC2=NCN(CCc3ccccc3)CN2)cc1,"[-0.147767, 0.154776, -0.159434, -0.121756, 0.102367, -0.170641, -0.14252, 0.344479, -0.49234, 0.120951, -0.275033, -0.015166, -0.193044, 0.106194, -0.160539, -0.090724, -0.116649, -0.091658, -0.156722, 0.118727, -0.433345, -0.12506, -0.154732, 0.131186, 0.120384, 0.113774, 0.112116, 0.06009, 0.071318, 0.048005, 0.071105, 0.090473, 0.096084, 0.107171, 0.102052, 0.10339, 0.103474, 0.10771, 0.066609, 0.068882, 0.278108, 0.120717, 0.12699]"
Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O,"[-0.387337, 0.272527, -0.338158, 0.099897, 0.07452, -0.129494, -0.086187, -0.065219, -0.142142, 0.092002, -0.087829, 0.013001, 0.411728, -0.218264, -0.218392, -0.267289, 0.680417, -0.546879, -0.548753, 0.137031, 0.135562, 0.13661, 0.139039, 0.113056, 0.117963, 0.131122, 0.059293, 0.422175]"
CC1Cc2nc(N)nn2CC1c1cccc(CN)c1,"[-0.368411, 0.067952, -0.249809, 0.307367, -0.618305, 0.520173, -0.695988, -0.518777, 0.096284, -0.073218, -0.070248, 0.08659, -0.158797, -0.093279, -0.171838, 0.072207, 0.025921, -0.698351, -0.210187, 0.115921, 0.10716, 0.109923, 0.063911, 0.116106, 0.121391, 0.352667, 0.343814, 0.086262, 0.103817, 0.077418, 0.108755, 0.108753, 0.111237, 0.070821, 0.068071, 0.284641, 0.285894, 0.114152]"
Nc1c(NCCN2CCCCC2)c2ccccc2oc1=O,"[-0.61105, 0.015433, 0.119688, -0.412251, -0.003247, -0.061684, -0.207972, -0.016507, -0.144099, -0.10871, -0.143052, -0.028324, -0.081918, -0.099232, -0.121934, -0.077329, -0.20668, 0.231837, -0.240321, 0.530101, -0.532295, 0.31487, 0.315024, 0.266814, 0.076387, 0.043103, 0.046936, 0.073149, 0.04607, 0.04456, 0.077362, 0.071061, 0.064551, 0.063875, 0.067641, 0.066021, 0.03882, 0.067236, 0.100705, 0.109051, 0.107016, 0.139297]"
CC(=O)c1ncc(CCCNC(=O)OC(C)(C)C)cc1O,"[-0.474915, 0.526671, -0.467316, 0.004213, -0.327195, -0.008914, 0.098863, -0.167459, -0.149028, 0.041036, -0.481534, 0.724419, -0.623394, -0.358997, 0.452483, -0.42561, -0.438045, -0.44041, -0.262614, 0.266204, -0.476547, 0.143763, 0.154134, 0.155625, 0.094675, 0.090384, 0.091972, 0.082309, 0.084173, 0.072805, 0.055709, 0.310657, 0.120074, 0.121709, 0.120837, 0.120148, 0.124314, 0.126654, 0.125271, 0.127308, 0.122109, 0.139391, 0.404067]"
Cn1nc(C(C)(C)C)c2c1CCc1c-2n[nH]c1C(=O)O,"[-0.242818, 0.158805, -0.384009, 0.12226, 0.230617, -0.377079, -0.376765, -0.379378, -0.178277, 0.087744, -0.168172, -0.122217, -0.027, 0.127704, -0.248067, -0.123625, -0.065227, 0.632778, -0.550493, -0.552673, 0.134225, 0.120553, 0.112472, 0.101149, 0.108925, 0.105476, 0.103355, 0.10335, 0.106598, 0.107038, 0.099225, 0.108274, 0.095267, 0.099844, 0.09732, 0.092258, 0.309994, 0.430568]"
COc1cc(OC)c(-c2cc(C#N)c(C3CC3)o2)c(OC)c1,"[-0.128399, -0.20259, 0.325577, -0.4247, 0.284256, -0.190244, -0.125393, -0.255422, 0.225395, -0.276094, -0.099549, 0.314697, -0.479045, 0.217129, -0.079535, -0.214326, -0.219785, -0.165833, 0.278737, -0.184354, -0.130502, -0.409044, 0.109483, 0.098471, 0.099669, 0.128837, 0.110698, 0.097403, 0.099671, 0.16551, 0.105589, 0.117522, 0.120435, 0.116638, 0.119029, 0.10017, 0.099621, 0.109174, 0.141106]"
CCCCc1c(O)[nH]c2c(cnn2-c2ccccc2)c1=O,"[-0.32766, -0.073556, -0.122417, -0.116616, -0.250304, 0.429363, -0.474893, -0.412103, 0.25607, -0.237317, 0.019712, -0.312786, 0.038907, 0.156859, -0.186133, -0.07699, -0.104176, -0.073809, -0.156324, 0.405904, -0.543993, 0.094241, 0.093103, 0.097861, 0.060985, 0.06584, 0.061906, 0.070317, 0.072056, 0.082571, 0.413554, 0.330447, 0.131757, 0.125365, 0.110957, 0.110078, 0.113617, 0.127606]"
Clc1c(CN2OCC(C)(C)C2=O)cc(OC(C(=O)OC)C)cc1,"[-0.129022, 0.071833, 0.050823, -0.072859, -0.053915, -0.227124, -0.003425, 0.097515, -0.370661, -0.369786, 0.440087, -0.505563, -0.245, 0.272664, -0.259502, 0.107285, 0.564357, -0.511177, -0.257598, -0.125405, -0.390223, -0.222247, -0.129483, 0.107331, 0.103448, 0.090036, 0.071466, 0.117093, 0.118324, 0.120656, 0.118549, 0.114099, 0.121731, 0.138855, 0.071727, 0.112872, 0.107906, 0.106216, 0.134126, 0.132087, 0.12479, 0.126746, 0.130367]"
s1c2c(c3c(cc2)OCC3)c2c1C(=O)N[C@H](C)CN2,"[-0.004451, -0.00193, -0.056468, -0.041956, 0.20787, -0.206054, -0.113549, -0.264879, 0.077335, -0.18871, 0.183039, -0.247084, 0.551564, -0.594776, -0.468968, 0.1922, -0.38957, -0.04216, -0.349985, 0.138098, 0.122093, 0.070968, 0.072287, 0.097892, 0.100393, 0.310019, 0.046998, 0.12246, 0.120195, 0.120219, 0.079922, 0.091144, 0.265845]"
CCOC(=O)c1c(N(C)S(=O)(=O)c2ccc(C)cc2)n[nH]c1N,"[-0.37483, 0.127342, -0.314662, 0.611565, -0.535939, -0.404212, 0.301272, -0.284637, -0.201721, 1.132418, -0.571794, -0.575842, -0.124329, -0.064547, -0.152996, 0.190285, -0.385083, -0.159217, -0.068859, -0.35336, -0.205154, 0.412127, -0.666554, 0.112033, 0.117937, 0.117592, 0.061945, 0.063332, 0.129678, 0.101398, 0.099297, 0.123265, 0.12184, 0.128124, 0.126351, 0.122757, 0.119461, 0.124754, 0.323824, 0.34134, 0.333795]"
CCOC(=O)c1c(NC(C)=O)sc(C(C)O)c1-c1ccccc1,"[-0.359009, 0.12025, -0.255668, 0.585017, -0.55537, -0.257018, 0.183743, -0.397131, 0.649023, -0.479449, -0.564108, 0.032215, -0.095519, 0.295402, -0.415893, -0.567855, 0.002407, 0.089924, -0.131253, -0.08863, -0.106859, -0.090862, -0.137458, 0.110969, 0.112133, 0.108249, 0.065009, 0.066762, 0.319085, 0.152256, 0.154703, 0.16008, 0.035343, 0.118948, 0.121997, 0.122299, 0.383418, 0.106429, 0.098133, 0.100151, 0.101094, 0.107041]"
O=C(NCCOC)[C@]1(Cc2ccccc2)N(C(=O)C)[C@H](C)C=C1,"[-0.556101, 0.485049, -0.403595, -0.0122, 0.031135, -0.263918, -0.134672, 0.134214, -0.247106, 0.118693, -0.147927, -0.096516, -0.114259, -0.096023, -0.150367, -0.262826, 0.583362, -0.564694, -0.479615, 0.187982, -0.392739, -0.152384, -0.149375, 0.291911, 0.080005, 0.074667, 0.065969, 0.057098, 0.098788, 0.08063, 0.081475, 0.100539, 0.110696, 0.10664, 0.100312, 0.101244, 0.099709, 0.105129, 0.151241, 0.145055, 0.151572, 0.052751, 0.122814, 0.1125, 0.12425, 0.134924, 0.133962]"
NCc1nnn(CC(O)CO)c1-c1cccnc1,"[-0.681427, 0.03633, 0.053609, -0.276444, -0.148834, 0.109073, -0.135712, 0.184275, -0.563494, 0.055297, -0.534138, -0.001751, 0.004154, -0.076787, -0.131492, 0.095303, -0.329628, 0.050088, 0.269239, 0.28942, 0.092323, 0.070667, 0.106719, 0.109772, 0.041881, 0.353245, 0.077592, 0.061241, 0.37569, 0.124964, 0.123577, 0.09339, 0.101857]"
COc1ccc(N2C(=O)c3ccccc3N(C)C2c2ccccn2)cc1,"[-0.132032, -0.219781, 0.259767, -0.229222, -0.118118, 0.151832, -0.252733, 0.498168, -0.546279, -0.153971, -0.068788, -0.151598, -0.053003, -0.216811, 0.19277, -0.164193, -0.217568, 0.14135, 0.163696, -0.175567, -0.027434, -0.154851, 0.093979, -0.326462, -0.144179, -0.208367, 0.095235, 0.109553, 0.096684, 0.119488, 0.126027, 0.113137, 0.105401, 0.10386, 0.11382, 0.098323, 0.115964, 0.115125, 0.059302, 0.117855, 0.111742, 0.11901, 0.089118, 0.122053, 0.127703]"
CCOC(=O)C1CCN(Cc2ccc(F)s2)CC1,"[-0.363546, 0.126137, -0.297672, 0.586143, -0.545439, -0.100877, -0.155586, -0.023887, -0.186405, -0.062759, 0.015073, -0.166036, -0.268473, 0.197789, -0.11695, -0.01416, -0.024696, -0.162148, 0.113958, 0.113774, 0.11477, 0.064219, 0.061948, 0.093218, 0.082614, 0.080712, 0.068908, 0.046035, 0.084744, 0.073472, 0.132727, 0.151419, 0.055639, 0.053583, 0.09069, 0.081063]"
Fc1ccc(C=[N+]([O-])C(C(=O)c2ccccc2)(C)C)cc1,"[-0.167293, 0.304603, -0.229126, -0.097319, 0.061003, -0.132807, 0.29606, -0.458437, 0.148024, 0.393269, -0.424086, -0.002315, -0.121189, -0.090928, -0.096366, -0.086099, -0.116938, -0.396711, -0.405961, -0.100854, -0.233726, 0.142399, 0.11116, 0.112201, 0.112032, 0.110607, 0.107944, 0.111073, 0.11519, 0.12445, 0.13683, 0.134925, 0.118069, 0.129589, 0.12979, 0.117629, 0.14331]"
[S+](O)(c1nc2ncccc2cc1)c1sc(N)nc1,"[0.553981, -0.549546, 0.146317, -0.161157, 0.317326, -0.363266, 0.154502, -0.117419, -0.05909, 0.007196, -0.026758, -0.138564, -0.271934, -0.030844, 0.37621, -0.548522, -0.427631, 0.167221, 0.437029, 0.108674, 0.136505, 0.135925, 0.146473, 0.151438, 0.370956, 0.362274, 0.122703]"
O=C(OCC)Cc1cc(OC)c2c(c1)C=CC(C)(C)O2,"[-0.535484, 0.634597, -0.308746, 0.126662, -0.377163, -0.314787, 0.120596, -0.286529, 0.157424, -0.193188, -0.13142, 0.126185, -0.004092, -0.223338, -0.128518, -0.195802, 0.39517, -0.424074, -0.430132, -0.262705, 0.061901, 0.068277, 0.114895, 0.119897, 0.116808, 0.124084, 0.128837, 0.11739, 0.097424, 0.100139, 0.108425, 0.11321, 0.11638, 0.120001, 0.12319, 0.121839, 0.128694, 0.121947, 0.125182, 0.126825]"
O=C1N(CCCOC)C(c2ccccc2)C(C(=O)c2occc2)=C1O,"[-0.536387, 0.408356, -0.181285, -0.005787, -0.186307, 0.069201, -0.262103, -0.135968, 0.067039, 0.051272, -0.140409, -0.094809, -0.103719, -0.091054, -0.135138, -0.201174, 0.38571, -0.461012, 0.071703, -0.130386, 0.074835, -0.2042, -0.158326, 0.173687, -0.413347, 0.075466, 0.088412, 0.090001, 0.094081, 0.048885, 0.047171, 0.098974, 0.078144, 0.077192, 0.086669, 0.107216, 0.105717, 0.101692, 0.105411, 0.11423, 0.119828, 0.148081, 0.151685, 0.400754]"
O=C1CCOc2cc(Br)cc(Br)c21,"[-0.462766, 0.480704, -0.303576, 0.079383, -0.236463, 0.298885, -0.268982, 0.171608, -0.097234, -0.233311, 0.152976, -0.081569, -0.22472, 0.135355, 0.13098, 0.087879, 0.074233, 0.155618, 0.141]"
COCc1c(C(=O)O)nnn1C(C)C(=O)Nc1ccccc1C,"[-0.138936, -0.229251, 0.003957, 0.1164, -0.115666, 0.643181, -0.527157, -0.522466, -0.224953, -0.105101, 0.084657, 0.011583, -0.369652, 0.510854, -0.526205, -0.416626, 0.169179, -0.183075, -0.097079, -0.102901, -0.152979, 0.089874, -0.36967, 0.087476, 0.107257, 0.091509, 0.086219, 0.092444, 0.413443, 0.103779, 0.13911, 0.121187, 0.131736, 0.277466, 0.12252, 0.103847, 0.102905, 0.111093, 0.115106, 0.127699, 0.117236]"
O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O,"[-0.828083, 1.543215, -0.70508, -0.693076, -0.477335, 0.037894, 0.105509, -0.33832, 0.399627, -0.576052, -0.020242, -0.459368, 1.555689, -0.853153, -0.713118, -0.724802, 0.097278, -0.553504, 0.131043, -0.568358, 0.474963, 0.471651, 0.095249, 0.08859, 0.091679, 0.435187, 0.105034, 0.11483, 0.416863, 0.384326, 0.09761, 0.417238, 0.060374, 0.386638]"
Nc1nc(S(=O)(=O)Cc2ccccc2)nn1Cc1ccc(F)cc1,"[-0.659264, 0.471351, -0.509269, 0.129071, 1.080224, -0.567998, -0.571604, -0.345951, 0.117508, -0.13996, -0.091512, -0.097147, -0.09219, -0.142754, -0.348184, 0.052255, -0.07575, 0.041005, -0.123113, -0.224013, 0.304472, -0.164081, -0.216445, -0.09707, 0.320998, 0.354022, 0.150268, 0.149942, 0.115346, 0.104473, 0.106345, 0.106405, 0.118034, 0.121191, 0.098443, 0.116405, 0.145431, 0.144803, 0.118315]"
CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cccs1,"[-0.363507, 0.120608, -0.298173, 0.589325, -0.517921, -0.207981, 0.330729, -0.41032, -0.419045, 0.33395, -0.413665, -0.205297, 0.595847, -0.526923, -0.291035, 0.126609, -0.362881, 0.113643, -0.019195, -0.150036, -0.105215, -0.191924, 0.094535, 0.114576, 0.116312, 0.119591, 0.070345, 0.062865, 0.133445, 0.134787, 0.140445, 0.139441, 0.136976, 0.130267, 0.067492, 0.06454, 0.1165, 0.108547, 0.114658, 0.133294, 0.122842, 0.15095]"
Cc1cc(=O)n(C[C@]2(O)C[C@@H]3CC[C@H](C2)N3)nc1-c1ccccc1,"[-0.369164, 0.150937, -0.28971, 0.467977, -0.568023, 0.068618, -0.141478, 0.356002, -0.583411, -0.281249, 0.172917, -0.184664, -0.184184, 0.171161, -0.272959, -0.485386, -0.23289, 0.082686, 0.044357, -0.13437, -0.093909, -0.101988, -0.091966, -0.128698, 0.129293, 0.128321, 0.127162, 0.148816, 0.106588, 0.097693, 0.346826, 0.083932, 0.087449, 0.049855, 0.076878, 0.069495, 0.074423, 0.069979, 0.048472, 0.09753, 0.090793, 0.260368, 0.112185, 0.105849, 0.104965, 0.103198, 0.109325]"
CNC(CN1CCN(S(C)(=O)=O)CC1)C(N)=O,"[-0.180555, -0.413769, 0.003358, -0.07112, -0.183136, -0.046136, -0.025952, -0.33305, 1.21449, -0.531469, -0.601026, -0.601497, -0.040914, -0.056106, 0.572096, -0.679925, -0.592977, 0.086472, 0.074093, 0.102676, 0.246839, 0.076864, 0.063751, 0.077882, 0.06292, 0.081987, 0.081535, 0.075865, 0.187146, 0.18575, 0.191627, 0.100325, 0.073163, 0.067169, 0.090044, 0.299756, 0.341823]"
C#CCN(CC#C)Cc1cccc(OC)c1OC(F)F,"[-0.390866, 0.01721, -0.016496, -0.186578, -0.010041, 0.018565, -0.407762, -0.069637, 0.005186, -0.165909, -0.07922, -0.237888, 0.169307, -0.194314, -0.133413, 0.09376, -0.33518, 0.608886, -0.236759, -0.240586, 0.256303, 0.11085, 0.086147, 0.107843, 0.09475, 0.253088, 0.092484, 0.071354, 0.102496, 0.115871, 0.125618, 0.102879, 0.113769, 0.102106, 0.056179]"
CN1CCN(Cc2nc(C(C)(C)N)no2)C(=O)C1=O,"[-0.221845, -0.079048, -0.072667, -0.057704, -0.151277, -0.121914, 0.392757, -0.456034, 0.27248, 0.334422, -0.395821, -0.421932, -0.728563, -0.265262, -0.099262, 0.400572, -0.492482, 0.37277, -0.519811, 0.124856, 0.112525, 0.105965, 0.074244, 0.107174, 0.107096, 0.083235, 0.139349, 0.128464, 0.125084, 0.1224, 0.124791, 0.118651, 0.121457, 0.124594, 0.290002, 0.300735]"
COc1cc(C(O)C(C)CC#N)cc(OC)c1OC,"[-0.131579, -0.184166, 0.185809, -0.312976, 0.067849, 0.182583, -0.561226, 0.015407, -0.362676, -0.200197, 0.340579, -0.496937, -0.301757, 0.190854, -0.191602, -0.129132, 0.006456, -0.20697, -0.140691, 0.110853, 0.099859, 0.099539, 0.118099, 0.063801, 0.377272, 0.069013, 0.110161, 0.113577, 0.113727, 0.128697, 0.130325, 0.122403, 0.100323, 0.096156, 0.094128, 0.092796, 0.084701, 0.104942]"
Cc1c(N)ccc2c1N(C)S(=O)(=O)C21CCCC1,"[-0.348961, -0.060844, 0.260352, -0.667361, -0.268781, -0.106375, -0.104758, 0.100843, -0.252521, -0.195586, 1.110053, -0.569198, -0.562374, 0.00937, -0.169309, -0.119213, -0.119663, -0.169158, 0.124233, 0.115673, 0.11053, 0.326596, 0.322441, 0.119031, 0.108417, 0.099078, 0.121126, 0.115133, 0.096278, 0.094438, 0.072772, 0.070931, 0.073172, 0.07131, 0.096473, 0.095851]"
CCC(NS(=O)(=O)c1ccc(C)cc1)n1nnc2ccccc12,"[-0.319608, -0.146535, 0.261677, -0.600881, 1.169002, -0.574038, -0.573763, -0.139357, -0.076897, -0.146834, 0.195072, -0.383945, -0.148862, -0.058862, -0.009619, -0.098357, -0.279829, 0.109379, -0.129475, -0.105605, -0.077157, -0.164606, 0.072002, 0.113338, 0.105789, 0.106661, 0.095063, 0.100566, 0.074777, 0.328135, 0.119638, 0.117136, 0.118935, 0.127646, 0.122532, 0.121312, 0.115891, 0.126121, 0.10643, 0.10757, 0.119557]"
Cc1sc(=[N+]2CCCCC2)sc1SCC(=O)O,"[-0.372811, 0.101537, 0.091704, 0.095823, 0.009898, -0.042157, -0.140593, -0.125838, -0.140808, -0.043943, 0.107573, -0.099477, 0.017415, -0.34505, 0.700112, -0.540858, -0.563444, 0.150364, 0.156649, 0.15653, 0.114808, 0.124479, 0.082989, 0.102809, 0.078125, 0.07852, 0.101587, 0.086104, 0.119715, 0.11499, 0.166586, 0.187166, 0.469498]"
Fc1nc(C(=O)N)ccc1-c1oc2c(cc(OC)cc2)c1,"[-0.152114, 0.420934, -0.420754, 0.135142, 0.565501, -0.576131, -0.685741, -0.154785, -0.032266, -0.116595, 0.210266, -0.204886, 0.179566, 0.039284, -0.254725, 0.245851, -0.220672, -0.130812, -0.226232, -0.16865, -0.279084, 0.336246, 0.363563, 0.137855, 0.127094, 0.143265, 0.109432, 0.094639, 0.095501, 0.119594, 0.137808, 0.161909]"
CC(O)(c1ccccc1)c1nc(-c2ccccc2)nn1-c1ccccn1,"[-0.435279, 0.306144, -0.562811, 0.030363, -0.123455, -0.103225, -0.107576, -0.108013, -0.126383, 0.229271, -0.442968, 0.289943, 0.02205, -0.11135, -0.098036, -0.093581, -0.097387, -0.121767, -0.347596, 0.040893, 0.317603, -0.202366, -0.016364, -0.16105, 0.102282, -0.359299, 0.131491, 0.120104, 0.134292, 0.351702, 0.101604, 0.103016, 0.100549, 0.10291, 0.112903, 0.111495, 0.108008, 0.104928, 0.108149, 0.112424, 0.132779, 0.122713, 0.124363, 0.096527]"
O=C(O)Cc1ccc(OCCN2C(=O)COc3ccsc32)cc1,"[-0.579067, 0.712744, -0.55742, -0.318872, 0.088207, -0.116842, -0.237919, 0.264932, -0.24427, 0.038511, -0.047481, -0.135962, 0.491967, -0.529664, -0.066094, -0.206796, 0.136726, -0.199655, -0.192363, 0.053366, -0.045721, -0.212075, -0.130036, 0.420502, 0.132587, 0.12736, 0.114454, 0.123, 0.077197, 0.062654, 0.098495, 0.10664, 0.120565, 0.099826, 0.155116, 0.156932, 0.129061, 0.109393]"
Clc1ccc(C(OC2CCNCC2)c2ccccn2)cc1,"[-0.15233, 0.153513, -0.160362, -0.105519, 0.029936, 0.084539, -0.325063, 0.209949, -0.225768, 0.02596, -0.452763, 0.021985, -0.22526, 0.210651, -0.171698, -0.035443, -0.160561, 0.095525, -0.380281, -0.112372, -0.159656, 0.12783, 0.11098, 0.06069, 0.031689, 0.09358, 0.077198, 0.062659, 0.05996, 0.239836, 0.051111, 0.061988, 0.086947, 0.087047, 0.122219, 0.112783, 0.117705, 0.084647, 0.114496, 0.131655]"
O=S(=O)(CC(F)(F)F)N1CCC2(CCNCC2)C1,"[-0.57038, 1.16898, -0.569078, -0.529612, 0.832158, -0.254042, -0.248224, -0.251404, -0.296587, -0.007084, -0.201208, 0.150268, -0.218617, 0.017007, -0.448034, 0.01449, -0.218901, -0.06918, 0.199039, 0.200032, 0.090465, 0.060657, 0.089747, 0.093623, 0.081555, 0.080733, 0.061547, 0.065184, 0.238819, 0.066182, 0.058792, 0.077445, 0.084964, 0.080773, 0.069891]"
CCCCN=C(N)Nc1nc(-c2cccc(CNC(C)=O)c2)co1,"[-0.327161, -0.069116, -0.152471, 0.045003, -0.52074, 0.566799, -0.711384, -0.482121, 0.537753, -0.539265, 0.115328, 0.060476, -0.145137, -0.086064, -0.148798, 0.077457, -0.013753, -0.434939, 0.623459, -0.480457, -0.594654, -0.179131, -0.087152, -0.186467, 0.09678, 0.099062, 0.094951, 0.058648, 0.059817, 0.073359, 0.068424, 0.062471, 0.043375, 0.335024, 0.330703, 0.334685, 0.108912, 0.104273, 0.110728, 0.075587, 0.095679, 0.296821, 0.147368, 0.140769, 0.146981, 0.107624, 0.140494]"
Nc1nc(Cl)c(Br)c(N2CCOCC2)n1,"[-0.659535, 0.622213, -0.497309, 0.318539, -0.091746, -0.169681, -0.045737, 0.365313, -0.236912, -0.067239, 0.041735, -0.291076, 0.040985, -0.065089, -0.519192, 0.355006, 0.353522, 0.053951, 0.092702, 0.053257, 0.074521, 0.076924, 0.052741, 0.092379, 0.049728]"
CS(=O)(=O)c1cccc2c1C(C(=O)O)CNC2,"[-0.529937, 1.148378, -0.590044, -0.598261, -0.155949, -0.091564, -0.087436, -0.118127, 0.037521, 0.066412, -0.19915, 0.682969, -0.574867, -0.548624, 0.002633, -0.426047, -0.030164, 0.193785, 0.180542, 0.180536, 0.115175, 0.116174, 0.114359, 0.112694, 0.422229, 0.084821, 0.074054, 0.25018, 0.086149, 0.081559]"
C=CCN1CCN(C(C)C)C(=O)[C@]12CCN(c1cnccn1)C2,"[-0.342845, -0.038974, -0.033401, -0.253736, -0.058737, -0.047032, -0.175906, 0.213772, -0.392132, -0.394092, 0.412817, -0.555251, 0.108598, -0.205066, -0.020678, -0.131924, 0.281851, -0.047614, -0.277674, -0.024632, 0.062371, -0.37325, -0.092639, 0.137412, 0.132824, 0.098994, 0.085209, 0.059888, 0.083435, 0.084742, 0.083131, 0.061562, 0.062035, 0.1216, 0.117288, 0.107206, 0.120728, 0.106407, 0.116083, 0.100779, 0.104135, 0.074409, 0.082091, 0.099906, 0.092597, 0.09255, 0.076733, 0.084431]"
CC(CO)N1Cc2cccc(NC(=O)Cc3ccc(F)c(F)c3)c2C1,"[-0.384725, 0.109258, 0.056252, -0.551271, -0.248051, -0.077794, 0.056682, -0.163101, -0.089256, -0.202686, 0.188764, -0.438985, 0.580128, -0.540032, -0.316968, 0.126849, -0.136995, -0.192747, 0.168527, -0.135135, 0.185702, -0.134326, -0.268842, -0.035818, -0.060016, 0.107566, 0.114484, 0.110233, 0.047342, 0.056547, 0.062053, 0.364887, 0.073586, 0.08883, 0.114725, 0.10472, 0.117557, 0.305208, 0.12906, 0.13121, 0.120538, 0.149506, 0.149851, 0.06781, 0.088874]"
O=C(NCc1cccnc1)N1CC2CC(F)C(O)C2C1,"[-0.600614, 0.619656, -0.460816, 0.004789, 0.031125, -0.089558, -0.143627, 0.085301, -0.345286, 0.03076, -0.26632, -0.048095, 0.000113, -0.247161, 0.189236, -0.215333, 0.158323, -0.5563, -0.099218, -0.041213, 0.295843, 0.09681, 0.070859, 0.115176, 0.119706, 0.084693, 0.089399, 0.068288, 0.076328, 0.070053, 0.092755, 0.104562, 0.037629, 0.064525, 0.376072, 0.077773, 0.078068, 0.075699]"
S=C(NC(=O)c1ccc(CC)cc1)c1c(O)cccc1,"[-0.326151, 0.290531, -0.402296, 0.562029, -0.474584, -0.074953, -0.109928, -0.150258, 0.121498, -0.124836, -0.320162, -0.150466, -0.098766, -0.14441, 0.295317, -0.485501, -0.216484, -0.064797, -0.136427, -0.08889, 0.305819, 0.115142, 0.114961, 0.081316, 0.081169, 0.102733, 0.103484, 0.104363, 0.115997, 0.118334, 0.390686, 0.134383, 0.109367, 0.110453, 0.11133]"
NC(=O)[C@@]1(n2cc(C(=O)O)nn2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-0.631389, 0.527805, -0.533299, 0.163026, 0.072692, -0.034311, -0.05715, 0.636897, -0.530069, -0.518375, -0.221099, -0.090715, -0.327907, 0.082319, 0.060046, -0.535476, 0.107039, -0.551185, 0.123694, -0.542932, 0.105726, -0.536273, 0.364748, 0.332643, 0.168381, 0.407507, 0.057953, 0.080565, 0.065628, 0.378863, 0.059998, 0.389984, 0.068999, 0.378406, 0.093041, 0.384221]"
Nc1ccccc1-n1c(N)nc2cc3c(cc12)OCCO3,"[-0.649759, 0.23631, -0.226869, -0.079179, -0.145913, -0.14481, 0.060026, -0.169003, 0.491845, -0.674344, -0.570546, 0.157839, -0.272684, 0.125926, 0.13586, -0.286201, 0.087744, -0.243085, 0.014116, 0.014645, -0.2467, 0.306128, 0.329697, 0.122965, 0.106982, 0.105098, 0.120618, 0.342935, 0.32839, 0.147513, 0.141559, 0.091709, 0.074339, 0.074835, 0.092012]"
Oc1ccccc1NC=Cc1nnnn1-c1ccccc1,"[-0.478373, 0.238036, -0.244198, -0.085402, -0.119196, -0.182773, 0.095856, -0.273189, 0.147628, -0.363679, 0.287305, -0.357048, -0.090763, -0.181364, 0.02756, 0.156268, -0.159819, -0.073085, -0.105028, -0.077241, -0.168424, 0.413932, 0.130744, 0.108307, 0.105189, 0.123056, 0.300804, 0.112044, 0.129642, 0.127278, 0.110311, 0.108983, 0.11048, 0.126157]"
Cc1nc(-c2c(C(F)(F)F)oc3cc(O)cc(C)c3c2=O)cs1,"[-0.39352, 0.268529, -0.398158, 0.190995, -0.140701, 0.05401, 0.725681, -0.23841, -0.227463, -0.237971, -0.150123, 0.283531, -0.347388, 0.377479, -0.491817, -0.338726, 0.226143, -0.377149, -0.230046, 0.412138, -0.45597, -0.238845, 0.031128, 0.1478, 0.140624, 0.139864, 0.168548, 0.415855, 0.137723, 0.131505, 0.129947, 0.116822, 0.167967]"
Cc1nc2c(C#N)c(C)nn2c(Cl)c1Cc1ccc(C#N)cc1,"[-0.406158, 0.332542, -0.407115, 0.275763, -0.220346, 0.322647, -0.466619, 0.279485, -0.392774, -0.355148, 0.082307, 0.182578, -0.018223, -0.104349, -0.19285, 0.133336, -0.144957, -0.095556, 0.04054, 0.276422, -0.447861, -0.095731, -0.139005, 0.143429, 0.145263, 0.132248, 0.145622, 0.145003, 0.145877, 0.113019, 0.109174, 0.121991, 0.12371, 0.130596, 0.105143]"
S1CCN(c2nc(C3CC3)nc(NC3CC3)c2OC)CC1,"[-0.160245, -0.152286, -0.027141, -0.121067, 0.27176, -0.516799, 0.416683, -0.093514, -0.21592, -0.216164, -0.524916, 0.309871, -0.399846, 0.129972, -0.270874, -0.263902, -0.054, -0.193477, -0.136909, -0.006738, -0.164843, 0.092247, 0.105719, 0.074845, 0.096806, 0.098599, 0.110819, 0.11159, 0.109792, 0.112256, 0.282612, 0.072882, 0.119361, 0.112462, 0.113326, 0.120709, 0.091874, 0.107706, 0.091778, 0.071284, 0.069843, 0.130978, 0.092863]"
Brc1c(=O)[nH]c(=O)n([C@@H]2O[C@H](C#N)[C@@H](OC(=O)C)C2)c1,"[-0.06697, -0.14102, 0.552663, -0.525565, -0.476841, 0.639688, -0.57279, -0.192468, 0.304226, -0.291185, 0.115669, 0.252763, -0.398901, 0.178392, -0.322991, 0.688824, -0.540998, -0.499161, -0.288621, 0.053832, 0.364045, 0.074807, 0.116911, 0.07922, 0.16961, 0.164876, 0.156311, 0.134268, 0.142527, 0.128881]"
Cc1ccc2nc(NCC3CC3)n3c(C)nnc3c2c1,"[-0.375557, 0.150919, -0.140546, -0.164485, 0.213592, -0.497552, 0.483409, -0.415422, 0.017643, -0.028579, -0.231598, -0.247146, -0.179812, 0.331475, -0.42104, -0.313034, -0.305928, 0.25029, -0.068903, -0.166211, 0.120181, 0.117748, 0.121817, 0.109483, 0.120046, 0.274134, 0.068, 0.077373, 0.084635, 0.112963, 0.113131, 0.113383, 0.114622, 0.142477, 0.160093, 0.141066, 0.117331]"
CC1=CC(CO)C(C(C)C)CC1Cc1nnc(-c2cncn2C)o1,"[-0.370129, 0.095615, -0.212626, -0.021796, 0.096612, -0.552527, -0.032875, 0.095745, -0.364723, -0.363095, -0.186755, 0.00862, -0.250929, 0.389257, -0.321326, -0.303826, 0.312522, -0.039904, -0.029942, -0.403365, 0.084992, 0.069974, -0.232635, -0.231645, 0.110647, 0.113698, 0.117523, 0.093272, 0.068482, 0.038792, 0.040477, 0.369228, 0.055358, 0.036235, 0.105675, 0.10039, 0.104061, 0.101527, 0.099605, 0.102004, 0.076128, 0.08177, 0.068575, 0.125276, 0.125434, 0.128936, 0.127245, 0.129429, 0.122788, 0.122207]"
COC(=O)C(CO)NCc1cccc(C)c1Cl,"[-0.123863, -0.270184, 0.552037, -0.517849, -0.039498, 0.075277, -0.543035, -0.420059, -0.013519, 0.028954, -0.156228, -0.096993, -0.160782, 0.106832, -0.371712, 0.032461, -0.087095, 0.112748, 0.101529, 0.103409, 0.082319, 0.054416, 0.078448, 0.369341, 0.266347, 0.069024, 0.082007, 0.108526, 0.104716, 0.11159, 0.124184, 0.11925, 0.117403]"
S1(=O)(=O)OC[C@@H](Cc2ccccc2)[C@H](CC=C)N1,"[1.326859, -0.596059, -0.553452, -0.347433, 0.059301, -0.076103, -0.199592, 0.107071, -0.153298, -0.093543, -0.113169, -0.092644, -0.159468, 0.165982, -0.183451, -0.023369, -0.350855, -0.609935, 0.089583, 0.071195, 0.07967, 0.0923, 0.093713, 0.106192, 0.104694, 0.104376, 0.104013, 0.107236, 0.042925, 0.102514, 0.100495, 0.091812, 0.140088, 0.134213, 0.32814]"
COc1cc2c(cc1N)C(C)(C)S(=O)(=O)N(C1CC1)C2,"[-0.131483, -0.19951, 0.15065, -0.278351, 0.016408, 0.003065, -0.255357, 0.194401, -0.653503, 0.071218, -0.379438, -0.382121, 1.098545, -0.584574, -0.565574, -0.322477, 0.106946, -0.253188, -0.244974, -0.042264, 0.097925, 0.097777, 0.108621, 0.119558, 0.119955, 0.322478, 0.312419, 0.130454, 0.118558, 0.122818, 0.132361, 0.126111, 0.12898, 0.062876, 0.123285, 0.116829, 0.126662, 0.12038, 0.095428, 0.068108]"
O=C(N)C1C(=O)c2c(cccc2)C1c1ccccc1,"[-0.571706, 0.62976, -0.694501, -0.256446, 0.442073, -0.4627, -0.097917, 0.083439, -0.142996, -0.056565, -0.108043, -0.071353, -0.062656, 0.079653, -0.146458, -0.09279, -0.114986, -0.094759, -0.15197, 0.349059, 0.329924, 0.141591, 0.119589, 0.110027, 0.109523, 0.112059, 0.098758, 0.110889, 0.103462, 0.102877, 0.10387, 0.099294]"
NC1(c2nnnn2-c2ccc(Br)cc2)CCCCC1,"[-0.704288, 0.251469, 0.180454, -0.323734, -0.079002, -0.159409, 0.037135, 0.134415, -0.127531, -0.119231, 0.11872, -0.118003, -0.118141, -0.126762, -0.19363, -0.112106, -0.125977, -0.112563, -0.192707, 0.301729, 0.299991, 0.141726, 0.133909, 0.132675, 0.139866, 0.092521, 0.070887, 0.069311, 0.069779, 0.067454, 0.06888, 0.069965, 0.069604, 0.092404, 0.07019]"
NC(=O)CC1=CN=C2C=CC(OCc3ccccc3)=CC12,"[-0.698596, 0.651897, -0.612629, -0.301361, 0.049585, -0.054701, -0.393696, 0.251179, -0.160979, -0.135555, 0.233783, -0.236071, 0.0299, 0.064595, -0.151739, -0.093824, -0.108446, -0.089911, -0.140532, -0.294975, -0.056544, 0.353184, 0.327198, 0.134774, 0.126941, 0.120819, 0.130648, 0.134886, 0.073884, 0.075529, 0.1091, 0.104228, 0.104845, 0.102355, 0.112367, 0.117977, 0.119885]"
COC(=O)c1ccc(-n2cnc(C(F)(F)F)n2)nc1,"[-0.127661, -0.248907, 0.569524, -0.518035, -0.110644, -0.01227, -0.202983, 0.30837, 0.088608, 0.128094, -0.378738, 0.09807, 0.749577, -0.234092, -0.238545, -0.235828, -0.264868, -0.354779, 0.123184, 0.113978, 0.107925, 0.108114, 0.130428, 0.145176, 0.142648, 0.113657]"
COc1ccc(Br)cc1CC(C)(C)O,"[-0.132231, -0.195939, 0.199751, -0.220807, -0.127232, 0.09199, -0.157523, -0.191025, 0.044036, -0.236997, 0.438492, -0.437004, -0.435112, -0.604919, 0.097006, 0.111454, 0.097757, 0.120917, 0.12397, 0.112788, 0.102077, 0.101502, 0.117961, 0.123104, 0.118146, 0.122512, 0.116816, 0.118974, 0.379537]"
O=C1c2occ(CO)c2[C@@H](O)[C@@]2(C)[C@H]1C[C@H](O)C[C@@H]2C,"[-0.455903, 0.38881, 0.022393, -0.12081, 0.017316, -0.039172, 0.106017, -0.556384, -0.098174, 0.182663, -0.515464, 0.06822, -0.390173, -0.123134, -0.231223, 0.258958, -0.586848, -0.243942, 0.042342, -0.365776, 0.126521, 0.059518, 0.057471, 0.386484, 0.067621, 0.36662, 0.114509, 0.124493, 0.111237, 0.091037, 0.08993, 0.092995, 0.046564, 0.373762, 0.087391, 0.085078, 0.04786, 0.105049, 0.100456, 0.105691]"
CCc1cnc(NC(=O)OCC(Cl)(Cl)Cl)s1,"[-0.322156, -0.09768, -0.005647, -0.03781, -0.420281, 0.319617, -0.446282, 0.705605, -0.546889, -0.297649, -0.041658, 0.28829, -0.093532, -0.114582, -0.116939, 0.008355, 0.104358, 0.101808, 0.104969, 0.093515, 0.086794, 0.119556, 0.356926, 0.127923, 0.123389]"
S(=O)(=O)(Oc1c2[nH]ncc2ccc1)C(F)(F)F,"[1.029026, -0.453534, -0.481058, -0.317206, 0.186227, 0.048853, -0.1516, -0.228398, -0.059532, -0.004167, -0.121665, -0.098852, -0.187331, 0.588663, -0.190334, -0.187756, -0.191233, 0.3077, 0.132734, 0.122779, 0.112394, 0.14429]"
C[C@@H]1[C@@H]2c3ccccc3[C@@H](c3ccccc32)[C@H]1C(=O)N=NN(C)C,"[-0.360766, 0.045032, -0.079518, 0.04232, -0.152308, -0.107719, -0.110975, -0.149594, 0.035877, -0.060692, 0.038093, -0.13691, -0.112981, -0.108103, -0.155357, 0.033189, -0.150326, 0.537104, -0.5172, -0.389522, -0.017521, 0.178174, -0.269196, -0.27257, 0.102854, 0.10385, 0.105205, 0.052649, 0.085075, 0.106604, 0.097298, 0.100073, 0.10926, 0.088471, 0.111855, 0.100577, 0.097284, 0.106428, 0.10484, 0.13323, 0.124219, 0.121754, 0.13336, 0.126867, 0.129716]"
Cc1c(S(=O)(=O)N(C)C(C)CO)cnn1-c1ccc(F)cc1,"[-0.40777, 0.221891, -0.305735, 1.143822, -0.578135, -0.570529, -0.320961, -0.203391, 0.128959, -0.38948, 0.067701, -0.543001, 0.024261, -0.294286, 0.087161, 0.126297, -0.13403, -0.212658, 0.301431, -0.160414, -0.21003, -0.124667, 0.138516, 0.139835, 0.154897, 0.120529, 0.097801, 0.102416, 0.063503, 0.118556, 0.112224, 0.119562, 0.069218, 0.046783, 0.371559, 0.135561, 0.130723, 0.147878, 0.1498, 0.134201]"
C#Cc1cc(Cl)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2,"[-0.327844, 0.004766, 0.033948, -0.151214, 0.136479, -0.127402, -0.160026, -0.006615, 0.19734, -0.201563, 0.008939, 0.708408, -0.236603, -0.231864, -0.238941, -0.14014, 0.640371, -0.547842, -0.540679, -0.045022, 0.248915, 0.14271, 0.140296, 0.125874, 0.427912, 0.139797]"
Cc1cccc(-c2cc3[nH]c4c(c(=O)n3n2)SCC4)c1,"[-0.376357, 0.162479, -0.169757, -0.086777, -0.1365, 0.053389, 0.175481, -0.399343, 0.279936, -0.326368, 0.241816, -0.245212, 0.478765, -0.492117, -0.004243, -0.330649, -0.064366, -0.120376, -0.170578, -0.198431, 0.119671, 0.118439, 0.117253, 0.107915, 0.106246, 0.110809, 0.164066, 0.334864, 0.106979, 0.109201, 0.112154, 0.112071, 0.109537]"
CC1CCCC(C)N1COc1ccc(C(=O)O)cc1,"[-0.395611, 0.171182, -0.175301, -0.109578, -0.187053, 0.18698, -0.390302, -0.283394, 0.133399, -0.250094, 0.294322, -0.219051, -0.062174, -0.117086, 0.641126, -0.582211, -0.55765, -0.047924, -0.245116, 0.106687, 0.111151, 0.114405, 0.034066, 0.079815, 0.07119, 0.067804, 0.068056, 0.080233, 0.06657, 0.041438, 0.103352, 0.108747, 0.109307, 0.047638, 0.068102, 0.136076, 0.113373, 0.427921, 0.117105, 0.122498]"
O=C(O)CC1N=C(COc2ccc(Cl)cc2)OC1=O,"[-0.561528, 0.70091, -0.552086, -0.305084, 0.056835, -0.467906, 0.424782, -0.035982, -0.229346, 0.253266, -0.182832, -0.134543, 0.12807, -0.151579, -0.128296, -0.222301, -0.305489, 0.575521, -0.455647, 0.433335, 0.139611, 0.155987, 0.124086, 0.109007, 0.107424, 0.137179, 0.129213, 0.129428, 0.127964]"
Cc1nn(-c2ccccc2)c(N)c1SCC1CCCO1,"[-0.378168, 0.239184, -0.398811, 0.023463, 0.168253, -0.180459, -0.0785, -0.113543, -0.078486, -0.167921, 0.31069, -0.651677, -0.271246, -0.082695, -0.217602, 0.209614, -0.195944, -0.154809, 0.077162, -0.331981, 0.125786, 0.124823, 0.13335, 0.119025, 0.105806, 0.105491, 0.110633, 0.121535, 0.32924, 0.326145, 0.098555, 0.11503, 0.044069, 0.085868, 0.075684, 0.083797, 0.075568, 0.039219, 0.053851]"
c1ccc(-c2nnn(CN3CCCC3c3cccs3)n2)cc1,"[-0.090116, -0.092723, -0.11091, 0.02096, 0.248089, -0.27736, -0.125878, 0.220459, 0.02131, -0.215757, -0.027209, -0.143409, -0.163376, 0.1182, -0.022974, -0.195797, -0.120246, -0.215218, 0.056176, -0.329257, -0.115404, -0.095329, 0.103467, 0.109376, 0.111767, 0.091155, 0.106471, 0.073694, 0.060431, 0.084376, 0.074301, 0.080422, 0.081014, 0.063267, 0.127678, 0.120201, 0.148989, 0.10999, 0.109169]"
NCC(N1CCN(C2CCCC2)CC1)C(F)(F)F,"[-0.683526, 0.035184, -0.106259, -0.221566, -0.052042, -0.043602, -0.261887, 0.134739, -0.191543, -0.109042, -0.112358, -0.181794, -0.05551, -0.053219, 0.736938, -0.247697, -0.244321, -0.259148, 0.28939, 0.281808, 0.083239, 0.053759, 0.081778, 0.062002, 0.071889, 0.055498, 0.071206, 0.042079, 0.070805, 0.074822, 0.060805, 0.060261, 0.060765, 0.059703, 0.075289, 0.072425, 0.060853, 0.083127, 0.084778, 0.060371]"
Cc1n[nH]c2[nH]c3c(c(=O)c12)c(=O)n(C)c(=O)n3C,"[-0.385694, 0.268204, -0.337619, -0.194865, 0.309535, -0.351534, 0.35336, -0.379037, 0.451611, -0.503612, -0.293665, 0.527496, -0.5033, -0.209533, -0.196794, 0.579477, -0.561777, -0.150959, -0.221358, 0.131227, 0.13511, 0.136029, 0.327076, 0.327983, 0.124417, 0.114649, 0.118235, 0.117602, 0.118342, 0.149394]"
CC1Oc2cc(Cl)c(Br)c(Cl)c2NC1=O,"[-0.388809, 0.133931, -0.229507, 0.196092, -0.254053, 0.123927, -0.092956, -0.030913, -0.071166, 0.033811, -0.05719, 0.07349, -0.383049, 0.517165, -0.516733, 0.131095, 0.128473, 0.130287, 0.078797, 0.161731, 0.315576]"
[O-][n+]1c(N)c2c(nc1)n(C1OC(CO)C(O)C1O)cc2C(=O)N,"[-0.577423, 0.204372, 0.331846, -0.608189, -0.173251, 0.253499, -0.43277, 0.119087, -0.093213, 0.220417, -0.313472, 0.08369, 0.05712, -0.539708, 0.142219, -0.546481, 0.105777, -0.540846, -0.040536, -0.164873, 0.6102, -0.567632, -0.702502, 0.340421, 0.34582, 0.117291, 0.071658, 0.061838, 0.054621, 0.082723, 0.368358, 0.083325, 0.365412, 0.067978, 0.387684, 0.132685, 0.351551, 0.341303]"
CC(Cc1ccc(Cl)cc1)N(C)S(N)(=O)=O,"[-0.394149, 0.184233, -0.228232, 0.10468, -0.126143, -0.157766, 0.151448, -0.151815, -0.162873, -0.129239, -0.327275, -0.199734, 1.298379, -0.800633, -0.616689, -0.59255, 0.11335, 0.12227, 0.122086, 0.057987, 0.090235, 0.099219, 0.119368, 0.127364, 0.129395, 0.113622, 0.107088, 0.119423, 0.096422, 0.365767, 0.364759]"
CCC(C)Oc1cccc(-c2cc(CNC)c(=O)[nH]n2)c1,"[-0.322535, -0.152973, 0.251851, -0.401474, -0.274117, 0.282981, -0.248278, -0.057112, -0.177159, 0.05595, 0.156475, -0.162089, -0.026183, -0.01522, -0.400618, -0.178335, 0.470351, -0.561964, -0.191978, -0.214225, -0.260483, 0.101911, 0.104883, 0.100421, 0.070013, 0.083361, 0.031428, 0.118696, 0.12086, 0.118942, 0.12283, 0.108064, 0.108205, 0.136271, 0.0808, 0.080678, 0.24414, 0.062896, 0.097851, 0.090901, 0.311328, 0.132657]"
SC1=NC(=O)/C(=C\c2cnccc2)N1C(=O)c1ccc(F)cc1,"[-0.119052, 0.363179, -0.530971, 0.528774, -0.454937, 0.02961, -0.119376, 0.049926, 0.075925, -0.339335, 0.089349, -0.144802, -0.085488, -0.197942, 0.524811, -0.464037, -0.075701, -0.074832, -0.218226, 0.315491, -0.158274, -0.220117, -0.06914, 0.190544, 0.137324, 0.090037, 0.08881, 0.117851, 0.120811, 0.124521, 0.151224, 0.151294, 0.12275]"
O=c1n(C2CC(O)C(CO)C2)cc(N(C)C)c(=O)[nH]1,"[-0.591147, 0.634744, -0.163333, 0.143322, -0.251431, 0.241924, -0.580397, -0.071101, 0.087159, -0.557276, -0.212483, 0.005578, -0.069402, -0.134009, -0.2236, -0.227699, 0.520478, -0.535588, -0.476466, 0.078049, 0.114931, 0.101047, 0.019891, 0.366045, 0.078525, 0.044254, 0.047809, 0.38725, 0.088581, 0.097587, 0.117273, 0.088828, 0.100194, 0.095813, 0.101186, 0.098906, 0.089661, 0.344898]"
F/C=C/[C@H]1O[C@@H](n2c3ncnc(N)c3nc2)[C@@H](O)[C@H]1O,"[-0.136596, 0.117002, -0.262412, 0.173738, -0.329419, 0.23109, -0.118128, 0.270596, -0.481537, 0.274698, -0.516312, 0.439835, -0.635694, -0.057657, -0.406341, 0.132103, 0.104598, -0.522709, 0.130389, -0.537724, 0.10141, 0.129962, 0.060795, 0.057505, 0.076094, 0.348397, 0.353874, 0.114615, 0.075248, 0.376192, 0.052933, 0.383454]"
O=C(OC)C1=CCON(c2ccccc2)C1c1ccccc1,"[-0.518301, 0.576378, -0.254904, -0.126172, -0.114715, -0.111303, 0.039878, -0.200834, -0.087497, 0.148358, -0.181201, -0.080526, -0.127255, -0.07731, -0.173225, 0.027845, 0.045042, -0.123954, -0.090026, -0.106378, -0.090332, -0.131861, 0.105306, 0.111459, 0.102015, 0.128594, 0.075851, 0.101236, 0.117649, 0.102856, 0.101339, 0.103105, 0.113979, 0.085527, 0.099424, 0.099786, 0.102198, 0.100903, 0.107066]"
O=C1OC(c2c[nH]c3ccccc3c2=O)c2ccccc21,"[-0.525084, 0.569941, -0.31671, 0.162094, -0.184726, 0.067405, -0.273983, 0.20519, -0.20484, -0.060243, -0.116627, -0.076353, -0.111019, 0.372239, -0.528364, 0.035059, -0.125615, -0.062289, -0.104888, -0.06837, -0.115115, 0.089615, 0.120154, 0.326427, 0.12594, 0.110783, 0.111219, 0.111658, 0.124163, 0.111768, 0.112752, 0.117816]"
CC(=NN=C1NC(=O)C[C@@H](C(=O)O)S1)c1cccs1,"[-0.416818, 0.300511, -0.254494, -0.320014, 0.326436, -0.413064, 0.608376, -0.5392, -0.286187, -0.109535, 0.672212, -0.543244, -0.517868, -0.064128, -0.053627, -0.145423, -0.112558, -0.190692, 0.071589, 0.130123, 0.131706, 0.13977, 0.328578, 0.141912, 0.139792, 0.134182, 0.429521, 0.132803, 0.124961, 0.154379]"
CC1=[N+](Cc2ccccc2)C(N)C(C2N=c3ccccc3=N2)C1C,"[-0.42962, 0.355758, -0.059531, -0.064752, 0.05734, -0.14779, -0.085633, -0.091468, -0.08551, -0.139644, 0.264913, -0.695978, -0.127974, 0.202669, -0.418033, 0.212675, -0.160018, -0.045634, -0.052724, -0.154754, 0.208297, -0.396413, -0.037121, -0.343431, 0.162206, 0.161928, 0.17536, 0.119364, 0.112695, 0.111683, 0.112479, 0.112447, 0.112499, 0.096331, 0.081264, 0.321902, 0.329304, 0.111089, 0.113331, 0.130036, 0.123229, 0.124339, 0.135238, 0.105563, 0.124629, 0.120859, 0.1366]"
O=C(N[C@@]12C[C@@H]3C[C@@H](C[C@@](Cl)(C3)C1)C2)N1CCOCC1,"[-0.585402, 0.627418, -0.513005, 0.309365, -0.25044, 0.055911, -0.198904, 0.053897, -0.240684, 0.271514, -0.261806, -0.242164, -0.282367, -0.247442, -0.262705, -0.05371, 0.039922, -0.301673, 0.047499, -0.062148, 0.290642, 0.086775, 0.097983, 0.058621, 0.076597, 0.082916, 0.057627, 0.095138, 0.093752, 0.094802, 0.093862, 0.104903, 0.104979, 0.100084, 0.086712, 0.072425, 0.071592, 0.082304, 0.051873, 0.062636, 0.056081, 0.103395, 0.071225]"
Nc1c(Br)sc2snc(C3CC3)c12,"[-0.623113, 0.241181, -0.172146, -0.048968, 0.087223, -0.075916, 0.178131, -0.398782, 0.247685, -0.064724, -0.226801, -0.214828, -0.139542, 0.318905, 0.310186, 0.104192, 0.114881, 0.122301, 0.122302, 0.117834]"
CC(NCC1(O)CCCCC1)C(C)n1cccn1,"[-0.382176, 0.14398, -0.449977, -0.060089, 0.326576, -0.597265, -0.224151, -0.112658, -0.121249, -0.110904, -0.223796, 0.088154, -0.383655, 0.138354, -0.094346, -0.251914, -0.019738, -0.32038, 0.111798, 0.113907, 0.116805, 0.031898, 0.209011, 0.065061, 0.067319, 0.367837, 0.087748, 0.090279, 0.058596, 0.073039, 0.064537, 0.064753, 0.071473, 0.057292, 0.089466, 0.0873, 0.073318, 0.121005, 0.124761, 0.119553, 0.132362, 0.139249, 0.116867]"
COc1cc(N)cc(Br)c1N1CCCC1,"[-0.130545, -0.194817, 0.229103, -0.386779, 0.351253, -0.666083, -0.332739, 0.064196, -0.0946, -0.029705, -0.18568, -0.013673, -0.138604, -0.13912, -0.012627, 0.108742, 0.095794, 0.096762, 0.128823, 0.328865, 0.330276, 0.131606, 0.042087, 0.055792, 0.069009, 0.063746, 0.06227, 0.069605, 0.041659, 0.055383]"
O=C(O)C(c1ccccc1)C(O)C1(O)CC=CCC1,"[-0.558146, 0.685197, -0.549009, -0.233153, 0.089095, -0.1442, -0.094334, -0.106762, -0.089388, -0.14411, 0.169217, -0.536619, 0.278725, -0.561613, -0.217096, -0.109515, -0.138944, -0.104673, -0.222277, 0.418775, 0.115174, 0.110156, 0.104693, 0.104449, 0.105636, 0.112763, 0.064942, 0.360597, 0.369767, 0.097627, 0.101306, 0.095618, 0.093381, 0.088701, 0.074822, 0.081454, 0.087747]"
O=C(O)C[C@@]1(O)c2cc(F)ccc2O[C@@H]2CCC[C@H]12,"[-0.52973, 0.710185, -0.546918, -0.422504, 0.333451, -0.565129, -0.067452, -0.23289, 0.273051, -0.171473, -0.218899, -0.179596, 0.208366, -0.298126, 0.197037, -0.188866, -0.11645, -0.139677, -0.143103, 0.427509, 0.156697, 0.137884, 0.37603, 0.144082, 0.140852, 0.129932, 0.042283, 0.079604, 0.089396, 0.065513, 0.07194, 0.079806, 0.074238, 0.08296]"
COc1cccc2c1c(C1(CN)CCCC1)cn2C,"[-0.13347, -0.17695, 0.230904, -0.301183, -0.087678, -0.2428, 0.113157, -0.159265, -0.051599, 0.101917, 0.005687, -0.702231, -0.173124, -0.116037, -0.118258, -0.176243, -0.143118, 0.029832, -0.22646, 0.099211, 0.110164, 0.10005, 0.120462, 0.108264, 0.118412, 0.057445, 0.049536, 0.281501, 0.277991, 0.073033, 0.064144, 0.058509, 0.0608, 0.056808, 0.062613, 0.074194, 0.077479, 0.124684, 0.130281, 0.111852, 0.109485]"
COc1c(C)cnc(Cn2cc(C(C)O)cn2)c1C,"[-0.134195, -0.230692, 0.163031, 0.017001, -0.359877, 0.035575, -0.388738, 0.174491, -0.110296, 0.177591, -0.146932, -0.094002, 0.290281, -0.414818, -0.579384, -0.063695, -0.321212, -0.016047, -0.350441, 0.092149, 0.093523, 0.110048, 0.119468, 0.121174, 0.125597, 0.091996, 0.106598, 0.108581, 0.134701, 0.051576, 0.115634, 0.11741, 0.116399, 0.372363, 0.118484, 0.115095, 0.1218, 0.119765]"
C=CCOc1c(CN[C@@H]2CC[C@H](N(C)C)C2)c(C)nn1C,"[-0.315953, -0.054092, 0.068742, -0.261689, 0.197473, -0.219274, 0.041053, -0.466925, 0.169107, -0.166458, -0.171236, 0.129057, -0.175125, -0.22768, -0.225065, -0.236595, 0.207514, -0.374842, -0.417344, 0.112476, -0.233938, 0.13714, 0.135345, 0.108385, 0.071016, 0.076742, 0.066234, 0.046427, 0.225485, 0.008014, 0.081872, 0.060597, 0.067569, 0.079622, 0.016854, 0.095893, 0.098217, 0.070306, 0.071857, 0.094673, 0.098827, 0.095339, 0.077459, 0.130488, 0.12155, 0.122809, 0.123335, 0.116015, 0.122723]"
s1c(N)nc(-c2ccccc2)c1C1(O)c2c(cccc2)N(C)C1=O,"[-0.029686, 0.39529, -0.643936, -0.496237, 0.170519, 0.051829, -0.129883, -0.103495, -0.106728, -0.105728, -0.107471, -0.150453, 0.215072, -0.502925, -0.110491, 0.143892, -0.198985, -0.074437, -0.134046, -0.080842, -0.121512, -0.198736, 0.414661, -0.488899, 0.350235, 0.354367, 0.110803, 0.100742, 0.101814, 0.102538, 0.115857, 0.380522, 0.117, 0.106234, 0.107504, 0.098376, 0.109674, 0.111584, 0.125977]"
C#CCN1CC(CCC)N(CCC)c2ccc(N)cc21,"[-0.377044, 0.020565, 0.002738, -0.172569, -0.083058, 0.09415, -0.185459, -0.070943, -0.325017, -0.208463, -0.023135, -0.10845, -0.326071, 0.062397, -0.170676, -0.256266, 0.289533, -0.681726, -0.33517, 0.113034, 0.25024, 0.085368, 0.104751, 0.071809, 0.07758, 0.038726, 0.079486, 0.077585, 0.065069, 0.066237, 0.098461, 0.100092, 0.095067, 0.061255, 0.064479, 0.069046, 0.073771, 0.098673, 0.098611, 0.099063, 0.107831, 0.114409, 0.317028, 0.307915, 0.119079]"
S=c1n(CC)c(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)n[nH]1,"[-0.57452, 0.316028, -0.105309, 0.042857, -0.35597, 0.280077, -0.310986, 0.431899, -0.455721, 0.17397, 0.017829, -0.014926, 0.045474, -0.210142, 0.558796, -0.548082, -0.410844, -0.151374, -0.126163, -0.114418, -0.149116, -0.316092, -0.169821, 0.088179, 0.07857, 0.112422, 0.116317, 0.125321, 0.158303, 0.15082, 0.325071, 0.09319, 0.086807, 0.073647, 0.074762, 0.073373, 0.075342, 0.088196, 0.092242, 0.333992]"
CC(CC#N)N(C)S(=O)(=O)c1c(Cl)cccc1C(F)(F)F,"[-0.39508, 0.181433, -0.23176, 0.333283, -0.474796, -0.312412, -0.202801, 1.096384, -0.539966, -0.534584, -0.159194, 0.154319, -0.061705, -0.130629, -0.033704, -0.09482, -0.093085, 0.75776, -0.232476, -0.235652, -0.254978, 0.117493, 0.133127, 0.130896, 0.065862, 0.139985, 0.137411, 0.108233, 0.113273, 0.122588, 0.138586, 0.126379, 0.130633]"
O=c1cc2n(c(=O)[nH]1)[C@H]1O[C@H]([C@@H](O)[C@H]1O)[C@@H]2CCO,"[-0.567086, 0.603193, -0.415456, 0.265371, -0.255418, 0.646118, -0.594371, -0.478806, 0.217666, -0.315606, 0.108968, 0.131932, -0.517791, 0.114163, -0.533866, -0.086126, -0.204444, 0.138097, -0.57905, 0.16284, 0.359302, 0.090098, 0.080908, 0.057707, 0.387501, 0.066575, 0.383633, 0.10361, 0.093472, 0.088381, 0.044034, 0.046378, 0.358073]"
Cc1ccc2oc(-c3ccccc3)cc(=NCC(=O)O)c2c1,"[-0.373458, 0.147245, -0.129165, -0.202102, 0.222534, -0.190241, 0.262104, 0.008798, -0.120987, -0.093565, -0.090031, -0.092741, -0.117602, -0.344599, 0.266225, -0.393015, -0.133832, 0.696351, -0.565309, -0.562997, -0.078992, -0.154149, 0.119937, 0.121874, 0.118581, 0.114953, 0.137208, 0.111868, 0.110004, 0.106786, 0.109333, 0.115501, 0.143651, 0.100915, 0.103299, 0.418745, 0.106874]"
O(N1C(N)=NC(N)=NC1(C)C)CC1Oc2c(cccc2)OC1,"[-0.163474, -0.160499, 0.554366, -0.663513, -0.666213, 0.612001, -0.698767, -0.656395, 0.441658, -0.431344, -0.426183, -0.027946, 0.136221, -0.261395, 0.140255, 0.139714, -0.191424, -0.108451, -0.109508, -0.192647, -0.23243, -0.018307, 0.354924, 0.314531, 0.337352, 0.341367, 0.113438, 0.1268, 0.129386, 0.114948, 0.126979, 0.119041, 0.098217, 0.075261, 0.073709, 0.130883, 0.105584, 0.103984, 0.130748, 0.100442, 0.086687]"
CN1CCCCC1c1ccccc1C1(C(=O)O)CC1,"[-0.226054, -0.19521, -0.026245, -0.145845, -0.117208, -0.166894, 0.069148, 0.018367, -0.130238, -0.098616, -0.109389, -0.136246, 0.018648, -0.026572, 0.656936, -0.549493, -0.541664, -0.232908, -0.22843, 0.094555, 0.072719, 0.096434, 0.062787, 0.038669, 0.072189, 0.072763, 0.064862, 0.072384, 0.079236, 0.078592, 0.045713, 0.093759, 0.103735, 0.104158, 0.105999, 0.417563, 0.124323, 0.120569, 0.123565, 0.123341]"
s1c(N)c(C(=O)OCC)c(C(=O)OCC)c1N,"[-0.030527, 0.237514, -0.63507, -0.251777, 0.59919, -0.52722, -0.303177, 0.121504, -0.366033, -0.252947, 0.600262, -0.527892, -0.30421, 0.125286, -0.369638, 0.238919, -0.634291, 0.330466, 0.336363, 0.062352, 0.066932, 0.11695, 0.112496, 0.114768, 0.060366, 0.066764, 0.117527, 0.113449, 0.115665, 0.329803, 0.336205]"
O=C(O)Cc1cc(-c2ccncc2)oc1C(F)(F)F,"[-0.537133, 0.696286, -0.558904, -0.299613, 0.083979, -0.276167, 0.192545, 0.063913, -0.174304, 0.092376, -0.351572, 0.097822, -0.173026, -0.137027, -0.066504, 0.754615, -0.240235, -0.25047, -0.236112, 0.424563, 0.151083, 0.148598, 0.162187, 0.122114, 0.091404, 0.089679, 0.129904]"
S=C1NC(/C=C/c2cc(OC)c(OC)c(OC)c2)=CC(C)(C)N1,"[-0.653086, 0.454904, -0.36663, 0.232752, -0.17665, -0.096101, 0.130193, -0.298139, 0.182617, -0.197108, -0.129487, 0.002934, -0.213772, -0.14281, 0.178871, -0.195904, -0.134296, -0.292164, -0.321067, 0.37851, -0.41802, -0.41481, -0.387673, 0.318366, 0.122276, 0.108158, 0.136198, 0.098362, 0.1009, 0.090206, 0.108776, 0.09687, 0.097205, 0.102205, 0.100534, 0.090453, 0.129145, 0.131461, 0.120905, 0.125025, 0.121317, 0.12487, 0.121535, 0.119541, 0.312626]"
CCc1ccc(C2C(c3ccccc3)NCN2Cc2ncc[nH]2)nc1,"[-0.320113, -0.117073, 0.058653, -0.098525, -0.169636, 0.19916, 0.001953, 0.097444, 0.046928, -0.1346, -0.094724, -0.107773, -0.089703, -0.134062, -0.469129, 0.098943, -0.231531, -0.115391, 0.308278, -0.465845, -0.058664, -0.081188, -0.275451, -0.387097, 0.036771, 0.101758, 0.102254, 0.100434, 0.077065, 0.077184, 0.110797, 0.10716, 0.070157, 0.066123, 0.093609, 0.096758, 0.096969, 0.098255, 0.100441, 0.262056, 0.081235, 0.045698, 0.085033, 0.100879, 0.114652, 0.11904, 0.312182, 0.082637]"
COc1cc2c(cc1OC)CC(CN)N(C)CC2,"[-0.133337, -0.21935, 0.139073, -0.25745, 0.064745, 0.057353, -0.257807, 0.135418, -0.239633, -0.130859, -0.218582, 0.085385, 0.013496, -0.697468, -0.21697, -0.222293, -0.02683, -0.184309, 0.100156, 0.087267, 0.094706, 0.125716, 0.128129, 0.091158, 0.090709, 0.10435, 0.089154, 0.088306, 0.043697, 0.061682, 0.066337, 0.278669, 0.288401, 0.069283, 0.103298, 0.097351, 0.062748, 0.062358, 0.086665, 0.089281]"
NC1C2COC(O2)C(N2CCN(c3ccccc3)CC2)C1O,"[-0.702854, 0.082113, 0.121782, -0.007873, -0.334777, 0.313177, -0.334759, -0.058476, -0.215214, -0.058565, -0.051727, -0.216395, 0.181603, -0.197102, -0.082196, -0.136906, -0.0833, -0.209325, -0.030953, -0.05538, 0.154315, -0.578709, 0.27919, 0.287978, 0.06427, 0.077152, 0.083793, 0.079568, 0.051092, 0.05661, 0.083655, 0.060061, 0.089332, 0.067999, 0.11703, 0.100046, 0.100945, 0.102469, 0.112643, 0.071797, 0.061722, 0.080948, 0.05451, 0.055802, 0.362908]"
Clc1c(C)ccc(N(C2=NC(=O)CS2)C)c1,"[-0.110273, 0.105014, 0.1105, -0.374183, -0.121306, -0.165097, 0.156912, -0.075768, 0.328425, -0.55402, 0.614652, -0.521782, -0.288259, -0.105242, -0.208468, -0.227347, 0.124272, 0.125427, 0.127738, 0.11725, 0.127158, 0.154306, 0.153444, 0.125654, 0.113985, 0.121359, 0.14565]"
CC1CN(S(=O)(=O)c2ncn(C)c2Cl)c2ccccc2S1,"[-0.350506, 0.06186, -0.046446, -0.286425, 1.126701, -0.524435, -0.572836, -0.130436, -0.348813, 0.10794, 0.039194, -0.236469, 0.133396, -0.018956, 0.176674, -0.197302, -0.089463, -0.126174, -0.13288, -0.025375, -0.137039, 0.121288, 0.11722, 0.123389, 0.087827, 0.07521, 0.07233, 0.132026, 0.125754, 0.12701, 0.141574, 0.129632, 0.104384, 0.10652, 0.113628]"
O=C(O)C(=O)c1ccc(OCCOc2ccc3ccccc3c2)s1,"[-0.50717, 0.577393, -0.51444, 0.279432, -0.465796, -0.124084, -0.044241, -0.238398, 0.215306, -0.172651, 0.014103, 0.019344, -0.258911, 0.266063, -0.207582, -0.123511, 0.040733, -0.148434, -0.120826, -0.100922, -0.151305, 0.097927, -0.296389, 0.029009, 0.430673, 0.143829, 0.160285, 0.110631, 0.096232, 0.073371, 0.108545, 0.13204, 0.117712, 0.113781, 0.108529, 0.109218, 0.109661, 0.120845]"
CCCNC(=O)c1nnsc1S(=O)(=O)c1ccc(Cl)cc1,"[-0.324466, -0.103624, 0.022814, -0.401139, 0.518628, -0.539112, 0.058906, -0.092705, -0.131686, 0.2178, -0.227439, 1.060855, -0.530385, -0.527096, -0.127662, -0.049692, -0.143283, 0.181099, -0.110445, -0.144884, -0.053004, 0.09918, 0.104825, 0.102834, 0.075651, 0.075471, 0.066998, 0.068089, 0.322341, 0.116703, 0.140554, 0.144535, 0.129342]"
O=S(=O)(CCn1cc(C2CCOC2)nn1)N1CCCC1,"[-0.587864, 1.158104, -0.587384, -0.333562, -0.024561, 0.154851, -0.189981, 0.106666, -0.025605, -0.185429, 0.069611, -0.308883, 0.040534, -0.268409, -0.169619, -0.316138, -0.012196, -0.141215, -0.142815, -0.009471, 0.15126, 0.152282, 0.108065, 0.106125, 0.154408, 0.076741, 0.08566, 0.091608, 0.063721, 0.04262, 0.063642, 0.053031, 0.084309, 0.069738, 0.078837, 0.079648, 0.078893, 0.077191, 0.067344, 0.088244]"
COC(=O)c1oc(NC(=O)OC(C)(C)C)nc1C,"[-0.126946, -0.247703, 0.539122, -0.525892, -0.082305, -0.221192, 0.579977, -0.501807, 0.753825, -0.538698, -0.367771, 0.453063, -0.42431, -0.441002, -0.441925, -0.518039, 0.266595, -0.384593, 0.102312, 0.109838, 0.102525, 0.358627, 0.125938, 0.122798, 0.123133, 0.130121, 0.128797, 0.125354, 0.131323, 0.128845, 0.125179, 0.136637, 0.1409, 0.137274]"
Nc1c(CCCCC(=O)O)sc2c1CCCCC2,"[-0.646652, 0.171334, -0.111897, -0.12372, -0.122915, -0.092037, -0.276385, 0.689432, -0.567014, -0.555004, -0.063843, -0.012761, -0.077356, -0.133547, -0.116602, -0.126034, -0.112111, -0.138147, 0.302971, 0.298935, 0.087036, 0.078331, 0.070011, 0.065872, 0.070197, 0.072096, 0.123496, 0.113851, 0.391296, 0.077864, 0.085848, 0.07101, 0.060837, 0.067673, 0.065192, 0.070384, 0.071051, 0.08294, 0.088368]"
O=P(O)(O)c1cccc(C(O)P(=O)(O)O)c1,"[-0.812217, 1.341381, -0.686774, -0.684765, -0.232012, -0.066808, -0.070265, -0.119317, 0.056487, -0.057361, -0.523704, 1.30013, -0.806699, -0.670468, -0.697336, -0.101252, 0.452573, 0.458618, 0.123611, 0.122756, 0.120524, 0.12639, 0.395399, 0.446548, 0.463291, 0.121266]"
Nc1nonc1CCCOc1ccc(Cl)cc1,"[-0.639387, 0.311839, -0.343325, 0.057408, -0.246496, 0.099785, -0.160208, -0.155446, 0.065999, -0.250156, 0.255274, -0.193541, -0.134015, 0.124255, -0.155482, -0.130938, -0.227345, 0.346763, 0.338044, 0.100265, 0.110695, 0.097079, 0.083449, 0.062985, 0.070953, 0.133787, 0.126461, 0.126927, 0.124369]"
[S+](=O)(O)(c1nnnn1-c1ccccc1)CCCC#N,"[1.139384, -0.43836, -0.499164, -0.015981, -0.218894, -0.005605, -0.06075, 0.136911, 0.101017, -0.144528, -0.052724, -0.059195, -0.054615, -0.16619, -0.310656, -0.100618, -0.148692, 0.329504, -0.446181, 0.492913, 0.141335, 0.129476, 0.12543, 0.12629, 0.138372, 0.201401, 0.189041, 0.1017, 0.082716, 0.143966, 0.142697]"
CN1CCN(C)c2c1nc(Cl)c(Cl)c2C#N,"[-0.221242, -0.120293, -0.058134, -0.055658, -0.050311, -0.228654, 0.073604, 0.26184, -0.397548, 0.196023, -0.115848, -0.000262, -0.066069, -0.084219, 0.280893, -0.450427, 0.101544, 0.111081, 0.115285, 0.097878, 0.075924, 0.079522, 0.097566, 0.119858, 0.11445, 0.123195]"
Fc1cc2c(cc1)OC[C@@H]1N2N=C(C(=O)C)[C@@H]1c1ccccc1,"[-0.165168, 0.293338, -0.301253, 0.070284, 0.149708, -0.16198, -0.235465, -0.245738, 0.006918, 0.05056, -0.001462, -0.219716, 0.045122, 0.495656, -0.4646, -0.467994, -0.105748, 0.077235, -0.142748, -0.088876, -0.104018, -0.087269, -0.14563, 0.150384, 0.134898, 0.138022, 0.098637, 0.069209, 0.077151, 0.151443, 0.149627, 0.145044, 0.10243, 0.112113, 0.106243, 0.106393, 0.107669, 0.099582]"
Cc1ccc(-n2c(C)nc(N)c2C(=O)c2ccccc2)cc1,"[-0.376379, 0.158847, -0.146034, -0.157459, 0.156329, -0.107779, 0.395505, -0.424045, -0.568172, 0.409587, -0.634103, -0.198782, 0.372177, -0.517363, -0.007488, -0.117364, -0.08581, -0.093191, -0.092456, -0.118619, -0.152993, -0.137403, 0.117962, 0.117766, 0.119448, 0.106848, 0.118358, 0.143625, 0.139648, 0.150843, 0.335763, 0.346166, 0.103982, 0.100613, 0.099072, 0.101256, 0.109495, 0.120391, 0.11176]"
O=S(=O)(C=Cc1ccc(Cl)cc1)Nc1ccccn1,"[-0.55355, 1.217141, -0.571613, -0.330719, -0.008538, 0.078169, -0.107378, -0.154564, 0.162113, -0.128931, -0.157924, -0.109085, -0.564604, 0.41453, -0.257361, -0.012788, -0.20022, 0.118349, -0.431788, 0.164959, 0.129421, 0.120529, 0.132334, 0.135877, 0.123706, 0.344536, 0.132805, 0.110742, 0.119146, 0.084706]"
FC(F)(F)C1=C(C(=O)OCC)C(c2occc2)NC(=O)N1,"[-0.22714, 0.731019, -0.23829, -0.225478, 0.076561, -0.216146, 0.559318, -0.532634, -0.280161, 0.127809, -0.361503, 0.117952, 0.139732, -0.148625, 0.028521, -0.202887, -0.230048, -0.462728, 0.693893, -0.608247, -0.390468, 0.067736, 0.068329, 0.116146, 0.114176, 0.113704, 0.092078, 0.118332, 0.142705, 0.152599, 0.326948, 0.336796]"
s1c([N+]([O-])=O)cc2c1C(N1C(=O)CCCC1)=CC(C)(C)O2,"[0.125738, -0.025317, 0.590898, -0.403246, -0.415448, -0.225299, 0.246545, -0.146699, 0.181474, -0.21622, 0.543747, -0.565866, -0.260317, -0.098477, -0.155095, -0.019649, -0.258199, 0.409213, -0.42872, -0.436505, -0.250126, 0.171463, 0.120098, 0.113465, 0.07466, 0.077374, 0.077822, 0.086438, 0.086687, 0.073396, 0.144255, 0.126997, 0.134401, 0.130253, 0.127816, 0.133673, 0.128773]"
Cc1ccc(F)c(Oc2nc(C)c(C(=O)O)s2)c1F,"[-0.356382, 0.043525, -0.113148, -0.229359, 0.220718, -0.126622, 0.019721, -0.175972, 0.352762, -0.463951, 0.342735, -0.393425, -0.277297, 0.665979, -0.560086, -0.549979, 0.062266, 0.16238, -0.11347, 0.126614, 0.123696, 0.123166, 0.12306, 0.149285, 0.140839, 0.138156, 0.14118, 0.423609]"
O=C(O)c1oc2c(Br)cccc2c1Cl,"[-0.55964, 0.633944, -0.546263, 0.005358, -0.16162, 0.176403, 0.01452, -0.083878, -0.113759, -0.087773, -0.096328, -0.043103, 0.046087, -0.020379, 0.451477, 0.13582, 0.125349, 0.123786]"
O=C1CC(C(=O)Nc2ncccn2)n2c(nc3ccccc23)N1,"[-0.544264, 0.610723, -0.319398, 0.04339, 0.538863, -0.475721, -0.463041, 0.544129, -0.406246, 0.157308, -0.225736, 0.167922, -0.456487, -0.164063, 0.45247, -0.533501, 0.162976, -0.164059, -0.117911, -0.104059, -0.179693, 0.088228, -0.457661, 0.149978, 0.152341, 0.083019, 0.322991, 0.100855, 0.136803, 0.0966, 0.12432, 0.10521, 0.104027, 0.106693, 0.362995]"
O=C1N(c2cc(OC)ccc2)CCc2c(CC)nn(C3CCC3)c21,"[-0.529964, 0.47583, -0.192976, 0.21372, -0.31509, 0.276067, -0.217333, -0.130065, -0.265148, -0.053276, -0.215509, -0.010371, -0.16352, -0.071395, 0.129468, -0.117144, -0.320484, -0.347303, 0.143722, 0.102487, -0.187953, -0.12557, -0.182816, -0.095741, 0.14015, 0.107745, 0.095903, 0.094893, 0.119912, 0.108748, 0.127062, 0.068702, 0.091188, 0.09201, 0.1057, 0.082298, 0.089296, 0.103157, 0.101997, 0.105913, 0.075941, 0.08808, 0.084086, 0.072435, 0.073925, 0.08613, 0.085092]"
CCn1cc(Br)cc1C(=O)NC1(C#N)CCC1,"[-0.356116, 0.027876, 0.043919, -0.109339, 0.024118, -0.107737, -0.252632, -0.038153, 0.50934, -0.534916, -0.464905, 0.268413, 0.245546, -0.446456, -0.20312, -0.123416, -0.201554, 0.112178, 0.113949, 0.126895, 0.0874, 0.085152, 0.133679, 0.149122, 0.303923, 0.108728, 0.114489, 0.084228, 0.083022, 0.110633, 0.105733]"
CNCCOc1nc(N2CCOCC2)nc(C)c1[N+](=O)[O-],"[-0.175403, -0.403131, -0.015654, 0.053239, -0.214511, 0.446294, -0.548629, 0.503671, -0.119909, -0.060516, 0.045781, -0.306367, 0.043655, -0.061865, -0.512684, 0.378456, -0.411697, -0.242357, 0.612538, -0.425365, -0.434978, 0.091837, 0.089764, 0.076019, 0.238157, 0.069688, 0.063032, 0.077218, 0.076994, 0.085255, 0.098333, 0.081719, 0.055652, 0.082159, 0.056823, 0.103551, 0.085969, 0.144678, 0.128214, 0.144371]"
CC(C)c1c(C(=O)O)oc2c(CN)cc(Cl)cc12,"[-0.35762, 0.104462, -0.358203, 0.002883, -0.009709, 0.616929, -0.545235, -0.531561, -0.162258, 0.152159, 0.005669, 0.042939, -0.684805, -0.20366, 0.149537, -0.137553, -0.189242, -0.026711, 0.10858, 0.106869, 0.113271, 0.064746, 0.113304, 0.108789, 0.108079, 0.423485, 0.076843, 0.079364, 0.285113, 0.281099, 0.133598, 0.128835]"
CC(C(=O)N(C)CC(=O)NC(C#N)C(C)(C)C)n1cccn1,"[-0.370104, 0.031241, 0.440951, -0.539682, -0.10026, -0.229942, -0.158866, 0.560262, -0.566819, -0.426898, 0.056166, 0.275688, -0.435412, 0.227893, -0.397636, -0.392763, -0.388324, 0.14359, -0.073472, -0.244091, -0.012856, -0.327608, 0.130823, 0.11966, 0.124126, 0.095153, 0.106587, 0.110776, 0.130834, 0.121386, 0.121266, 0.306845, 0.099923, 0.120023, 0.115958, 0.123819, 0.115893, 0.114148, 0.12755, 0.12305, 0.117045, 0.110154, 0.131924, 0.141611, 0.120389]"
COc1ccc(C(CCO)C(C)(C)C)cc1OC,"[-0.132833, -0.192423, 0.132478, -0.228782, -0.149621, 0.080229, -0.056415, -0.182677, 0.122327, -0.563422, 0.238654, -0.38337, -0.385308, -0.381717, -0.263425, 0.154392, -0.204621, -0.127223, 0.094973, 0.107156, 0.095614, 0.117966, 0.106675, 0.055888, 0.078746, 0.077458, 0.035032, 0.041675, 0.37056, 0.103495, 0.104305, 0.105129, 0.106944, 0.101591, 0.106843, 0.108805, 0.102438, 0.103865, 0.126299, 0.093487, 0.089198, 0.089613]"
CCC1(C)CC(NCc2ccncc2)c2c(C)cc(C)cc2O1,"[-0.315959, -0.163441, 0.342798, -0.425674, -0.296871, 0.162019, -0.43046, -0.036914, 0.134371, -0.204412, 0.100305, -0.363825, 0.095384, -0.193126, -0.158664, 0.153922, -0.372105, -0.277185, 0.185404, -0.370506, -0.306048, 0.246013, -0.287744, 0.102417, 0.097699, 0.100385, 0.080644, 0.081543, 0.126062, 0.120794, 0.126884, 0.092146, 0.103823, 0.044901, 0.242843, 0.078807, 0.053188, 0.119889, 0.081218, 0.086081, 0.119135, 0.107049, 0.116988, 0.115946, 0.106453, 0.116007, 0.11611, 0.115673, 0.130035]"
Cc1cc2c(c(Br)c1C)OCCC2(N)C(=O)O,"[-0.361935, 0.08084, -0.162076, -0.088088, 0.179692, -0.060596, -0.110058, 0.081637, -0.363315, -0.246061, 0.076735, -0.258169, 0.171713, -0.705118, 0.624091, -0.541529, -0.541604, 0.120616, 0.115537, 0.113172, 0.107266, 0.119521, 0.120423, 0.121871, 0.086901, 0.067513, 0.109517, 0.110792, 0.298082, 0.301955, 0.430675]"
s1c(C2(C)OC(c3cc([N+]([O-])=O)ccc3)=NN2C(=O)C)ccc1,"[0.111634, -0.120956, 0.403344, -0.450161, -0.310464, 0.327664, 0.014938, -0.115253, 0.052934, 0.585517, -0.381576, -0.388314, -0.104648, -0.075345, -0.079244, -0.31901, -0.124978, 0.569922, -0.528532, -0.478912, -0.129247, -0.117521, -0.178976, 0.139766, 0.152975, 0.149709, 0.139054, 0.133862, 0.125778, 0.126582, 0.15789, 0.156016, 0.136696, 0.133342, 0.127478, 0.158036]"
S(C(=C(/O)c1ccccc1)/C=C/C(=O)C(=O)OCC)C,"[-0.057518, -0.124182, 0.290678, -0.450734, -0.014632, -0.126759, -0.089263, -0.084919, -0.083693, -0.117175, 0.018198, -0.267055, 0.342026, -0.442908, 0.517078, -0.498294, -0.284604, 0.127815, -0.378839, -0.351718, 0.403723, 0.115215, 0.108215, 0.106448, 0.109246, 0.112028, 0.111838, 0.110187, 0.064815, 0.071435, 0.122516, 0.119405, 0.11867, 0.133379, 0.12015, 0.149228]"
O=S(=O)(NCc1ccc(C(O)c2cccs2)s1)C1CC1,"[-0.597268, 1.198694, -0.582011, -0.552104, 0.019586, 0.010968, -0.163617, -0.154513, -0.050888, 0.223304, -0.551605, -0.052773, -0.161228, -0.116608, -0.20223, 0.062907, 0.028133, -0.200328, -0.196028, -0.191301, 0.306208, 0.074183, 0.086335, 0.129879, 0.126603, 0.074968, 0.37429, 0.123607, 0.124459, 0.151994, 0.143221, 0.129154, 0.125734, 0.128602, 0.129675]"
NCc1cn(Cc2cccc(Br)c2)cn1,"[-0.681523, 0.023284, 0.12068, -0.20815, 0.027882, -0.074112, 0.09218, -0.148547, -0.060437, -0.147352, 0.126043, -0.138375, -0.196598, 0.08199, -0.453462, 0.279519, 0.282471, 0.071929, 0.072286, 0.134319, 0.097492, 0.108431, 0.112896, 0.112382, 0.127514, 0.125833, 0.111426]"
Cc1cc2ncn(C(=O)CS(=O)(=O)c3ccccc3)c2cc1C,"[-0.365809, 0.099124, -0.221732, 0.137908, -0.403014, 0.14448, -0.153693, 0.589661, -0.451744, -0.456124, 1.100994, -0.565735, -0.565368, -0.11671, -0.082721, -0.089451, -0.065458, -0.089203, -0.082537, 0.09695, -0.232884, 0.106184, -0.36369, 0.116818, 0.11939, 0.116189, 0.130074, 0.116808, 0.176545, 0.176287, 0.123708, 0.117241, 0.112814, 0.117027, 0.123004, 0.128641, 0.117014, 0.116841, 0.122172]"
Cc1cc(N)nc(I)c1O,"[-0.353864, 0.125829, -0.294068, 0.424822, -0.727961, -0.383662, 0.064579, -0.093106, 0.182202, -0.449254, 0.125958, 0.127804, 0.122519, 0.134375, 0.304893, 0.305436, 0.383498]"
Cc1ccc(S(=O)(=O)O[C@H]2CN3CCC2CC3)cc1,"[-0.383766, 0.190036, -0.155562, -0.074121, -0.132366, 1.183582, -0.565758, -0.575984, -0.388222, 0.175939, -0.107244, -0.236483, -0.028122, -0.177417, -0.020105, -0.176684, -0.023708, -0.062678, -0.156186, 0.124041, 0.124029, 0.128452, 0.120712, 0.123765, 0.038963, 0.081635, 0.092265, 0.067479, 0.064815, 0.073201, 0.078028, 0.068633, 0.075983, 0.080394, 0.067677, 0.063936, 0.119339, 0.121505]"
Cc1cc(N)c2onc(CC(=O)NC3CCCCC3C)c2c1,"[-0.368206, 0.16266, -0.292263, 0.226393, -0.646238, 0.070423, -0.076293, -0.270879, 0.202469, -0.302509, 0.582435, -0.567751, -0.470589, 0.133365, -0.183449, -0.115119, -0.125596, -0.154515, 0.034782, -0.365316, -0.062381, -0.21129, 0.117081, 0.11566, 0.114676, 0.128514, 0.327203, 0.322473, 0.142123, 0.133307, 0.301341, 0.047167, 0.073702, 0.0801, 0.064156, 0.068045, 0.06593, 0.070887, 0.067347, 0.072412, 0.050473, 0.107871, 0.113991, 0.102786, 0.11262]"
O=[N+]([O-])c1nccn1CC(O)CNCCBr,"[-0.390486, 0.541336, -0.373839, 0.198006, -0.380504, -0.000427, -0.054052, 0.018004, -0.121332, 0.208394, -0.544255, -0.07579, -0.402623, 0.004209, -0.095714, -0.189643, 0.129967, 0.131953, 0.094967, 0.110248, 0.060018, 0.370604, 0.072052, 0.083525, 0.241195, 0.062741, 0.070178, 0.111935, 0.119333]"
C=C[C@](C)(CCC#N)S(=O)(=O)c1ccc(C)cc1,"[-0.283192, -0.089457, 0.050392, -0.383823, -0.162595, -0.15627, 0.339601, -0.480076, 1.014981, -0.584735, -0.586633, -0.118713, -0.069383, -0.156837, 0.190471, -0.382404, -0.155199, -0.068015, 0.140242, 0.138535, 0.107284, 0.128013, 0.116363, 0.133375, 0.103162, 0.106177, 0.125609, 0.130585, 0.121119, 0.118991, 0.123303, 0.122687, 0.128656, 0.119223, 0.118564]"
O=C1N(Cc2ccccc2)c2ccccc2C1(O)c1cccc(F)c1,"[-0.496144, 0.416311, -0.158304, -0.053867, 0.072567, -0.150246, -0.092328, -0.10435, -0.088628, -0.134557, 0.136534, -0.181713, -0.071702, -0.128493, -0.090419, -0.061247, 0.176699, -0.528265, 0.051102, -0.162607, -0.048925, -0.239744, 0.313945, -0.165669, -0.267239, 0.10741, 0.090567, 0.105295, 0.104589, 0.103982, 0.10658, 0.106542, 0.117139, 0.104883, 0.10419, 0.115035, 0.389895, 0.11003, 0.108742, 0.141612, 0.140797]"
Brc1cc2c(c3c1C1(CC1)CNC3)OCO2,"[-0.110561, 0.056138, -0.261924, 0.171634, 0.092618, -0.044871, -0.031413, 0.110089, -0.251659, -0.260954, -0.027072, -0.424416, 0.006035, -0.246718, 0.219972, -0.249225, 0.14847, 0.110289, 0.114796, 0.105332, 0.115121, 0.078526, 0.042078, 0.249042, 0.078877, 0.052079, 0.078526, 0.079191]"
CC(C)c1cc2cc3c(cc2nc1Cl)CNCC3,"[-0.361569, 0.095717, -0.359579, -0.013702, -0.120971, 0.023555, -0.200508, 0.074515, 0.056659, -0.232241, 0.212376, -0.43442, 0.260917, -0.145854, -0.016717, -0.44502, 0.016401, -0.191175, 0.107184, 0.107116, 0.112328, 0.053311, 0.112479, 0.10589, 0.106814, 0.129914, 0.125128, 0.127785, 0.058415, 0.080043, 0.255791, 0.041504, 0.072038, 0.09012, 0.095753]"
Cc1ccc2ncccc2c1Cn1ccnc1-c1cc2n(n1)CCNC2,"[-0.373075, 0.123074, -0.139248, -0.155659, 0.194569, -0.37843, 0.108367, -0.148212, -0.081175, -0.011944, -0.029151, -0.059693, 0.002727, -0.133382, -0.049011, -0.433399, 0.211634, 0.103635, -0.324323, 0.111715, 0.134986, -0.356384, -0.074227, -0.013999, -0.434405, -0.028978, 0.123996, 0.124682, 0.123268, 0.113192, 0.119605, 0.08563, 0.120071, 0.1116, 0.082058, 0.085554, 0.123555, 0.11648, 0.15502, 0.102315, 0.084987, 0.08876, 0.051391, 0.265185, 0.067031, 0.089607]"
S=C(NC(=O)NC(C)(C)C)NC(=O)c1ccccc1,"[-0.359357, 0.449891, -0.499246, 0.70177, -0.558447, -0.530834, 0.413616, -0.412303, -0.412909, -0.42351, -0.450141, 0.561947, -0.501244, -0.052749, -0.107115, -0.090953, -0.088291, -0.09126, -0.116845, 0.322191, 0.306777, 0.114024, 0.125598, 0.115172, 0.115196, 0.124404, 0.110606, 0.112755, 0.124385, 0.118553, 0.313235, 0.118011, 0.110798, 0.108897, 0.111338, 0.116039]"
C#Cc1cccc(N(C(=O)c2cccc(OCC(F)F)n2)C(C)C)c1,"[-0.360446, -0.015623, 0.122862, -0.127766, -0.075152, -0.133106, 0.176704, -0.245707, 0.469277, -0.537523, 0.150172, -0.200194, 0.006765, -0.271479, 0.409654, -0.228258, -0.083746, 0.42026, -0.221172, -0.215053, -0.414416, 0.224756, -0.392684, -0.390415, -0.189547, 0.246988, 0.117666, 0.111132, 0.12005, 0.130834, 0.112678, 0.13248, 0.115951, 0.106871, 0.041, 0.062643, 0.109755, 0.121168, 0.118447, 0.121548, 0.109394, 0.11518, 0.128051]"
CCC1(CC)Nc2cc3c(cc2NC1=O)OCCO3,"[-0.324255, -0.122298, 0.140547, -0.147932, -0.321991, -0.441619, 0.143635, -0.306105, 0.136725, 0.121561, -0.294786, 0.130808, -0.394701, 0.514288, -0.538257, -0.248584, 0.01693, 0.017642, -0.242979, 0.106642, 0.090765, 0.102082, 0.078004, 0.077207, 0.080302, 0.084387, 0.109908, 0.102599, 0.105326, 0.280115, 0.145593, 0.146539, 0.319325, 0.092545, 0.074339, 0.073407, 0.092285]"
CC(CC(=O)O)NC(=O)c1cc(S(N)(=O)=O)cn1C,"[-0.396979, 0.252314, -0.352391, 0.708976, -0.579961, -0.558475, -0.443874, 0.503444, -0.534085, -0.037051, -0.197986, -0.213585, 1.25649, -0.808022, -0.607746, -0.617192, -0.046106, 0.117411, -0.236684, 0.115814, 0.124008, 0.115676, 0.056593, 0.135257, 0.138179, 0.428197, 0.300115, 0.151943, 0.351181, 0.356784, 0.142299, 0.123738, 0.124729, 0.126989]"
CCOC(=O)CC1(C)C(=O)OCN1C(=O)c1ccccc1,"[-0.364563, 0.124025, -0.29871, 0.63108, -0.536776, -0.351371, 0.191987, -0.410658, 0.542739, -0.473173, -0.271594, 0.15751, -0.256463, 0.497878, -0.52916, -0.04044, -0.117172, -0.087012, -0.09144, -0.090222, -0.116668, 0.114981, 0.116529, 0.115689, 0.066835, 0.065922, 0.130735, 0.155318, 0.12803, 0.143158, 0.140383, 0.078575, 0.07462, 0.118692, 0.110589, 0.108181, 0.10996, 0.112007]"
CC(N)c1c(F)cccc1I,"[-0.392107, 0.246425, -0.698441, -0.097086, 0.25409, -0.157877, -0.22425, -0.05595, -0.154366, 0.0494, -0.097544, 0.10737, 0.115954, 0.119225, 0.049111, 0.27966, 0.289695, 0.137104, 0.114409, 0.115178]"
COc1cc(CC(=O)O)c(S(N)(=O)=O)c(OC)c1OC,"[-0.134284, -0.174142, 0.210844, -0.302393, 0.190488, -0.332839, 0.71525, -0.569942, -0.550173, -0.297245, 1.258544, -0.810835, -0.590069, -0.618379, 0.175537, -0.21187, -0.131606, 0.030729, -0.204428, -0.133588, 0.109172, 0.103993, 0.115755, 0.126011, 0.141983, 0.15404, 0.419577, 0.358014, 0.346113, 0.098828, 0.105802, 0.103102, 0.093911, 0.109598, 0.094503]"
S1=Nn2c3c(nc2C=1SC)ccc(S(=O)(=O)N)c3,"[0.269607, -0.292042, 0.153514, 0.044646, 0.185592, -0.475499, 0.21705, -0.142828, 0.077534, -0.352186, -0.152389, -0.076924, -0.136917, 1.234454, -0.596458, -0.593401, -0.829717, -0.114168, 0.145937, 0.14822, 0.16523, 0.135394, 0.121297, 0.361906, 0.361432, 0.140717]"
CC(C)CC(N)c1cnc2c(Cl)cc(C(F)(F)F)cn12,"[-0.360804, 0.125068, -0.363795, -0.214812, 0.169229, -0.703214, 0.022646, -0.030595, -0.430133, 0.222387, 0.075248, -0.064503, -0.158911, -0.169776, 0.766418, -0.248793, -0.246838, -0.245835, 0.015398, -0.002935, 0.108052, 0.107955, 0.090392, 0.037311, 0.103121, 0.105358, 0.101941, 0.088206, 0.082647, 0.055158, 0.286037, 0.285772, 0.129186, 0.145371, 0.118043]"
Brc1cc2nc(-c3ncsn3)ncc2o1,"[-0.017293, 0.236606, -0.30295, 0.213381, -0.3739, 0.304961, 0.297426, -0.349753, 0.032984, 0.211438, -0.385274, -0.353016, 0.053795, 0.128322, -0.167232, 0.191912, 0.154545, 0.124049]"
S1(=O)(=O)Nc2c(cc(-c3cnccc3)cc2)OC1,"[1.197408, -0.585371, -0.561276, -0.527576, 0.15594, 0.135524, -0.230669, 0.051057, 0.022379, 0.047452, -0.342468, 0.083919, -0.144056, -0.090188, -0.139807, -0.186054, -0.193862, -0.140291, 0.357134, 0.139527, 0.087683, 0.083757, 0.120715, 0.113029, 0.114184, 0.12966, 0.164871, 0.137379]"
COC(=O)C1CCc2c(nc(N)n2C(C)(C)C)C1,"[-0.127554, -0.267581, 0.594196, -0.534821, -0.110599, -0.13141, -0.160824, 0.018911, 0.116947, -0.582698, 0.461776, -0.690422, -0.188477, 0.372502, -0.414005, -0.414374, -0.408412, -0.182326, 0.102353, 0.103342, 0.108423, 0.092341, 0.08703, 0.084084, 0.082408, 0.076912, 0.305909, 0.329608, 0.121531, 0.123948, 0.11491, 0.123398, 0.116333, 0.123862, 0.11714, 0.120399, 0.126171, 0.097651, 0.091419]"
O=C(Nc1cc(=O)oc2ccccc12)c1cccnc1Cl,"[-0.493294, 0.56298, -0.390037, 0.313829, -0.410222, 0.624837, -0.582084, -0.273356, 0.269523, -0.212131, -0.052432, -0.115711, -0.100551, -0.111947, -0.156571, -0.032529, -0.137125, 0.122118, -0.379316, 0.280112, -0.109553, 0.310246, 0.173319, 0.148457, 0.121123, 0.121712, 0.118614, 0.142646, 0.138, 0.109341]"
COCCNc1ncccc1-c1noc(C2CCCN2C)n1,"[-0.133084, -0.269094, 0.043409, -0.012199, -0.36329, 0.365038, -0.406715, 0.126448, -0.219594, -0.029282, -0.153013, 0.311683, -0.283032, -0.091966, 0.36822, 0.038783, -0.16295, -0.142466, -0.029319, -0.200955, -0.235432, -0.461396, 0.095914, 0.07692, 0.07421, 0.063036, 0.054502, 0.080531, 0.083665, 0.267121, 0.08565, 0.121257, 0.114034, 0.078809, 0.086396, 0.081287, 0.074389, 0.076908, 0.055958, 0.079513, 0.084467, 0.107303, 0.098334]"
CCOC(=O)C1=C(C)N=C(C(=O)C(C)N2CC(C)OC(C)C2)C1C,"[-0.367481, 0.119466, -0.276236, 0.581583, -0.551575, -0.229434, 0.311043, -0.401808, -0.392475, 0.157354, 0.388583, -0.392836, 0.0454, -0.384659, -0.216469, -0.111862, 0.241638, -0.404133, -0.352777, 0.240263, -0.405771, -0.107144, 0.000115, -0.341008, 0.114442, 0.116237, 0.116857, 0.069265, 0.065349, 0.139031, 0.137489, 0.141529, 0.080195, 0.121028, 0.121232, 0.126768, 0.068362, 0.092188, 0.018668, 0.117893, 0.112619, 0.117393, 0.039202, 0.115069, 0.113356, 0.116609, 0.060024, 0.077956, 0.102646, 0.115034, 0.119431, 0.114347]"
CC(c1ccccn1)N(C1CC1)S(=O)(=O)N(C)C,"[-0.396487, 0.118991, 0.208662, -0.165884, -0.041292, -0.155984, 0.090767, -0.372326, -0.340682, 0.105071, -0.250506, -0.244159, 1.178346, -0.580683, -0.584219, -0.217449, -0.210335, -0.21514, 0.126215, 0.115001, 0.124995, 0.075319, 0.118109, 0.113213, 0.118666, 0.086414, 0.064477, 0.117597, 0.123215, 0.120253, 0.117918, 0.095081, 0.11593, 0.117253, 0.1176, 0.107407, 0.098645]"
COc1cc(N)cc2cc(C(O)C3CCCNC3)oc12,"[-0.132912, -0.190699, 0.19366, -0.382206, 0.317167, -0.678509, -0.323046, 0.05366, -0.307608, 0.168686, 0.154219, -0.556734, -0.053551, -0.151611, -0.156852, 0.011197, -0.44838, -0.01444, -0.192651, 0.047191, 0.097819, 0.097944, 0.110861, 0.131256, 0.324417, 0.316534, 0.127107, 0.158587, 0.053595, 0.379193, 0.067374, 0.072354, 0.072486, 0.071775, 0.071671, 0.059534, 0.058415, 0.239215, 0.07027, 0.06301]"
Nc1oc(C(F)(F)F)cc1C(=O)C1CCCCC1,"[-0.637026, 0.484971, -0.195482, -0.050876, 0.753485, -0.256762, -0.257559, -0.236748, -0.164159, -0.276675, 0.431591, -0.505831, -0.079935, -0.144559, -0.124344, -0.122815, -0.125433, -0.142294, 0.351431, 0.3649, 0.157746, 0.075593, 0.074223, 0.073289, 0.06501, 0.067447, 0.063401, 0.06765, 0.068317, 0.069435, 0.070546, 0.081463]"
NC(=O)CSc1nc(Cc2ccccc2)nc2c1SCCC2,"[-0.694268, 0.646789, -0.591083, -0.279316, -0.031254, 0.195025, -0.413899, 0.421595, -0.271006, 0.118924, -0.150732, -0.09091, -0.109034, -0.084905, -0.15532, -0.467356, 0.279367, -0.127747, -0.068496, -0.135855, -0.112934, -0.196577, 0.29466, 0.337996, 0.155766, 0.144676, 0.117809, 0.11739, 0.11203, 0.10479, 0.103384, 0.103375, 0.109405, 0.12112, 0.103727, 0.087196, 0.092505, 0.106065, 0.107096]"
N#Cc1nc(N)n(CCCSc2ccccc2Cl)c1C#N,"[-0.404033, 0.275366, 0.116297, -0.489735, 0.501281, -0.674875, -0.089008, -0.016784, -0.142499, -0.139152, -0.120972, 0.002924, -0.110375, -0.098118, -0.070901, -0.157641, 0.119198, -0.115482, 0.003678, 0.253555, -0.399008, 0.347917, 0.355112, 0.104432, 0.095135, 0.099382, 0.086375, 0.101517, 0.092665, 0.113761, 0.112037, 0.114849, 0.133102]"
CC(=O)Nc1cc([N+](=O)[O-])c(C(=O)O)c([N+](=O)[O-])c1O,"[-0.484711, 0.654194, -0.560457, -0.429379, 0.156876, -0.19288, 0.056972, 0.57769, -0.364223, -0.358769, -0.112242, 0.649539, -0.515692, -0.515818, -0.034343, 0.588554, -0.345025, -0.355491, 0.209307, -0.439449, 0.16832, 0.167389, 0.155234, 0.320128, 0.14724, 0.437958, 0.419079]"
Cc1nc2oc(C(=O)N3CCCC3)c(N)c2c2c1CCCC2,"[-0.404488, 0.286849, -0.460773, 0.357974, -0.195365, -0.086105, 0.429115, -0.587942, -0.160751, -0.005291, -0.138359, -0.136554, -0.013345, 0.217392, -0.624669, -0.20751, 0.104536, -0.074512, -0.144625, -0.12652, -0.118159, -0.162739, 0.127695, 0.131904, 0.126846, 0.066837, 0.062672, 0.074568, 0.080473, 0.079053, 0.074248, 0.062918, 0.071962, 0.328275, 0.325675, 0.081847, 0.079969, 0.073932, 0.07341, 0.074433, 0.072043, 0.09161, 0.091471]"
CC1CCC2=c3ccccc3=NC2C2(N1)C(=O)Nc1ccccc12,"[-0.384349, 0.204783, -0.175713, -0.157293, 0.082006, -0.062972, -0.101812, -0.114357, -0.058225, -0.170217, 0.249835, -0.461846, 0.044012, 0.095133, -0.450922, 0.503631, -0.529134, -0.409854, 0.200672, -0.206346, -0.082287, -0.132262, -0.091861, -0.061616, 0.111193, 0.118186, 0.112543, 0.026166, 0.075368, 0.08051, 0.090622, 0.091682, 0.103317, 0.107174, 0.108752, 0.120732, 0.105285, 0.259511, 0.329879, 0.122441, 0.103069, 0.101291, 0.103275]"
O=C(c1ccccc1)n1nnc2ccccc2c1=O,"[-0.433989, 0.50735, -0.060013, -0.094801, -0.09142, -0.077996, -0.085922, -0.105433, -0.118575, -0.015245, -0.21812, 0.164976, -0.133523, -0.054906, -0.079135, -0.071658, -0.096896, 0.481887, -0.479803, 0.120479, 0.11271, 0.109963, 0.111716, 0.117087, 0.130361, 0.117924, 0.118705, 0.124273]"
Clc1ccc(-n2ncnc2C2CC23CCNCC3)cc1Cl,"[-0.100738, 0.084418, -0.121, -0.142669, 0.16943, 0.053765, -0.336566, 0.152598, -0.458355, 0.290388, -0.164791, -0.29492, 0.159256, -0.194908, 0.02256, -0.440222, 0.02324, -0.195857, -0.203214, 0.105011, -0.089712, 0.140433, 0.130496, 0.121588, 0.114605, 0.121636, 0.123853, 0.086803, 0.084753, 0.062427, 0.033768, 0.241913, 0.064036, 0.034249, 0.083857, 0.088281, 0.149586]"
CN1Cc2cc3c(c(Br)c2C(O)C1)OCO3,"[-0.227733, -0.164562, -0.06324, 0.062238, -0.261495, 0.176972, 0.096252, -0.020841, -0.081261, -0.093347, 0.211604, -0.559011, -0.105586, -0.246134, 0.233816, -0.24795, 0.101339, 0.078134, 0.099299, 0.058248, 0.0831, 0.143937, 0.058018, 0.372714, 0.090094, 0.056347, 0.073066, 0.07598]"
Cn1c(=O)c2c(nc(-n3ccnc3)n2Cc2ccccc2)n(C)c1=O,"[-0.19845, -0.197679, 0.471176, -0.52586, -0.171504, 0.271089, -0.503625, 0.374373, -0.068747, -0.096275, -0.029697, -0.38263, 0.125395, -0.044884, -0.066359, 0.073149, -0.138718, -0.082824, -0.102813, -0.085108, -0.151282, -0.124911, -0.197383, 0.565196, -0.562745, 0.125039, 0.120384, 0.114998, 0.119055, 0.125543, 0.12432, 0.102227, 0.122334, 0.103264, 0.107696, 0.104782, 0.107612, 0.10817, 0.114373, 0.125397, 0.125923]"
O[C@@H]1[C@]2(C)[C@H]([C@H]3[C@@H]([C@@H]4C(=CC3)C[C@@H](O)CC4)CC2)CC1,"[-0.571472, 0.216242, 0.093788, -0.363093, -0.045624, -0.03135, -0.024494, -0.033111, 0.056365, -0.186571, -0.140028, -0.230465, 0.271873, -0.592066, -0.21331, -0.146378, -0.154306, -0.174383, -0.153404, -0.211714, 0.375339, 0.016333, 0.112267, 0.108189, 0.099815, 0.051558, 0.061264, 0.053549, 0.060952, 0.090426, 0.077462, 0.075331, 0.091939, 0.088307, 0.016969, 0.370638, 0.083513, 0.077321, 0.071725, 0.075187, 0.06961, 0.069412, 0.066695, 0.072789, 0.072607, 0.069148, 0.074538, 0.080616]"
CC(=CC(=O)N(C)c1nc(C)cs1)c1ccccc1,"[-0.378971, 0.181356, -0.340515, 0.544012, -0.506463, -0.13944, -0.19872, 0.267732, -0.458313, 0.286896, -0.389421, -0.33503, 0.038699, 0.049752, -0.142432, -0.092954, -0.107467, -0.092937, -0.141028, 0.133785, 0.123835, 0.129114, 0.140936, 0.112915, 0.120308, 0.113008, 0.125835, 0.128888, 0.126338, 0.164714, 0.108561, 0.105664, 0.10534, 0.10648, 0.109523]"
NC(CO)c1cc2cccc(Br)c2o1,"[-0.694676, 0.096996, 0.079412, -0.546804, 0.199923, -0.293443, 0.038074, -0.137167, -0.100755, -0.144286, 0.013961, -0.096484, 0.150063, -0.210652, 0.293428, 0.28958, 0.0568, 0.049521, 0.078015, 0.36236, 0.158349, 0.120002, 0.11387, 0.123913]"
Cc1c(N2CCN(CC(=O)O)CC2)c2ccccc2n1C,"[-0.373012, 0.105327, -0.038034, -0.179804, -0.055358, -0.039972, -0.193769, -0.189702, 0.688372, -0.547799, -0.564914, -0.05664, -0.043226, -0.065846, -0.126302, -0.13685, -0.11519, -0.198441, 0.096916, -0.031245, -0.214505, 0.124703, 0.121577, 0.129215, 0.048293, 0.082062, 0.063876, 0.065355, 0.094718, 0.115077, 0.421737, 0.084222, 0.06624, 0.070745, 0.049291, 0.102602, 0.09704, 0.0977, 0.108574, 0.124442, 0.10157, 0.110957]"
COc1ccc(OC)c(CCNC(=O)c2ccc([N+](=O)[O-])cc2F)c1,"[-0.128933, -0.22203, 0.238664, -0.232738, -0.213613, 0.170679, -0.207646, -0.129521, 0.028859, -0.185505, 0.041713, -0.416318, 0.539812, -0.541843, -0.129662, -0.062227, -0.130306, 0.083018, 0.585229, -0.383204, -0.383687, -0.238285, 0.286941, -0.141566, -0.25906, 0.092657, 0.091795, 0.107099, 0.119803, 0.11668, 0.094385, 0.092351, 0.105331, 0.095364, 0.086718, 0.073014, 0.082531, 0.299417, 0.135238, 0.138194, 0.164073, 0.136578]"
Cc1oc(NC(=O)C(C)n2c(N)nnc2SCC#N)c(C#N)c1C,"[-0.392551, 0.194164, -0.183425, 0.365822, -0.417502, 0.514815, -0.478022, 0.053438, -0.38678, -0.130802, 0.443278, -0.707605, -0.343842, -0.268856, 0.168726, -0.014973, -0.191411, 0.328527, -0.448847, -0.219363, 0.315704, -0.46993, -0.005189, -0.337687, 0.150646, 0.131442, 0.131838, 0.324203, 0.098846, 0.111635, 0.133657, 0.142217, 0.338974, 0.333998, 0.163701, 0.174828, 0.124239, 0.124686, 0.127401]"
O=C(COCC1CCOC1)Cc1ccc(F)cc1,"[-0.442008, 0.471949, -0.081899, -0.261062, 0.020118, -0.035356, -0.19205, 0.077416, -0.321326, 0.042317, -0.309581, 0.090922, -0.124468, -0.227397, 0.295374, -0.168098, -0.225125, -0.117059, 0.097769, 0.095506, 0.073371, 0.050457, 0.061821, 0.081616, 0.081423, 0.037447, 0.051828, 0.045176, 0.062322, 0.122993, 0.127803, 0.113164, 0.141407, 0.142457, 0.120774]"
O=c1[nH]c(C)c(C(=O)N)cc1CCc1oc2c(n1)cccc2,"[-0.569826, 0.503603, -0.371198, 0.336155, -0.422053, -0.228736, 0.611907, -0.582301, -0.725866, -0.08741, -0.068498, -0.131368, -0.232845, 0.437958, -0.225951, 0.171045, 0.132555, -0.485383, -0.153527, -0.115419, -0.099303, -0.195697, 0.333183, 0.14821, 0.151437, 0.133923, 0.36095, 0.342846, 0.116795, 0.091347, 0.09455, 0.122113, 0.127712, 0.124902, 0.108042, 0.108929, 0.13722]"
Cn1cnc(-c2noc(CC3C(=O)NCCN3C3CCCC3)n2)c1,"[-0.235823, 0.085696, 0.083904, -0.41096, 0.068446, 0.292797, -0.274281, -0.108544, 0.423291, -0.272531, 0.024475, 0.52318, -0.59218, -0.403051, 0.008651, -0.063323, -0.262202, 0.124307, -0.186098, -0.11207, -0.112429, -0.174541, -0.491071, -0.131595, 0.119852, 0.118763, 0.133188, 0.12032, 0.146043, 0.137028, 0.071536, 0.319, 0.062692, 0.078131, 0.057538, 0.088638, 0.044448, 0.077452, 0.072915, 0.063737, 0.067145, 0.061108, 0.064661, 0.073821, 0.076198, 0.141738]"
C=CCn1nnc(NS(=O)(=O)c2ccc(C)cc2)n1,"[-0.321684, -0.052082, -0.065787, 0.249919, -0.12479, -0.331494, 0.463951, -0.568541, 1.19912, -0.549566, -0.54587, -0.142459, -0.062175, -0.153417, 0.192644, -0.384097, -0.15234, -0.067283, -0.429215, 0.14111, 0.142209, 0.105327, 0.116272, 0.116676, 0.349617, 0.120995, 0.123225, 0.1254, 0.130162, 0.125962, 0.122461, 0.12575]"
CN(C)CCN1C(=O)c2c(N)ccc3cc4ccccc4c(c23)C1=O,"[-0.220609, -0.136095, -0.230325, -0.055276, -0.038451, -0.199167, 0.486934, -0.543002, -0.265786, 0.350649, -0.595588, -0.212851, -0.081157, 0.042797, -0.13621, 0.048935, -0.136533, -0.109463, -0.07486, -0.156887, 0.084147, -0.167375, 0.061924, 0.477996, -0.51349, 0.096995, 0.074347, 0.098166, 0.098243, 0.096415, 0.073789, 0.055598, 0.076626, 0.083589, 0.084449, 0.331517, 0.34372, 0.13142, 0.119891, 0.114623, 0.109191, 0.106413, 0.105379, 0.119374]"
O=C(O)c1coc2c1CCN(Cc1ccccc1)C2,"[-0.51986, 0.674188, -0.557428, -0.224705, 0.014635, -0.136032, 0.150615, -0.022479, -0.161181, -0.028134, -0.198663, -0.083932, 0.075176, -0.146272, -0.095283, -0.107368, -0.097599, -0.148521, -0.092855, 0.4132, 0.124847, 0.101321, 0.091659, 0.077522, 0.049437, 0.078408, 0.079564, 0.103976, 0.104721, 0.104257, 0.104416, 0.105512, 0.070792, 0.096064]"
O=S(=O)(c1cncc(Cl)c1)N1CCC(O)(C(F)(F)F)C1,"[-0.559507, 1.106836, -0.545648, -0.128609, 0.094096, -0.283368, 0.048373, 0.116075, -0.09526, -0.100155, -0.298589, 0.009312, -0.224936, 0.171726, -0.554033, 0.702792, -0.233798, -0.247185, -0.232818, -0.090799, 0.108016, 0.114462, 0.149452, 0.068256, 0.078528, 0.111563, 0.122966, 0.397932, 0.10864, 0.085677]"
Clc1ccc(C2N(O)C3(N(O)C2(C)C)C(=O)CCCC3)cc1,"[-0.153202, 0.153756, -0.168071, -0.081572, 0.064235, -0.021897, -0.086126, -0.410703, 0.127204, -0.100958, -0.427527, 0.248619, -0.412221, -0.401297, 0.425154, -0.455155, -0.246381, -0.110745, -0.124117, -0.187593, -0.126859, -0.168792, 0.125561, 0.111881, 0.060015, 0.362859, 0.364707, 0.120005, 0.115999, 0.115378, 0.120314, 0.108932, 0.122736, 0.103894, 0.103455, 0.075871, 0.076808, 0.07633, 0.069735, 0.097529, 0.096647, 0.111388, 0.124206]"
Cc1[nH]c(=O)c(C#N)cc1-c1ccn2ccnc2c1,"[-0.418405, 0.311849, -0.36122, 0.521734, -0.573257, -0.129476, 0.299454, -0.450248, -0.042877, -0.104917, 0.096861, -0.217979, 0.00723, 0.053615, -0.167708, 0.009861, -0.471296, 0.287251, -0.235318, 0.148762, 0.150027, 0.140679, 0.343475, 0.135374, 0.133146, 0.122633, 0.138534, 0.122196, 0.150018]"
O=C1c2c(cccc2)OC2(O)Oc3c(cccc3)C=C12,"[-0.479891, 0.432241, -0.168003, 0.279165, -0.217362, -0.042712, -0.133431, -0.058688, -0.343285, 0.670179, -0.603783, -0.312955, 0.265751, -0.041506, -0.100131, -0.136297, -0.048058, -0.216665, -0.021416, -0.226287, 0.138714, 0.109663, 0.110608, 0.115349, 0.418328, 0.11869, 0.111505, 0.107662, 0.140928, 0.131686]"
S1N2C(=O)[C@H]([C@H](O)C)[C@H]2S/C1=C/C(=O)OC(C)(C)C,"[0.130643, -0.272908, 0.523829, -0.461809, -0.233453, 0.311838, -0.570708, -0.430482, 0.082319, -0.020481, 0.052366, -0.36408, 0.626734, -0.520251, -0.333006, 0.448657, -0.427912, -0.433956, -0.435625, 0.13421, 0.052528, 0.378711, 0.125941, 0.127767, 0.127084, 0.098231, 0.16108, 0.122914, 0.122965, 0.122962, 0.123475, 0.127484, 0.125253, 0.12736, 0.122989, 0.127335]"
Cc1cc(C(N)CCC(=O)O)c(Br)s1,"[-0.357185, 0.109169, -0.2403, -0.018791, 0.186998, -0.687736, -0.15053, -0.302666, 0.697406, -0.53879, -0.573653, -0.055281, -0.063851, 0.010331, 0.126472, 0.135658, 0.124484, 0.133017, 0.045993, 0.280073, 0.291289, 0.089331, 0.092894, 0.12091, 0.125342, 0.419416]"
CC1(C)C(=O)N(CCCS(=O)(=O)O)C(C)(C)N1Cl,"[-0.403623, 0.193056, -0.39267, 0.449339, -0.532983, -0.23176, -0.011478, -0.128171, -0.315899, 1.318535, -0.609051, -0.602245, -0.650801, 0.376147, -0.432406, -0.444234, -0.210271, -0.068314, 0.12189, 0.120254, 0.134382, 0.123789, 0.120967, 0.12554, 0.093954, 0.082906, 0.10263, 0.105925, 0.153529, 0.15876, 0.465152, 0.131852, 0.125476, 0.136819, 0.127801, 0.132667, 0.132533]"
s1c2c([N+]([O-])=O)cc(C(F)(F)F)cc2[n+]([O-])c1O,"[0.087498, -0.051673, 0.048646, 0.583209, -0.362446, -0.359583, -0.105037, -0.098056, 0.763624, -0.237872, -0.247017, -0.247946, -0.085146, 0.100972, 0.187985, -0.531279, 0.251801, -0.413949, 0.144273, 0.146276, 0.42572]"
CS(=O)(=O)Nc1cccc(O)c1Br,"[-0.540818, 1.26287, -0.597791, -0.581566, -0.574218, 0.212074, -0.216231, -0.052401, -0.241521, 0.298343, -0.48379, -0.075174, -0.070459, 0.191696, 0.183341, 0.181935, 0.32983, 0.12391, 0.108714, 0.135666, 0.40559]"
S=C1N(CC(=O)OCC)C(=O)C2N1Cc1c(cccc1)C2,"[-0.47839, 0.308017, -0.163897, -0.166855, 0.59237, -0.519111, -0.289389, 0.126127, -0.368026, 0.485581, -0.482146, 0.011032, -0.126846, -0.03744, 0.030717, 0.060854, -0.151406, -0.103432, -0.101214, -0.143035, -0.19779, 0.144423, 0.127249, 0.067682, 0.066298, 0.118481, 0.116844, 0.117991, 0.110055, 0.093023, 0.089902, 0.112809, 0.107461, 0.107502, 0.111623, 0.108814, 0.114122]"
CC(CNC(C)(C)C)Sc1nnnn1C1CCCC1,"[-0.36682, 0.069236, -0.017803, -0.45789, 0.376723, -0.421892, -0.40553, -0.403877, -0.08165, 0.18718, -0.319288, -0.083099, -0.175969, 0.044891, 0.124436, -0.181619, -0.11945, -0.115818, -0.176524, 0.116152, 0.11003, 0.118628, 0.080451, 0.054326, 0.076824, 0.253372, 0.115034, 0.110046, 0.110837, 0.114374, 0.110281, 0.110217, 0.120418, 0.117437, 0.111327, 0.077297, 0.082796, 0.088276, 0.057932, 0.074003, 0.075398, 0.069656, 0.080005, 0.089645]"
Brc1c(N)c(Nc2ncnc3c2cncc3)ccc1,"[-0.104929, -0.00228, 0.185974, -0.628393, 0.09779, -0.362753, 0.398144, -0.496539, 0.294375, -0.461828, 0.279734, -0.163291, 0.113734, -0.347672, 0.105481, -0.213357, -0.15711, -0.119089, -0.120735, 0.320073, 0.323558, 0.312284, 0.0812, 0.071617, 0.092266, 0.136178, 0.127856, 0.112929, 0.124783]"
O=C1n2c3c(nc2C2(C)C(C)(C)C1CC2)cccc3,"[-0.494418, 0.539241, -0.207505, 0.112397, 0.144906, -0.449934, 0.298824, 0.056296, -0.364999, 0.175118, -0.375583, -0.394194, -0.177743, -0.143475, -0.175367, -0.158231, -0.107584, -0.102018, -0.169605, 0.114838, 0.116999, 0.118989, 0.118893, 0.117085, 0.11366, 0.111262, 0.123127, 0.118878, 0.108953, 0.08943, 0.093769, 0.092706, 0.093036, 0.123951, 0.10394, 0.108312, 0.126045]"
CC1(C)CCCN1c1ccc(S(N)(=O)=O)cc1N,"[-0.421391, 0.319651, -0.423896, -0.193545, -0.146255, -0.009624, -0.169211, 0.140141, -0.20315, -0.085341, -0.164411, 1.240538, -0.822862, -0.618153, -0.6191, -0.190411, 0.177465, -0.648505, 0.120525, 0.118657, 0.119542, 0.123828, 0.113906, 0.123829, 0.087703, 0.093232, 0.075295, 0.087101, 0.066212, 0.061464, 0.109839, 0.1185, 0.353866, 0.353158, 0.125131, 0.287175, 0.299099]"
O=C(Nc1ccc2c(c1)OCCO2)C1CCCC2=c3ccccc3=NC12,"[-0.520738, 0.540619, -0.42369, 0.243651, -0.211445, -0.178945, 0.117129, 0.163393, -0.315076, -0.242565, 0.018115, 0.012135, -0.244053, -0.12902, -0.136916, -0.122459, -0.167827, 0.070493, -0.066784, -0.108009, -0.112862, -0.063087, -0.176765, 0.242253, -0.480884, 0.083897, 0.312941, 0.128446, 0.135382, 0.143616, 0.075171, 0.094124, 0.077206, 0.095025, 0.091957, 0.080623, 0.081225, 0.080078, 0.079614, 0.090621, 0.100234, 0.104162, 0.105203, 0.107478, 0.12177, 0.104568]"
COc1ncnc(OC)c1C(=O)N(C)Cc1ccccc1Cl,"[-0.126701, -0.190785, 0.439903, -0.487086, 0.301347, -0.48469, 0.438332, -0.199279, -0.122295, -0.34097, 0.51142, -0.553888, -0.13812, -0.222782, -0.061077, 0.020807, -0.132341, -0.105589, -0.078797, -0.162904, 0.103144, -0.082963, 0.105683, 0.112315, 0.102111, 0.08527, 0.106163, 0.102874, 0.105437, 0.110986, 0.112577, 0.096054, 0.085788, 0.103275, 0.110082, 0.107268, 0.107903, 0.121529]"
Cc1nc(-c2ccccc2)cc2nnc(C(C)N)n12,"[-0.443248, 0.453307, -0.441571, 0.229822, 0.026862, -0.130475, -0.096621, -0.095745, -0.093946, -0.117342, -0.276378, 0.296212, -0.332324, -0.255624, 0.206365, 0.191206, -0.397, -0.693467, -0.147022, 0.147949, 0.131935, 0.148634, 0.109629, 0.107534, 0.105213, 0.104773, 0.106388, 0.158298, 0.056771, 0.11507, 0.118603, 0.116248, 0.291854, 0.298091]"
[O-][n+]1nc(=NCOCCC(C)C)n(O)c2c1cccc2,"[-0.401819, 0.483444, -0.357252, 0.37365, -0.436338, 0.191737, -0.316004, 0.075428, -0.195786, 0.128831, -0.366358, -0.366684, 0.016538, -0.388205, 0.111617, -0.007085, -0.102144, -0.105296, -0.037897, -0.176843, 0.058084, 0.046803, 0.044808, 0.048238, 0.082022, 0.076583, 0.041018, 0.099939, 0.101279, 0.098786, 0.096176, 0.101663, 0.100988, 0.376005, 0.134874, 0.120927, 0.118811, 0.129464]"
COc1c2c(cc3oc(CO)cc(=O)c13)OC(C(C)(C)O)C2,"[-0.124397, -0.175693, 0.249215, -0.15723, 0.274077, -0.370027, 0.286409, -0.190891, 0.255987, 0.036416, -0.524573, -0.390405, 0.458931, -0.507944, -0.291222, -0.243066, 0.1211, 0.379583, -0.438299, -0.434964, -0.600424, -0.194434, 0.086204, 0.104214, 0.107436, 0.162835, 0.07725, 0.099867, 0.375538, 0.157946, 0.073295, 0.122701, 0.125322, 0.126299, 0.12272, 0.118178, 0.123143, 0.388238, 0.109356, 0.101307]"
O=C(N)c1c(=O)c2c([nH]c1-c1cc3c(cc1)OCO3)cc(OC)cc2,"[-0.582377, 0.627326, -0.704309, -0.319485, 0.408356, -0.528833, -0.147689, 0.243307, -0.315227, 0.25608, -0.006298, -0.239345, 0.152998, 0.162915, -0.205011, -0.081198, -0.254476, 0.222358, -0.257719, -0.333301, 0.296316, -0.205942, -0.136317, -0.253522, -0.043041, 0.335251, 0.341049, 0.311893, 0.141568, 0.139262, 0.116376, 0.074637, 0.075931, 0.149461, 0.112747, 0.101085, 0.100872, 0.126991, 0.117311]"
Cc1ccc(C2CC2C(=O)NCC(C)(C)C(N)=O)s1,"[-0.359471, 0.091492, -0.209634, -0.179036, 0.017744, -0.033465, -0.232627, -0.171998, 0.550679, -0.566093, -0.411117, -0.020106, 0.075976, -0.373851, -0.377365, 0.581975, -0.696352, -0.589554, -0.019426, 0.121569, 0.131797, 0.122353, 0.128193, 0.125621, 0.101453, 0.125464, 0.126436, 0.116689, 0.293574, 0.086737, 0.079131, 0.114742, 0.116806, 0.121435, 0.121651, 0.113353, 0.109093, 0.344621, 0.321511]"
CCc1nsc(N(C)Cc2cn(C)nc2C(F)(F)F)n1,"[-0.309754, -0.159365, 0.414445, -0.455633, 0.079011, 0.259177, -0.103017, -0.214175, -0.048152, -0.029984, -0.144019, 0.246766, -0.254909, -0.302504, -0.108967, 0.765792, -0.255153, -0.247729, -0.237598, -0.490415, 0.105541, 0.108018, 0.107882, 0.101566, 0.101547, 0.099324, 0.121701, 0.117487, 0.102602, 0.095648, 0.139546, 0.126899, 0.127344, 0.141079]"
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3CC[S@@+](O)C3)S[C@H]12,"[-0.420387, 0.298698, -0.559837, -0.235433, 0.531048, -0.42737, -0.221812, 0.00647, 0.655091, -0.526136, -0.504867, -0.082077, -0.044438, 0.021264, -0.159268, -0.254626, 0.723705, -0.5188, -0.276411, -0.063716, 0.082767, 0.123292, 0.127863, 0.129189, 0.055703, 0.379146, 0.1372, 0.436142, 0.092456, 0.104861, 0.12703, 0.166852, 0.181125, 0.467553, 0.16997, 0.17733, 0.100422]"
Brc1cc(-c2ccc3n2CCO3)cnn1,"[-0.104553, 0.220639, -0.177544, 0.074058, 0.041102, -0.191817, -0.328774, 0.313182, -0.099254, -0.045875, 0.054464, -0.252655, -0.010387, -0.157672, -0.240881, 0.142056, 0.136258, 0.160014, 0.09144, 0.096677, 0.089582, 0.0895, 0.10044]"
NC1=NC2(C(=O)Nc3cc(F)cc(F)c32)n2c(nc3ccccc23)N1,"[-0.700015, 0.613419, -0.594301, 0.281697, 0.494777, -0.474931, -0.414124, 0.268437, -0.360463, 0.363463, -0.154147, -0.400547, 0.342499, -0.129948, -0.264869, -0.215369, 0.473178, -0.535975, 0.162254, -0.166225, -0.115321, -0.108168, -0.178202, 0.100993, -0.459753, 0.34951, 0.342059, 0.349542, 0.166011, 0.178148, 0.123519, 0.102226, 0.10588, 0.108684, 0.346062]"
CC(C)(C(=O)O)n1nnc(-c2nc(-c3ccccc3)no2)c1N,"[-0.4053, 0.186289, -0.401499, 0.610655, -0.518988, -0.521041, -0.032075, -0.122321, -0.189437, -0.129504, 0.38449, -0.475256, 0.298566, 0.021487, -0.111998, -0.094865, -0.086696, -0.095765, -0.103295, -0.289404, -0.107348, 0.33171, -0.631079, 0.123355, 0.139725, 0.138963, 0.143082, 0.139766, 0.123636, 0.430448, 0.110693, 0.108706, 0.105788, 0.109711, 0.112513, 0.355948, 0.34034]"
Clc1ncnc(Cl)c1I,"[-0.064251, 0.320039, -0.381964, 0.295227, -0.382366, 0.321118, -0.064527, -0.156568, 0.009417, 0.103874]"
S(=O)(=O)(N(OC)C)c1cc2c(cc1)N1C(C(=O)N2)CCC1,"[1.076427, -0.564681, -0.570593, -0.151276, -0.165543, -0.157383, -0.249698, -0.123413, -0.172027, 0.148395, 0.116842, -0.185956, -0.089641, -0.150152, 0.00732, 0.531874, -0.558565, -0.393131, -0.160807, -0.134316, -0.016459, 0.088045, 0.115745, 0.098151, 0.127535, 0.128585, 0.109226, 0.139505, 0.124669, 0.126943, 0.080549, 0.327211, 0.096836, 0.090978, 0.080841, 0.090351, 0.063926, 0.073686]"
Brc1nccc(OC2CC2)c1Br,"[-0.111513, 0.22377, -0.360743, 0.136381, -0.275911, 0.284607, -0.226349, 0.160703, -0.256512, -0.269834, -0.091817, -0.05462, 0.098797, 0.141358, 0.081921, 0.122289, 0.136628, 0.13401, 0.126836]"
CCC(C)Cn1nnc(-c2ccc(C(=O)OC)cc2)n1,"[-0.325615, -0.105094, 0.062448, -0.369408, -0.109139, 0.259515, -0.133673, -0.273957, 0.239375, 0.041804, -0.108921, -0.082458, -0.064861, 0.564952, -0.529783, -0.250284, -0.129653, -0.08293, -0.112084, -0.329397, 0.099528, 0.102085, 0.102545, 0.06738, 0.07077, 0.058616, 0.109356, 0.107339, 0.112086, 0.103971, 0.115085, 0.117643, 0.114477, 0.111142, 0.105284, 0.104717, 0.121021, 0.116117]"
NC1(C#Cc2cncc(C(=O)N3CCOCC3)c2)CCCCC1,"[-0.72689, 0.345887, -0.108541, -0.169891, 0.111152, 0.056335, -0.323361, 0.069478, -0.064311, 0.470666, -0.563433, -0.152906, -0.074737, 0.047251, -0.308067, 0.045462, -0.05932, -0.108787, -0.210743, -0.11598, -0.125297, -0.119491, -0.190543, 0.290754, 0.289213, 0.099975, 0.098792, 0.078837, 0.087907, 0.080384, 0.055118, 0.077716, 0.055346, 0.079176, 0.102083, 0.128112, 0.084258, 0.082284, 0.07095, 0.060943, 0.063899, 0.068943, 0.070626, 0.073669, 0.086602, 0.09048]"
N#CCCCS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl,"[-0.474969, 0.331577, -0.16036, -0.089337, -0.324116, 1.100667, -0.574169, -0.563081, -0.138346, -0.12243, 0.160962, -0.10051, -0.122943, -0.073176, 0.661095, -0.524865, -0.551114, 0.124138, -0.052808, 0.133611, 0.139733, 0.097449, 0.103258, 0.130547, 0.147007, 0.153147, 0.148442, 0.44059]"
Clc1ccc(S(=O)(=O)Cc2ncn(C)c2[N+]([O-])=O)cc1,"[-0.123073, 0.174859, -0.155604, -0.03402, -0.128901, 1.099517, -0.57445, -0.57967, -0.364294, 0.205023, -0.409465, 0.132907, 0.05927, -0.23496, -0.025082, 0.574689, -0.391775, -0.394807, -0.055607, -0.158644, 0.141614, 0.120099, 0.171574, 0.15961, 0.132593, 0.131924, 0.128908, 0.129975, 0.128071, 0.139717]"
CC(C)(C)c1cc(N2CCC(C(N)=O)C2)nc(C(C)(C)C)n1,"[-0.384012, 0.206114, -0.373482, -0.372313, 0.260443, -0.36837, 0.359651, -0.138324, -0.013977, -0.159871, -0.117035, 0.613471, -0.713262, -0.576914, -0.035053, -0.478044, 0.373545, 0.190546, -0.371722, -0.374467, -0.37785, -0.448451, 0.11278, 0.108024, 0.108389, 0.107448, 0.10764, 0.105455, 0.108515, 0.106062, 0.108074, 0.12666, 0.061785, 0.077575, 0.089981, 0.087572, 0.095009, 0.337951, 0.351689, 0.072846, 0.072801, 0.107766, 0.109117, 0.108983, 0.105837, 0.102724, 0.107384, 0.104623, 0.105259, 0.101429]"
COc1cc(C(=O)NCC2COc3ccccc3O2)cc(OC)c1C,"[-0.132557, -0.19516, 0.221019, -0.30567, 0.005978, 0.536239, -0.556669, -0.416039, -0.030151, 0.134996, -0.014919, -0.23833, 0.138456, -0.199157, -0.115978, -0.112954, -0.199052, 0.146074, -0.263437, -0.295556, 0.219471, -0.195592, -0.133822, -0.063873, -0.336895, 0.110124, 0.096025, 0.099168, 0.118571, 0.302587, 0.089591, 0.098921, 0.065656, 0.07774, 0.096033, 0.132115, 0.105419, 0.102478, 0.133321, 0.12474, 0.097541, 0.108764, 0.100008, 0.114207, 0.115387, 0.115182]"
O=C(OC1C2(C)C3(OC3)C(OC3C=C(C)C(=O)CC23C)C1)/C=C\C,"[-0.533309, 0.622715, -0.300396, 0.161943, 0.021575, -0.378082, 0.131828, -0.272116, -0.103885, 0.144408, -0.321382, 0.131066, -0.132178, 0.014485, -0.362674, 0.454395, -0.474168, -0.311675, 0.104006, -0.384442, -0.264115, -0.328433, 0.08555, -0.346067, 0.054931, 0.124515, 0.113269, 0.114914, 0.113602, 0.110642, 0.062424, 0.040592, 0.128401, 0.120498, 0.119652, 0.119589, 0.126879, 0.116344, 0.119044, 0.12539, 0.110395, 0.113382, 0.10754, 0.136794, 0.094036, 0.110768, 0.128861, 0.128487]"
Clc1c(Cl)ccc(NC(=S)NC=C(C(=O)N)C(=O)N)c1,"[-0.096278, 0.101851, 0.087571, -0.100355, -0.126556, -0.146851, 0.23161, -0.366772, 0.421163, -0.514338, -0.311701, 0.153039, -0.32634, 0.619534, -0.578432, -0.70493, 0.621871, -0.593556, -0.690129, -0.223755, 0.140301, 0.132388, 0.318236, 0.30718, 0.09484, 0.346701, 0.352805, 0.341652, 0.359434, 0.149821]"
CC(C)(C)N1C(=O)NC2C1NC(=O)N2C(C)(C)C,"[-0.411216, 0.379943, -0.420274, -0.413203, -0.339151, 0.64737, -0.5848, -0.528128, 0.206682, 0.207109, -0.525853, 0.644729, -0.585043, -0.336668, 0.379252, -0.408316, -0.412741, -0.41813, 0.130715, 0.121396, 0.116319, 0.124185, 0.113708, 0.123604, 0.124798, 0.112853, 0.118569, 0.314076, 0.062127, 0.062004, 0.31292, 0.130989, 0.115583, 0.119926, 0.124335, 0.1131, 0.117962, 0.112728, 0.123957, 0.122584]"
S(=O)(=O)(NC(=O)C(SC)C)CCc1ccccc1,"[1.250491, -0.567013, -0.585489, -0.608963, 0.586935, -0.509054, -0.068744, -0.104017, -0.353849, -0.351564, -0.316681, -0.143411, 0.110202, -0.154688, -0.091005, -0.109228, -0.091215, -0.156388, 0.344048, 0.108112, 0.154873, 0.13384, 0.13303, 0.120433, 0.120109, 0.116463, 0.150089, 0.151803, 0.095318, 0.099415, 0.113027, 0.104505, 0.10572, 0.101939, 0.110957]"
CC(=CC(=O)O)c1sc(C)nc1-c1c(C)nn(C)c1C,"[-0.385492, 0.24117, -0.363522, 0.689802, -0.569118, -0.564675, -0.12338, -0.010157, 0.268798, -0.395328, -0.392238, 0.189641, -0.208539, 0.222518, -0.376214, -0.410296, 0.156207, -0.244052, 0.143782, -0.383678, 0.142957, 0.121291, 0.13261, 0.142125, 0.416664, 0.141603, 0.141676, 0.146061, 0.123588, 0.128244, 0.1203, 0.135276, 0.117072, 0.114485, 0.131275, 0.130338, 0.129208]"
O=C(OC)C1=CC2(c3c(cccc3)CC(OC)C2C)C2C=CC1C2,"[-0.533431, 0.567227, -0.259837, -0.123182, -0.096294, -0.103668, 0.054682, 0.006957, 0.075551, -0.15759, -0.10473, -0.106143, -0.136905, -0.237427, 0.166244, -0.27152, -0.132899, -0.02415, -0.352082, -0.01678, -0.152356, -0.136175, 0.020209, -0.184961, 0.099229, 0.107713, 0.100578, 0.103702, 0.108438, 0.100148, 0.102695, 0.100058, 0.103343, 0.093405, 0.03151, 0.080068, 0.100359, 0.078733, 0.062474, 0.104976, 0.110961, 0.110278, 0.067653, 0.109561, 0.117651, 0.076737, 0.086979, 0.082013]"
NCc1cccnc1NS(=O)(=O)c1ccccc1Cl,"[-0.677057, 0.046024, -0.02557, -0.07041, -0.164258, 0.100308, -0.413441, 0.336615, -0.571784, 1.176656, -0.563564, -0.549464, -0.171757, -0.06166, -0.095312, -0.039993, -0.151468, 0.16281, -0.088852, 0.283009, 0.280397, 0.041149, 0.085183, 0.106184, 0.116858, 0.085046, 0.321778, 0.131634, 0.119648, 0.117097, 0.134194]"
Nc1nc(SCn2nnc3ccccc3c2=O)nc2sccc12,"[-0.645813, 0.471939, -0.515998, 0.373143, -0.089035, -0.071341, 0.001659, -0.038386, -0.234095, 0.171697, -0.135698, -0.058461, -0.078336, -0.070818, -0.101272, 0.45625, -0.500217, -0.442478, 0.196451, 0.058708, -0.178755, -0.128779, -0.153244, 0.35265, 0.350462, 0.12436, 0.122284, 0.128836, 0.117419, 0.114033, 0.119636, 0.156031, 0.127168]"
Nn1c(-c2ccncc2)nn2c(=O)c3ccccc3nc12,"[-0.502391, 0.007202, 0.229965, 0.06299, -0.159336, 0.096338, -0.335492, 0.097344, -0.150705, -0.291464, -0.032566, 0.481488, -0.504795, -0.154393, -0.073069, -0.113368, -0.060278, -0.175785, 0.249993, -0.511849, 0.349729, 0.299171, 0.294843, 0.116505, 0.095289, 0.092512, 0.127846, 0.11652, 0.109703, 0.110601, 0.127451]"
O=C(OC)C1=C2C(CC)(CCC1=O)Cc1c2ccc2c1cn[nH]2,"[-0.519384, 0.610148, -0.259319, -0.123244, -0.272574, 0.074994, 0.108147, -0.126784, -0.323911, -0.169681, -0.251465, 0.480233, -0.497863, -0.231059, 0.087211, -0.027138, -0.095956, -0.189354, 0.174369, -0.086558, -0.038546, -0.241285, -0.167857, 0.098032, 0.111202, 0.108098, 0.080247, 0.07761, 0.101361, 0.10313, 0.108917, 0.085238, 0.085806, 0.120608, 0.11158, 0.111214, 0.105586, 0.102658, 0.132019, 0.127913, 0.315655]"
Cc1nc(C(=O)Nc2ncc[nH]2)c(-c2ccccc2)s1,"[-0.395395, 0.273932, -0.393097, 0.009663, 0.530727, -0.503576, -0.445899, 0.480269, -0.466182, -0.058047, -0.087557, -0.331331, -0.01247, 0.067256, -0.13659, -0.093002, -0.095385, -0.093805, -0.104504, 0.008601, 0.146102, 0.142017, 0.143241, 0.307388, 0.120241, 0.120654, 0.326962, 0.106723, 0.105621, 0.105521, 0.10826, 0.11366]"
CCC(NC(=O)c1n[nH]c(-n2cnnc2)n1)c1ccccc1,"[-0.322609, -0.128224, 0.127054, -0.42399, 0.503766, -0.532495, 0.205713, -0.282259, -0.185407, 0.405001, -0.067227, 0.114621, -0.248248, -0.246326, 0.087705, -0.467648, 0.050867, -0.138744, -0.091803, -0.105888, -0.096138, -0.142588, 0.105329, 0.099029, 0.105501, 0.07429, 0.081767, 0.07483, 0.294508, 0.336603, 0.147811, 0.141029, 0.107392, 0.104304, 0.103705, 0.105016, 0.103753]"
CC(=O)c1c(C)nc(N2C(C)CCCC2C)nc1C,"[-0.477554, 0.545107, -0.496452, -0.31911, 0.355675, -0.409103, -0.500262, 0.480204, -0.207964, 0.181142, -0.385045, -0.184189, -0.108154, -0.182643, 0.182711, -0.390191, -0.496558, 0.366753, -0.411317, 0.148666, 0.133393, 0.14722, 0.133611, 0.134, 0.134615, 0.048107, 0.113374, 0.111055, 0.11097, 0.087078, 0.074097, 0.067873, 0.067904, 0.072807, 0.086894, 0.046298, 0.111424, 0.112633, 0.115007, 0.134004, 0.136441, 0.129479]"
CC(=O)c1cc(-c2nccn2CCn2[nH]c(=O)ccc2=O)cs1,"[-0.461684, 0.520374, -0.485115, -0.132751, -0.134956, 0.002704, 0.229618, -0.433312, -0.040337, -0.138956, -0.00863, -0.06036, -0.076199, -0.038857, -0.327714, 0.530019, -0.550367, -0.14793, -0.154309, 0.466276, -0.527407, -0.206124, 0.153511, 0.14822, 0.15078, 0.147404, 0.13769, 0.11807, 0.140637, 0.110731, 0.085849, 0.096929, 0.111059, 0.297075, 0.153459, 0.158407, 0.166194]"
O=C(C1=C(OC)OC(/C=C/C=C/C(O)C)(C)C1=O)/C=C/C,"[-0.545587, 0.50391, -0.415703, 0.490525, -0.165036, -0.134292, -0.277543, 0.253478, -0.192702, -0.079838, -0.107566, -0.177417, 0.304807, -0.606501, -0.395733, -0.40762, 0.389586, -0.481697, -0.298729, 0.06068, -0.345927, 0.123831, 0.123843, 0.129413, 0.129577, 0.10842, 0.111596, 0.116909, 0.030805, 0.391497, 0.12015, 0.117594, 0.116524, 0.138664, 0.135849, 0.142614, 0.125626, 0.094507, 0.120629, 0.126209, 0.124649]"
CC(C)(C)OC(=O)N1CCC2(CCCCC2N)CC1,"[-0.42166, 0.454131, -0.436079, -0.435966, -0.360958, 0.669667, -0.608573, -0.252946, -0.000495, -0.206646, 0.101723, -0.180998, -0.115303, -0.118696, -0.18794, 0.165814, -0.70543, -0.202398, -0.002614, 0.118814, 0.120041, 0.1203, 0.127806, 0.120547, 0.120346, 0.127698, 0.121787, 0.124357, 0.059235, 0.085117, 0.088808, 0.080767, 0.076057, 0.071516, 0.066521, 0.058797, 0.062521, 0.06751, 0.073486, 0.067828, 0.029887, 0.272319, 0.27873, 0.089754, 0.080954, 0.06031, 0.073548]"
C=CCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)C[C@H]1c1ccccc1,"[-0.339552, -0.061324, 0.082606, -0.289865, 0.605764, -0.530376, -0.274696, 0.522976, -0.4699, -0.364761, 0.413147, -0.441814, -0.595483, -0.249158, -0.002637, 0.069249, -0.143981, -0.089266, -0.111308, -0.089259, -0.143683, 0.139203, 0.137272, 0.105736, 0.08404, 0.080689, 0.128813, 0.14084, 0.122415, 0.131242, 0.128896, 0.124579, 0.38313, 0.100311, 0.104719, 0.069819, 0.106119, 0.101835, 0.102528, 0.102747, 0.108389]"
Nc1c(Br)sc2c3c(sc12)CCNC3,"[-0.62507, 0.223644, -0.158237, -0.054319, 0.033362, -0.054931, -0.014399, -0.001156, 0.018505, -0.117472, -0.173703, 0.02219, -0.436389, 0.003179, 0.326282, 0.314036, 0.092985, 0.099291, 0.03968, 0.072366, 0.257043, 0.055576, 0.077536]"
[O-][N+](=O)c1c(NN)ccc(C(=O)c2n3c(cc2C)cccc3)c1,"[-0.41611, 0.584748, -0.40002, -0.05266, 0.192886, -0.210004, -0.517329, -0.190805, -0.05655, -0.034846, 0.375381, -0.494422, -0.131466, 0.065358, 0.171407, -0.342999, 0.12942, -0.35887, -0.174596, -0.072965, -0.17146, 0.000644, -0.118776, 0.270542, 0.280402, 0.295622, 0.120289, 0.117283, 0.146929, 0.118402, 0.124532, 0.117558, 0.13003, 0.113796, 0.12682, 0.125934, 0.135892]"
O=S(c1snnc1-c1ccc(F)cc1)C1CCCCC1,"[-0.593575, 0.558413, -0.190523, 0.223237, -0.163466, -0.13547, 0.120201, 0.00931, -0.077365, -0.219738, 0.312445, -0.166197, -0.221061, -0.095625, -0.06731, -0.144995, -0.112212, -0.127925, -0.114661, -0.158002, 0.118235, 0.144303, 0.147909, 0.11449, 0.094439, 0.085986, 0.080988, 0.070373, 0.075713, 0.070882, 0.068951, 0.070437, 0.072785, 0.082268, 0.066758]"
BrC(Br)(Br)Br,"[-0.043111, 0.173631, -0.043431, -0.043669, -0.04342]"
O=C(OCc1c(=O)c2c(oc1)cc(O)cc2O)C,"[-0.549893, 0.683294, -0.305545, 0.06189, -0.156426, 0.41602, -0.488856, -0.280435, 0.296009, -0.150645, 0.074542, -0.421216, 0.397318, -0.485849, -0.411316, 0.375261, -0.452325, -0.500999, 0.094055, 0.088236, 0.114621, 0.160182, 0.409715, 0.158075, 0.40075, 0.162225, 0.150653, 0.160658]"
NCC(O)c1cc2cccc(Br)c2s1,"[-0.673974, -0.011631, 0.214279, -0.548654, 0.000185, -0.239439, 0.085361, -0.141167, -0.088125, -0.14909, 0.074842, -0.113167, -0.053947, 0.02595, 0.291815, 0.296979, 0.081793, 0.054212, 0.048623, 0.354132, 0.141008, 0.116608, 0.108877, 0.12453]"
CC(C)(C)OC(=O)N1CC2(CC(=O)NC2CO)C1,"[-0.423457, 0.453095, -0.436611, -0.437337, -0.362387, 0.675794, -0.583519, -0.252647, -0.076992, 0.100556, -0.320794, 0.590876, -0.588109, -0.465743, 0.073779, 0.044306, -0.543837, -0.074391, 0.120552, 0.122736, 0.120831, 0.126228, 0.124619, 0.120117, 0.123037, 0.127276, 0.127242, 0.089074, 0.083238, 0.128432, 0.131745, 0.323568, 0.063043, 0.075919, 0.064078, 0.376913, 0.091934, 0.086836]"
CN1CCCCCC1C(=O)NCCCc1ccco1,"[-0.236348, -0.193665, -0.01175, -0.152452, -0.123084, -0.123808, -0.169139, -0.006104, 0.5085, -0.571515, -0.430223, 0.036744, -0.150253, -0.20262, 0.234779, -0.268984, -0.209916, -0.003967, -0.18468, 0.099041, 0.07925, 0.099193, 0.059614, 0.036993, 0.069248, 0.083757, 0.063468, 0.064496, 0.060534, 0.072193, 0.089632, 0.083086, 0.079216, 0.305838, 0.061264, 0.071986, 0.087173, 0.085069, 0.089657, 0.109087, 0.147974, 0.143062, 0.117655]"
CN1CCOC(C(=O)N2CCCC(n3nccc3C(F)(F)F)C2)C1,"[-0.232568, -0.166775, -0.0797, 0.033166, -0.291127, 0.066431, 0.447651, -0.557499, -0.150345, -0.019338, -0.146636, -0.179689, 0.0888, 0.13977, -0.27933, -0.006019, -0.221288, -0.126927, 0.760694, -0.252005, -0.234588, -0.25002, -0.071773, -0.098353, 0.104165, 0.070248, 0.100583, 0.073419, 0.082665, 0.049494, 0.078644, 0.054734, 0.073483, 0.06981, 0.093774, 0.074565, 0.096536, 0.089374, 0.068558, 0.127971, 0.159697, 0.104288, 0.083169, 0.081458, 0.090831]"
COc1ccc(CCNC(=O)c2nonc2NC(C)=O)cc1OC,"[-0.13205, -0.234738, 0.13883, -0.189291, -0.159928, 0.109451, -0.196783, 0.038029, -0.379782, 0.525934, -0.541286, -0.051478, -0.175197, 0.082732, -0.274972, 0.309589, -0.427952, 0.651574, -0.487324, -0.523039, -0.257394, 0.152691, -0.232121, -0.131848, 0.091579, 0.090564, 0.10459, 0.131059, 0.111071, 0.092686, 0.094802, 0.087133, 0.074111, 0.303716, 0.317074, 0.158501, 0.155812, 0.154615, 0.1317, 0.092821, 0.104028, 0.090491]"
Cc1nc2ccccc2nc1-c1oc2ccccc2c1N,"[-0.40883, 0.265963, -0.375282, 0.166159, -0.15928, -0.077662, -0.086209, -0.151467, 0.159111, -0.337143, 0.125422, 0.01674, -0.199453, 0.214159, -0.194888, -0.093177, -0.128279, -0.112784, -0.093485, 0.139013, -0.62666, 0.134094, 0.137393, 0.123459, 0.120601, 0.111642, 0.109587, 0.121769, 0.135083, 0.107108, 0.104653, 0.111702, 0.319244, 0.321696]"
Clc1n(O)c2c([n+](=O)c1C#N)cc(C)c(C)c2,"[0.086185, 0.175616, 0.170643, -0.346078, 0.121432, 0.042573, 0.356974, -0.276962, -0.024975, 0.244159, -0.313129, -0.1661, 0.151468, -0.381748, 0.183208, -0.379733, -0.213922, 0.417812, 0.150939, 0.140874, 0.141558, 0.140311, 0.145532, 0.145166, 0.139082, 0.149115]"
s1n(C(=O)CCc2c(OC)cccc2)c(=O)c2c1cccc2,"[0.081966, -0.279528, 0.576402, -0.462238, -0.279467, -0.129506, -0.000204, 0.201029, -0.193978, -0.128211, -0.243333, -0.083688, -0.138791, -0.136158, 0.506605, -0.482956, -0.095243, 0.031965, -0.133119, -0.061099, -0.107726, -0.063795, 0.121243, 0.11764, 0.088388, 0.090226, 0.106224, 0.093378, 0.097023, 0.117228, 0.105487, 0.10137, 0.107045, 0.126087, 0.115924, 0.114063, 0.119744]"
CC(C)CC(O)(CC(=O)O)c1ccc(Cl)s1,"[-0.360857, 0.129478, -0.363197, -0.270772, 0.349842, -0.561194, -0.368305, 0.71167, -0.552268, -0.554547, -0.074892, -0.122995, -0.188629, 0.047058, -0.07615, 0.043701, 0.103531, 0.103589, 0.107441, 0.039394, 0.109858, 0.093228, 0.112419, 0.098143, 0.099438, 0.361492, 0.14824, 0.142054, 0.419101, 0.131583, 0.142545]"
C#CCC(N)c1nnc(-c2c(O)ccc3ccccc23)o1,"[-0.407528, 0.048986, -0.177642, 0.143165, -0.705179, 0.325655, -0.305682, -0.292903, 0.368375, -0.196084, 0.318864, -0.472864, -0.238709, -0.08641, 0.04473, -0.13956, -0.111552, -0.07891, -0.150599, 0.071611, -0.220251, 0.250715, 0.121206, 0.119655, 0.086188, 0.299557, 0.297328, 0.404784, 0.13514, 0.115314, 0.110396, 0.106905, 0.108154, 0.107143]"
CNc1nnc(-c2sc(C3CCCO3)nc2C)s1,"[-0.173509, -0.307743, 0.289318, -0.337834, -0.186643, 0.130331, -0.148395, 0.023212, 0.139745, 0.161693, -0.179898, -0.151961, 0.073969, -0.315976, -0.402206, 0.276536, -0.387068, -0.046392, 0.104402, 0.096384, 0.1204, 0.305323, 0.071322, 0.096747, 0.089651, 0.080512, 0.087679, 0.057098, 0.043836, 0.131268, 0.125182, 0.133018]"
Cc1[nH]c2c(-c3ccccc3)c(=O)[nH]n2c(=O)c1CCC(=O)O,"[-0.410557, 0.304371, -0.330434, 0.275361, -0.297743, 0.123045, -0.167645, -0.092304, -0.109182, -0.088619, -0.137196, 0.506418, -0.542488, -0.337169, -0.055453, 0.459923, -0.503382, -0.222174, -0.101794, -0.294657, 0.694062, -0.560521, -0.55256, 0.145286, 0.152234, 0.149845, 0.316199, 0.104022, 0.104409, 0.10477, 0.108113, 0.112574, 0.322607, 0.096142, 0.092666, 0.122456, 0.120441, 0.388936]"
N=C(N)c1c(F)cccc1NCc1ccc(C(=O)O)cc1,"[-0.762914, 0.549127, -0.696462, -0.268689, 0.288965, -0.159845, -0.298008, -0.026013, -0.25283, 0.260053, -0.363078, -0.018465, 0.10004, -0.139185, -0.07643, -0.085145, 0.643226, -0.56409, -0.556509, -0.075445, -0.156949, 0.309683, 0.33776, 0.328216, 0.138461, 0.107562, 0.108835, 0.270767, 0.07072, 0.102697, 0.110373, 0.113327, 0.428688, 0.11551, 0.116048]"
C[C@H]1N[C@H](C(=O)N2CCC[C@H]2C#N)C[C@@H]1C(=O)N1CCC1,"[-0.381634, 0.191069, -0.464668, 0.050822, 0.461311, -0.524047, -0.213604, -0.009283, -0.137907, -0.164645, 0.105594, 0.262263, -0.443586, -0.188556, -0.144116, 0.489729, -0.550841, -0.205635, -0.015146, -0.174995, -0.023557, 0.104431, 0.118278, 0.115395, 0.052706, 0.249401, 0.06621, 0.081964, 0.075436, 0.094762, 0.08445, 0.105046, 0.099577, 0.091439, 0.084473, 0.085121, 0.08532, 0.080078, 0.075063, 0.091746, 0.095573, 0.075326, 0.069636]"
N#CC(C(=O)c1ncccc1C(F)(F)F)c1ccc(F)cn1,"[-0.436763, 0.306318, -0.175113, 0.411935, -0.378193, 0.118674, -0.307066, 0.116368, -0.106507, -0.02747, -0.158739, 0.771177, -0.249079, -0.246251, -0.244197, 0.214608, -0.131041, -0.16367, 0.257095, -0.149638, -0.034158, -0.32625, 0.15092, 0.104935, 0.13535, 0.135924, 0.133306, 0.153961, 0.123562]"
O[C@]1(C#C)[C@]2(C)[C@H]([C@@H]3[C@@H]([C@@H]4[C@H](C[C@@](O)(C#C)C4)CC3)CC2)CC1,"[-0.561825, 0.318141, -0.05517, -0.354665, 0.094744, -0.360373, -0.042449, -0.014065, -0.029231, -0.020069, 0.012768, -0.261625, 0.395503, -0.581635, -0.069692, -0.360642, -0.238076, -0.152251, -0.150454, -0.14739, -0.176264, -0.151062, -0.219082, 0.384067, 0.244006, 0.114268, 0.104457, 0.111795, 0.052629, 0.047382, 0.052688, 0.057516, 0.054099, 0.099333, 0.090949, 0.378662, 0.244833, 0.107001, 0.092648, 0.065728, 0.069721, 0.066519, 0.071606, 0.0783, 0.065099, 0.075808, 0.068038, 0.070593, 0.075009, 0.093941, 0.088171]"
[S@+]1(O)[C@](c2cnccc2)(C(=S)NCCC(=O)OC)CCCC1,"[0.603061, -0.486124, -0.030899, -0.027771, 0.051901, -0.320776, 0.111453, -0.123376, -0.05988, 0.243061, -0.400353, -0.245462, 0.042782, -0.317549, 0.628137, -0.525603, -0.258039, -0.130071, -0.184531, -0.134247, -0.11579, -0.247413, 0.446788, 0.100631, 0.102708, 0.129337, 0.114755, 0.29937, 0.08891, 0.097432, 0.1375, 0.130386, 0.107291, 0.10656, 0.115871, 0.121448, 0.113119, 0.109208, 0.081933, 0.095409, 0.119826, 0.16231, 0.146697]"
CCC(C)(NCc1ncc(C(C)C)o1)c1nc(C)cs1,"[-0.323709, -0.14096, 0.246679, -0.39309, -0.443104, -0.0797, 0.370295, -0.434179, -0.142275, 0.162685, 0.066987, -0.359196, -0.359449, -0.208778, 0.12912, -0.388996, 0.279404, -0.388726, -0.310088, 0.02298, 0.109815, 0.100027, 0.099533, 0.084477, 0.084332, 0.121208, 0.118699, 0.125473, 0.251136, 0.085502, 0.102901, 0.137193, 0.071039, 0.111107, 0.104967, 0.109168, 0.109301, 0.112371, 0.105097, 0.128919, 0.128424, 0.127088, 0.166324]"
S=c1n(N=Cc2oc(-c3c([N+]([O-])=O)cccc3)cc2)c(C)n[nH]1,"[-0.523706, 0.279661, 0.026034, -0.190781, 0.01178, 0.179881, -0.178, 0.186152, 0.001947, 0.020735, 0.584656, -0.390417, -0.376131, -0.116728, -0.080513, -0.060518, -0.109893, -0.193109, -0.194253, 0.321633, -0.418289, -0.319657, -0.172764, 0.108155, 0.135903, 0.120428, 0.118934, 0.127932, 0.155656, 0.153314, 0.148562, 0.158728, 0.150731, 0.333938]"
Nc1ccc(-c2ccc(Cl)c(Cl)c2)[nH]c1=O,"[-0.639235, 0.150822, -0.190335, -0.226405, 0.162121, 0.04263, -0.11844, -0.131763, 0.089206, -0.103318, 0.096143, -0.098128, -0.182401, -0.357436, 0.46412, -0.591715, 0.320566, 0.340014, 0.125869, 0.127444, 0.119955, 0.133955, 0.136992, 0.329341]"
O=c1[nH]nc(SCc2c(F)cccc2Cl)c(=O)[nH]1,"[-0.568887, 0.663036, -0.249358, -0.117633, -0.006169, -0.076637, -0.163813, -0.07678, 0.266022, -0.144291, -0.228195, -0.039704, -0.18507, 0.123081, -0.09887, 0.521584, -0.492183, -0.483451, 0.335695, 0.117399, 0.139147, 0.14359, 0.119041, 0.132287, 0.370157]"
O=C1OCC=C1CCC(=O)N(NC(=O)C)/C=C\CCCC,"[-0.506198, 0.550225, -0.300123, 0.049551, -0.14084, -0.045495, -0.112026, -0.270208, 0.515371, -0.528248, -0.061098, -0.36731, 0.619948, -0.537948, -0.485602, -0.084811, -0.092388, -0.133069, -0.121818, -0.072757, -0.329007, 0.100713, 0.098506, 0.149958, 0.095052, 0.099394, 0.126916, 0.106011, 0.291331, 0.153714, 0.151107, 0.158008, 0.101696, 0.105237, 0.091621, 0.074827, 0.07043, 0.069413, 0.062995, 0.058386, 0.095139, 0.09574, 0.097659]"
O=C(O)[C@H]1NCCC[C@@H]1[C@@H](O)CP(=O)(O)O,"[-0.59502, 0.663232, -0.55338, -0.004802, -0.435223, 0.014348, -0.139726, -0.145053, -0.058454, 0.275224, -0.567105, -0.539037, 1.399677, -0.828915, -0.702765, -0.69138, 0.427939, 0.070957, 0.257446, 0.070487, 0.033502, 0.06949, 0.07754, 0.076183, 0.084301, 0.079385, 0.039213, 0.38811, 0.16217, 0.158113, 0.462404, 0.451139]"
CC(C)N(CC(F)(F)F)C(C(=O)O)c1ccccc1,"[-0.382874, 0.1993, -0.392476, -0.202586, -0.252959, 0.762857, -0.267886, -0.249485, -0.241023, -0.063691, 0.65247, -0.530094, -0.554018, 0.059417, -0.144401, -0.097601, -0.098951, -0.097509, -0.115919, 0.116742, 0.115635, 0.107387, 0.047504, 0.121387, 0.108408, 0.112836, 0.124983, 0.127352, 0.072898, 0.427702, 0.106354, 0.104546, 0.10291, 0.107316, 0.113471]"
Cc1ccn(CCNC(C)C2CCCO2)c(=O)c1,"[-0.374473, 0.233479, -0.279286, 0.036804, -0.091502, -0.052203, -0.015236, -0.449455, 0.134467, -0.378993, 0.148936, -0.182543, -0.150646, 0.073272, -0.324246, 0.503833, -0.602186, -0.35162, 0.12418, 0.12611, 0.125987, 0.125521, 0.113869, 0.088326, 0.097938, 0.079752, 0.042159, 0.24184, 0.049233, 0.104477, 0.108817, 0.11295, 0.028191, 0.081821, 0.083826, 0.079908, 0.076488, 0.055012, 0.035865, 0.139328]"
S(c1c(NC=C2C(=O)NC(=O)N=C2O)cccc1)c1ccccc1,"[-0.094674, -0.008751, 0.15749, -0.265775, 0.188988, -0.342359, 0.576071, -0.559923, -0.512754, 0.723401, -0.596194, -0.64236, 0.53913, -0.483292, -0.15889, -0.081634, -0.085416, -0.120845, 0.061104, -0.136461, -0.075327, -0.093943, -0.073775, -0.134667, 0.303512, 0.111937, 0.348842, 0.425195, 0.134885, 0.113394, 0.115683, 0.122874, 0.112034, 0.107175, 0.104601, 0.107917, 0.112808]"
CSC1=N/C(=C\c2ccccc2)C(=O)N1CN1CCCCC1,"[-0.342025, 0.000271, 0.275204, -0.449895, 0.072015, -0.135172, 0.104536, -0.137893, -0.100572, -0.093551, -0.103211, -0.116375, 0.461318, -0.50354, -0.231252, 0.0815, -0.231632, -0.032242, -0.152294, -0.112665, -0.149602, -0.025169, 0.145672, 0.158071, 0.144597, 0.118876, 0.110506, 0.1045, 0.104248, 0.106308, 0.10665, 0.072734, 0.077779, 0.05814, 0.069046, 0.067237, 0.072293, 0.068719, 0.063547, 0.067542, 0.079055, 0.073031, 0.053692]"
NCCc1cnnn1Cc1c(Cl)ccc(Cl)c1Cl,"[-0.70401, 0.083361, -0.215598, 0.110616, -0.140396, -0.26565, -0.176325, 0.095547, -0.073817, -0.022078, 0.108218, -0.083242, -0.134645, -0.115646, 0.089257, -0.106414, 0.05461, -0.074933, 0.28814, 0.292817, 0.066044, 0.040583, 0.121132, 0.083491, 0.151324, 0.122553, 0.111716, 0.142551, 0.150795]"
NCCc1ocnc1-c1ccc(Br)s1,"[-0.692657, 0.082913, -0.235987, 0.173515, -0.178488, 0.206113, -0.399127, 0.041157, 0.00189, -0.140101, -0.157875, 0.002153, -0.060045, 0.050365, 0.280854, 0.286304, 0.065218, 0.064563, 0.101301, 0.10238, 0.125087, 0.135335, 0.145131]"
NCCC(O)c1nnc(-c2cccc(F)c2Cl)o1,"[-0.70292, 0.086476, -0.254112, 0.174914, -0.534969, 0.312076, -0.302153, -0.281925, 0.333363, -0.034438, -0.10834, -0.058872, -0.19574, 0.24391, -0.140162, 0.005104, -0.064349, -0.223336, 0.288967, 0.28343, 0.058883, 0.058569, 0.095898, 0.096734, 0.088754, 0.381065, 0.124022, 0.117951, 0.151203]"
N#Cc1cc(C(=O)O)c(C(F)(F)F)nc1N1CCCC(C(=O)O)C1,"[-0.431506, 0.2769, -0.084856, -0.043649, -0.172983, 0.636766, -0.502992, -0.540643, 0.095855, 0.732253, -0.237047, -0.230701, -0.235918, -0.350842, 0.321805, -0.105237, -0.037833, -0.14939, -0.141004, -0.141239, 0.674304, -0.552213, -0.55219, -0.055224, 0.140363, 0.417882, 0.090554, 0.093348, 0.083732, 0.100531, 0.087062, 0.093662, 0.105707, 0.421512, 0.09346, 0.099774]"
CC1COCC(C)N1Cc1nc2c(oc3ccccc23)c(=O)[nH]1,"[-0.399873, 0.127669, 0.017349, -0.300909, 0.010267, 0.134954, -0.397021, -0.250084, -0.139956, 0.409542, -0.462951, 0.157302, -0.022845, -0.168691, 0.218385, -0.197686, -0.067592, -0.125915, -0.090795, -0.077105, 0.499844, -0.584811, -0.385659, 0.118078, 0.117576, 0.108031, 0.05879, 0.054996, 0.06597, 0.08342, 0.057449, 0.032912, 0.111539, 0.118156, 0.124876, 0.123084, 0.093106, 0.145532, 0.11476, 0.117278, 0.121769, 0.32926]"
CCC1CCCCN1C(C)c1nc(CC(=O)O)cs1,"[-0.325178, -0.124987, 0.129656, -0.178264, -0.114837, -0.154884, -0.028242, -0.264486, 0.104815, -0.3807, 0.161455, -0.419085, 0.242338, -0.327785, 0.717604, -0.552256, -0.566712, -0.292546, 0.048664, 0.099787, 0.100365, 0.096058, 0.068468, 0.064474, 0.041272, 0.070727, 0.075759, 0.064862, 0.06325, 0.078142, 0.070486, 0.062983, 0.067302, 0.054409, 0.119131, 0.128003, 0.116165, 0.149254, 0.143034, 0.422403, 0.169096]"
O=c1[nH]n(-c2ccc(Br)cc2)cc1Br,"[-0.546556, 0.497753, -0.337289, 0.033482, 0.143678, -0.158554, -0.115282, 0.10229, -0.136173, -0.118518, -0.15643, -0.03336, -0.128804, -0.04249, 0.322702, 0.128404, 0.130721, 0.130429, 0.129853, 0.154145]"
S1(=O)(=O)c2c(cc(C)c(C(=O)N=C(N)N)c2)OCC1(C)C,"[1.041525, -0.564902, -0.587393, -0.238562, 0.277415, -0.275515, 0.200157, -0.376783, -0.118168, 0.577177, -0.565535, -0.661632, 0.70042, -0.707902, -0.717478, -0.056862, -0.234068, 0.009899, 0.05734, -0.386879, -0.373971, 0.140182, 0.119596, 0.116551, 0.126959, 0.357004, 0.352143, 0.352789, 0.350798, 0.122618, 0.104075, 0.08458, 0.13141, 0.121522, 0.132384, 0.124294, 0.132636, 0.132175]"
CN1CCc2sc(C(=O)O)c(Br)c21,"[-0.226298, -0.125312, -0.019682, -0.151715, -0.042623, 0.139354, -0.238319, 0.648371, -0.54067, -0.51757, 0.004088, -0.030227, 0.065824, 0.11565, 0.089312, 0.092419, 0.07995, 0.071005, 0.107745, 0.101808, 0.37689]"
O=c1[nH]cccc1C1NCCc2ccc(Cl)c(F)c21,"[-0.599081, 0.497513, -0.322671, 0.088246, -0.225182, -0.043456, -0.117936, 0.129748, -0.449462, 0.016589, -0.189011, 0.094531, -0.156519, -0.139714, 0.024297, -0.106743, 0.190261, -0.125846, -0.102798, 0.331543, 0.105074, 0.127486, 0.114558, 0.051992, 0.264466, 0.072799, 0.043924, 0.093249, 0.089688, 0.114315, 0.128141]"
O=C(OC)C1C(=O)c2c([nH]c3c2C(=O)c2c-3cccc2)CC1C,"[-0.524389, 0.605604, -0.261007, -0.126639, -0.283331, 0.458245, -0.454603, -0.167085, 0.204433, -0.268324, 0.13544, -0.175163, 0.430681, -0.436722, -0.080106, 0.008909, -0.133631, -0.08172, -0.10584, -0.081951, -0.234801, 0.089198, -0.367247, 0.111873, 0.107746, 0.101611, 0.127277, 0.334221, 0.11198, 0.107606, 0.108001, 0.119123, 0.10811, 0.110801, 0.063337, 0.113909, 0.11357, 0.110883]"
S1(=O)(=O)N[C@H](CC(C)C)COc2c1ccc(N(CCO)C)c2,"[1.198179, -0.593683, -0.591163, -0.604721, 0.143181, -0.213933, 0.133394, -0.367314, -0.367284, 0.00491, -0.265386, 0.289869, -0.266617, -0.038636, -0.231729, 0.220319, -0.10417, -0.088381, 0.086828, -0.533802, -0.222188, -0.320935, 0.325364, 0.052124, 0.090103, 0.085744, 0.040503, 0.104243, 0.101065, 0.105666, 0.1064, 0.105978, 0.104526, 0.077738, 0.076124, 0.124718, 0.113384, 0.084682, 0.092101, 0.046662, 0.072764, 0.359418, 0.098906, 0.109244, 0.115133, 0.140672]"
Cn1c(=O)[nH]c2c1c(=O)[nH]c(=O)n2Cc1ccccc1,"[-0.202076, -0.06729, 0.599398, -0.599724, -0.434084, 0.280999, -0.189299, 0.525344, -0.557407, -0.476958, 0.640912, -0.582405, -0.193613, -0.051112, 0.069415, -0.14001, -0.087021, -0.099284, -0.087239, -0.156531, 0.118081, 0.124831, 0.118018, 0.342054, 0.347791, 0.117154, 0.099213, 0.115405, 0.108554, 0.10713, 0.107504, 0.102249]"
c1csc(C(c2cccs2)N2CCCNCC2)c1,"[-0.114851, -0.199297, 0.070141, -0.013513, 0.065216, -0.014638, -0.175619, -0.118024, -0.196821, 0.05907, -0.216495, -0.026799, -0.164176, 0.030022, -0.445692, 8.3e-05, -0.051419, -0.178008, 0.120046, 0.150781, 0.068301, 0.127758, 0.121112, 0.150319, 0.045972, 0.049348, 0.08397, 0.073372, 0.059449, 0.042628, 0.238826, 0.060497, 0.032219, 0.067058, 0.069617, 0.129546]"
NC1=Nn2c(nnc2-c2ccccc2Cl)SC1,"[-0.644536, 0.446293, -0.386181, 0.073247, 0.141987, -0.29391, -0.298007, 0.194629, -0.032695, -0.095539, -0.105824, -0.065292, -0.163249, 0.125882, -0.114059, 0.002569, -0.249271, 0.339639, 0.347849, 0.123063, 0.11247, 0.11213, 0.131416, 0.155227, 0.14216]"
COc1nc2ccccc2nc1N(C)C1CCCNC1,"[-0.130198, -0.186786, 0.319634, -0.432373, 0.154263, -0.167028, -0.108626, -0.10432, -0.170407, 0.155927, -0.408046, 0.212726, -0.125517, -0.225124, 0.100666, -0.171733, -0.137665, 0.021133, -0.429479, -0.033057, 0.101565, 0.101589, 0.10864, 0.11685, 0.104825, 0.105181, 0.11712, 0.100274, 0.108145, 0.102667, 0.058378, 0.073836, 0.085165, 0.070047, 0.070038, 0.060375, 0.028495, 0.243493, 0.061989, 0.047338]"
COC(CNC(=O)N1CCN(C(C)c2ccccn2)CC1)C(C)(C)C,"[-0.132821, -0.26977, 0.104952, -0.031857, -0.45222, 0.621507, -0.592136, -0.267456, -0.033339, -0.050444, -0.223711, 0.091379, -0.374805, 0.208975, -0.193715, -0.036135, -0.159679, 0.09008, -0.353461, -0.058652, -0.029538, 0.203448, -0.385187, -0.379318, -0.379321, 0.079652, 0.079679, 0.09888, 0.053579, 0.077045, 0.08665, 0.287584, 0.075676, 0.069748, 0.052537, 0.087202, 0.034677, 0.11126, 0.1196, 0.108834, 0.118636, 0.111079, 0.117805, 0.085136, 0.077442, 0.051568, 0.088528, 0.066062, 0.105958, 0.114162, 0.101319, 0.088612, 0.109606, 0.106404, 0.109128, 0.104732, 0.104445]"
Cc1nc(Cl)c(C(=O)O)c2c1CCN(C)CC2,"[-0.402014, 0.294645, -0.416109, 0.282663, -0.113635, -0.223284, 0.668197, -0.545555, -0.529338, 0.113077, -0.048959, -0.174226, -0.029513, -0.193337, -0.230378, -0.01573, -0.185833, 0.131127, 0.137015, 0.128775, 0.424446, 0.09514, 0.088657, 0.063293, 0.077414, 0.072509, 0.101731, 0.099663, 0.049925, 0.071681, 0.105743, 0.102212]"
C(#Cc1cc(-c2ccccc2)cc(-c2ccccc2)[o+]1)c1ccccc1,"[0.041208, -0.219534, 0.391605, -0.238647, 0.206874, 0.023744, -0.111561, -0.083326, -0.05874, -0.083065, -0.110243, -0.242905, 0.316724, -0.018204, -0.097183, -0.085929, -0.049959, -0.082405, -0.09197, -0.131688, 0.08838, -0.114013, -0.085406, -0.06743, -0.089627, -0.112707, 0.169322, 0.116651, 0.120542, 0.115213, 0.119689, 0.117426, 0.158972, 0.117208, 0.121212, 0.115544, 0.121183, 0.115428, 0.12257, 0.116928, 0.115672, 0.119953, 0.122498]"
N[C@H](C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)O)C(=O)O,"[-0.698478, 0.064192, -0.224707, 0.06646, -0.247971, 0.253281, -0.214386, -0.122624, 0.028682, 0.060215, -0.15172, -0.100528, -0.116332, -0.100365, -0.148683, -0.119121, -0.226185, 0.638861, -0.523976, -0.49861, 0.627421, -0.577072, -0.56727, 0.297756, 0.29871, 0.089983, 0.12718, 0.107484, 0.096563, 0.138228, 0.114321, 0.110707, 0.110012, 0.108413, 0.110078, 0.108473, 0.117156, 0.129837, 0.447619, 0.386395]"
Clc1ccc(NC(=O)N(C2=NCC(C)S2)C)cc1,"[-0.146188, 0.139257, -0.143035, -0.16924, 0.243493, -0.432992, 0.643291, -0.511647, -0.25502, 0.301664, -0.438202, 0.002468, 0.083969, -0.368358, -0.195315, -0.195267, -0.175537, -0.14244, 0.133384, 0.135361, 0.313585, 0.077582, 0.081677, 0.074374, 0.115817, 0.11561, 0.114869, 0.106735, 0.116748, 0.11651, 0.128186, 0.128662]"
CC(C)CC(CN)N1CCc2sccc2C1C,"[-0.362598, 0.131374, -0.363904, -0.232615, 0.094097, 0.01544, -0.697671, -0.257417, -0.021729, -0.180945, -0.008709, 0.020218, -0.19709, -0.162871, -0.019947, 0.14632, -0.381917, 0.10497, 0.099079, 0.099408, 0.040246, 0.098025, 0.103412, 0.1036, 0.075378, 0.077897, 0.050973, 0.053015, 0.043288, 0.267402, 0.279319, 0.074572, 0.064067, 0.098657, 0.086096, 0.147351, 0.125987, 0.056316, 0.111036, 0.108994, 0.110874]"
CCC(CC)C(=O)OCc1cc2ccccc2[nH]c1=O,"[-0.323375, -0.093277, -0.121414, -0.091058, -0.338744, 0.58657, -0.522468, -0.296815, 0.054718, -0.078894, -0.109033, 0.001273, -0.117154, -0.129659, -0.066009, -0.209983, 0.21421, -0.38885, 0.513204, -0.576902, 0.098613, 0.100875, 0.103191, 0.074729, 0.073787, 0.090341, 0.069535, 0.079343, 0.102448, 0.108014, 0.109616, 0.09415, 0.088427, 0.106282, 0.112394, 0.110439, 0.109724, 0.127181, 0.334569]"
S=c1n(NC(=O)c2ccc([N+]([O-])=O)cc2)c(-c2ccncc2)n[nH]1,"[-0.518044, 0.288553, 0.011643, -0.340022, 0.516825, -0.47196, -0.012852, -0.095274, -0.097755, 0.058055, 0.58419, -0.384238, -0.385124, -0.102101, -0.085524, 0.223006, 0.057994, -0.149171, 0.100027, -0.332958, 0.103497, -0.162587, -0.27835, -0.160504, 0.306468, 0.127477, 0.139493, 0.13954, 0.125795, 0.134625, 0.09549, 0.091458, 0.132519, 0.339809]"
CC(C)(C)c1cc(=O)n2c(n1)SCC(C(N)=O)C2,"[-0.373907, 0.20701, -0.371766, -0.385389, 0.275329, -0.395838, 0.532611, -0.558839, -0.159336, 0.303142, -0.452138, -0.051216, -0.160514, -0.126957, 0.622833, -0.713645, -0.567799, -0.035546, 0.109056, 0.113085, 0.110151, 0.109697, 0.112285, 0.108914, 0.110011, 0.110076, 0.115861, 0.150833, 0.128976, 0.112454, 0.109446, 0.357834, 0.35201, 0.098715, 0.102559]"
C[C@]12C[C@@H]3C[C@H](C1)C[C@@](NC(=O)c1ccco1)(C3)C2,"[-0.387084, 0.200826, -0.213872, 0.045371, -0.192879, 0.050403, -0.218191, -0.243852, 0.294774, -0.470818, 0.489053, -0.534641, 0.060173, -0.20093, -0.197933, 0.046131, -0.124064, -0.241159, -0.257821, 0.104175, 0.102917, 0.105644, 0.075159, 0.074691, 0.048527, 0.070562, 0.07648, 0.047662, 0.075708, 0.075919, 0.096327, 0.082251, 0.293979, 0.149784, 0.144895, 0.120571, 0.094935, 0.082232, 0.087107, 0.086988]"
N#CCSc1nnc2c3ccccc3nc(-c3ccco3)n12,"[-0.440687, 0.347374, -0.185036, -0.016406, 0.19083, -0.271329, -0.281697, 0.24735, -0.045017, -0.102937, -0.079491, -0.078882, -0.150461, 0.202586, -0.39221, 0.323586, 0.094768, -0.19091, -0.199959, 0.041076, -0.144536, -0.124499, 0.16511, 0.162248, 0.123498, 0.11566, 0.114291, 0.131303, 0.158446, 0.155826, 0.130105]"
CC1=C(P(=O)(O)O)C(=O)c2ccccc2C1=O,"[-0.379987, 0.163498, -0.380616, 1.393696, -0.819732, -0.68404, -0.691104, 0.462599, -0.445452, -0.05228, -0.090643, -0.070222, -0.077235, -0.083376, -0.052288, 0.401482, -0.437776, 0.144308, 0.134609, 0.152267, 0.459993, 0.460703, 0.124594, 0.12346, 0.123039, 0.120504]"
O=C(O)C1=C2C(=O)N(CCCN3CCOCC3)CC23CC(C1)O3,"[-0.544776, 0.624176, -0.540908, -0.016411, -0.142456, 0.456156, -0.527743, -0.106851, -0.023508, -0.176432, -0.029974, -0.20592, -0.078854, 0.042416, -0.310168, 0.051272, -0.079693, -0.109141, 0.277064, -0.301074, 0.219283, -0.224428, -0.371588, 0.373718, 0.084009, 0.085953, 0.081355, 0.084974, 0.05867, 0.076323, 0.080994, 0.062303, 0.048419, 0.070002, 0.048359, 0.072569, 0.074513, 0.058299, 0.112707, 0.102194, 0.123779, 0.1167, 0.07014, 0.117402, 0.116177]"
O=C1C2=C[C@H]3C(=O)[C@]4(CC=C(C)C)OC(C)(C)[C@@H]([C@]24O[C@H](C)C1)C3,"[-0.494588, 0.483587, -0.154427, -0.045521, -0.09404, 0.401568, -0.417688, 0.1027, -0.177242, -0.197543, 0.172607, -0.368767, -0.375248, -0.314431, 0.363459, -0.425518, -0.433919, -0.142149, 0.177661, -0.30419, 0.262621, -0.392089, -0.335927, -0.15876, 0.132566, 0.102334, 0.08645, 0.101816, 0.09541, 0.113928, 0.112146, 0.114412, 0.1074, 0.11012, 0.112499, 0.120483, 0.127002, 0.122836, 0.122261, 0.117309, 0.119172, 0.105062, 0.028616, 0.120737, 0.118919, 0.12063, 0.13414, 0.128026, 0.095862, 0.097709]"
Cc1ccc2n1Cc1ccccc1C=C2N1CCN(C)CC1,"[-0.388269, 0.171259, -0.288095, -0.229631, 0.04505, -0.041585, -0.053343, 0.022611, -0.151307, -0.113443, -0.104242, -0.14713, 0.090965, -0.33215, 0.130323, -0.148989, -0.056322, -0.055731, -0.189306, -0.230915, -0.041038, -0.042767, 0.116432, 0.117205, 0.13706, 0.12869, 0.128159, 0.080141, 0.094011, 0.102818, 0.099995, 0.102585, 0.105095, 0.106263, 0.060158, 0.083745, 0.086892, 0.061598, 0.101425, 0.072354, 0.096182, 0.070019, 0.055339, 0.083332, 0.06456]"
COc1ccc(C2(C(=O)O)CC2)c(Cl)c1Cl,"[-0.130221, -0.195105, 0.21945, -0.231439, -0.097209, -0.008886, -0.025011, 0.63589, -0.552631, -0.544442, -0.227427, -0.21913, 0.061639, -0.07752, -0.019725, -0.083564, 0.100378, 0.114487, 0.101312, 0.127122, 0.120433, 0.418554, 0.126669, 0.130046, 0.129029, 0.127299]"
Clc1c(C(O)Cn2c(N)nnc2C2CC2)ccc(C(F)(F)F)c1,"[-0.085249, 0.126747, 0.003765, 0.193018, -0.540622, -0.100547, -0.132773, 0.428638, -0.694633, -0.39347, -0.308093, 0.224404, -0.089176, -0.222169, -0.207837, -0.111283, -0.086968, -0.108334, 0.765839, -0.256756, -0.253936, -0.24264, -0.149798, 0.043433, 0.375573, 0.095107, 0.105475, 0.327369, 0.345623, 0.095142, 0.120472, 0.112533, 0.120283, 0.120035, 0.125646, 0.120344, 0.134838]"
Cc1cc(C)n(C(=O)CC(C)n2nc(C)c(Br)c2C)n1,"[-0.386995, 0.283065, -0.363152, 0.216732, -0.392113, -0.033052, 0.557137, -0.455693, -0.341943, 0.173034, -0.392846, 0.073799, -0.38741, 0.209951, -0.377302, -0.164161, -0.078922, 0.146564, -0.385008, -0.36979, 0.131707, 0.130171, 0.133153, 0.158339, 0.144093, 0.130453, 0.133591, 0.116022, 0.14211, 0.080853, 0.129799, 0.117858, 0.131768, 0.125815, 0.135319, 0.125492, 0.133226, 0.131823, 0.136514]"
O=C(NCCn1c(C(F)(F)F)cc(=O)c2cccc(F)c12)C1CC1,"[-0.559949, 0.555265, -0.420324, 0.008978, -0.076076, -0.079901, 0.016818, 0.735299, -0.231001, -0.237022, -0.237601, -0.286793, 0.444165, -0.495459, -0.089771, -0.102834, -0.069104, -0.202548, 0.21201, -0.135687, 0.053891, -0.160895, -0.208179, -0.204922, 0.298372, 0.073022, 0.088442, 0.094299, 0.085757, 0.164929, 0.119843, 0.116272, 0.147666, 0.107635, 0.120578, 0.118214, 0.119665, 0.116945]"
CC(C)(CN1C2CCNCC1CC2)N1CCOCC1,"[-0.400967, 0.279894, -0.411936, -0.108198, -0.204958, 0.125561, -0.204214, 0.016573, -0.443616, -0.017468, 0.101887, -0.185716, -0.188682, -0.256926, -0.071767, 0.035169, -0.304246, 0.034268, -0.06968, 0.111801, 0.114887, 0.11306, 0.115897, 0.106332, 0.107725, 0.061733, 0.06413, 0.047045, 0.077552, 0.074216, 0.050546, 0.033539, 0.241952, 0.032149, 0.059881, 0.051648, 0.073632, 0.073814, 0.073068, 0.075253, 0.082346, 0.062036, 0.047151, 0.068624, 0.068974, 0.046258, 0.06338, 0.076391]"
O=C(O)c1sc2ccsc2c1C(F)(F)F,"[-0.528229, 0.646215, -0.538169, -0.147584, 0.142463, 0.005617, -0.144522, -0.148488, 0.099093, -0.03081, -0.149107, 0.785301, -0.243424, -0.243674, -0.243452, 0.429465, 0.146654, 0.16265]"
CC(C)C(C(=O)O)c1cc(Br)ccc1F,"[-0.367985, 0.121278, -0.361645, -0.181264, 0.672475, -0.542404, -0.550279, -0.005808, -0.157004, 0.097635, -0.13859, -0.112636, -0.207079, 0.241785, -0.152453, 0.114428, 0.110852, 0.108936, 0.05412, 0.104813, 0.112497, 0.107139, 0.111291, 0.422733, 0.126034, 0.127449, 0.143681]"
CCc1nn(-c2ccccc2)c2c1N(C(C)C(=O)O)C(=O)CS2,"[-0.309709, -0.116666, 0.121442, -0.336171, 0.105977, 0.14454, -0.169024, -0.077282, -0.101414, -0.078325, -0.158453, -0.031008, -0.033487, -0.175868, 0.049487, -0.377471, 0.633259, -0.551215, -0.527657, 0.533084, -0.522687, -0.275172, -0.030166, 0.104889, 0.105038, 0.101556, 0.088038, 0.087198, 0.123811, 0.111654, 0.108154, 0.111655, 0.129088, 0.101968, 0.122955, 0.129952, 0.125202, 0.423143, 0.146417, 0.163268]"
CCCn1nnc2cc(C(=O)OCC)cc(Br)c12,"[-0.322173, -0.095102, -0.047657, 0.094535, -0.082121, -0.259013, 0.117752, -0.114722, -0.056717, 0.569209, -0.534241, -0.28053, 0.121546, -0.363009, -0.139312, 0.047964, -0.085841, 0.030442, 0.104276, 0.103735, 0.109693, 0.077973, 0.078091, 0.08453, 0.084676, 0.14224, 0.067516, 0.067659, 0.115295, 0.114511, 0.117503, 0.131291]"
O=C(O)C#CC1NCCc2cc(Cl)cc(Cl)c21,"[-0.556027, 0.737124, -0.546549, -0.254886, -0.010123, 0.149111, -0.432526, 0.017057, -0.18959, 0.123478, -0.230303, 0.182083, -0.125397, -0.234239, 0.133856, -0.098342, -0.068304, 0.433508, 0.092237, 0.264593, 0.080111, 0.045338, 0.102973, 0.097628, 0.137297, 0.149892]"
COC(=O)C(O)c1ccc(Br)s1,"[-0.12745, -0.237579, 0.5445, -0.507183, 0.105236, -0.526847, -0.038528, -0.155873, -0.156929, -0.001377, -0.059531, 0.074833, 0.107844, 0.109625, 0.115781, 0.099727, 0.379434, 0.131208, 0.143109]"
O=C(c1c(OC)cc(OC)cc1C=O)CCCC,"[-0.478976, 0.483254, -0.229199, 0.289056, -0.173088, -0.13094, -0.385356, 0.315679, -0.194216, -0.134083, -0.280917, 0.048772, 0.353495, -0.4239, -0.2634, -0.110358, -0.07128, -0.327012, 0.103816, 0.11331, 0.101354, 0.129273, 0.102422, 0.101889, 0.115005, 0.140451, 0.045097, 0.108246, 0.092634, 0.06741, 0.07453, 0.061448, 0.065339, 0.095915, 0.094717, 0.099613]"
COC(=O)C(c1cccc(Cl)c1Cl)N(C)C,"[-0.119218, -0.263928, 0.553737, -0.510627, -0.064729, 0.023125, -0.13076, -0.074203, -0.143299, 0.096185, -0.110287, 0.034238, -0.050701, -0.125114, -0.226112, -0.235791, 0.105835, 0.111398, 0.097607, 0.10596, 0.114783, 0.115043, 0.132262, 0.105808, 0.099568, 0.076546, 0.102008, 0.073961, 0.106705]"
O=C(NC1CC1)C(NC(c1ccccc1)c1ccoc1)c1ccccc1,"[-0.550005, 0.50223, -0.424943, 0.151717, -0.261905, -0.264591, -0.017569, -0.441527, 0.099353, 0.054415, -0.149416, -0.093073, -0.113268, -0.097425, -0.130298, -0.011133, -0.25953, 0.02012, -0.132936, -0.024082, 0.063284, -0.145184, -0.095245, -0.108049, -0.087697, -0.13832, 0.290532, 0.085203, 0.114608, 0.11862, 0.119042, 0.12104, 0.085429, 0.243283, 0.053131, 0.105094, 0.099576, 0.101147, 0.103236, 0.101047, 0.148684, 0.114156, 0.119139, 0.108963, 0.104575, 0.102184, 0.104952, 0.111436]"
CC1(C)OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cnccn2)O1,"[-0.458274, 0.544193, -0.469487, -0.363373, 0.043201, -0.063808, -0.149496, -0.115091, -0.12113, -0.096416, -0.2807, 0.706648, -0.568643, -0.575996, 0.118763, 0.165837, 0.008237, -0.284286, 0.04275, 0.045186, -0.288434, -0.355285, 0.128201, 0.127409, 0.133162, 0.12761, 0.12865, 0.13525, 0.050446, 0.080325, 0.066512, 0.085049, 0.086402, 0.080602, 0.091179, 0.083862, 0.085219, 0.12831, 0.127875, 0.427687, 0.041781, 0.100885, 0.098585, 0.100603]"
S(=O)(=O)(N1C(=S)NC(=O)C1CC(C)C)c1c(C)ccc(C)c1,"[1.156518, -0.536314, -0.535872, -0.328788, 0.39969, -0.470539, -0.417138, 0.557295, -0.487579, 0.027078, -0.210445, 0.12311, -0.362726, -0.365248, -0.178487, 0.177028, -0.390449, -0.148956, -0.109962, 0.158936, -0.374733, -0.122174, 0.352366, 0.106293, 0.089036, 0.100109, 0.046957, 0.102563, 0.105033, 0.105246, 0.101185, 0.108603, 0.10797, 0.126023, 0.136018, 0.123838, 0.119228, 0.114961, 0.120315, 0.125589, 0.12436, 0.124063]"
N#CC(=NOC(=O)c1ccccc1)c1ccccc1,"[-0.376122, 0.250293, 0.150589, -0.130416, -0.15915, 0.563848, -0.474211, -0.06558, -0.085942, -0.097118, -0.070159, -0.096235, -0.093287, 0.026915, -0.108003, -0.088619, -0.080643, -0.08757, -0.12053, 0.118509, 0.114517, 0.109672, 0.113114, 0.11359, 0.116568, 0.112697, 0.110076, 0.113124, 0.120074]"
O=c1[nH]c2nc(NCC3COCCO3)ncc2c(=O)n1C1CCCC1,"[-0.552469, 0.646999, -0.444801, 0.447273, -0.563334, 0.551471, -0.353333, -0.033478, 0.123232, -0.014048, -0.287407, 0.016052, 0.015051, -0.305402, -0.468146, 0.194834, -0.303644, 0.521618, -0.536008, -0.287101, 0.158543, -0.18625, -0.113111, -0.118637, -0.180179, 0.345092, 0.308576, 0.091502, 0.084459, 0.049811, 0.08937, 0.063195, 0.08252, 0.056483, 0.082144, 0.058024, 0.101578, 0.070035, 0.076471, 0.086129, 0.064389, 0.07054, 0.063371, 0.070493, 0.08262, 0.07547]"
COc1cc(OC)c2nnc3nc(C#N)c(C#N)n3c2c1,"[-0.13712, -0.175128, 0.33388, -0.365009, 0.279283, -0.159326, -0.135936, -0.042833, -0.066353, -0.231992, 0.387487, -0.398855, 0.13087, 0.272859, -0.374561, 0.047795, 0.254356, -0.368427, -0.06535, 0.18695, -0.328344, 0.107712, 0.108177, 0.120028, 0.154335, 0.104362, 0.10619, 0.104132, 0.150821]"
O=C(O)CN(CC(=O)O)C1CCCCC1N1CC(=O)OC(=O)C1,"[-0.545545, 0.677623, -0.555333, -0.197526, -0.160804, -0.182846, 0.686213, -0.558618, -0.556004, 0.069243, -0.17712, -0.119217, -0.117594, -0.171146, 0.068955, -0.195669, -0.20485, 0.637771, -0.492392, -0.323218, 0.637364, -0.487647, -0.21173, 0.421517, 0.127036, 0.101947, 0.095337, 0.118445, 0.430884, 0.040347, 0.080489, 0.084548, 0.070855, 0.070573, 0.070577, 0.073581, 0.086475, 0.083389, 0.03951, 0.114185, 0.134607, 0.121278, 0.11451]"
O=C(CN1CCCC1)N1CCC(c2cc(=O)n3c(n2)CCCCC3)C1,"[-0.565445, 0.503554, -0.164685, -0.200412, -0.035737, -0.144701, -0.144638, -0.031763, -0.186346, -0.007803, -0.164936, -0.038436, 0.288455, -0.39296, 0.519393, -0.566788, -0.153743, 0.386782, -0.490872, -0.223967, -0.107222, -0.138121, -0.146011, -0.022792, -0.044214, 0.070333, 0.10285, 0.064473, 0.060037, 0.062909, 0.073637, 0.072223, 0.067589, 0.075532, 0.057064, 0.081196, 0.064214, 0.089808, 0.093437, 0.079366, 0.153668, 0.104392, 0.112377, 0.080058, 0.077227, 0.073777, 0.072765, 0.084702, 0.086252, 0.098059, 0.080519, 0.06817, 0.066772]"
FC(F)(F)c1cc([N+]([O-])=O)c(C(=O)N)c([N+]([O-])=O)c1,"[-0.236158, 0.758487, -0.242088, -0.242318, -0.086737, -0.071106, 0.056702, 0.577265, -0.356376, -0.35624, -0.056922, 0.595519, -0.547552, -0.669046, 0.057823, 0.576763, -0.362379, -0.344152, -0.076014, 0.151007, 0.364011, 0.35643, 0.153079]"
Cc1ccc(C=CS(=O)(=O)N[C@](C)(C(N)=O)c2ccccc2)cc1,"[-0.376684, 0.177361, -0.16363, -0.109219, 0.065191, -0.014057, -0.331035, 1.217687, -0.584451, -0.589792, -0.585052, 0.181762, -0.417651, 0.551903, -0.669377, -0.569939, 0.033652, -0.136844, -0.090628, -0.100586, -0.096223, -0.129964, -0.120911, -0.159248, 0.120546, 0.120768, 0.124809, 0.114784, 0.112471, 0.114439, 0.162494, 0.309365, 0.125464, 0.12908, 0.130667, 0.350956, 0.334328, 0.116572, 0.10749, 0.10451, 0.105517, 0.109612, 0.112738, 0.111123]"
SCC(=O)NCCCNC(=O)c1ccc(-c2ccccc2)cc1,"[-0.21834, -0.248859, 0.566383, -0.572054, -0.430613, 0.034315, -0.190151, 0.035188, -0.418391, 0.529739, -0.568936, -0.049437, -0.114131, -0.132569, 0.066206, 0.060116, -0.141996, -0.089869, -0.108195, -0.092708, -0.145777, -0.136502, -0.09986, 0.152706, 0.135097, 0.142967, 0.295534, 0.073006, 0.079718, 0.086302, 0.084037, 0.069816, 0.081151, 0.291241, 0.107631, 0.109927, 0.106235, 0.102611, 0.104639, 0.104517, 0.108699, 0.114026, 0.116581]"
Cc1ccc(S(=O)C(C)C(=O)Nc2ccccc2C(C)C)nc1,"[-0.378557, 0.125429, -0.09269, -0.130873, 0.098683, 0.507578, -0.567171, -0.157482, -0.331103, 0.533639, -0.504019, -0.436117, 0.19515, -0.187108, -0.094648, -0.12263, -0.138458, -0.016469, 0.098558, -0.362931, -0.360358, -0.311097, 0.040537, 0.129993, 0.128386, 0.124157, 0.129622, 0.135395, 0.119349, 0.130214, 0.1226, 0.120856, 0.243739, 0.12636, 0.102588, 0.102674, 0.103408, 0.045731, 0.10277, 0.105257, 0.110393, 0.107688, 0.106659, 0.107401, 0.086897]"
COc1cc(C(C)(O)C2OC(=O)CC2C)oc(=O)c1C,"[-0.135945, -0.166931, 0.286789, -0.373501, 0.229729, 0.26372, -0.432365, -0.557847, 0.091953, -0.291219, 0.635037, -0.548199, -0.320562, 0.030049, -0.355892, -0.23741, 0.54093, -0.555274, -0.175254, -0.321827, 0.107098, 0.107988, 0.116402, 0.146484, 0.138693, 0.137752, 0.136312, 0.387837, 0.077087, 0.141596, 0.141115, 0.071134, 0.116244, 0.110813, 0.103316, 0.113138, 0.12142, 0.11959]"
CC1(C)C=CN(C(=Nc2ccccc2)N2CCCC2)C=C1,"[-0.386973, 0.258561, -0.381129, -0.215324, -0.01159, -0.155144, 0.412849, -0.519399, 0.253709, -0.198505, -0.088195, -0.134016, -0.077649, -0.183496, -0.176283, -0.007472, -0.140741, -0.133779, -0.016497, -0.014368, -0.225647, 0.107804, 0.102914, 0.10801, 0.105194, 0.101354, 0.106179, 0.107613, 0.100619, 0.115916, 0.100268, 0.096221, 0.098948, 0.107928, 0.063112, 0.068968, 0.083906, 0.075316, 0.080849, 0.076055, 0.071408, 0.05702, 0.098134, 0.107352]"
COc1ccc(-c2cc(OC)c3c(C)oc(C)c3c(=O)c2)cc1OC,"[-0.129482, -0.189662, 0.138143, -0.219658, -0.149998, 0.051797, 0.157498, -0.331709, 0.280986, -0.182665, -0.136814, -0.16815, 0.269048, -0.412802, -0.196349, 0.280582, -0.413355, -0.207323, 0.481547, -0.515169, -0.316206, -0.249174, 0.159416, -0.1971, -0.127192, 0.096079, 0.108179, 0.095409, 0.121977, 0.11198, 0.115402, 0.100192, 0.101712, 0.111578, 0.137283, 0.13952, 0.134961, 0.140512, 0.134159, 0.144283, 0.124563, 0.129025, 0.094756, 0.091749, 0.090471]"
COc1ccc(CN2CNc3c(c(C)nn3-c3ccccc3)C2)cc1,"[-0.132811, -0.221361, 0.257831, -0.245119, -0.126615, 0.045698, -0.0702, -0.21348, 0.125603, -0.423049, 0.216269, -0.219187, 0.219666, -0.370163, -0.422049, 0.041206, 0.166241, -0.169641, -0.081079, -0.115024, -0.082084, -0.185267, -0.016799, -0.108937, -0.215017, 0.094741, 0.109745, 0.095244, 0.11825, 0.106715, 0.053739, 0.08416, 0.034731, 0.067597, 0.281845, 0.12289, 0.121957, 0.129646, 0.122778, 0.109732, 0.102087, 0.107691, 0.121099, 0.050307, 0.078298, 0.105106, 0.127014]"
Clc1c(CC#N)c(=O)n(Cc2c3c(ccc2)cccc3)nc1,"[-0.037328, 0.100427, -0.069274, -0.17681, 0.321801, -0.46283, 0.411082, -0.521636, 0.06344, -0.095623, 0.039863, 0.020428, 0.072433, -0.151019, -0.083934, -0.143188, -0.137358, -0.098454, -0.086196, -0.147135, -0.177315, -0.042941, 0.153165, 0.158574, 0.107673, 0.108374, 0.112457, 0.107042, 0.098182, 0.108483, 0.105742, 0.104284, 0.107819, 0.129771]"
CC(C)N1c2nccc[n+]2C[C@@]1(O)c1ccc([N+](=O)[O-])cc1,"[-0.397362, 0.253726, -0.397606, -0.251223, 0.45152, -0.37148, 0.206241, -0.222731, 0.128023, -0.018782, -0.150005, 0.382944, -0.558512, -0.018354, -0.103379, -0.095325, 0.067289, 0.579988, -0.379344, -0.378909, -0.092826, -0.104527, 0.11955, 0.122754, 0.134572, 0.059172, 0.119001, 0.134167, 0.118531, 0.128957, 0.163335, 0.145446, 0.149216, 0.131598, 0.411449, 0.125209, 0.141794, 0.142833, 0.123051]"
CCCCN1C(=O)/C(=C/NCCN2CCOCC2)C(O)=NC1=S,"[-0.324323, -0.068495, -0.148829, -0.016784, -0.154577, 0.50808, -0.552196, -0.36056, 0.181895, -0.213411, -0.032853, -0.062184, -0.188571, -0.075548, 0.043297, -0.293127, 0.041345, -0.074599, 0.499344, -0.46969, -0.511459, 0.4006, -0.545471, 0.100441, 0.098513, 0.094757, 0.063838, 0.062894, 0.073494, 0.078066, 0.073743, 0.083192, 0.119293, 0.308607, 0.080198, 0.097644, 0.067015, 0.088135, 0.069951, 0.082554, 0.044116, 0.06733, 0.046675, 0.068359, 0.071149, 0.079291, 0.39886]"
CCOC(=O)c1sc(C)c(C(=O)OCC)c1N,"[-0.363575, 0.126925, -0.295848, 0.580086, -0.563657, -0.332896, 0.061746, 0.146674, -0.372668, -0.26976, 0.591247, -0.547895, -0.26907, 0.118517, -0.360263, 0.329262, -0.599498, 0.114334, 0.113372, 0.114283, 0.063543, 0.06114, 0.138926, 0.138951, 0.130965, 0.065185, 0.067178, 0.114763, 0.114411, 0.116221, 0.330637, 0.336765]"
O=C(OC)N[C@]1(C(=O)N)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-0.57262, 0.722684, -0.298745, -0.119935, -0.530776, 0.267718, 0.533921, -0.548944, -0.667981, -0.319384, 0.08443, 0.070859, -0.524498, 0.116177, -0.57731, 0.120221, -0.565045, 0.104741, -0.52447, 0.099537, 0.109876, 0.099891, 0.335181, 0.346866, 0.343996, 0.070435, 0.059697, 0.062646, 0.386677, 0.045957, 0.367609, 0.0582, 0.394916, 0.067783, 0.379688]"
CCN(CC(F)(F)F)C(=N)NC1CCCCC1,"[-0.353177, 0.02237, -0.190193, -0.231898, 0.769674, -0.257823, -0.273778, -0.242035, 0.531813, -0.805312, -0.492118, 0.175729, -0.188271, -0.113611, -0.126315, -0.114603, -0.18097, 0.103401, 0.11473, 0.112081, 0.069869, 0.080112, 0.130803, 0.134077, 0.303599, 0.259007, 0.048459, 0.078394, 0.082885, 0.058767, 0.070081, 0.06171, 0.064539, 0.068712, 0.066323, 0.081772, 0.081196]"
C=Cc1ccc(Cn2cnc3onc(C(=O)OCC)c3c2=O)cc1,"[-0.314989, -0.080001, 0.097263, -0.133422, -0.153091, 0.062941, -0.07365, -0.116236, 0.243956, -0.441448, 0.384149, -0.064599, -0.181094, 0.073824, 0.563562, -0.487704, -0.274044, 0.12251, -0.362659, -0.259054, 0.510759, -0.49784, -0.133459, -0.128383, 0.136382, 0.133966, 0.102201, 0.11139, 0.108586, 0.10094, 0.116916, 0.110818, 0.070707, 0.070635, 0.117809, 0.116221, 0.118209, 0.116666, 0.111264]"
c1c(CC2CCCCC2)nnn1C1COC2C(NCC3CC3)COC12,"[-0.185998, 0.153733, -0.209386, 0.042536, -0.159398, -0.115649, -0.124339, -0.118233, -0.15397, -0.288383, -0.169461, 0.123053, -0.00276, 0.011599, -0.278809, 0.097205, 0.066948, -0.445242, 0.000158, -0.026265, -0.239204, -0.245569, 0.01109, -0.304081, 0.101411, 0.148881, 0.093081, 0.091802, 0.049609, 0.066586, 0.068841, 0.064722, 0.062166, 0.060204, 0.060259, 0.060638, 0.064064, 0.068494, 0.067571, 0.105426, 0.090421, 0.062883, 0.062028, 0.035534, 0.241244, 0.057182, 0.055311, 0.080942, 0.108189, 0.110384, 0.108802, 0.107566, 0.075957, 0.058181, 0.072045]"
Oc1cc(O)cc(Oc2c(O)cc(O)cc2O)c1,"[-0.497181, 0.390088, -0.436566, 0.375869, -0.50598, -0.398672, 0.327185, -0.202975, -0.020031, 0.278698, -0.463938, -0.423244, 0.381655, -0.501345, -0.456246, 0.285864, -0.462128, -0.434571, 0.400871, 0.14967, 0.408516, 0.155396, 0.403713, 0.153667, 0.410587, 0.147324, 0.401631, 0.132141]"
O=C(O)C1(c2ccccc2)Cc2cccc(F)c2C1,"[-0.542353, 0.643929, -0.539058, -0.006423, 0.066912, -0.153322, -0.083924, -0.109771, -0.089645, -0.135706, -0.210064, 0.09503, -0.179777, -0.067935, -0.250344, 0.254749, -0.156683, -0.076205, -0.178267, 0.420663, 0.102865, 0.10374, 0.103103, 0.104539, 0.104499, 0.108464, 0.103971, 0.116314, 0.107055, 0.138763, 0.101207, 0.103677]"
Oc1cccc2c1CCNC2c1cnc2ccccc2n1,"[-0.501188, 0.274173, -0.266433, -0.069816, -0.190589, 0.008964, -0.043301, -0.179857, 0.015806, -0.447882, 0.053603, 0.18616, 0.034946, -0.315453, 0.158273, -0.155822, -0.083993, -0.081143, -0.158049, 0.172797, -0.365697, 0.407004, 0.123683, 0.106374, 0.110837, 0.086746, 0.09202, 0.059841, 0.073938, 0.253373, 0.08432, 0.093729, 0.120057, 0.11071, 0.110953, 0.120918]"
CC1(C)CN(C(=O)CN)c2c(Br)cc(Cl)cc21,"[-0.385468, 0.201097, -0.389407, -0.078163, -0.190577, 0.47991, -0.524182, -0.065293, -0.654127, 0.095531, 0.04885, -0.077843, -0.20955, 0.160137, -0.133623, -0.196575, 0.009333, 0.11823, 0.114221, 0.118397, 0.116357, 0.119673, 0.119718, 0.090357, 0.081556, 0.093789, 0.092522, 0.28771, 0.284028, 0.14217, 0.131219]"
COCCC(=O)N1CCC2(CN(CC(C)(C)C)C2)C1,"[-0.133698, -0.266352, 0.083987, -0.308518, 0.515968, -0.572675, -0.177198, -0.00558, -0.200275, 0.123396, -0.095784, -0.199089, -0.082603, 0.242561, -0.380403, -0.387693, -0.384907, -0.102423, -0.072351, 0.07904, 0.076101, 0.099035, 0.052383, 0.064465, 0.116688, 0.113627, 0.070669, 0.066559, 0.087866, 0.091317, 0.0701, 0.065138, 0.053572, 0.067767, 0.099326, 0.10569, 0.108637, 0.103861, 0.105212, 0.108021, 0.106844, 0.101781, 0.10641, 0.072239, 0.064168, 0.06569, 0.081432]"
CN(C)C=Cc1c(C#N)c(=O)ncn1Cc1ccccc1,"[-0.225436, 0.018843, -0.237484, 0.071212, -0.352119, 0.249628, -0.2496, 0.316176, -0.476125, 0.54768, -0.535745, -0.464716, 0.218677, -0.064535, -0.079642, 0.072963, -0.142488, -0.08266, -0.100868, -0.087113, -0.147753, 0.107881, 0.107126, 0.124965, 0.107301, 0.110093, 0.123865, 0.105219, 0.109164, 0.109431, 0.098908, 0.109676, 0.106681, 0.110264, 0.104726, 0.107385, 0.10842]"
CC(c1ccco1)n1c(N)nc2ccc(F)c(F)c12,"[-0.38298, 0.123126, 0.140061, -0.219296, -0.213759, 0.026974, -0.160472, -0.145432, 0.500505, -0.679418, -0.571114, 0.166899, -0.165077, -0.22655, 0.154867, -0.143015, 0.096335, -0.12169, -0.015064, 0.127849, 0.125776, 0.125767, 0.078334, 0.151809, 0.147971, 0.118628, 0.33519, 0.35191, 0.130643, 0.141219]"
COc1ccc2ncc(N)c(Br)c2n1,"[-0.137803, -0.212525, 0.422418, -0.266615, -0.064966, 0.119866, -0.345728, 0.007403, 0.230082, -0.625695, -0.087518, -0.081994, 0.16327, -0.461141, 0.114265, 0.101595, 0.101962, 0.128445, 0.127364, 0.104677, 0.339848, 0.322789]"
O=C1N(c2ccccc2)N(c2ccccc2)C(=O)C1,"[-0.491183, 0.543112, -0.137721, 0.163268, -0.174976, -0.081086, -0.11522, -0.076385, -0.182658, -0.138906, 0.162892, -0.174124, -0.080227, -0.115721, -0.072109, -0.180847, 0.543941, -0.491887, -0.410659, 0.127755, 0.10834, 0.105429, 0.109501, 0.118521, 0.127498, 0.108587, 0.104793, 0.105534, 0.117042, 0.188617, 0.188879]"
CCOC(=O)c1nc[nH]c1N(C)Cc1ccccc1,"[-0.367207, 0.124193, -0.280374, 0.565537, -0.565429, -0.124456, -0.405013, 0.148541, -0.322273, 0.242051, -0.130117, -0.21506, -0.066611, 0.068676, -0.16037, -0.088638, -0.107176, -0.088665, -0.14226, 0.117946, 0.112569, 0.114317, 0.063405, 0.06072, 0.111093, 0.297598, 0.105845, 0.114232, 0.099288, 0.077264, 0.100298, 0.110312, 0.104019, 0.106409, 0.107582, 0.111753]"
Cc1cnc(CSc2nnc(CCc3ccccc3)o2)cn1,"[-0.405106, 0.272103, -0.001283, -0.327583, 0.195603, -0.20104, -0.01681, 0.281859, -0.298565, -0.310165, 0.390779, -0.224927, -0.15389, 0.103189, -0.15834, -0.09123, -0.114919, -0.095472, -0.15846, -0.220641, 0.015236, -0.329259, 0.132822, 0.130925, 0.132408, 0.104291, 0.137423, 0.147698, 0.123794, 0.124481, 0.093083, 0.09189, 0.110264, 0.103208, 0.104532, 0.104192, 0.108616, 0.099295]"
CC(C)(O)C1NCCc2cccc(Br)c21,"[-0.442807, 0.393902, -0.442677, -0.580034, 0.058765, -0.463212, 0.033774, -0.202297, 0.089729, -0.166485, -0.082123, -0.167662, 0.068234, -0.133412, -0.027223, 0.131583, 0.11995, 0.123635, 0.125106, 0.126984, 0.10933, 0.381901, 0.044689, 0.245989, 0.063107, 0.042249, 0.10779, 0.094245, 0.117326, 0.114981, 0.114663]"
COc1ccc(/C=C2/CN(CCCC(=O)O)C(=O)C2=O)cc1,"[-0.13468, -0.209501, 0.277597, -0.220721, -0.110372, 0.04651, -0.060752, -0.076299, -0.07306, -0.12102, -0.017651, -0.129505, -0.301264, 0.694174, -0.534717, -0.567698, 0.37265, -0.529623, 0.314885, -0.406802, -0.066909, -0.24124, 0.099779, 0.111964, 0.098258, 0.130581, 0.110776, 0.109029, 0.091535, 0.09159, 0.086474, 0.077919, 0.094135, 0.082884, 0.127257, 0.126719, 0.420598, 0.111814, 0.124682]"
c1cncc(CN2CCC3(C2)CN(c2cccnc2)C3)c1,"[-0.143058, 0.078731, -0.346948, 0.058014, 0.041142, -0.069116, -0.213099, -0.024242, -0.198967, 0.122238, -0.087105, -0.096257, -0.168895, 0.140199, -0.16203, -0.130553, 0.038649, -0.332341, -0.015126, -0.090092, -0.106787, 0.117564, 0.08304, 0.081862, 0.083007, 0.060248, 0.06977, 0.060957, 0.087043, 0.081, 0.068923, 0.084332, 0.077166, 0.076418, 0.116621, 0.117008, 0.081148, 0.088867, 0.07906, 0.080513, 0.111097]"
COc1cc(OC)nc(OC(C(=O)O)c2ccccc2)n1,"[-0.120597, -0.208788, 0.486278, -0.475978, 0.48465, -0.210366, -0.125364, -0.571762, 0.600108, -0.257842, 0.003178, 0.627539, -0.497009, -0.528569, 0.019613, -0.139057, -0.086031, -0.090815, -0.083101, -0.119262, -0.569016, 0.106211, 0.100477, 0.102853, 0.173228, 0.108213, 0.104737, 0.105528, 0.107553, 0.40503, 0.110038, 0.104512, 0.107207, 0.108635, 0.117967]"
O=C(NCc1ccccc1)/C(C#N)=C(\NCc1ccccc1)C,"[-0.566188, 0.538298, -0.413903, -0.001685, 0.069914, -0.145364, -0.093997, -0.102764, -0.094766, -0.145556, -0.33503, 0.300236, -0.506872, 0.357522, -0.319468, -0.023931, 0.068067, -0.155253, -0.092534, -0.105077, -0.090792, -0.146009, -0.410116, 0.283477, 0.074068, 0.079837, 0.108041, 0.105256, 0.104393, 0.105814, 0.112125, 0.288925, 0.099551, 0.083349, 0.107801, 0.105366, 0.102612, 0.106749, 0.11153, 0.138303, 0.149008, 0.149063]"
Cn1ncc(NC(=O)OC(C)(C)C)c1C(O)C(=O)O,"[-0.253191, 0.198776, -0.326473, -0.117814, 0.103936, -0.451595, 0.737323, -0.598429, -0.353135, 0.45334, -0.440478, -0.439437, -0.423429, -0.082704, 0.106427, -0.507955, 0.612846, -0.517348, -0.5359, 0.109808, 0.131448, 0.122527, 0.127049, 0.302524, 0.128178, 0.123775, 0.127536, 0.122666, 0.127259, 0.127187, 0.123337, 0.124179, 0.123393, 0.102218, 0.371926, 0.440228]"
COc1cc(C)c(-c2c(N)c(C)nn2C)c(OC)c1,"[-0.133431, -0.210244, 0.299659, -0.353502, 0.178785, -0.372493, -0.158078, -0.02248, 0.066179, -0.631561, 0.120915, -0.36027, -0.418878, 0.170791, -0.240665, 0.248469, -0.199693, -0.131407, -0.385173, 0.097879, 0.109122, 0.097128, 0.120272, 0.12034, 0.121077, 0.113369, 0.303064, 0.300815, 0.112211, 0.127297, 0.116866, 0.127587, 0.109785, 0.10886, 0.098855, 0.110346, 0.098518, 0.139687]"
O=C1Nc2c(cccc2)C12OC(C)CC1C2CCC1,"[-0.514804, 0.514346, -0.420737, 0.208963, -0.086342, -0.096095, -0.140719, -0.078389, -0.209129, 0.13551, -0.323898, 0.25482, -0.393861, -0.240932, 0.032296, -0.066992, -0.151196, -0.116566, -0.149424, 0.33159, 0.102264, 0.105263, 0.10581, 0.122937, 0.018558, 0.113275, 0.117165, 0.118059, 0.098801, 0.077127, 0.050572, 0.069034, 0.067844, 0.076864, 0.064201, 0.066787, 0.06892, 0.06808]"
CCNC(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O,"[-0.363934, 0.092329, -0.475302, 0.679839, -0.615162, -0.511585, 0.170271, -0.391373, 0.21827, 0.023507, -0.116019, -0.095031, -0.091572, -0.097131, -0.121367, -0.073478, -0.093443, -0.111891, -0.066095, -0.182368, 0.148929, -0.121883, -0.214436, 0.434068, -0.501296, 0.111422, 0.1035, 0.108967, 0.05295, 0.07452, 0.297885, 0.307584, 0.079136, 0.111933, 0.105909, 0.105592, 0.108029, 0.106476, 0.109217, 0.112026, 0.112334, 0.121686, 0.115526, 0.121041, 0.110421]"
O=C(O)CCC=Cc1ccc(Br)s1,"[-0.561835, 0.707735, -0.570612, -0.277656, -0.109621, -0.061002, -0.167723, 0.060507, -0.158018, -0.165636, 0.003597, -0.067361, 0.038991, 0.420546, 0.121512, 0.130474, 0.091135, 0.080825, 0.098229, 0.108879, 0.134786, 0.142248]"
Cc1nc2nc(S(=O)(=O)CCCC#N)[nH]c2cc1Br,"[-0.405664, 0.279777, -0.392313, 0.285648, -0.445893, 0.173401, 1.06468, -0.560899, -0.561724, -0.293484, -0.090554, -0.15519, 0.331247, -0.473283, -0.280488, 0.122343, -0.168086, 0.009285, -0.09208, 0.137001, 0.131032, 0.131648, 0.146936, 0.146817, 0.099778, 0.099499, 0.136345, 0.134987, 0.340443, 0.148791]"
CCn1cc2c(NCCN(C)C)ccc3c2c1-c1c(cccc1)O3,"[-0.352814, 0.027779, 0.044046, -0.168547, -0.06934, 0.174086, -0.400895, -0.0077, -0.064792, -0.139206, -0.223366, -0.227506, -0.223777, -0.248836, 0.210638, -0.125214, 0.037032, -0.046971, 0.231538, -0.216122, -0.087624, -0.126601, -0.140503, -0.215533, 0.125107, 0.116516, 0.115297, 0.080399, 0.08032, 0.115605, 0.262487, 0.069396, 0.070959, 0.072587, 0.047797, 0.094956, 0.074019, 0.099614, 0.073829, 0.095731, 0.09509, 0.103627, 0.126231, 0.132667, 0.104297, 0.104902, 0.098797]"
CC(C)N1CNC2=NC(c3cccnc3)n3c(nc4ccccc34)N2C1,"[-0.392212, 0.219738, -0.389239, -0.280029, 0.123305, -0.436548, 0.481181, -0.608803, 0.258728, -0.021383, -0.085343, -0.135947, 0.086409, -0.368506, 0.070553, -0.185627, 0.413234, -0.550196, 0.15577, -0.178173, -0.125123, -0.117885, -0.183401, 0.091754, -0.24925, 0.09638, 0.113094, 0.118089, 0.123647, 0.029859, 0.110611, 0.12195, 0.113864, 0.045062, 0.085673, 0.318374, 0.070398, 0.124861, 0.12869, 0.093524, 0.090666, 0.124724, 0.108568, 0.110482, 0.119864, 0.091652, 0.066961]"
C1=Cc2ccsc2C2(CCN(Cc3ccccc3)CC2)O1,"[0.099011, -0.319523, 0.085714, -0.166785, -0.197533, 0.054867, -0.136228, 0.305703, -0.236371, -0.020484, -0.212365, -0.077267, 0.084885, -0.161834, -0.104987, -0.115879, -0.104429, -0.144045, -0.015484, -0.247226, -0.229511, 0.0963, 0.137191, 0.137758, 0.159994, 0.106467, 0.100724, 0.044135, 0.069606, 0.084759, 0.062119, 0.109696, 0.107337, 0.103042, 0.107439, 0.101479, 0.054001, 0.074494, 0.091349, 0.111881]"
CCCNC(=O)c1snc(-c2ccccn2)c1NC(C)=O,"[-0.324381, -0.106978, 0.030969, -0.410521, 0.549415, -0.537473, -0.231415, 0.20103, -0.357782, 0.120289, 0.193254, -0.161826, -0.032874, -0.14326, 0.09912, -0.348462, 0.161763, -0.419901, 0.644031, -0.479655, -0.567886, 0.09841, 0.103365, 0.102254, 0.070062, 0.075485, 0.066724, 0.0859, 0.293469, 0.12792, 0.117323, 0.122742, 0.09466, 0.316346, 0.161421, 0.147948, 0.138514]"
CC(C)(C)OC(=O)NC1(C(=O)O)CCCc2ccccc21,"[-0.426112, 0.453006, -0.436044, -0.439377, -0.374967, 0.73837, -0.564849, -0.530342, 0.139396, 0.617279, -0.533729, -0.511342, -0.189681, -0.118625, -0.170657, 0.095112, -0.158775, -0.094449, -0.107044, -0.124742, -0.028059, 0.120684, 0.121327, 0.122122, 0.125261, 0.123807, 0.119701, 0.125003, 0.122288, 0.124932, 0.305008, 0.424443, 0.086204, 0.103268, 0.075862, 0.072978, 0.084494, 0.090448, 0.107573, 0.101967, 0.104895, 0.103368]"
CCCC(C(N)=O)(c1ccccc1)c1cnccn1,"[-0.3218, -0.080769, -0.172761, -0.075704, 0.591129, -0.676593, -0.575509, 0.056985, -0.13382, -0.089378, -0.101696, -0.096785, -0.140657, 0.187615, 0.009352, -0.281535, 0.036573, 0.05404, -0.303757, 0.098295, 0.104404, 0.101818, 0.07372, 0.067203, 0.085921, 0.077993, 0.351966, 0.331568, 0.112167, 0.107087, 0.102831, 0.103921, 0.104418, 0.097122, 0.097423, 0.097215]"
Nc1sc2c(c1C(=O)O)CCN(Cc1ccccc1)C2,"[-0.629535, 0.256632, -0.025491, -0.073033, 0.061764, -0.339367, 0.674286, -0.536904, -0.57485, -0.175342, -0.022687, -0.20248, -0.082704, 0.075044, -0.146549, -0.09761, -0.105308, -0.098559, -0.145129, -0.037544, 0.33797, 0.360461, 0.411099, 0.089523, 0.100778, 0.074361, 0.047918, 0.074313, 0.07898, 0.104353, 0.103711, 0.10223, 0.102836, 0.103727, 0.080055, 0.053052]"
CNC(C)(CN1CCC(c2ccccc2)C1)C(=O)O,"[-0.179937, -0.419344, 0.141379, -0.398593, -0.10688, -0.179304, -0.02708, -0.165802, -0.010794, 0.079095, -0.153591, -0.095062, -0.117359, -0.0938, -0.161613, -0.056379, 0.628764, -0.55477, -0.530362, 0.07152, 0.092063, 0.100259, 0.251375, 0.119043, 0.123043, 0.121191, 0.074813, 0.072685, 0.05784, 0.044205, 0.081137, 0.079524, 0.062922, 0.103098, 0.102501, 0.100857, 0.101581, 0.103684, 0.049856, 0.065903, 0.422331]"
S=C1N(CC=C)C(=O)C(c2ccccc2)(c2ccccc2)N1,"[-0.491216, 0.380458, -0.182197, -0.002102, -0.051532, -0.327165, 0.464803, -0.462993, 0.084583, 0.040559, -0.12662, -0.088849, -0.100285, -0.08256, -0.132887, 0.029159, -0.131211, -0.093667, -0.101763, -0.087234, -0.122886, -0.403635, 0.094341, 0.103945, 0.101342, 0.136467, 0.142174, 0.107244, 0.109341, 0.108165, 0.108672, 0.110361, 0.107847, 0.107418, 0.106481, 0.108821, 0.108169, 0.328451]"
CCN(CC)c1nn(O)c2cc3c(cc2[n+]1=O)CC(N(C)C)C3,"[-0.353461, 0.014579, -0.12156, 0.03876, -0.360873, 0.319338, -0.326043, 0.359449, -0.361837, 0.072736, -0.197874, 0.131164, 0.13404, -0.194055, 0.08485, 0.226128, -0.362326, -0.234286, 0.129991, -0.174638, -0.226315, -0.231683, -0.232377, 0.111039, 0.116253, 0.130593, 0.096459, 0.078736, 0.079663, 0.092963, 0.127057, 0.11605, 0.104633, 0.427455, 0.151764, 0.151326, 0.116174, 0.123219, 0.032283, 0.098024, 0.078958, 0.108354, 0.080677, 0.09872, 0.109867, 0.114158, 0.121872]"
O=C(CCc1ccc2ccccc2c1)NC1=C(C(=O)O)CNCC1,"[-0.5621, 0.588906, -0.261168, -0.154344, 0.106644, -0.14404, -0.136086, 0.061336, -0.144162, -0.104455, -0.099202, -0.149509, 0.074602, -0.198695, -0.447201, 0.254783, -0.235029, 0.658726, -0.56004, -0.542433, 0.01716, -0.427657, 0.023346, -0.226556, 0.119779, 0.111277, 0.078944, 0.097425, 0.095731, 0.109558, 0.107797, 0.104974, 0.104831, 0.109114, 0.114623, 0.309836, 0.425542, 0.056123, 0.077395, 0.252344, 0.074783, 0.04288, 0.110431, 0.10379]"
CC1Cc2cc(C(N)C(F)(F)C(F)(F)F)ccc2O1,"[-0.403577, 0.259142, -0.223857, 0.002036, -0.166582, 0.000546, 0.048422, -0.672717, 0.321415, -0.179779, -0.194998, 0.645524, -0.221055, -0.229332, -0.228883, -0.126547, -0.215888, 0.221792, -0.28494, 0.118868, 0.12187, 0.120964, 0.043386, 0.10518, 0.103108, 0.110238, 0.09599, 0.302992, 0.287754, 0.108291, 0.130637]"
CC(C)[C@H]1CC[C@@](O)(CCl)[C@H]2C(=O)OCC(C(=O)O)=C[C@H]12,"[-0.368646, 0.094858, -0.362151, -0.024173, -0.153846, -0.215609, 0.342695, -0.582317, -0.150207, -0.172345, -0.248482, 0.605141, -0.522795, -0.281661, 0.054602, -0.125052, 0.646008, -0.568951, -0.54336, -0.059651, -0.010209, 0.096988, 0.10733, 0.108398, 0.046998, 0.107756, 0.105531, 0.103715, 0.063853, 0.078319, 0.092172, 0.094753, 0.100711, 0.385892, 0.127198, 0.108417, 0.110925, 0.07945, 0.104953, 0.428799, 0.107619, 0.086377]"
CCOC(=O)c1csc(-n2cc(C#N)c(-c3cccs3)n2)n1,"[-0.364042, 0.123705, -0.285866, 0.554865, -0.516109, 0.07147, -0.205448, 0.135637, 0.217102, 0.150056, -0.029434, -0.083995, 0.301688, -0.436598, 0.16038, -0.041254, -0.128541, -0.114966, -0.172144, 0.094004, -0.317788, -0.361712, 0.117861, 0.11471, 0.115835, 0.069553, 0.068614, 0.178396, 0.162981, 0.129374, 0.133485, 0.158181]"
Fc1nc2oc(-c3cnc4n(C)ccc4c3)nc2cc1,"[-0.163627, 0.451858, -0.473422, 0.354586, -0.22962, 0.378068, -0.09349, 0.08192, -0.385187, 0.249386, -0.001629, -0.215592, -0.046224, -0.25916, -0.010538, -0.075899, -0.44371, 0.07641, -0.057462, -0.28831, 0.095139, 0.116683, 0.114722, 0.128903, 0.132491, 0.142824, 0.126724, 0.136345, 0.157811]"
CCC(C(=O)OC)C(C)(O)Cc1ccc(OC)cc1,"[-0.330634, -0.080292, -0.195135, 0.600589, -0.541504, -0.243435, -0.130981, 0.380577, -0.443911, -0.580537, -0.267935, 0.079124, -0.128936, -0.245325, 0.255305, -0.219019, -0.130387, -0.21661, -0.12592, 0.103894, 0.107319, 0.101496, 0.07283, 0.07439, 0.100576, 0.101405, 0.107748, 0.102101, 0.114367, 0.122177, 0.122405, 0.372255, 0.098178, 0.097114, 0.111999, 0.120809, 0.108082, 0.094966, 0.095263, 0.125622, 0.109969]"
CS(=O)(=O)NC1CCN(C(=O)c2cc3cnsc3s2)C1,"[-0.534946, 1.277233, -0.595551, -0.62716, -0.594012, 0.182815, -0.198657, -0.018581, -0.165237, 0.481724, -0.550861, -0.105869, -0.146376, -0.000173, 0.075064, -0.351379, 0.189589, -0.098763, 0.120545, -0.066253, 0.19069, 0.185343, 0.199094, 0.309132, 0.048356, 0.093952, 0.102609, 0.078787, 0.060532, 0.150118, 0.127032, 0.093861, 0.087343]"
CC(C)c1ccc2c(c1)CC[C@@H](C(C)(C)O)[C@]2(C)CCC(=O)O,"[-0.36028, 0.088284, -0.360021, 0.078334, -0.159824, -0.133537, -0.004411, 0.069004, -0.224972, -0.159431, -0.149301, -0.096408, 0.414103, -0.438651, -0.438153, -0.604621, 0.138735, -0.385652, -0.169103, -0.309629, 0.704093, -0.53848, -0.562623, 0.103773, 0.103376, 0.103493, 0.050141, 0.103766, 0.101921, 0.103694, 0.10234, 0.102331, 0.101736, 0.080671, 0.083353, 0.079811, 0.073645, 0.066488, 0.116134, 0.120367, 0.118686, 0.122337, 0.115859, 0.124523, 0.379631, 0.111891, 0.111833, 0.111418, 0.080876, 0.081116, 0.118022, 0.11898, 0.410331]"
CC1Oc2ccc(CC3C(=O)NN=C3N)cc2NC1=O,"[-0.386262, 0.138934, -0.252248, 0.150392, -0.184594, -0.150061, 0.095121, -0.153848, -0.182229, 0.526551, -0.56023, -0.282512, -0.403889, 0.385254, -0.660287, -0.251597, 0.125041, -0.401045, 0.508246, -0.54504, 0.1283, 0.12853, 0.125704, 0.070087, 0.133437, 0.112647, 0.087269, 0.103505, 0.131922, 0.316901, 0.337411, 0.347381, 0.124293, 0.336917]"
CCc1c(OCc2ccccc2)nc2n(c1=O)CCS2,"[-0.321103, -0.064059, -0.254698, 0.397806, -0.217213, 0.028499, 0.068471, -0.137322, -0.095231, -0.106974, -0.093965, -0.156218, -0.509417, 0.31606, -0.156434, 0.472767, -0.55889, 0.011047, -0.151305, -0.050067, 0.101125, 0.098649, 0.101791, 0.074177, 0.080506, 0.083036, 0.083304, 0.102836, 0.105155, 0.103291, 0.104053, 0.110617, 0.09502, 0.096999, 0.116743, 0.120944]"
Nc1cc2c(cc1F)N1CCCC1=NS2(=O)=O,"[-0.646474, 0.177497, -0.174611, -0.196174, 0.184975, -0.309774, 0.214064, -0.137542, -0.131914, -0.014874, -0.128057, -0.212243, 0.416236, -0.594918, 1.189867, -0.579533, -0.577582, 0.328066, 0.327344, 0.137707, 0.148193, 0.077553, 0.079215, 0.090669, 0.089894, 0.121375, 0.121041]"
Cc1ccc(NC(=O)N2CCC(N(C)C)C2)cc1C#N,"[-0.383498, 0.125786, -0.142561, -0.162337, 0.251081, -0.457038, 0.621682, -0.566388, -0.236156, -0.011226, -0.191572, 0.104302, -0.171943, -0.228854, -0.227156, -0.067937, -0.222995, -0.004294, 0.292044, -0.459686, 0.127681, 0.126403, 0.126303, 0.12036, 0.134965, 0.304976, 0.074621, 0.058276, 0.091524, 0.092089, 0.032531, 0.097384, 0.077063, 0.103583, 0.076882, 0.102855, 0.101362, 0.07651, 0.074453, 0.138926]"
Ic1ccc2c(n1)CCCO2,"[-0.136417, 0.187986, -0.155482, -0.1375, 0.169298, 0.161356, -0.361134, -0.184838, -0.165101, 0.061313, -0.246337, 0.133954, 0.136837, 0.106188, 0.098418, 0.096798, 0.090027, 0.066734, 0.0779]"
CCc1noc(C)c1C(=O)N(c1ccccc1)c1nc(C)cs1,"[-0.315139, -0.122212, 0.207522, -0.269097, -0.084457, 0.309395, -0.408204, -0.307685, 0.540713, -0.489915, -0.214977, 0.177212, -0.156595, -0.078589, -0.093683, -0.081357, -0.155987, 0.275375, -0.445658, 0.288822, -0.385124, -0.32591, 0.049902, 0.105143, 0.109262, 0.106981, 0.104954, 0.096811, 0.152957, 0.150405, 0.137165, 0.120458, 0.110236, 0.107256, 0.108615, 0.129062, 0.125894, 0.126168, 0.128953, 0.165326]"
O=C(O)C1CCCSc2c(Br)cccc21,"[-0.556058, 0.673148, -0.543706, -0.154655, -0.137791, -0.112245, -0.128522, -0.109372, -0.026348, 0.086605, -0.133165, -0.141562, -0.064679, -0.149165, 0.079394, 0.421307, 0.094562, 0.085761, 0.085084, 0.088396, 0.081335, 0.107291, 0.102134, 0.125921, 0.113061, 0.113267]"
NCC1(CN2CCN(c3cccc(Cl)c3)CC2)CC1,"[-0.677927, 0.018905, 0.092333, -0.071158, -0.206947, -0.051201, -0.037906, -0.241849, 0.19995, -0.189389, -0.057195, -0.180467, 0.173705, -0.147393, -0.24836, -0.049321, -0.053689, -0.267456, -0.254611, 0.277586, 0.279292, 0.056733, 0.062725, 0.070578, 0.045417, 0.053534, 0.072337, 0.059142, 0.074639, 0.118909, 0.109443, 0.125744, 0.130035, 0.083213, 0.060892, 0.058776, 0.080869, 0.103858, 0.114934, 0.109835, 0.101484]"
COC(=O)Nc1nc2cc(C(=O)c3cc(CN)cs3)ccc2[nH]1,"[-0.12359, -0.264056, 0.742875, -0.606663, -0.485463, 0.525914, -0.574107, 0.153208, -0.183246, -0.039757, 0.421285, -0.511473, -0.117558, -0.150027, 0.055631, 0.038533, -0.701554, -0.214119, 0.093838, -0.125139, -0.179088, 0.157542, -0.386261, 0.124494, 0.11211, 0.113734, 0.366056, 0.132689, 0.133952, 0.075744, 0.075346, 0.288296, 0.288381, 0.168438, 0.113347, 0.135593, 0.345093]"
Cc1c(C(CN)c2cccs2)c2ccccc2n1C,"[-0.382684, 0.14669, -0.149224, -0.031326, 0.049315, -0.687395, 0.016095, -0.197859, -0.11611, -0.206601, 0.043748, -0.036311, -0.132557, -0.137048, -0.11165, -0.19675, 0.100941, -0.032533, -0.214229, 0.126473, 0.122588, 0.12631, 0.081525, 0.062997, 0.063451, 0.272112, 0.284592, 0.122463, 0.118152, 0.147045, 0.100275, 0.098745, 0.09934, 0.108183, 0.125207, 0.105492, 0.11054]"
O=C(OC)[C@@H]1C=CCON2[C@H]1c1n(C)c3c(cccc3)c1CC2,"[-0.513748, 0.583902, -0.265289, -0.120089, -0.143873, -0.118276, -0.120303, 0.045842, -0.207109, -0.082219, 0.029248, 0.029408, -0.016848, -0.217221, 0.099766, -0.035636, -0.129198, -0.139774, -0.113534, -0.198029, -0.084098, -0.148842, -0.063326, 0.101871, 0.109746, 0.101597, 0.101627, 0.095409, 0.100942, 0.076853, 0.074517, 0.076672, 0.103886, 0.11518, 0.125667, 0.102597, 0.099336, 0.099632, 0.109038, 0.089948, 0.080634, 0.084261, 0.079835]"
O=c1oc2cccnc2c(=O)n1Cc1cccc(C(F)(F)F)c1,"[-0.529196, 0.6771, -0.256418, 0.232929, -0.14213, -0.086088, 0.077092, -0.283969, -0.019387, 0.490237, -0.467422, -0.256002, -0.04412, 0.082384, -0.115763, -0.080266, -0.087402, -0.123404, 0.762002, -0.254645, -0.250093, -0.254416, -0.133939, 0.151004, 0.127767, 0.10027, 0.107644, 0.109751, 0.11686, 0.114464, 0.115126, 0.12003]"
Cc1snc2sc3c(=O)[nH]c(CC(=O)NC(C)C)nc3c12,"[-0.355526, 0.115592, 0.163832, -0.390057, 0.17741, 0.054139, -0.224128, 0.538178, -0.561869, -0.38765, 0.459664, -0.364395, 0.588177, -0.574844, -0.44221, 0.258697, -0.399928, -0.39245, -0.466618, 0.242572, -0.136376, 0.138115, 0.136467, 0.131448, 0.326288, 0.153141, 0.151383, 0.306905, 0.046321, 0.111564, 0.118824, 0.119553, 0.118715, 0.116549, 0.122516]"
CCOC(=O)c1c(NC(C)=O)sc2c1CC(C)(C)NC2(C)C,"[-0.365211, 0.118285, -0.258364, 0.586143, -0.553633, -0.269657, 0.185923, -0.394472, 0.647887, -0.482366, -0.562334, 0.021391, -0.109339, 0.072393, -0.23351, 0.34473, -0.405197, -0.417815, -0.512429, 0.342188, -0.424138, -0.412715, 0.11706, 0.115661, 0.118056, 0.065258, 0.068438, 0.314594, 0.153595, 0.152108, 0.161509, 0.097972, 0.097853, 0.114549, 0.113017, 0.107869, 0.112521, 0.108693, 0.113193, 0.25321, 0.120425, 0.116567, 0.115502, 0.119309, 0.115738, 0.109544]"
CCOC(=O)C1(CN)CCN(C(=O)OC(C)(C)C)CC1,"[-0.362702, 0.122669, -0.26716, 0.5653, -0.537088, -0.000459, 0.026759, -0.681945, -0.185358, -0.007616, -0.250303, 0.669286, -0.604038, -0.349303, 0.453906, -0.435199, -0.437723, -0.422527, -0.01365, -0.190666, 0.11636, 0.116239, 0.115933, 0.068508, 0.064333, 0.041352, 0.067273, 0.282141, 0.280307, 0.089495, 0.087108, 0.091924, 0.063006, 0.121562, 0.127286, 0.124279, 0.122635, 0.116539, 0.129155, 0.115953, 0.120347, 0.122548, 0.06635, 0.062497, 0.100058, 0.094627]"
CCOC(=O)N1C(=O)C(CC)C1OC(C)C(=O)O,"[-0.364943, 0.127535, -0.307393, 0.71112, -0.571369, -0.35611, 0.541863, -0.467489, -0.174047, -0.078067, -0.327849, 0.244653, -0.294429, 0.106339, -0.376141, 0.619377, -0.538015, -0.529183, 0.118584, 0.11557, 0.121246, 0.072926, 0.068042, 0.126498, 0.083122, 0.078965, 0.105678, 0.104066, 0.103914, 0.068987, 0.064555, 0.128786, 0.12848, 0.122043, 0.422688]"
Cc1nc2sc(C(=O)O)c(C)n2c1C(=O)N(C)C,"[-0.387288, 0.235799, -0.468045, 0.227191, 0.078644, -0.271362, 0.668694, -0.549316, -0.547373, 0.285407, -0.406918, -0.064314, -0.10786, 0.460169, -0.54597, -0.090891, -0.231229, -0.219161, 0.137703, 0.127314, 0.137665, 0.428491, 0.148839, 0.146595, 0.156721, 0.109935, 0.103011, 0.107339, 0.118894, 0.108487, 0.102831]"
CC1CN(CC(=O)c2ccc(N)c(N)c2)CC(C)O1,"[-0.396652, 0.237423, -0.109553, -0.163395, -0.15496, 0.430519, -0.488376, -0.068263, -0.107417, -0.229695, 0.217677, -0.650928, 0.169729, -0.680567, -0.209422, -0.116104, 0.223633, -0.409847, -0.334635, 0.113379, 0.114153, 0.118629, 0.018984, 0.061419, 0.083186, 0.090375, 0.078217, 0.097996, 0.122072, 0.307899, 0.332939, 0.309466, 0.321605, 0.120692, 0.076594, 0.087589, 0.039145, 0.117063, 0.120853, 0.108578]"
Cc1cc(C)c(C)c(C(C(=O)N2CCNCC2)C(C)C)c1C,"[-0.365056, 0.103277, -0.23709, 0.100237, -0.366837, 0.033515, -0.365066, -0.02254, -0.164748, 0.480017, -0.540674, -0.181534, -0.051262, -0.015171, -0.426338, -0.007716, -0.06085, 0.11573, -0.364422, -0.359968, 0.033179, -0.367223, 0.116596, 0.11375, 0.113281, 0.104441, 0.114813, 0.115717, 0.118009, 0.113836, 0.11119, 0.120404, 0.08467, 0.09007, 0.067392, 0.061627, 0.073719, 0.214135, 0.074885, 0.065451, 0.063841, 0.072264, 0.050718, 0.104105, 0.100293, 0.10755, 0.105445, 0.104732, 0.100432, 0.112707, 0.119768, 0.114698]"
O[C@]12[C@H]([C@H](O)C(=C)CC1)[C@@H](C(O)(C)C)CC[C@@H]2C,"[-0.55918, 0.281288, -0.100965, 0.183818, -0.549065, 0.094816, -0.4201, -0.158851, -0.221132, -0.0632, 0.405047, -0.595801, -0.440202, -0.434511, -0.142795, -0.152712, -0.006284, -0.356919, 0.366672, 0.088003, 0.031987, 0.373228, 0.128964, 0.140549, 0.079175, 0.087841, 0.086391, 0.082918, 0.071945, 0.377074, 0.116113, 0.113195, 0.116008, 0.100379, 0.121888, 0.115283, 0.07323, 0.068103, 0.067202, 0.068373, 0.048242, 0.106898, 0.108139, 0.09895]"
NC(c1c(F)cccc1I)C(F)(F)F,"[-0.662441, 0.00496, -0.112162, 0.270767, -0.148291, -0.22224, -0.037351, -0.146253, 0.045388, -0.068301, 0.731939, -0.247564, -0.245646, -0.244076, 0.278613, 0.309775, 0.109331, 0.147019, 0.118336, 0.118198]"
s1n2c3c(cccc3)c(=O)cc2c2c1nccc2,"[0.113986, -0.125312, 0.178963, -0.102418, -0.075749, -0.116611, -0.054522, -0.195651, 0.419701, -0.544988, -0.360733, 0.194383, -0.044437, 0.155081, -0.339829, 0.116202, -0.152545, -0.035516, 0.116625, 0.112361, 0.112204, 0.12093, 0.153656, 0.097084, 0.130067, 0.127066]"
COc1ccc(C2(CNC(=O)C(CO)NC(N)=O)CCCCC2)cc1,"[-0.125404, -0.222769, 0.257373, -0.22033, -0.116753, 0.022635, 0.080951, -0.021482, -0.39878, 0.5129, -0.55305, 0.001022, 0.061975, -0.53795, -0.49558, 0.745495, -0.753207, -0.648026, -0.178378, -0.118622, -0.121984, -0.121273, -0.175353, -0.106987, -0.247619, 0.092005, 0.107745, 0.093269, 0.125527, 0.100547, 0.071043, 0.084127, 0.290943, 0.091277, 0.0642, 0.075069, 0.371288, 0.300024, 0.345086, 0.35105, 0.074247, 0.070853, 0.065426, 0.06726, 0.065361, 0.064277, 0.065402, 0.067553, 0.075778, 0.075451, 0.10764, 0.118745]"
NC1c2cccc(Br)c2CN2CCCC12,"[-0.696194, 0.119782, 0.02934, -0.136921, -0.081317, -0.15338, 0.068841, -0.133351, -0.000452, -0.060283, -0.232024, -0.0174, -0.132041, -0.17525, 0.071382, 0.287528, 0.283414, 0.062364, 0.103073, 0.108916, 0.120302, 0.070904, 0.05639, 0.045617, 0.055596, 0.074205, 0.078122, 0.076507, 0.078177, 0.028151]"
ClCCCn1c2c3c(ccc2)cccc3c1=C(C#N)C#N,"[-0.174706, -0.032136, -0.16596, -0.035559, -0.064045, 0.127823, -0.062212, 0.089416, -0.156933, -0.075398, -0.174867, -0.1053, -0.090837, -0.072271, -0.015067, 0.165341, -0.142392, 0.292457, -0.448133, 0.276769, -0.435978, 0.109683, 0.102, 0.095329, 0.100813, 0.094475, 0.088592, 0.116965, 0.112869, 0.127941, 0.117635, 0.116999, 0.116687]"
CC(C)=C(NC(=O)c1ccccc1)C(=O)N1CCOCC1,"[-0.371312, 0.158977, -0.382009, -0.020743, -0.402747, 0.528386, -0.524146, -0.047766, -0.122474, -0.091204, -0.094056, -0.093146, -0.104948, 0.459606, -0.526003, -0.193411, -0.064145, 0.038584, -0.295894, 0.039557, -0.07837, 0.114627, 0.115044, 0.133565, 0.117105, 0.116541, 0.128765, 0.28666, 0.108669, 0.10793, 0.107504, 0.109818, 0.11751, 0.099966, 0.081117, 0.080164, 0.057899, 0.053613, 0.08016, 0.08274, 0.087868]"
COc1ccc(S(=O)(=O)Cc2cnc(C)cn2)cc1,"[-0.129599, -0.206356, 0.287584, -0.232459, -0.046629, -0.15208, 1.094109, -0.590925, -0.597808, -0.375724, 0.222084, 0.006862, -0.335459, 0.279865, -0.409277, 0.00421, -0.302508, -0.05364, -0.208758, 0.113538, 0.098573, 0.100189, 0.130114, 0.119311, 0.148367, 0.162122, 0.103763, 0.134058, 0.133513, 0.133964, 0.104798, 0.126184, 0.138012]"
ClCC(=O)N1C(=O)O[C@H]2O[C@@](C#CCCCCC)(C)[C@H](O)C[C@@H]12,"[-0.11843, -0.180918, 0.556894, -0.478768, -0.32443, 0.698933, -0.516904, -0.341223, 0.324614, -0.325409, 0.322597, -0.226551, -0.045124, -0.087007, -0.119406, -0.128912, -0.077282, -0.327144, -0.420234, 0.176802, -0.545572, -0.254176, 0.042906, 0.135004, 0.15722, 0.064458, 0.099073, 0.100395, 0.073711, 0.070936, 0.067415, 0.069871, 0.064433, 0.06082, 0.09574, 0.097379, 0.097262, 0.122159, 0.143033, 0.141738, 0.072154, 0.3689, 0.105463, 0.110331, 0.077247]"
Cn1cc(CN2CC3CCC(C2)N3S(C)(=O)=O)cn1,"[-0.251867, 0.222536, -0.157197, -0.023526, -0.04186, -0.181186, -0.0792, 0.121301, -0.183315, -0.179023, 0.117464, -0.08436, -0.390023, 1.233452, -0.522965, -0.601167, -0.601855, -0.089805, -0.348697, 0.118652, 0.116328, 0.132789, 0.136409, 0.075982, 0.058675, 0.052021, 0.070587, 0.072999, 0.085441, 0.082733, 0.081903, 0.083574, 0.074427, 0.076905, 0.053865, 0.177089, 0.182078, 0.182983, 0.125853]"
CCOc1nc(OCC)c(Br)c(OCC)n1,"[-0.366189, 0.125434, -0.263994, 0.594165, -0.574282, 0.437718, -0.237432, 0.125508, -0.366757, -0.253406, -0.071661, 0.436619, -0.238219, 0.124363, -0.365537, -0.574688, 0.114596, 0.118222, 0.117824, 0.069089, 0.06616, 0.071201, 0.068422, 0.118554, 0.117803, 0.114971, 0.070245, 0.070012, 0.113791, 0.118728, 0.118743]"
CCN(CC)S(=O)(=O)Nc1ccc(C(=O)O)s1,"[-0.349732, 0.036755, -0.312638, 0.043427, -0.368815, 1.224634, -0.573215, -0.568188, -0.524697, 0.202027, -0.223418, -0.063945, -0.168078, 0.652477, -0.566175, -0.553641, 0.055833, 0.116497, 0.106862, 0.124155, 0.090862, 0.061212, 0.075434, 0.075918, 0.119742, 0.108714, 0.121806, 0.347007, 0.139043, 0.140888, 0.429249]"
COC(=O)C=C(N)C(F)(F)C(F)(F)C(F)(F)F,"[-0.125468, -0.257432, 0.62892, -0.56601, -0.462467, 0.24215, -0.574262, 0.363648, -0.179765, -0.18284, 0.236764, -0.145313, -0.148813, 0.648695, -0.204447, -0.210899, -0.210214, 0.100724, 0.100567, 0.109202, 0.148347, 0.347678, 0.341236]"
FC(F)(Br)c1nc2ccccc2s1,"[-0.177678, 0.540038, -0.183593, -0.162109, 0.019645, -0.320685, 0.185949, -0.145869, -0.089682, -0.084707, -0.123351, -0.010133, 0.067034, 0.132733, 0.112676, 0.114818, 0.124911]"
O=C(O)C1=C2CCCN2c2ccc(F)cc2S1(=O)=O,"[-0.554556, 0.680201, -0.562197, -0.435229, 0.273567, -0.182571, -0.134609, -0.021272, -0.076005, 0.148705, -0.146842, -0.195109, 0.300136, -0.156512, -0.202342, -0.139291, 1.098313, -0.574709, -0.5731, 0.427091, 0.117034, 0.118164, 0.090578, 0.094594, 0.080343, 0.086268, 0.125557, 0.152284, 0.161509]"
FC(F)(F)C(c1oc(=O)c2c(n1)cccc2)C(F)(F)F,"[-0.229794, 0.796215, -0.230527, -0.236943, -0.484459, 0.464293, -0.279305, 0.59221, -0.479413, -0.153214, 0.247258, -0.447531, -0.155183, -0.042672, -0.094978, -0.060877, 0.79463, -0.229798, -0.229655, -0.236957, 0.206809, 0.131992, 0.114678, 0.119634, 0.123583]"
O=S(=O)(O)CC1CN(C(c2ccccc2)c2ccccc2)C1,"[-0.601216, 1.316704, -0.616599, -0.647435, -0.345679, 0.026269, -0.08271, -0.224363, 0.034285, 0.054114, -0.131342, -0.092697, -0.106834, -0.091453, -0.149063, 0.058203, -0.147665, -0.093713, -0.115123, -0.094858, -0.144481, -0.06699, 0.463288, 0.158431, 0.160073, 0.077322, 0.08205, 0.076754, 0.072616, 0.097866, 0.101609, 0.103032, 0.102966, 0.103607, 0.107608, 0.102044, 0.102592, 0.10205, 0.098907, 0.074385, 0.075446]"
Cc1nc(CSc2n[nH]c(=O)n2-c2ccccc2)cs1,"[-0.39531, 0.268524, -0.396434, 0.20723, -0.178514, -0.07025, 0.206093, -0.282386, -0.263405, 0.592992, -0.582501, -0.209252, 0.192017, -0.16753, -0.08584, -0.103356, -0.083662, -0.171235, -0.261046, 0.036933, 0.14735, 0.142937, 0.141552, 0.122979, 0.136565, 0.336015, 0.129087, 0.108744, 0.104592, 0.109598, 0.099641, 0.167871]"
CNC(C)c1c(F)cccc1N(C)Cc1cscn1,"[-0.180969, -0.39909, 0.193805, -0.40293, -0.147311, 0.262337, -0.150769, -0.260308, -0.052948, -0.208505, 0.161516, -0.15374, -0.220667, -0.080471, 0.196862, -0.265514, 0.078517, 0.01136, -0.345886, 0.091281, 0.066981, 0.088314, 0.247979, 0.041963, 0.107822, 0.107677, 0.112872, 0.136966, 0.10939, 0.107198, 0.076074, 0.091149, 0.099882, 0.077764, 0.097107, 0.164607, 0.139688]"
S(=O)(=O)(c1ccc(C2=C(c3ccc(F)cc3)C(C)N(C)O2)cc1)C,"[1.139864, -0.600944, -0.60151, -0.112785, -0.080848, -0.110472, 0.063341, 0.126213, -0.145636, 0.067848, -0.101575, -0.230756, 0.301778, -0.167469, -0.228226, -0.10644, 0.134603, -0.380713, -0.046051, -0.261816, -0.208998, -0.107822, -0.083218, -0.526958, 0.125687, 0.120449, 0.11416, 0.143287, 0.142826, 0.118464, 0.043494, 0.113959, 0.123134, 0.120466, 0.094781, 0.117081, 0.119332, 0.106498, 0.125309, 0.176914, 0.185732, 0.177021]"
Cc1ccc(C)c(-c2ccc3nnc(C(C)N)n3n2)c1,"[-0.372235, 0.157115, -0.155584, -0.154704, 0.116812, -0.369982, -0.033862, 0.213364, -0.168805, -0.097865, 0.214398, -0.312424, -0.262591, 0.179796, 0.201483, -0.399974, -0.715551, 0.087236, -0.262451, -0.193186, 0.117159, 0.117937, 0.119763, 0.107138, 0.108714, 0.121292, 0.11339, 0.121637, 0.142202, 0.151518, 0.056918, 0.119158, 0.116385, 0.117162, 0.295857, 0.286313, 0.116467]"
S=C1SC(C)(C)C(N(OC(=O)NC)C(=O)NC)N1C,"[-0.450967, 0.215175, -0.08323, 0.180488, -0.388898, -0.396464, 0.124503, -0.115447, -0.269424, 0.675152, -0.549988, -0.417947, -0.152805, 0.581714, -0.54589, -0.394223, -0.14876, -0.077353, -0.209365, 0.118959, 0.122561, 0.132655, 0.12355, 0.128585, 0.124977, 0.08572, 0.325728, 0.117844, 0.105075, 0.097108, 0.282413, 0.117032, 0.0947, 0.100205, 0.114093, 0.113806, 0.118716]"
Cc1nn(CCO)c(C)c1C1NC(N)=Nc2nc3ccccc3n21,"[-0.379767, 0.211956, -0.40512, 0.111795, -0.096376, 0.09284, -0.547253, 0.163275, -0.380559, -0.273492, 0.316649, -0.478469, 0.614743, -0.678092, -0.626886, 0.472717, -0.539913, 0.158994, -0.172122, -0.124741, -0.117279, -0.187016, 0.100144, -0.217752, 0.136609, 0.12316, 0.122855, 0.095624, 0.101847, 0.055708, 0.068083, 0.383163, 0.135644, 0.139103, 0.128939, 0.053303, 0.310074, 0.355581, 0.341138, 0.120614, 0.099626, 0.100862, 0.109789]"
O=c1oc2c(c3c(c(OC)c2)cc(C)c(O)c3)cc1OC,"[-0.513966, 0.520913, -0.237711, 0.267772, -0.085063, 0.077409, -0.075559, 0.250146, -0.188895, -0.132783, -0.372253, -0.15951, 0.027367, -0.369694, 0.276103, -0.492649, -0.282619, -0.197506, 0.073321, -0.174895, -0.132859, 0.102461, 0.111684, 0.101711, 0.14921, 0.112949, 0.118457, 0.118067, 0.135547, 0.398102, 0.132668, 0.12748, 0.099602, 0.099707, 0.115284]"
COC(=O)C(C)(NC(C)=O)C(O)c1ccccc1,"[-0.130551, -0.220692, 0.555219, -0.507535, 0.146758, -0.407196, -0.471284, 0.646135, -0.470549, -0.612967, 0.141373, -0.537086, 0.021934, -0.127032, -0.099361, -0.102213, -0.098388, -0.134071, 0.11144, 0.108412, 0.113498, 0.117619, 0.128608, 0.135091, 0.301387, 0.131688, 0.15259, 0.15521, 0.053275, 0.381411, 0.10277, 0.104559, 0.103514, 0.105421, 0.101014]"
Cc1cc(Nn2cnc3sc(C(=O)O)c(C)c3c2=O)no1,"[-0.411833, 0.327359, -0.402136, 0.309127, -0.308212, -0.004967, 0.208412, -0.39525, 0.185421, 0.091013, -0.253023, 0.669637, -0.50985, -0.54135, 0.195223, -0.37597, -0.204045, 0.477927, -0.509841, -0.338836, -0.079021, 0.146586, 0.148518, 0.144768, 0.185141, 0.30837, 0.123753, 0.410843, 0.131917, 0.134599, 0.13572]"
O=C1Nc2c(OC)c3c(OC)cccc3c3c(OC)c(O)cc1c23,"[-0.551233, 0.534185, -0.419644, 0.070765, 0.133718, -0.232679, -0.129697, -0.126903, 0.230587, -0.182817, -0.132687, -0.247521, -0.074415, -0.187943, 0.067582, -0.05661, 0.135017, -0.14865, -0.126231, 0.185544, -0.490098, -0.198322, -0.09501, -0.048467, 0.339514, 0.087782, 0.084589, 0.105165, 0.096334, 0.093216, 0.108495, 0.117027, 0.105715, 0.105681, 0.103625, 0.103083, 0.094881, 0.409405, 0.13702]"
Cc1nn(C)c2oc(N)c(C(=O)c3cccnc3)c12,"[-0.374111, 0.213387, -0.416942, 0.13594, -0.232878, 0.194113, -0.222996, 0.472727, -0.638432, -0.289414, 0.419974, -0.524857, -0.046141, -0.053135, -0.142063, 0.094969, -0.341955, 0.07171, -0.200627, 0.128968, 0.115743, 0.123875, 0.136588, 0.120453, 0.114876, 0.363297, 0.361226, 0.114357, 0.121316, 0.085472, 0.094559]"
[S+](O)(N)c1cc(C2OC(=O)NC2=O)c(OC)cc1,"[0.860048, -0.585066, -0.729576, -0.141997, -0.098649, -0.045179, 0.064295, -0.308919, 0.735339, -0.532775, -0.503721, 0.541521, -0.470405, 0.266237, -0.160601, -0.136023, -0.1984, -0.054542, 0.469357, 0.384926, 0.382096, 0.131545, 0.123033, 0.378423, 0.128113, 0.11307, 0.116107, 0.145891, 0.125851]"
O=C(O)C1=C(OCc2cccc(Br)c2)C(=O)NCC1,"[-0.552027, 0.646384, -0.553727, -0.176934, 0.142495, -0.160161, 0.019113, 0.090496, -0.149979, -0.06725, -0.157262, 0.122728, -0.14977, -0.20561, 0.483363, -0.54657, -0.40255, 0.026769, -0.167422, 0.417444, 0.094125, 0.09151, 0.117623, 0.11237, 0.122377, 0.132107, 0.323992, 0.0872, 0.058925, 0.091768, 0.108473]"
CNC(C)(C(N)=O)c1cccc(Br)c1,"[-0.172166, -0.417294, 0.132796, -0.404959, 0.567022, -0.678879, -0.56278, 0.051522, -0.13447, -0.065105, -0.149689, 0.123386, -0.143225, -0.186851, 0.069024, 0.097435, 0.095216, 0.248389, 0.129523, 0.125186, 0.117848, 0.351704, 0.337561, 0.112904, 0.110394, 0.123952, 0.121554]"
CC1CCCCN1S(=O)(=O)NC(C)(C)CN,"[-0.402525, 0.199882, -0.179822, -0.126765, -0.146725, -0.014847, -0.334756, 1.24391, -0.592917, -0.601807, -0.586396, 0.340627, -0.424781, -0.417172, -0.012707, -0.670025, 0.111273, 0.118094, 0.116449, 0.036001, 0.085671, 0.08349, 0.072863, 0.068702, 0.080531, 0.083016, 0.06041, 0.087797, 0.311833, 0.127735, 0.114152, 0.112676, 0.115817, 0.123888, 0.111767, 0.071242, 0.070783, 0.284721, 0.277916]"
C=CC[C@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1,"[-0.363733, 2.6e-05, -0.189697, 0.179043, -0.555192, 0.052644, -0.341267, 0.294721, -0.385337, 0.55458, -0.464627, -0.463535, -0.358717, 0.048179, 0.082078, -0.28164, 0.023057, 0.075019, -0.139807, -0.097729, -0.108585, -0.091093, -0.160291, 0.138013, 0.131819, 0.087253, 0.081996, 0.101566, 0.034133, 0.369221, 0.087449, 0.030149, 0.136712, 0.137201, 0.139552, 0.13737, 0.136981, 0.13435, 0.079049, 0.07463, 0.067859, 0.060303, 0.110408, 0.104957, 0.102719, 0.099518, 0.108693]"
NC1=NC2(N=C(Nc3ccccc3)N1)C(=O)Nc1ccccc12,"[-0.705753, 0.610506, -0.607654, 0.290733, -0.546569, 0.550369, -0.443008, 0.243475, -0.187043, -0.076594, -0.131919, -0.084178, -0.213644, -0.518113, 0.508936, -0.51334, -0.417296, 0.205506, -0.211565, -0.082591, -0.137988, -0.091971, -0.073592, 0.337199, 0.34177, 0.303371, 0.120303, 0.105918, 0.101972, 0.103585, 0.119395, 0.321173, 0.332659, 0.124084, 0.104871, 0.103128, 0.113863]"
CC(C)Oc1nnc(SCCC(C)(C)O)s1,"[-0.41434, 0.297136, -0.396157, -0.232079, 0.307124, -0.306491, -0.216615, 0.093036, -0.048909, -0.117925, -0.224202, 0.431418, -0.43846, -0.410373, -0.60001, -0.029832, 0.134522, 0.133236, 0.113495, 0.045057, 0.123976, 0.128491, 0.120906, 0.102854, 0.105419, 0.090666, 0.09529, 0.12366, 0.125164, 0.118113, 0.122494, 0.118909, 0.123761, 0.380669]"
CCc1c(O)n(-c2ccccc2)c(-c2cccnc2)cc1=O,"[-0.333449, -0.07741, -0.245256, 0.371266, -0.477136, -0.154253, 0.175144, -0.163468, -0.073239, -0.101736, -0.086263, -0.152023, 0.180132, -0.011132, -0.071721, -0.134611, 0.090906, -0.336364, 0.058206, -0.352894, 0.428385, -0.562855, 0.112733, 0.091579, 0.107151, 0.064016, 0.096631, 0.405034, 0.12419, 0.109669, 0.109046, 0.109583, 0.126579, 0.118307, 0.123186, 0.089815, 0.095475, 0.146776]"
N#Cc1c(Cl)nc(-c2ccccc2)c(C#N)c1N,"[-0.423256, 0.290314, -0.185069, 0.310103, -0.062919, -0.410475, 0.260154, 0.016, -0.110274, -0.093156, -0.082657, -0.091096, -0.114626, -0.177335, 0.291241, -0.433192, 0.336307, -0.58276, 0.117027, 0.111561, 0.10884, 0.112407, 0.113266, 0.350815, 0.348779]"
CCCC(C)(N)c1nc(Cc2ccc(F)cc2)no1,"[-0.323686, -0.071064, -0.195788, 0.273961, -0.418981, -0.727826, 0.346217, -0.48517, 0.352185, -0.237349, 0.09294, -0.116895, -0.22618, 0.299171, -0.171371, -0.230487, -0.113219, -0.307466, -0.081848, 0.098895, 0.100559, 0.098463, 0.065408, 0.06721, 0.086645, 0.088077, 0.125276, 0.126058, 0.127632, 0.305241, 0.297226, 0.126547, 0.122481, 0.112575, 0.137858, 0.141356, 0.115347]"
CC1(C)OC2(OC1(C)C)C(=O)N(CN1CCOCC1)c1ccccc12,"[-0.417811, 0.316439, -0.417888, -0.348422, 0.331135, -0.344662, 0.308858, -0.423707, -0.410111, 0.408696, -0.458651, -0.203428, 0.078664, -0.214709, -0.066778, 0.044996, -0.308505, 0.049725, -0.079961, 0.160255, -0.192136, -0.071601, -0.135802, -0.070257, -0.11803, 0.122176, 0.118463, 0.127409, 0.125557, 0.125966, 0.121122, 0.118753, 0.123601, 0.12586, 0.122785, 0.119036, 0.126709, 0.084094, 0.06372, 0.064476, 0.070425, 0.077367, 0.049055, 0.061905, 0.044605, 0.079769, 0.074873, 0.114291, 0.107688, 0.103886, 0.1101]"
NC(=O)CC=C1c2ccccc2CSc2ccccc21,"[-0.712975, 0.654274, -0.608005, -0.261701, -0.126366, -0.00089, 0.023834, -0.130413, -0.098403, -0.097846, -0.151163, 0.074944, -0.174757, -0.127071, 0.023793, -0.125361, -0.100534, -0.089178, -0.142008, 0.042622, 0.353405, 0.343997, 0.116941, 0.117382, 0.09632, 0.104658, 0.103001, 0.106816, 0.110924, 0.129101, 0.107094, 0.112177, 0.108386, 0.105636, 0.111365]"
CN(C1CCNCC1)S(=O)(=O)C=Cc1ccccc1,"[-0.214932, -0.296949, 0.140861, -0.199259, 0.032304, -0.469846, 0.024475, -0.222248, 1.135586, -0.600354, -0.605109, -0.324522, -0.022214, 0.082658, -0.133393, -0.098264, -0.093997, -0.094285, -0.138946, 0.125904, 0.119145, 0.093328, 0.058506, 0.091735, 0.098373, 0.049588, 0.045771, 0.247467, 0.053532, 0.070871, 0.085888, 0.089842, 0.162554, 0.127444, 0.118404, 0.115225, 0.113665, 0.111856, 0.119336]"
COc1cccc(C(=O)c2sccc2C(=O)O)c1,"[-0.133, -0.214152, 0.259651, -0.191686, -0.069311, -0.13072, -0.013263, 0.431739, -0.433138, -0.085254, 0.144631, -0.183146, -0.110255, -0.111013, 0.658851, -0.550402, -0.528895, -0.241482, 0.110582, 0.100812, 0.098837, 0.134176, 0.108852, 0.102308, 0.162987, 0.136492, 0.423794, 0.122003]"
CC1(C)C2CCC1(C)C(NC1CCN(C3CC3)C1)C2,"[-0.376505, 0.156573, -0.376477, -0.036185, -0.158586, -0.181585, 0.077206, -0.37357, 0.112005, -0.487295, 0.15596, -0.196874, -0.01498, -0.227568, 0.086683, -0.276433, -0.259036, -0.069683, -0.213822, 0.103588, 0.106924, 0.103946, 0.104719, 0.107325, 0.105803, 0.059959, 0.071727, 0.069565, 0.07205, 0.078315, 0.10651, 0.104584, 0.104504, 0.045902, 0.235903, 0.02418, 0.07941, 0.0868, 0.062366, 0.043029, 0.060831, 0.109076, 0.112304, 0.110234, 0.115511, 0.062564, 0.05498, 0.075651, 0.08191]"
s1c(NC(=O)C)nc(C)c1-c1oc(CO)nc1,"[0.011408, 0.325007, -0.418622, 0.657153, -0.553378, -0.488946, -0.46947, 0.275311, -0.382778, -0.175816, 0.184449, -0.214483, 0.351524, 0.016365, -0.522555, -0.425633, -0.088405, 0.33671, 0.159954, 0.166731, 0.158092, 0.137496, 0.132798, 0.124217, 0.112137, 0.077422, 0.374318, 0.138991]"
CC1CN(C(=O)c2c(F)c(F)cc(F)c2F)c2cccnc2O1,"[-0.388, 0.225511, -0.111745, -0.137834, 0.508326, -0.489459, -0.235599, 0.161819, -0.108276, 0.200052, -0.122724, -0.294806, 0.201372, -0.123621, 0.155188, -0.106432, 0.044546, -0.114041, -0.167023, 0.094284, -0.408122, 0.321501, -0.277775, 0.126339, 0.12424, 0.131907, 0.058587, 0.10229, 0.097969, 0.185716, 0.136238, 0.122, 0.08757]"
COC[C@@]12CN(C(C)C)CC[C@]1(c1ccc(Cl)c(Cl)c1)C2,"[-0.133692, -0.24266, 0.012087, 0.058248, -0.06855, -0.232142, 0.201667, -0.384584, -0.383928, -0.030705, -0.176124, 0.065196, 0.077337, -0.131291, -0.137235, 0.081909, -0.114544, 0.095173, -0.109223, -0.190003, -0.317627, 0.077865, 0.079793, 0.098922, 0.053733, 0.04653, 0.072877, 0.046669, 0.017091, 0.109084, 0.109459, 0.102984, 0.107594, 0.113322, 0.115284, 0.04216, 0.072559, 0.081868, 0.084317, 0.119128, 0.132566, 0.130084, 0.125906, 0.120895]"
FC(F)(F)C(=O)N1CCC(Cc2ccccc2)CC1,"[-0.225994, 0.67794, -0.23751, -0.234078, 0.296024, -0.493602, -0.110861, -0.019402, -0.182515, 0.039245, -0.211562, 0.111745, -0.160569, -0.094342, -0.115369, -0.09246, -0.161499, -0.17761, -0.036812, 0.074576, 0.097424, 0.086048, 0.089077, 0.050077, 0.085452, 0.088595, 0.107803, 0.102394, 0.103555, 0.100255, 0.105975, 0.095066, 0.085258, 0.082197, 0.07548]"
Clc1ccc(CS(=O)(=O)Cc2n(C)c(=O)n(C)c(=O)c2)cc1,"[-0.136403, 0.161473, -0.151964, -0.114525, 0.104202, -0.355242, 1.134054, -0.582628, -0.583052, -0.373039, 0.288175, -0.124766, -0.216906, 0.568191, -0.572568, -0.180845, -0.200982, 0.541884, -0.546279, -0.414664, -0.113407, -0.153376, 0.13122, 0.122576, 0.155, 0.154387, 0.158359, 0.157395, 0.13927, 0.115357, 0.115775, 0.126369, 0.115823, 0.114389, 0.16273, 0.122385, 0.131632]"
O=S(=O)(C1CC1)N1CCCn2nnc(CNc3cccnc3)c2C1,"[-0.579702, 1.147924, -0.57207, -0.197165, -0.187895, -0.181795, -0.330423, -0.01616, -0.169353, -0.040505, 0.097492, -0.162704, -0.27879, 0.048728, -0.015839, -0.409562, 0.182447, -0.161161, -0.117777, 0.058556, -0.306782, -0.021028, 0.038342, -0.051483, 0.145564, 0.127879, 0.117196, 0.126182, 0.114282, 0.075665, 0.094487, 0.10817, 0.094709, 0.094824, 0.091086, 0.096274, 0.087168, 0.271421, 0.126798, 0.11826, 0.08587, 0.097061, 0.075585, 0.078223]"
C[C@@]1(c2ccccc2)OC(=N)Nc2ccc(Cl)cc21,"[-0.426581, 0.29754, 0.018853, -0.119145, -0.092985, -0.101267, -0.094491, -0.134212, -0.316513, 0.641414, -0.826357, -0.453727, 0.21222, -0.182248, -0.139547, 0.133564, -0.147113, -0.169424, -0.076642, 0.138023, 0.131789, 0.137898, 0.10825, 0.107303, 0.105159, 0.10379, 0.109634, 0.322272, 0.32948, 0.127259, 0.128848, 0.12696]"
CCOc1cccc2c1NCCc1nc(C)sc1-2,"[-0.374128, 0.116888, -0.282931, 0.147788, -0.205642, -0.122454, -0.153446, -0.01726, 0.110628, -0.356035, 0.037324, -0.203556, 0.168845, -0.431154, 0.264885, -0.393641, -0.042215, -0.082874, 0.112368, 0.119759, 0.109552, 0.065557, 0.052328, 0.124724, 0.10545, 0.099949, 0.264992, 0.060791, 0.076646, 0.107506, 0.100352, 0.136868, 0.13812, 0.144016]"
CN(CCO)CC(O)Cn1cnc2ncnc(N)c12,"[-0.229749, -0.144827, -0.091574, 0.100596, -0.552953, -0.0948, 0.198965, -0.542923, -0.117915, -0.009008, 0.144784, -0.457818, 0.323579, -0.454487, 0.26014, -0.491883, 0.417216, -0.662169, -0.122862, 0.100275, 0.080265, 0.099172, 0.059401, 0.077363, 0.043241, 0.061941, 0.370873, 0.088469, 0.070418, 0.044365, 0.379432, 0.093862, 0.107805, 0.123269, 0.077621, 0.311704, 0.338212]"
CCNC1COc2cc(OCC(C)(C)O)ccc21,"[-0.364994, 0.062715, -0.463031, 0.114701, 0.011326, -0.253196, 0.257441, -0.37497, 0.287522, -0.228175, -0.011227, 0.411375, -0.437658, -0.43734, -0.608527, -0.273316, -0.087958, -0.129371, 0.105589, 0.104054, 0.106831, 0.057818, 0.054026, 0.246478, 0.065152, 0.07534, 0.071604, 0.147631, 0.076398, 0.07637, 0.12312, 0.118972, 0.118338, 0.118916, 0.117954, 0.123181, 0.389172, 0.127146, 0.100594]"
CCOC(=O)C(Cc1nccs1)C(O)C(F)(F)F,"[-0.362791, 0.121088, -0.260946, 0.590511, -0.549247, -0.145776, -0.200633, 0.210534, -0.358774, 0.02858, -0.228543, 0.039051, 0.054058, -0.503786, 0.707893, -0.246165, -0.232522, -0.2551, 0.113067, 0.115394, 0.118104, 0.069406, 0.069881, 0.110952, 0.117772, 0.11147, 0.114459, 0.161987, 0.093814, 0.396264]"
Clc1ccc(Br)cc1CC1=CCCNC1,"[-0.10162, 0.088607, -0.133001, -0.134331, 0.117412, -0.141406, -0.189789, 0.07929, -0.197495, 0.04515, -0.168212, -0.146308, 0.020024, -0.445589, -0.033206, 0.130634, 0.129861, 0.131413, 0.097223, 0.10456, 0.095296, 0.079872, 0.075326, 0.059685, 0.061107, 0.237284, 0.072485, 0.065728]"
Oc1ccc2c(c1)[C@@]13CCCO[C@@H]1[C@@H](C2)N(CC1CC1)CC3,"[-0.518372, 0.323235, -0.274275, -0.117142, 0.024628, 0.029844, -0.278798, 0.064741, -0.164019, -0.16588, 0.075457, -0.304147, 0.11722, 0.069451, -0.211972, -0.226585, -0.044047, -0.012355, -0.244023, -0.246355, -0.0344, -0.178082, 0.404761, 0.123183, 0.107024, 0.126101, 0.073082, 0.078217, 0.080381, 0.088984, 0.040508, 0.048623, 0.036842, 0.056792, 0.080239, 0.082529, 0.052232, 0.062966, 0.07827, 0.106071, 0.10885, 0.106659, 0.107417, 0.04279, 0.059655, 0.080083, 0.083615]"
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@H](/C=C/P(=O)(O)O)O2)c(=O)[nH]c1=O,"[-0.34295, -0.084468, 0.023538, -0.196733, 0.309845, -0.272106, 0.115379, -0.308207, 0.394042, -0.257463, 0.144019, -0.004117, -0.428006, 1.420473, -0.845128, -0.703383, -0.698909, -0.327303, 0.642768, -0.61499, -0.474515, 0.542695, -0.58107, 0.118684, 0.118541, 0.128278, 0.130926, 0.064575, 0.130779, 0.126425, 0.090492, 0.068532, 0.128324, 0.176432, 0.45884, 0.451307, 0.354455]"
Nc1n[nH]c2nc(C(F)(F)F)cc(Br)c12,"[-0.654082, 0.364627, -0.357776, -0.185624, 0.328763, -0.376535, 0.085366, 0.736337, -0.247258, -0.238273, -0.246741, -0.234291, 0.160953, -0.057889, -0.205363, 0.339138, 0.311901, 0.329653, 0.147095]"
Cc1ccccc1C(=CC(=O)O)CCc1ccco1,"[-0.37957, 0.12754, -0.161731, -0.099531, -0.116752, -0.127082, -0.017226, 0.181114, -0.378136, 0.698659, -0.56722, -0.571972, -0.172965, -0.185431, 0.214058, -0.264186, -0.20248, 0.0098, -0.170554, 0.110475, 0.120639, 0.122514, 0.111615, 0.106944, 0.108889, 0.111262, 0.148271, 0.429898, 0.097, 0.096984, 0.106113, 0.105179, 0.152569, 0.140431, 0.114883]"
OCc1c(F)c(F)c(F)c(Br)c1F,"[-0.531415, 0.112906, -0.175853, 0.183744, -0.105966, 0.058006, -0.095999, 0.186845, -0.101831, -0.142216, -0.027818, 0.238626, -0.123625, 0.372315, 0.089058, 0.063223]"
CN1CC=C(CCc2ccccc2Br)C1=N,"[-0.208595, -0.15036, -0.040438, -0.156126, -0.003803, -0.142762, -0.166215, 0.069709, -0.141818, -0.098086, -0.09087, -0.140281, 0.057772, -0.129899, 0.366681, -0.735133, 0.101412, 0.089441, 0.105663, 0.087964, 0.085248, 0.132922, 0.091765, 0.088004, 0.088254, 0.086308, 0.111037, 0.10765, 0.112014, 0.120336, 0.302204]"
COC(=O)CC1(O)c2ccccc2C(=O)N1Cc1ccc(OC)cc1,"[-0.127483, -0.257045, 0.650558, -0.53191, -0.384605, 0.423871, -0.563782, -0.046911, -0.108369, -0.079878, -0.100461, -0.087844, -0.077775, 0.48322, -0.531249, -0.281031, -0.033582, 0.049841, -0.121735, -0.211679, 0.256707, -0.220358, -0.130099, -0.241344, -0.111284, 0.105214, 0.104062, 0.111961, 0.13511, 0.149443, 0.397829, 0.120338, 0.108379, 0.108773, 0.118447, 0.091702, 0.087203, 0.105353, 0.126883, 0.108808, 0.093776, 0.094834, 0.118479, 0.097632]"
s1c(C2NC(=O)NC2=O)ccc1C1NC(=O)NC1=O,"[0.049637, -0.025021, 0.032239, -0.486989, 0.695208, -0.583407, -0.516073, 0.55121, -0.503708, -0.149447, -0.156664, -0.017367, 0.026266, -0.490248, 0.695479, -0.583637, -0.517314, 0.56116, -0.506253, 0.115782, 0.336739, 0.372953, 0.135289, 0.137904, 0.109807, 0.343237, 0.37322]"
CC(OC(C)c1ccccc1)C(=O)Nc1ccccc1C#N,"[-0.373475, 0.111384, -0.296245, 0.206526, -0.408881, 0.047028, -0.158544, -0.097051, -0.111172, -0.098505, -0.128977, 0.518224, -0.520529, -0.452282, 0.218424, -0.180898, -0.044167, -0.107554, -0.087713, -0.04131, 0.279516, -0.436064, 0.122069, 0.130068, 0.128646, 0.049575, 0.035276, 0.107771, 0.125233, 0.133862, 0.106842, 0.102339, 0.102081, 0.105178, 0.11028, 0.327184, 0.112758, 0.117463, 0.12024, 0.1254]"
CCc1c(C#N)c(-c2ccc(-c3ccccc3C)cc2)c(C(=O)O)n1C,"[-0.3161, -0.140796, 0.15145, -0.15951, 0.306184, -0.472451, 0.008621, 0.059309, -0.102433, -0.142754, 0.079247, 0.002349, -0.141855, -0.110434, -0.104312, -0.164453, 0.117512, -0.37218, -0.138216, -0.120192, -0.120608, 0.623585, -0.552029, -0.539817, 0.056981, -0.223435, 0.111947, 0.104048, 0.111506, 0.094583, 0.107221, 0.112126, 0.108779, 0.104784, 0.101049, 0.101325, 0.105156, 0.1171, 0.117087, 0.118019, 0.108906, 0.107478, 0.420431, 0.121728, 0.118992, 0.124074]"
CCN1C(=O)OC2(CCN(CCCC(=O)OC)CC2)C1=O,"[-0.357687, 0.055726, -0.261721, 0.672717, -0.547032, -0.340589, 0.201421, -0.220463, -0.023908, -0.210844, -0.039268, -0.121653, -0.284026, 0.632622, -0.551581, -0.266503, -0.125566, -0.026878, -0.220075, 0.44909, -0.471526, 0.123411, 0.115018, 0.114889, 0.088624, 0.087191, 0.111002, 0.106055, 0.07475, 0.052358, 0.053207, 0.070946, 0.081619, 0.078042, 0.118115, 0.114878, 0.103019, 0.10957, 0.102034, 0.081403, 0.054274, 0.109928, 0.107413]"
O=C1C2=C3[C@@](C)(CC1)CC[C@]1(C)[C@@H]([C@@H](CO)C)CC(=O)[C@@H]1[C@H]3OC2,"[-0.494887, 0.469434, -0.140311, 0.027879, 0.147343, -0.380523, -0.16933, -0.253679, -0.173827, -0.180926, 0.143254, -0.382605, -0.045845, -0.001427, 0.08905, -0.558839, -0.363498, -0.316678, 0.504537, -0.475461, -0.219745, 0.154911, -0.306445, 0.052175, 0.114534, 0.114803, 0.121911, 0.082616, 0.086257, 0.110684, 0.111695, 0.08592, 0.07657, 0.067453, 0.082377, 0.118309, 0.1143, 0.114817, 0.054634, 0.059045, 0.063931, 0.043708, 0.368832, 0.098287, 0.112026, 0.109046, 0.125973, 0.127937, 0.103157, 0.060563, 0.070642, 0.075416]"
S(=O)(=O)(C(S(=O)(=O)CCC)=C1Nc2c(cccc2)N1)CCC,"[1.116213, -0.599572, -0.581316, -0.615956, 1.147594, -0.628303, -0.591606, -0.310062, -0.046401, -0.324574, 0.430757, -0.345949, 0.146598, 0.14973, -0.185208, -0.103041, -0.109413, -0.179886, -0.343562, -0.309723, -0.050967, -0.321431, 0.145515, 0.132579, 0.076868, 0.080203, 0.104071, 0.110212, 0.106546, 0.352932, 0.133004, 0.106915, 0.110761, 0.130981, 0.341963, 0.130643, 0.127082, 0.076329, 0.077535, 0.101964, 0.102378, 0.107598]"
N#Cc1c(N2CCCC2)ncn(Cc2ccccc2)c1=O,"[-0.492081, 0.314787, -0.312117, 0.348135, -0.091913, -0.010438, -0.139964, -0.133533, -0.01611, -0.459376, 0.242397, -0.118681, -0.06937, 0.071319, -0.139049, -0.088217, -0.105658, -0.090361, -0.159455, 0.4858, -0.539219, 0.076251, 0.071797, 0.079464, 0.086788, 0.080061, 0.087437, 0.086258, 0.082022, 0.103476, 0.11362, 0.096554, 0.117089, 0.106844, 0.104959, 0.105034, 0.105449]"
CC(CC(=O)O)(C(=O)Nc1sccc1C(N)=O)C1CCCCC1,"[-0.386193, 0.062592, -0.326174, 0.709077, -0.572052, -0.554163, 0.518636, -0.496214, -0.392049, 0.18895, 0.083356, -0.21118, -0.125918, -0.204282, 0.611906, -0.688998, -0.592739, -0.011891, -0.153323, -0.121271, -0.122534, -0.114333, -0.166203, 0.119766, 0.126336, 0.120244, 0.126549, 0.133714, 0.425632, 0.291405, 0.155234, 0.122566, 0.350467, 0.342865, 0.055219, 0.074744, 0.078996, 0.063176, 0.066654, 0.064882, 0.063806, 0.067165, 0.067886, 0.072383, 0.07531]"
S(C1=C(C(=O)Nc2ccc(OC)cc2)C(N)=NC1=O)C,"[0.093981, -0.06767, -0.259892, 0.550686, -0.538708, -0.40899, 0.209046, -0.167158, -0.226215, 0.247223, -0.216899, -0.131177, -0.199769, -0.15845, 0.514521, -0.576031, -0.642178, 0.55921, -0.467283, -0.35946, 0.279342, 0.119977, 0.118578, 0.095378, 0.109331, 0.095065, 0.128854, 0.129237, 0.351838, 0.357844, 0.151928, 0.15209, 0.155751]"
C=C(C(=O)O)[C@@H]1[C@@H](OC(=O)/C(C)=C\C)C[C@H](C)[C@H]2CC(=O)C(C)=C[C@@H]12,"[-0.271477, -0.011328, 0.644045, -0.5514, -0.543929, -0.087171, 0.18274, -0.302182, 0.574701, -0.532929, -0.050552, -0.355706, -0.014945, -0.336876, -0.234698, 0.060013, -0.363842, -0.016075, -0.294369, 0.4595, -0.490554, 0.013865, -0.355463, -0.113483, -0.023845, 0.145917, 0.145154, 0.419557, 0.083643, 0.047335, 0.116427, 0.119892, 0.116385, 0.091612, 0.109585, 0.119586, 0.124075, 0.100723, 0.09511, 0.054613, 0.107211, 0.106019, 0.107769, 0.063919, 0.111548, 0.113197, 0.115183, 0.119538, 0.117601, 0.093021, 0.071342]"
N#CC1(C#N)NC(c2ccccc2)C(C#N)(C#N)NC1c1ccccc1,"[-0.362249, 0.232369, 0.168351, 0.255265, -0.362418, -0.43881, 0.069597, 0.025731, -0.133043, -0.084654, -0.087717, -0.084453, -0.12253, 0.16742, 0.255859, -0.362586, 0.233226, -0.362664, -0.439226, 0.069197, 0.026041, -0.133314, -0.084254, -0.087927, -0.084331, -0.12249, 0.29825, 0.075703, 0.115443, 0.110764, 0.106523, 0.111569, 0.106494, 0.298454, 0.075728, 0.115348, 0.110763, 0.106491, 0.111576, 0.106503]"
Cc1cc(=O)oc2c(C)c3c(cc12)CN(Cc1ccco1)CO3,"[-0.378531, 0.228757, -0.375622, 0.605733, -0.560144, -0.240802, 0.199583, -0.051124, -0.337975, 0.183969, -0.045527, -0.149909, -0.108674, -0.049372, -0.225841, -0.099266, 0.200741, -0.253981, -0.20427, 0.018215, -0.160248, 0.139916, -0.239278, 0.133472, 0.132419, 0.131572, 0.155657, 0.122333, 0.120374, 0.122854, 0.119704, 0.084385, 0.059439, 0.07333, 0.103937, 0.152294, 0.141844, 0.116851, 0.049784, 0.083402]"
Clc1cc(C2=NN(C(=O)C)C(C)(C)S2)c(N)cc1,"[-0.155417, 0.119875, -0.168287, -0.071406, 0.152974, -0.268835, -0.175565, 0.618568, -0.472696, -0.493193, 0.314743, -0.431214, -0.426339, -0.128007, 0.279062, -0.658748, -0.200905, -0.130536, 0.130529, 0.151018, 0.160598, 0.160509, 0.134617, 0.14188, 0.12927, 0.13468, 0.126144, 0.126083, 0.319528, 0.330743, 0.124161, 0.126166]"
CC1(C)CCN(C(=O)C2CC=CCC2C(=O)O)c2ccccc21,"[-0.386439, 0.199426, -0.377497, -0.200427, -0.017551, -0.196586, 0.484962, -0.514282, -0.110168, -0.127289, -0.108327, -0.128494, -0.129513, -0.125415, 0.67303, -0.546499, -0.553329, 0.141361, -0.164182, -0.1039, -0.117898, -0.141709, -0.027858, 0.110139, 0.110664, 0.113993, 0.115721, 0.105082, 0.111883, 0.087435, 0.097458, 0.065473, 0.076098, 0.078666, 0.088739, 0.093033, 0.093958, 0.096482, 0.094695, 0.092261, 0.091847, 0.421137, 0.121233, 0.105283, 0.101898, 0.105406]"
CC(OC1CCCC1)C(=O)OC(c1nccn1C)C(C)C,"[-0.380735, 0.107296, -0.321485, 0.206574, -0.201734, -0.113407, -0.12023, -0.176351, 0.550049, -0.498683, -0.295374, 0.100742, 0.201677, -0.434779, -0.052876, -0.149158, 0.031256, -0.22221, 0.079042, -0.366769, -0.360973, 0.123495, 0.129795, 0.117712, 0.058751, 0.029148, 0.073907, 0.083506, 0.064174, 0.065172, 0.063138, 0.066183, 0.086665, 0.075162, 0.081577, 0.117362, 0.132444, 0.1218, 0.107055, 0.113533, 0.060609, 0.101917, 0.109601, 0.114475, 0.106783, 0.106799, 0.107367]"
COc1ccccc1CC(=O)CNCC1CCCO1,"[-0.136608, -0.191687, 0.202191, -0.244782, -0.074575, -0.135553, -0.12992, 0.015395, -0.285359, 0.503716, -0.490228, -0.123659, -0.398979, -0.068812, 0.18933, -0.190081, -0.153294, 0.071837, -0.3305, 0.110228, 0.096683, 0.099217, 0.119221, 0.10273, 0.104021, 0.109578, 0.118309, 0.101784, 0.067955, 0.0969, 0.249643, 0.05891, 0.072982, 0.041076, 0.082572, 0.089366, 0.076197, 0.079571, 0.0547, 0.039925]"
CCCCCCNC(=N)N=C(N)NCc1ccc(Cl)cc1,"[-0.329061, -0.075668, -0.127916, -0.119308, -0.14781, 0.027964, -0.463065, 0.6224, -0.842067, -0.656093, 0.620438, -0.687407, -0.421485, -0.003855, 0.07022, -0.125372, -0.156932, 0.153849, -0.145311, -0.153083, -0.114614, 0.098023, 0.098138, 0.094309, 0.059676, 0.061806, 0.060017, 0.062463, 0.068004, 0.063581, 0.070716, 0.07148, 0.044303, 0.062116, 0.283853, 0.298883, 0.342234, 0.324113, 0.269246, 0.071311, 0.073077, 0.11629, 0.13127, 0.130323, 0.11894]"
COc1ccc(OC)c(C2CC(C)Nc3nc(CO)nn32)c1,"[-0.129796, -0.217493, 0.24422, -0.229219, -0.201839, 0.179596, -0.216148, -0.128225, -0.028411, 0.094467, -0.240728, 0.223222, -0.389459, -0.45338, 0.422246, -0.583694, 0.283314, 0.056481, -0.532536, -0.392978, 0.011864, -0.236213, 0.091878, 0.10734, 0.093452, 0.121688, 0.121702, 0.106127, 0.09541, 0.090846, 0.068527, 0.115443, 0.102057, 0.038141, 0.119202, 0.117149, 0.122848, 0.305523, 0.05921, 0.089905, 0.36498, 0.133281]"
Cc1cccc2c1=NC(C1c3ccccc3N(CC(N)=O)C1C)N=2,"[-0.368344, 0.107979, -0.146355, -0.049764, -0.171618, 0.210246, 0.147422, -0.377097, 0.213204, -0.08067, -0.019454, -0.118251, -0.144554, -0.08298, -0.209912, 0.136866, -0.17562, -0.169628, 0.615398, -0.694382, -0.621803, 0.143916, -0.390285, -0.408461, 0.125389, 0.126471, 0.119914, 0.118374, 0.110706, 0.123851, 0.099163, 0.095165, 0.101234, 0.101021, 0.100196, 0.114721, 0.110713, 0.121858, 0.325429, 0.363343, 0.049828, 0.116084, 0.117004, 0.113681]"
O=C(CN1CCCS(=O)c2ccccc21)Nc1ccccc1,"[-0.588401, 0.567301, -0.16123, -0.177368, -0.025911, -0.14383, -0.24, 0.560967, -0.629124, -0.116882, -0.08765, -0.109644, -0.069711, -0.179322, 0.146423, -0.440477, 0.228256, -0.188009, -0.074516, -0.104842, -0.070568, -0.195164, 0.105144, 0.098158, 0.083984, 0.070478, 0.090177, 0.086002, 0.133113, 0.118572, 0.117825, 0.108498, 0.1044, 0.118573, 0.315594, 0.120835, 0.103629, 0.104191, 0.105831, 0.114698]"
Cl[C@@H]1[C@@H](Cl)Cc2[nH]c(=O)c(O)cc(=O)c2[C@@H]1C,"[-0.180356, 0.04096, 0.09679, -0.198675, -0.237392, 0.208146, -0.392297, 0.49642, -0.518918, 0.233273, -0.448609, -0.375917, 0.485135, -0.464688, -0.184657, 0.032821, -0.365989, 0.101035, 0.095536, 0.122738, 0.118527, 0.321594, 0.410173, 0.170193, 0.086522, 0.120025, 0.113577, 0.114034]"
CC(=O)Oc1c(C)n(C(C)=O)c2cc(Cl)ccc12,"[-0.504389, 0.689241, -0.520645, -0.26671, 0.077323, 0.114242, -0.377167, -0.171888, 0.609346, -0.477575, -0.50434, 0.155983, -0.24105, 0.163301, -0.145598, -0.177411, -0.084989, -0.079227, 0.154124, 0.166658, 0.163878, 0.130505, 0.130882, 0.138638, 0.153195, 0.156698, 0.155047, 0.145857, 0.126966, 0.119108]"
CNC(=O)c1nn(C)cc1Nc1ncnc2c1NC(=O)CN2,"[-0.158279, -0.342406, 0.511597, -0.569158, -0.081573, -0.339101, 0.250101, -0.247827, -0.212864, 0.147025, -0.347122, 0.326961, -0.457159, 0.262614, -0.503683, 0.329773, -0.065151, -0.361223, 0.563703, -0.573167, -0.099707, -0.353027, 0.097712, 0.093828, 0.114838, 0.292478, 0.120081, 0.134531, 0.126762, 0.142432, 0.285019, 0.077225, 0.315579, 0.115684, 0.097995, 0.305508]"
Nc1ccc(-c2cccc3c2CNC3=O)cc1Cl,"[-0.651167, 0.247822, -0.212014, -0.130154, 0.038516, 0.028523, -0.128124, -0.09926, -0.093, -0.092375, 0.020933, -0.020807, -0.432792, 0.527638, -0.578098, -0.193227, 0.030129, -0.121086, 0.316999, 0.334857, 0.124809, 0.110778, 0.112862, 0.109975, 0.113822, 0.087684, 0.090891, 0.327641, 0.128225]"
Clc1ccc(C(O)(C(O)C(C)C)Cn2ncnc2)cc1,"[-0.147308, 0.15729, -0.166939, -0.094504, 0.01109, 0.219733, -0.553882, 0.122586, -0.551422, 0.055619, -0.3586, -0.358622, -0.150874, 0.155338, -0.353222, 0.142485, -0.437292, 0.099475, -0.097623, -0.157814, 0.131406, 0.110303, 0.371658, 0.066802, 0.38669, 0.055971, 0.100439, 0.111368, 0.108577, 0.102714, 0.112086, 0.111282, 0.105059, 0.101343, 0.119264, 0.136384, 0.102404, 0.130737]"
CC1(C)OCC(C(O)C(O)C2COC(C)(C)O2)O1,"[-0.469827, 0.552177, -0.470549, -0.350325, 0.009739, 0.120489, 0.129633, -0.543767, 0.131562, -0.546949, 0.109314, 0.010727, -0.350096, 0.5471, -0.46741, -0.468662, -0.371057, -0.375479, 0.13105, 0.132953, 0.127978, 0.130719, 0.133042, 0.131022, 0.081502, 0.064008, 0.057316, 0.04051, 0.367564, 0.040456, 0.371713, 0.060175, 0.062964, 0.085007, 0.130366, 0.131238, 0.131445, 0.132975, 0.130727, 0.128647]"
CCc1n[nH]c(S(=O)C(C)C(=O)N2CCc3ccccc3C2)n1,"[-0.315967, -0.148748, 0.347337, -0.327626, -0.136425, 0.172078, 0.540822, -0.569553, -0.153103, -0.337678, 0.495822, -0.535199, -0.184237, -0.032389, -0.190079, 0.059113, -0.150258, -0.10319, -0.106484, -0.144057, 0.028116, -0.052183, -0.484874, 0.107302, 0.106105, 0.106872, 0.097766, 0.102276, 0.343188, 0.104901, 0.135224, 0.126959, 0.125588, 0.087352, 0.084117, 0.092432, 0.100876, 0.106763, 0.10133, 0.105102, 0.110536, 0.08104, 0.103036]"
BrC(C(=O)c1cc2c(cc1)OCO2)C,"[-0.164086, 0.027185, 0.420605, -0.430145, -0.0493, -0.216236, 0.164717, 0.163625, -0.188387, -0.132691, -0.246944, 0.223237, -0.246447, -0.362596, 0.104315, 0.145459, 0.139827, 0.116348, 0.072933, 0.079143, 0.123689, 0.131481, 0.124269]"
CCOC(=O)C1=C(C)NC(=O)NC1CN1CCC(C)CC1C,"[-0.363054, 0.12098, -0.278874, 0.568735, -0.562681, -0.315978, 0.343059, -0.411485, -0.446212, 0.693673, -0.629061, -0.474508, 0.162295, -0.112036, -0.2197, -0.029665, -0.189069, 0.092524, -0.363487, -0.217334, 0.161702, -0.397192, 0.115018, 0.114098, 0.112991, 0.064253, 0.061632, 0.141718, 0.140557, 0.126562, 0.334994, 0.298482, 0.058554, 0.063425, 0.081536, 0.067261, 0.060276, 0.069823, 0.076957, 0.043121, 0.098561, 0.101774, 0.100592, 0.083883, 0.078473, 0.046832, 0.106935, 0.110219, 0.10884]"
O=C(Nc1ccccc1)OC12COCN1COC2,"[-0.552219, 0.733737, -0.459022, 0.253672, -0.204537, -0.075877, -0.132089, -0.07732, -0.212915, -0.405069, 0.351097, -0.045764, -0.302241, 0.149975, -0.322383, 0.156105, -0.306966, -0.027366, 0.327631, 0.128047, 0.106716, 0.104114, 0.103135, 0.120451, 0.089295, 0.086487, 0.074566, 0.048922, 0.073163, 0.044953, 0.081534, 0.090168]"
Cc1nsc2c1C(N1CCNCC1)CN(C)C2,"[-0.386464, 0.289484, -0.435585, 0.125203, -0.014549, -0.121041, 0.087537, -0.228375, -0.059765, -0.012862, -0.432753, -0.014271, -0.068193, -0.080836, -0.162714, -0.232531, -0.055411, 0.137808, 0.131346, 0.127877, 0.046013, 0.06491, 0.061916, 0.066007, 0.060283, 0.230576, 0.066844, 0.06027, 0.073493, 0.061518, 0.086062, 0.066153, 0.100834, 0.076308, 0.102246, 0.087025, 0.095636]"
O[C@]1(CC=C)c2c(cccc2)N2C1=NCC(C)(C)C2,"[-0.537301, 0.260538, -0.19803, -0.004232, -0.330488, -0.108269, 0.153424, -0.212645, -0.079831, -0.146242, -0.093741, -0.150781, 0.236367, -0.439623, -0.02692, 0.180939, -0.382859, -0.387778, -0.053177, 0.379207, 0.097102, 0.104964, 0.081607, 0.126181, 0.137939, 0.117013, 0.103248, 0.102097, 0.103272, 0.075123, 0.076532, 0.109334, 0.108497, 0.112133, 0.105719, 0.11066, 0.114643, 0.08412, 0.071259]"
CN1CCCN(C)C1c1cc([N+](=O)[O-])ccc1O,"[-0.229223, -0.201542, -0.018407, -0.173889, -0.018647, -0.215006, -0.225975, 0.169755, -0.072506, -0.133494, 0.016178, 0.597524, -0.441657, -0.431793, -0.086276, -0.232859, 0.32001, -0.464697, 0.104136, 0.082638, 0.100604, 0.074232, 0.037932, 0.080863, 0.078078, 0.074736, 0.059124, 0.080983, 0.099374, 0.10369, 0.049308, 0.112465, 0.132911, 0.149058, 0.422373]"
Ic1conc1-c1ccccc1,"[-0.012528, -0.131259, 0.029873, -0.022849, -0.240367, 0.148098, 0.045417, -0.122204, -0.089844, -0.089718, -0.088967, -0.126468, 0.149324, 0.117433, 0.1067, 0.107724, 0.110281, 0.109352]"
CC12OC(=O)C3(CCCC3)C1(c1ccccc1)OC(=O)C21CCCC1,"[-0.414678, 0.222364, -0.308478, 0.571627, -0.514001, -0.044919, -0.153474, -0.113762, -0.113034, -0.156303, 0.138157, 0.033561, -0.126534, -0.097203, -0.097838, -0.089113, -0.118192, -0.303595, 0.56975, -0.506123, -0.055549, -0.152887, -0.124533, -0.118435, -0.147289, 0.137578, 0.142818, 0.128024, 0.089811, 0.094614, 0.072147, 0.064334, 0.07344, 0.062101, 0.095135, 0.076061, 0.102002, 0.108025, 0.105299, 0.104078, 0.112555, 0.09109, 0.092804, 0.075707, 0.073491, 0.07819, 0.070123, 0.088639, 0.082415]"
COC(=O)c1cccc(OC)c1OC(=O)C(C)c1cccs1,"[-0.126482, -0.246888, 0.581428, -0.503556, -0.152899, -0.114698, -0.08153, -0.200808, 0.165455, -0.183604, -0.131977, 0.167415, -0.268224, 0.602463, -0.513864, -0.086728, -0.345882, 0.017276, -0.182499, -0.11443, -0.202226, 0.059049, 0.10521, 0.102747, 0.111214, 0.115564, 0.115028, 0.124731, 0.112226, 0.099358, 0.097422, 0.12774, 0.114159, 0.117436, 0.116793, 0.131774, 0.120379, 0.151428]"
C=C[C@@H](C)NC(=O)NC[C@](C)(O)c1ccccc1Cl,"[-0.334452, -0.088485, 0.217395, -0.386522, -0.503874, 0.669465, -0.627305, -0.455196, -0.054635, 0.349362, -0.436979, -0.565961, -0.042505, -0.119368, -0.103285, -0.084507, -0.161043, 0.12444, -0.13549, 0.131541, 0.138668, 0.096525, 0.071373, 0.113173, 0.114044, 0.110669, 0.306784, 0.281088, 0.089734, 0.073421, 0.11783, 0.138533, 0.121645, 0.377866, 0.111427, 0.108869, 0.1116, 0.124152]"
Cc1cc(Nc2cc(C(=O)O)cc(C(=O)O)c2)nc(N)[n+]1C,"[-0.421949, 0.345201, -0.384754, 0.476169, -0.350346, 0.214961, -0.147023, -0.045086, 0.646294, -0.550569, -0.529622, -0.075977, -0.04172, 0.642717, -0.547128, -0.531364, -0.14466, -0.550797, 0.572969, -0.643082, -0.106987, -0.223074, 0.155341, 0.163135, 0.157668, 0.157592, 0.332578, 0.134034, 0.432045, 0.130094, 0.434166, 0.143784, 0.379465, 0.363616, 0.133653, 0.146632, 0.132026]"
O=C1O[C@H]2C(=C1C)[C@H]1O[C@@]13[C@H]([C@@]1(C)[C@@H](C(C)(C)CC[C@@H]1O)CC3)C2,"[-0.524928, 0.549988, -0.324312, 0.162974, -0.019187, -0.029353, -0.336276, 0.041097, -0.338256, 0.215279, -0.094784, 0.087683, -0.375317, -0.072462, 0.201064, -0.38618, -0.392123, -0.172061, -0.208095, 0.212302, -0.541801, -0.136871, -0.200846, -0.207859, 0.071205, 0.127968, 0.125208, 0.128557, 0.096269, 0.069122, 0.107926, 0.116913, 0.106739, 0.061767, 0.108338, 0.103153, 0.109101, 0.104989, 0.109102, 0.104376, 0.071857, 0.074725, 0.080022, 0.085551, 0.022058, 0.366995, 0.078657, 0.07537, 0.096871, 0.087647, 0.089691, 0.110147]"
C=CCNS(=O)(=O)c1c(C)cc(Cl)nc1Cl,"[-0.338194, -0.050612, 0.047423, -0.546795, 1.175636, -0.574904, -0.553, -0.276779, 0.263499, -0.388424, -0.264701, 0.337637, -0.096625, -0.399865, 0.326417, -0.075745, 0.133599, 0.139428, 0.0991, 0.073297, 0.087689, 0.314028, 0.129134, 0.144655, 0.14295, 0.151151]"
C=C1c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21,"[-0.367076, 0.092893, 0.013759, -0.139967, -0.110302, -0.104072, -0.150093, 0.0897, -0.31272, 0.139475, -0.166824, -0.054813, -0.052711, -0.187814, -0.231078, -0.040783, -0.038983, -0.000932, -0.117216, -0.109426, -0.094966, -0.137666, 0.034761, 0.137502, 0.136381, 0.102285, 0.101988, 0.099759, 0.107924, 0.109074, 0.083966, 0.058174, 0.085113, 0.062868, 0.072035, 0.097179, 0.101456, 0.05564, 0.069623, 0.063461, 0.080284, 0.106095, 0.106684, 0.104035, 0.10533]"
ClC1C(=O)N(C(=O)c2ccccc2)CCCC1,"[-0.137837, -0.00772, 0.529304, -0.450994, -0.285925, 0.509497, -0.513644, -0.029658, -0.111749, -0.087159, -0.097397, -0.086366, -0.118772, -0.00999, -0.156578, -0.127321, -0.16064, 0.11287, 0.113224, 0.10898, 0.107355, 0.10724, 0.119785, 0.084345, 0.085356, 0.086549, 0.068935, 0.072843, 0.08066, 0.100777, 0.094029]"
S=C1SC(O)(C(O)C(O)C(O)CO)CN1C,"[-0.475614, 0.179595, -0.100826, 0.258895, -0.558202, 0.126184, -0.531229, 0.125531, -0.550065, 0.146734, -0.568695, 0.040263, -0.561824, -0.133461, 0.015294, -0.220312, 0.39665, 0.079689, 0.374137, 0.059683, 0.392502, 0.047573, 0.385454, 0.056063, 0.061669, 0.385985, 0.110664, 0.106701, 0.113462, 0.113354, 0.124147]"
O=c1[nH]c(N)cc2ncn([C@H]3O[C@H](CO)[C@@H](O)C3)c12,"[-0.589653, 0.501684, -0.42866, 0.455238, -0.706919, -0.432841, 0.229779, -0.454708, 0.126183, -0.07402, 0.301499, -0.340599, 0.070118, 0.054619, -0.543163, 0.216879, -0.557557, -0.313814, -0.145562, 0.337453, 0.354495, 0.345922, 0.157041, 0.12744, 0.062361, 0.06179, 0.057508, 0.078161, 0.370502, 0.0666, 0.359521, 0.124928, 0.127777]"
O=C(c1cccs1)n1cc(C(F)(F)F)ccc1=O,"[-0.447462, 0.540116, -0.137582, -0.084406, -0.116876, -0.149381, 0.128769, -0.194038, 0.087327, -0.234482, 0.774516, -0.255102, -0.247205, -0.255294, -0.000201, -0.244448, 0.519328, -0.538181, 0.141316, 0.135724, 0.158771, 0.131525, 0.13317, 0.154094]"
CC(C)n1nc(C(C)(C)C)cc1SCC(=O)O,"[-0.388049, 0.195432, -0.385722, 0.098984, -0.304103, 0.139776, 0.225158, -0.377416, -0.381177, -0.379437, -0.313204, 0.044976, -0.061632, -0.330392, 0.680846, -0.520745, -0.55238, 0.113837, 0.116671, 0.122537, 0.044909, 0.111092, 0.121788, 0.119208, 0.108903, 0.109329, 0.10801, 0.107848, 0.111018, 0.11001, 0.107513, 0.107835, 0.107272, 0.147926, 0.150919, 0.161602, 0.420858]"
CN=C(N)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1,"[-0.158178, -0.439498, 0.365849, -0.658572, 0.217519, -0.452013, 0.116854, 0.06689, 0.208213, -0.326085, 0.122687, 0.051456, -0.521136, 0.156636, -0.562828, 0.108525, -0.540735, -0.349056, 0.083837, 0.093805, 0.085189, 0.319885, 0.331878, 0.124807, 0.076123, 0.057538, 0.05755, 0.064135, 0.378994, 0.070527, 0.377825, 0.072061, 0.399316]"
S=C(Nc1cnccc1)NC(C(C)(C)C)CO,"[-0.558431, 0.43848, -0.405436, 0.177695, 0.002172, -0.332509, 0.082492, -0.134822, -0.11432, -0.385496, 0.065164, 0.215343, -0.385435, -0.386349, -0.38193, 0.071244, -0.542997, 0.310571, 0.100815, 0.089052, 0.122921, 0.132069, 0.286694, 0.058885, 0.113659, 0.101489, 0.113359, 0.104519, 0.110087, 0.11947, 0.113044, 0.112244, 0.113436, 0.06472, 0.050354, 0.357746]"
CN(C)c1cnccc1NC(=O)C1CCCc2sccc21,"[-0.223334, -0.128292, -0.227046, 0.024263, 0.031239, -0.370275, 0.105164, -0.256091, 0.214342, -0.39563, 0.561089, -0.538508, -0.119808, -0.140287, -0.113154, -0.146369, -0.012225, 0.018078, -0.195749, -0.155321, 0.012051, 0.084366, 0.106928, 0.105029, 0.084391, 0.105035, 0.108135, 0.094135, 0.089454, 0.11754, 0.280928, 0.089977, 0.092204, 0.079504, 0.08224, 0.078154, 0.087701, 0.092089, 0.150838, 0.127213]"
CCC(O)Nc1ncnc2c1cnn2-c1cccc(Cl)c1,"[-0.319758, -0.161002, 0.385986, -0.581859, -0.429336, 0.423523, -0.490664, 0.280604, -0.452307, 0.286316, -0.228837, 0.004989, -0.268411, 0.056602, 0.192562, -0.185787, -0.052546, -0.186207, 0.175487, -0.135304, -0.244143, 0.103019, 0.103661, 0.102701, 0.086832, 0.092464, 0.037522, 0.38754, 0.309465, 0.079786, 0.129, 0.115441, 0.116224, 0.131332, 0.135105]"
COC(=O)C(C)(C)NC(=O)C1Cc2ccccc2S1,"[-0.128103, -0.233819, 0.541302, -0.500115, 0.244507, -0.412635, -0.410785, -0.464878, 0.552697, -0.569569, -0.090342, -0.167474, 0.06627, -0.144956, -0.11492, -0.096039, -0.146078, 0.020991, -0.090266, 0.106226, 0.107791, 0.114707, 0.120553, 0.132098, 0.130588, 0.129109, 0.128251, 0.13168, 0.303307, 0.084912, 0.105391, 0.108242, 0.115377, 0.101374, 0.1066, 0.118005]"
Nc1c(CC(=O)O)nc2c(COc3ccccc3)cccn12,"[-0.659351, 0.20808, 0.082493, -0.296024, 0.705127, -0.561348, -0.543232, -0.503242, 0.221174, -0.008282, 0.047611, -0.241039, 0.26518, -0.246735, -0.067292, -0.142442, -0.077119, -0.221469, -0.143239, -0.162595, -0.014464, -0.040861, 0.31664, 0.31145, 0.136715, 0.14282, 0.422214, 0.078491, 0.080129, 0.121037, 0.103245, 0.099494, 0.104152, 0.129398, 0.118728, 0.125161, 0.109399]"
CCOC(=O)c1cnc2c(C)nn(C)c2c1OCC,"[-0.36377, 0.121716, -0.289278, 0.586209, -0.547133, -0.254729, 0.095571, -0.357895, 0.066365, 0.171013, -0.372682, -0.356538, 0.195662, -0.245584, -0.065224, 0.244794, -0.20322, 0.116968, -0.366736, 0.117541, 0.115558, 0.115817, 0.067142, 0.070046, 0.091419, 0.125667, 0.129608, 0.129233, 0.114562, 0.130674, 0.119554, 0.08062, 0.069012, 0.116834, 0.116606, 0.114598]"
OCC(n1c2ncnc(N)c2nc1)CC(CO)CO,"[-0.549678, 0.074518, 0.090539, -0.115404, 0.259986, -0.459595, 0.2711, -0.505797, 0.43654, -0.636235, -0.05069, -0.410865, 0.141066, -0.218198, -0.063224, 0.091992, -0.557717, 0.093679, -0.555546, 0.335801, 0.057856, 0.069408, 0.067745, 0.080168, 0.352883, 0.350684, 0.119801, 0.09061, 0.089783, 0.061139, 0.046424, 0.069325, 0.380612, 0.044337, 0.068181, 0.37877]"
O=C1N(c2c(=O)c3c(oc2C)c(C)c(O)cc3)C(=O)c2c1cccc2,"[-0.472323, 0.501397, -0.248448, -0.09462, 0.374487, -0.488112, -0.164696, 0.193787, -0.165095, 0.307168, -0.421443, -0.055959, -0.337111, 0.291739, -0.486787, -0.261222, -0.046763, 0.503041, -0.460156, -0.067866, -0.067905, -0.073734, -0.078072, -0.076386, -0.071473, 0.149827, 0.149672, 0.151281, 0.119105, 0.123798, 0.122462, 0.412903, 0.134157, 0.122046, 0.124477, 0.115457, 0.115822, 0.125544]"
Nc1ncnc2c(C3OC(CO)C(O)C3O)nsc12,"[-0.639881, 0.473109, -0.477259, 0.266276, -0.422791, 0.173663, 0.157078, 0.096447, -0.324896, 0.123222, 0.056764, -0.546473, 0.127428, -0.556514, 0.136434, -0.547798, -0.341527, 0.157613, -0.211568, 0.350788, 0.355994, 0.083695, 0.065529, 0.060923, 0.049839, 0.056985, 0.38046, 0.052841, 0.385931, 0.078088, 0.379601]"
CC(C)(C)OC(=O)N1CC2CC3CNCCC3(C1)O2,"[-0.440654, 0.45459, -0.421865, -0.437814, -0.353153, 0.673617, -0.600555, -0.222223, -0.088599, 0.185008, -0.227375, -0.06565, -0.002038, -0.446012, 0.023484, -0.22356, 0.255738, -0.116191, -0.352794, 0.122593, 0.125147, 0.128379, 0.119652, 0.120874, 0.121317, 0.120961, 0.122919, 0.127424, 0.075069, 0.092275, 0.059605, 0.092709, 0.089475, 0.07244, 0.037003, 0.06912, 0.249931, 0.038428, 0.066965, 0.096185, 0.089902, 0.090232, 0.07744]"
Cc1cnc(NS(=O)(=O)c2c(C)ccc(N)c2C)s1,"[-0.354375, 0.035876, -0.047814, -0.441096, 0.337809, -0.538436, 1.191878, -0.539533, -0.551771, -0.234777, 0.149174, -0.388824, -0.148919, -0.17971, 0.232998, -0.671457, 0.069188, -0.366987, -0.017385, 0.133796, 0.12225, 0.122154, 0.118803, 0.342416, 0.114849, 0.121633, 0.130042, 0.119145, 0.121647, 0.325502, 0.315901, 0.114669, 0.131411, 0.129943]"
CCOC(=O)C1=C(O)C(=O)NC(c2ccccc2)=C(OCC)C1,"[-0.366135, 0.122464, -0.291322, 0.607846, -0.533415, -0.156609, 0.154239, -0.449215, 0.485056, -0.567371, -0.360055, 0.01609, 0.047939, -0.116117, -0.087813, -0.101038, -0.092971, -0.146843, 0.155163, -0.270224, 0.11932, -0.361798, -0.205421, 0.114801, 0.116158, 0.116617, 0.068451, 0.066433, 0.39656, 0.316146, 0.112203, 0.105861, 0.104879, 0.106721, 0.112529, 0.051368, 0.045154, 0.111446, 0.111938, 0.115123, 0.120421, 0.10542]"
Cc1noc(C)c1S(=O)(=O)N1C(C)CC2CNCC12,"[-0.396821, 0.295151, -0.302473, -0.074233, 0.367052, -0.428559, -0.377283, 1.17653, -0.593102, -0.582673, -0.382475, 0.19971, -0.39605, -0.202663, -0.018388, -0.023008, -0.45418, -0.05507, 0.103687, 0.152201, 0.1477, 0.146399, 0.160754, 0.16184, 0.164801, 0.035992, 0.118269, 0.104939, 0.123322, 0.0934, 0.095021, 0.068719, 0.05824, 0.078642, 0.243229, 0.065029, 0.081327, 0.045022]"
O=C(O)C1CN(C2CCC(P(=O)(O)O)C2)CCN1,"[-0.56646, 0.662676, -0.551244, -0.001573, -0.068509, -0.245366, 0.125916, -0.173466, -0.110732, -0.245249, 1.345901, -0.847161, -0.69972, -0.690665, -0.169617, -0.058962, -0.000265, -0.445669, 0.436512, 0.065114, 0.076463, 0.069469, 0.032321, 0.083267, 0.084322, 0.07778, 0.08345, 0.115412, 0.45534, 0.45779, 0.088301, 0.08444, 0.073557, 0.078802, 0.059823, 0.054339, 0.263664]"
COCCCCS(=O)(=O)N1CC(c2ccccc2)C(C)(C)C1,"[-0.13686, -0.267748, 0.066072, -0.154663, -0.101389, -0.305906, 1.123679, -0.587838, -0.583674, -0.304074, -0.050239, -0.08949, 0.08845, -0.153341, -0.092307, -0.112931, -0.093046, -0.147637, 0.194175, -0.387735, -0.388416, -0.074273, 0.09972, 0.077502, 0.077338, 0.046966, 0.047574, 0.085778, 0.084101, 0.086625, 0.086322, 0.13648, 0.127009, 0.084763, 0.095741, 0.063383, 0.10488, 0.102947, 0.104029, 0.104492, 0.101761, 0.112095, 0.10139, 0.116317, 0.109605, 0.113953, 0.10877, 0.096169, 0.083484]"
COc1ccc(CN2C(=O)COc3nc(C#N)ccc32)cc1,"[-0.131666, -0.213958, 0.263597, -0.207198, -0.11399, 0.037108, -0.063457, -0.134103, 0.482844, -0.504426, -0.073396, -0.22274, 0.327499, -0.394538, 0.190384, 0.258602, -0.423951, -0.154653, -0.115374, 0.059314, -0.123502, -0.23764, 0.096699, 0.09636, 0.110915, 0.131295, 0.109097, 0.109606, 0.096679, 0.133027, 0.111266, 0.145148, 0.125029, 0.110983, 0.119141]"
CC(C)N(C)C(=O)CN[C@@H](C)[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)C2,"[-0.390568, 0.219967, -0.396371, -0.167444, -0.220264, 0.495249, -0.572485, -0.112116, -0.439621, 0.155659, -0.39784, 0.102487, -0.213211, 0.048332, -0.189177, 0.043779, -0.189816, 0.04549, -0.191802, -0.204948, -0.207536, 0.116771, 0.118066, 0.10902, 0.053665, 0.120669, 0.116214, 0.114521, 0.121695, 0.098687, 0.100336, 0.061832, 0.080231, 0.236662, 0.040056, 0.114081, 0.106616, 0.10897, 0.072541, 0.072865, 0.041543, 0.066493, 0.069524, 0.043368, 0.067495, 0.068039, 0.041906, 0.067808, 0.069443, 0.061687, 0.076736, 0.073536, 0.07116]"
Cn1c(N)c(S(=O)(=O)Nc2cccc(Cl)c2)c(=O)n(C)c1=O,"[-0.218117, -0.156325, 0.467834, -0.627889, -0.524195, 1.226272, -0.54654, -0.605232, -0.532417, 0.289437, -0.19877, -0.053821, -0.208927, 0.177537, -0.155097, -0.288044, 0.519159, -0.507608, -0.183406, -0.201902, 0.579035, -0.557831, 0.118289, 0.147318, 0.119495, 0.366082, 0.351762, 0.337039, 0.12494, 0.111824, 0.125025, 0.13957, 0.117151, 0.121815, 0.126539]"
CCN(CC(C)(C)C(=O)NC(C)C(=O)O)C(C)(C)C,"[-0.361939, 0.021574, -0.244723, -0.070042, 0.095053, -0.373806, -0.377557, 0.520366, -0.556708, -0.437257, 0.082141, -0.376262, 0.643359, -0.551834, -0.547392, 0.340488, -0.405595, -0.415412, -0.409615, 0.10827, 0.101021, 0.105993, 0.054961, 0.056398, 0.059987, 0.06925, 0.115005, 0.109635, 0.120234, 0.111723, 0.107365, 0.108618, 0.288495, 0.101004, 0.130162, 0.123488, 0.122339, 0.422565, 0.110659, 0.117894, 0.112445, 0.111906, 0.110331, 0.112483, 0.111011, 0.110827, 0.111093]"
CC(=O)c1ccc(NC(=O)NCC(F)F)cc1Cl,"[-0.482187, 0.532753, -0.478819, -0.124564, -0.075239, -0.216891, 0.27715, -0.465088, 0.679832, -0.564847, -0.46297, -0.103813, 0.433977, -0.227737, -0.229007, -0.262938, 0.144899, -0.102742, 0.152821, 0.135937, 0.156526, 0.121556, 0.126204, 0.324621, 0.305491, 0.12156, 0.097093, 0.03657, 0.14985]"
NC(Cc1ccccc1)C(=O)NS(=O)(=O)c1ccccc1,"[-0.694922, 0.090132, -0.238095, 0.108495, -0.161645, -0.097553, -0.114065, -0.079762, -0.147815, 0.560655, -0.513829, -0.576159, 1.197531, -0.557568, -0.582072, -0.123465, -0.071733, -0.090869, -0.053911, -0.089902, -0.047559, 0.296818, 0.294852, 0.068735, 0.09658, 0.098347, 0.105487, 0.100084, 0.100712, 0.086975, 0.102671, 0.342287, 0.123621, 0.116514, 0.109817, 0.115905, 0.124706]"
NCCC1c2cccc(F)c2-c2c(Cl)cccc21,"[-0.695498, 0.075267, -0.162693, -0.047644, 0.068874, -0.175806, -0.058687, -0.242017, 0.272172, -0.156212, -0.105459, -0.02698, 0.116139, -0.119084, -0.173221, -0.071444, -0.154341, 0.057949, 0.284682, 0.277475, 0.028162, 0.055768, 0.084565, 0.079578, 0.088409, 0.114995, 0.105724, 0.140104, 0.124396, 0.107141, 0.107685]"
CN(C)C[C@H]1CN(C(=O)Nc2ccccc2)C(=N)O1,"[-0.228768, -0.124734, -0.23096, -0.103098, 0.178622, -0.085959, -0.283672, 0.647472, -0.556262, -0.452096, 0.251494, -0.213176, -0.075665, -0.132617, -0.075216, -0.199959, 0.598137, -0.795799, -0.305485, 0.1014, 0.097886, 0.079129, 0.100401, 0.097789, 0.081065, 0.091555, 0.074858, 0.0653, 0.089362, 0.09348, 0.312303, 0.121117, 0.102307, 0.10462, 0.107386, 0.130228, 0.337555]"
CO[C@H](C(=O)N=c1sccn1C)c1ccccc1,"[-0.129327, -0.250921, 0.018944, 0.571548, -0.52648, -0.501764, 0.296603, 0.030418, -0.262216, -0.039474, -0.0015, -0.215079, 0.046542, -0.129719, -0.09728, -0.105814, -0.09555, -0.140069, 0.080833, 0.1034, 0.085237, 0.075475, 0.171124, 0.131775, 0.113156, 0.125999, 0.117464, 0.108028, 0.103607, 0.101096, 0.105077, 0.108869]"
CCN1CCC(N(C)c2cnn(C)c(=O)c2Cl)C1,"[-0.350492, 0.013738, -0.219422, -0.027011, -0.192763, 0.106515, -0.083748, -0.223713, 0.135951, -0.067561, -0.232159, 0.109008, -0.242805, 0.395821, -0.603475, -0.130565, -0.066971, -0.096233, 0.107293, 0.105939, 0.101624, 0.036078, 0.065761, 0.051219, 0.06159, 0.095862, 0.100851, 0.06109, 0.123233, 0.110342, 0.118574, 0.11935, 0.121622, 0.122753, 0.133696, 0.079195, 0.059815]"
COc1c(C)c(O)c2c(c1O)c(COC(N)=O)c1n2C[C@@H]2[C@H]1N2C,"[-0.135778, -0.239094, 0.033167, -0.078435, -0.346922, 0.156876, -0.479426, 0.015859, -0.133767, 0.155904, -0.464216, -0.083352, 0.078485, -0.319129, 0.782235, -0.750735, -0.638171, 0.054438, -0.063256, -0.042643, -0.005743, -0.031739, -0.208413, -0.209753, 0.093997, 0.104763, 0.089191, 0.110687, 0.130852, 0.111919, 0.38988, 0.387048, 0.074672, 0.079942, 0.360045, 0.359529, 0.088928, 0.095544, 0.090791, 0.094586, 0.084291, 0.10459, 0.102353]"
COc1ccc2c(=O)n(CCCF)ccc2c1OC,"[-0.137053, -0.181322, 0.171715, -0.229141, -0.076413, -0.110946, 0.464231, -0.57179, -0.100824, -0.019716, -0.210143, 0.12196, -0.212147, 0.019045, -0.243819, 0.030601, 0.082874, -0.218642, -0.131319, 0.100515, 0.103011, 0.11348, 0.125767, 0.117208, 0.079091, 0.093758, 0.102551, 0.090955, 0.0582, 0.05267, 0.108449, 0.126025, 0.087287, 0.088546, 0.105337]"
Nc1oc(-c2ccco2)c(-c2ccncc2)c1C(=O)O,"[-0.649794, 0.482023, -0.206347, 0.072842, 0.147119, -0.225302, -0.198952, 0.022486, -0.146207, -0.039031, 0.137143, -0.165046, 0.091998, -0.360132, 0.093005, -0.187922, -0.357104, 0.66924, -0.561595, -0.573855, 0.36325, 0.356795, 0.143551, 0.146987, 0.115348, 0.124476, 0.087233, 0.082781, 0.117445, 0.417566]"
C[C@@H]1C[C@@H]2C=C[C@H](C)[C@H](/C=C/C=C/C(=O)O)[C@H]2[C@H](C)C1,"[-0.361944, 0.075354, -0.19054, 0.012662, -0.148667, -0.153242, 0.067118, -0.361716, -0.041265, -0.026801, -0.159172, 0.032916, -0.338991, 0.668901, -0.563272, -0.558761, -0.061232, 0.049082, -0.360148, -0.190807, 0.099046, 0.09916, 0.102303, 0.04466, 0.077049, 0.074121, 0.056362, 0.090593, 0.094437, 0.056916, 0.106575, 0.112761, 0.102133, 0.065722, 0.097536, 0.114828, 0.10874, 0.132284, 0.415041, 0.061565, 0.047885, 0.10385, 0.101403, 0.098544, 0.070927, 0.076085]"
O=C1OC(NCc2cc(Cl)c3c(c2)OCO3)c2ccccc21,"[-0.509179, 0.572883, -0.32087, 0.287815, -0.469061, -0.027112, 0.081089, -0.232426, 0.064578, -0.084887, 0.077942, 0.176102, -0.263432, -0.248954, 0.231726, -0.239909, -0.003191, -0.121366, -0.056381, -0.097615, -0.060668, -0.116719, 0.062396, 0.261502, 0.090355, 0.08181, 0.122182, 0.140963, 0.072156, 0.077084, 0.116845, 0.10923, 0.111489, 0.113624]"
Cc1cn(-c2ccccc2Cl)nc1C(=O)OCCC(=O)N(C)C,"[-0.353553, 0.072148, -0.16717, 0.158555, 0.075796, -0.143457, -0.089542, -0.069944, -0.145918, 0.093783, -0.092727, -0.287014, -0.046228, 0.571947, -0.529368, -0.271943, 0.091633, -0.287818, 0.500898, -0.573644, -0.084176, -0.229373, -0.223318, 0.117621, 0.119294, 0.120338, 0.14805, 0.132187, 0.114306, 0.115921, 0.132084, 0.079342, 0.07823, 0.116967, 0.118205, 0.118551, 0.097382, 0.104101, 0.09998, 0.119389, 0.098484]"
NC1=NC(O)(c2ccccc2)C(c2ccccc2)=N1,"[-0.649363, 0.602595, -0.676829, 0.376636, -0.560693, 0.008612, -0.126769, -0.092408, -0.107266, -0.09826, -0.11785, 0.189136, 0.025981, -0.094028, -0.105703, -0.066911, -0.101408, -0.093747, -0.478047, 0.358162, 0.35225, 0.392984, 0.101953, 0.101633, 0.10227, 0.104197, 0.108458, 0.108491, 0.110974, 0.103365, 0.111612, 0.109973]"
CC(C)N(Cc1ccccc1N)S(=O)(=O)C(F)F,"[-0.38553, 0.226488, -0.388219, -0.325749, -0.031823, -0.04154, -0.113466, -0.15061, -0.080863, -0.225977, 0.250494, -0.656462, 0.999763, -0.523182, -0.528765, 0.268923, -0.170374, -0.168561, 0.117576, 0.108313, 0.111502, 0.057955, 0.126462, 0.101854, 0.11614, 0.07225, 0.102929, 0.097297, 0.103208, 0.103861, 0.117581, 0.304047, 0.320632, 0.083848]"
O1C(n2c3ncnc(N)c3nc2)(CO)C(O)C(O)C1C,"[-0.339904, 0.278042, -0.170609, 0.263299, -0.453585, 0.271491, -0.504174, 0.440008, -0.636836, -0.052205, -0.402919, 0.146861, 0.007897, -0.50876, 0.086326, -0.535607, 0.148675, -0.561712, 0.206499, -0.405841, 0.081554, 0.351368, 0.35724, 0.133507, 0.062808, 0.095401, 0.357782, 0.068361, 0.34325, 0.06439, 0.382641, 0.059633, 0.117885, 0.123995, 0.123239]"
[S+](O)(c1ccc(C)cc1)c1c2nonc2c([N+]([O-])=O)cc1,"[0.659589, -0.495467, -0.109786, -0.065411, -0.133333, 0.226293, -0.395597, -0.134683, -0.0651, -0.068323, 0.105365, -0.19082, 0.142627, -0.146643, 0.094072, 0.051312, 0.579658, -0.358427, -0.330276, -0.063114, -0.030016, 0.459546, 0.124717, 0.135325, 0.144557, 0.141739, 0.133552, 0.138561, 0.127495, 0.165135, 0.157455]"
Cc1cccc(C=Cc2ccn([C@@H](C)CN)c(=O)c2)c1,"[-0.371371, 0.166519, -0.173304, -0.087758, -0.162782, 0.105423, -0.112384, -0.143926, 0.178439, -0.274029, 0.053844, -0.092428, 0.13365, -0.382296, 0.006421, -0.658549, 0.488807, -0.608914, -0.333855, -0.212109, 0.116813, 0.11606, 0.117647, 0.107709, 0.103526, 0.108265, 0.110505, 0.116478, 0.124214, 0.092015, 0.074593, 0.122253, 0.11175, 0.124216, 0.045086, 0.078942, 0.288754, 0.2794, 0.136577, 0.1058]"
Cc1cccc(Cn2cccc(C(=O)Nc3ncccc3O)c2=O)c1,"[-0.37538, 0.172561, -0.169146, -0.081603, -0.163742, 0.072632, -0.071325, -0.044066, 0.061424, -0.211365, 0.005213, -0.231425, 0.556749, -0.54491, -0.420455, 0.288994, -0.357931, 0.048163, -0.150322, -0.20527, 0.191649, -0.469016, 0.457564, -0.553118, -0.207934, 0.119694, 0.118369, 0.120958, 0.109674, 0.105498, 0.110867, 0.104967, 0.100278, 0.105619, 0.12912, 0.127597, 0.293697, 0.085314, 0.116305, 0.13267, 0.404482, 0.116949]"
CC(=O)c1ccccc1CN(C(C)C)C(F)(F)F,"[-0.475225, 0.523719, -0.480339, -0.100513, -0.108131, -0.110348, -0.071321, -0.139649, 0.081136, -0.05023, -0.395111, 0.236364, -0.400056, -0.383499, 0.853161, -0.268969, -0.244476, -0.272333, 0.142481, 0.153762, 0.145937, 0.108508, 0.108221, 0.107797, 0.103971, 0.100258, 0.079408, 0.052889, 0.117909, 0.115556, 0.121776, 0.114787, 0.118178, 0.11438]"
Cn1cc(C(=O)c2cc(Cl)ccc2O)c(C(F)F)n1,"[-0.257634, 0.237927, -0.058203, -0.179806, 0.458585, -0.457033, -0.129512, -0.147062, 0.127329, -0.140021, -0.115705, -0.228777, 0.300083, -0.487518, 0.04532, 0.417207, -0.227415, -0.227258, -0.320669, 0.126822, 0.141801, 0.127525, 0.135963, 0.135491, 0.129862, 0.13774, 0.404487, 0.050474]"
Nc1ccc2nc(CC(=O)n3cnc4ccccc34)oc2c1,"[-0.677051, 0.326096, -0.250528, -0.123527, 0.086246, -0.459964, 0.420871, -0.367285, 0.577964, -0.48332, -0.160354, 0.177452, -0.4031, 0.143272, -0.146583, -0.104884, -0.091435, -0.182834, 0.100728, -0.235239, 0.20464, -0.344066, 0.331725, 0.339391, 0.123525, 0.125404, 0.16806, 0.16364, 0.124944, 0.128084, 0.107896, 0.111055, 0.116015, 0.153162]"
S(=O)(=O)(c1ccccc1)Cc1nc(C)n(CCO)c1[N+]([O-])=O,"[1.097492, -0.582436, -0.577003, -0.110911, -0.083703, -0.096033, -0.066207, -0.08991, -0.069905, -0.362688, 0.21154, -0.468044, 0.395903, -0.433067, -0.058594, -0.081671, 0.101096, -0.547443, -0.028296, 0.570956, -0.398172, -0.401357, 0.120585, 0.114224, 0.106213, 0.115586, 0.117938, 0.168539, 0.157606, 0.156633, 0.146908, 0.147623, 0.102802, 0.100368, 0.077045, 0.062181, 0.384202]"
Cc1ncoc1C1C(N)CCCN1C(=O)OC(C)(C)C,"[-0.368492, 0.16227, -0.473549, 0.19809, -0.152168, 0.069776, 0.039704, 0.176916, -0.716597, -0.171137, -0.142542, -0.011768, -0.253369, 0.672269, -0.615594, -0.359364, 0.453108, -0.433517, -0.437365, -0.4249, 0.12525, 0.133648, 0.124962, 0.12526, 0.08633, 0.033377, 0.294448, 0.289652, 0.081302, 0.077016, 0.074656, 0.084463, 0.086256, 0.061614, 0.121228, 0.121589, 0.12593, 0.12276, 0.127343, 0.122629, 0.12366, 0.122789, 0.122066]"
S(=O)(=O)(c1sc(Sc2c(N)cccc2)c([N+]([O-])=O)c1)CC,"[1.099578, -0.557185, -0.577886, -0.189821, 0.201591, -0.043618, 0.000236, -0.089686, 0.290245, -0.64621, -0.22574, -0.058129, -0.151673, -0.104628, 0.012876, 0.597813, -0.383278, -0.368078, -0.118979, -0.254716, -0.30378, 0.292621, 0.334108, 0.123782, 0.107623, 0.108597, 0.10865, 0.158746, 0.139306, 0.135289, 0.117728, 0.116896, 0.127723]"
CN1C[C@H]2CC[C@@H](CC1=O)N2C(=O)CCc1cc(=O)[nH]o1,"[-0.228297, -0.121031, -0.086206, 0.107928, -0.176764, -0.177751, 0.149698, -0.320475, 0.514113, -0.581037, -0.24929, 0.516542, -0.559389, -0.249523, -0.18673, 0.305667, -0.4434, 0.544435, -0.552228, -0.299864, -0.127783, 0.098325, 0.119984, 0.106007, 0.097139, 0.07853, 0.070571, 0.092522, 0.089003, 0.090514, 0.094203, 0.05942, 0.11718, 0.12761, 0.113644, 0.118324, 0.123646, 0.123395, 0.189887, 0.31148]"
Clc1c2c(c(O)cc1)C(c1ccccc1)=NCC2,"[-0.13515, 0.058819, 0.06295, -0.149498, 0.305931, -0.461238, -0.243736, -0.109828, 0.228124, 0.047212, -0.126516, -0.097686, -0.109205, -0.097627, -0.130075, -0.388159, 0.022179, -0.189501, 0.396998, 0.132352, 0.126259, 0.105069, 0.100924, 0.100226, 0.102374, 0.105251, 0.076874, 0.07479, 0.098103, 0.093783]"
Nc1ncc(Br)nc1Br,"[-0.645675, 0.37294, -0.34836, 0.029038, 0.172338, -0.121128, -0.297378, 0.109514, -0.085341, 0.342557, 0.353242, 0.118254]"
CC(C)Oc1cc(OC(C)C)c(CN)c(OC(C)C)c1,"[-0.403082, 0.297287, -0.407491, -0.281425, 0.319174, -0.4245, 0.261025, -0.256493, 0.291064, -0.407858, -0.403925, -0.222715, 0.062854, -0.714201, 0.265423, -0.265874, 0.296598, -0.402204, -0.406008, -0.432023, 0.120644, 0.117346, 0.119359, 0.040886, 0.122022, 0.113927, 0.125094, 0.1409, 0.042857, 0.123313, 0.125471, 0.114222, 0.122093, 0.117496, 0.120623, 0.059809, 0.067972, 0.282935, 0.272418, 0.039728, 0.119633, 0.121281, 0.115694, 0.124086, 0.123274, 0.111492, 0.1298]"
CC1CN(CCCNC(C)c2c(O)cc(F)cc2F)CC(C)O1,"[-0.409843, 0.232648, -0.109557, -0.200267, -0.024096, -0.176826, 0.022181, -0.428225, 0.203821, -0.381955, -0.219561, 0.335713, -0.47688, -0.420661, 0.363398, -0.159096, -0.419093, 0.316303, -0.138137, -0.10871, 0.228987, -0.395226, -0.344132, 0.115417, 0.107867, 0.117547, 0.040487, 0.048568, 0.083162, 0.057648, 0.039171, 0.072229, 0.076316, 0.059505, 0.044101, 0.233938, 0.030738, 0.114142, 0.114477, 0.108435, 0.403679, 0.16063, 0.173771, 0.077389, 0.054823, 0.030489, 0.114934, 0.113413, 0.116338]"
O=C(c1cnn(-c2ccc(Cl)cc2)c1)n1ccnc1,"[-0.497017, 0.516689, -0.164981, 0.005094, -0.281813, 0.154224, 0.135224, -0.13415, -0.133628, 0.148985, -0.131763, -0.133794, -0.149328, -0.047144, -0.079803, -0.111772, -0.027591, -0.382449, 0.129222, 0.13128, 0.126155, 0.135774, 0.133318, 0.128558, 0.150851, 0.128381, 0.125295, 0.126184]"
CC(C)=Cc1c(-c2ccccc2)ncn1[C@H](CO)c1cccnc1,"[-0.382697, 0.237784, -0.384337, -0.270122, 0.072521, 0.060199, 0.065041, -0.128871, -0.098437, -0.112706, -0.100619, -0.136171, -0.437069, 0.086473, -0.065932, 0.054003, 0.063037, -0.52858, 0.001502, -0.081274, -0.139707, 0.089894, -0.343367, 0.053338, 0.124016, 0.119188, 0.112003, 0.115271, 0.119758, 0.119897, 0.108405, 0.10403, 0.100026, 0.098943, 0.100785, 0.099806, 0.110921, 0.083872, 0.066046, 0.056175, 0.380021, 0.116198, 0.118647, 0.084502, 0.087588]"
C=C=C(C(=O)OC)[S@](=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"[-0.327015, 0.163437, -0.265108, 0.599355, -0.509002, -0.242766, -0.121512, 0.586171, -0.571351, -0.033941, -0.065687, -0.070879, 0.075551, 0.579153, -0.371157, -0.37603, -0.128269, 0.065647, 0.579528, -0.372796, -0.354457, 0.193066, 0.191415, 0.109869, 0.116261, 0.105082, 0.144063, 0.144959, 0.156414]"
CCc1c(C(=O)O)sc2nc(-c3ccccc3)cn12,"[-0.314616, -0.14127, 0.213771, -0.263766, 0.666876, -0.551308, -0.543562, 0.070314, 0.2227, -0.443434, 0.1443, 0.04489, -0.136318, -0.099592, -0.100996, -0.097859, -0.121689, -0.171563, -0.020938, 0.111239, 0.115601, 0.102927, 0.102511, 0.112557, 0.427487, 0.107085, 0.10657, 0.102361, 0.107474, 0.109502, 0.138747]"
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1C(C)CC1(C)C,"[-0.407657, 0.298339, -0.372564, 0.528751, -0.590698, -0.210842, 0.312602, -0.464763, 0.188499, -0.382074, -0.122072, -0.113755, -0.254346, 0.535874, -0.575526, -0.293101, 0.212176, -0.391582, -0.283617, 0.340561, -0.414965, -0.416941, 0.141937, 0.141313, 0.136803, 0.332085, 0.141515, 0.135209, 0.142749, 0.08867, 0.087374, 0.104998, 0.099294, 0.04618, 0.117938, 0.117331, 0.111488, 0.110315, 0.106881, 0.110072, 0.125553, 0.120978, 0.123523, 0.124488, 0.11101]"
CCCC(=O)O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O,"[-0.327331, -0.055827, -0.286275, 0.636923, -0.54194, -0.318452, 0.134016, -0.094401, -0.218646, -0.016991, -0.221867, 0.232024, -0.56614, -0.04195, 0.134317, -0.569837, 0.134687, -0.552974, 0.09917, 0.099823, 0.102737, 0.067853, 0.07011, 0.114721, 0.124412, 0.073164, 0.090057, 0.062424, 0.050523, 0.065177, 0.095319, 0.091241, 0.049079, 0.372122, 0.050876, 0.039567, 0.385096, 0.059436, 0.377756]"
CC1=CCC=CC1C(=O)Nc1ccc2c(c1)CCC(=O)N2,"[-0.381925, 0.112609, -0.17244, -0.100316, -0.100095, -0.13704, -0.134854, 0.546016, -0.52377, -0.427405, 0.23523, -0.188879, -0.185039, 0.162071, 0.030878, -0.254218, -0.136523, -0.261621, 0.589643, -0.5966, -0.412797, 0.117468, 0.120469, 0.111009, 0.098768, 0.088567, 0.08456, 0.096724, 0.100348, 0.087835, 0.30009, 0.132515, 0.125366, 0.124352, 0.090266, 0.095097, 0.122084, 0.122338, 0.319218]"
CC(C)(C)c1nc(C2CCCO2)sc1C(C)(C)N,"[-0.38108, 0.232114, -0.388249, -0.371197, 0.121706, -0.373924, 0.123163, 0.159283, -0.1762, -0.151353, 0.077267, -0.317413, -0.031793, -0.136391, 0.386898, -0.404771, -0.396642, -0.721743, 0.111145, 0.103972, 0.107562, 0.111078, 0.108053, 0.111968, 0.102314, 0.106259, 0.100267, 0.066506, 0.086688, 0.09569, 0.083954, 0.079001, 0.055997, 0.041276, 0.115496, 0.11593, 0.118654, 0.114633, 0.11889, 0.118734, 0.290489, 0.285765]"
CCC1(CC)CN(C(C)(C)C(=O)O)c2ccccc2N1,"[-0.320825, -0.153982, 0.23186, -0.15889, -0.319956, -0.105226, -0.18918, 0.173105, -0.392086, -0.393034, 0.605952, -0.53623, -0.52577, 0.088892, -0.192601, -0.135786, -0.116584, -0.22098, 0.164362, -0.435573, 0.104294, 0.10162, 0.104579, 0.078465, 0.076998, 0.073241, 0.076904, 0.099578, 0.105414, 0.099788, 0.084462, 0.07406, 0.119624, 0.124687, 0.116237, 0.133441, 0.123557, 0.134752, 0.416419, 0.101545, 0.098492, 0.099089, 0.116375, 0.268913]"
CC(C)CC(NCC(F)(F)F)(C(N)=O)c1ccccc1,"[-0.359319, 0.126149, -0.367103, -0.227127, 0.090353, -0.410531, -0.198217, 0.758891, -0.250145, -0.252376, -0.269842, 0.550136, -0.667968, -0.56794, 0.049182, -0.112769, -0.091319, -0.101069, -0.092523, -0.142255, 0.106718, 0.103418, 0.099041, 0.032983, 0.094442, 0.106585, 0.113426, 0.101216, 0.079737, 0.260015, 0.123435, 0.125503, 0.322792, 0.352522, 0.104511, 0.10269, 0.101255, 0.105142, 0.10036]"
CC(C)[C@@H](O)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C,"[-0.360656, 0.045547, -0.365433, 0.189382, -0.525212, -0.007021, -0.045081, 0.62936, -0.558823, -0.520748, -0.259843, 0.521115, -0.471965, -0.237458, 0.296041, -0.416443, -0.576168, 0.063867, 0.018617, -0.356275, 0.109347, 0.106478, 0.101377, 0.062617, 0.10418, 0.120501, 0.097081, 0.065077, 0.355001, 0.422237, 0.116352, 0.052707, 0.118094, 0.11951, 0.126349, 0.380658, 0.072965, 0.068325, 0.113314, 0.115405, 0.109624]"
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C3CCC3)cc2)cc1,"[-0.488193, 0.640282, -0.534054, -0.431952, 0.27923, -0.191734, -0.051679, -0.148721, 1.176974, -0.593571, -0.572818, -0.561027, 0.255514, -0.206279, -0.134849, 0.05196, 0.002672, -0.165044, -0.127375, -0.165069, -0.129401, -0.201558, -0.04968, -0.202441, 0.154813, 0.15056, 0.150974, 0.314509, 0.139202, 0.12894, 0.3112, 0.118346, 0.103457, 0.059837, 0.072398, 0.075112, 0.070661, 0.068616, 0.074354, 0.071305, 0.104675, 0.125733, 0.122197, 0.131926]"
S(C(=O)NC(=O)NC(=O)c1ccc([N+]([O-])=O)cc1)C,"[-0.12533, 0.524141, -0.460741, -0.516168, 0.737907, -0.498007, -0.51915, 0.571105, -0.472111, -0.02098, -0.09505, -0.101277, 0.058033, 0.581894, -0.383431, -0.386279, -0.102488, -0.102765, -0.328751, 0.333588, 0.324066, 0.133849, 0.1367, 0.136576, 0.131767, 0.151978, 0.151623, 0.1393]"
Cc1ccc(Sc2ncccc2-c2nnc(C3CC3)o2)cc1,"[-0.376289, 0.164307, -0.158929, -0.118827, 0.067029, -0.14905, 0.203518, -0.3362, 0.11349, -0.136976, -0.050746, -0.064659, 0.320753, -0.262239, -0.323608, 0.379535, -0.109152, -0.201593, -0.204805, -0.237621, -0.115731, -0.156727, 0.118882, 0.1194, 0.116464, 0.108464, 0.107227, 0.093469, 0.127904, 0.128416, 0.126207, 0.122025, 0.122769, 0.123129, 0.122207, 0.104141, 0.113812]"
O=c1n([C@@H]2[C@@H](OC)[C@H](CO)[C@@H](O)C2)cc(C)c(=O)[nH]1,"[-0.584677, 0.633585, -0.157645, 0.070228, 0.118069, -0.271494, -0.130138, -0.177847, 0.101199, -0.541405, 0.245152, -0.570293, -0.267228, 0.003529, -0.076782, -0.343843, 0.538707, -0.544629, -0.481928, 0.09584, 0.050983, 0.105716, 0.086832, 0.081904, 0.086855, 0.048849, 0.057646, 0.373897, 0.050729, 0.369392, 0.113166, 0.0997, 0.104525, 0.122736, 0.121876, 0.121837, 0.344955]"
CCC(C)C(Oc1nc(OC)cc(OC)n1)C(=O)O,"[-0.320026, -0.110086, 0.030857, -0.360812, 0.036283, -0.267327, 0.602268, -0.577634, 0.48627, -0.209464, -0.121726, -0.481285, 0.488837, -0.209712, -0.123928, -0.579078, 0.627702, -0.53488, -0.531249, 0.098389, 0.096841, 0.099721, 0.069688, 0.068825, 0.075179, 0.117026, 0.112197, 0.107103, 0.08726, 0.101753, 0.103787, 0.106383, 0.173309, 0.104397, 0.103043, 0.107515, 0.422571]"
Cc1nnc2n1N=CC1=CC(c3ccc(Cl)cc3)CN=C1S2,"[-0.412973, 0.312903, -0.313321, -0.277605, 0.146887, 0.038157, -0.227477, 0.081749, -0.044294, -0.048942, -0.040052, 0.063612, -0.126368, -0.154538, 0.152732, -0.143117, -0.152098, -0.129041, -0.010281, -0.328515, 0.201735, -0.037253, 0.158011, 0.143144, 0.144017, 0.109694, 0.119839, 0.093286, 0.113528, 0.134237, 0.133187, 0.116598, 0.094638, 0.087924]"
Cc1cc(C)c(-n2nc(C)c(CN)c2C)c(Cl)c1,"[-0.37411, 0.190916, -0.234234, 0.137088, -0.366512, 0.004956, 0.079977, -0.399157, 0.203297, -0.373928, -0.195297, 0.07499, -0.697144, 0.131151, -0.383536, 0.097103, -0.098947, -0.233115, 0.123004, 0.123582, 0.120506, 0.115679, 0.124446, 0.123679, 0.124435, 0.121321, 0.13119, 0.120863, 0.06309, 0.0667, 0.282786, 0.277787, 0.122358, 0.132515, 0.130001, 0.13256]"
C#CCN(CCC(=O)O)c1ccccc1Br,"[-0.370175, 0.015811, 0.000461, -0.216388, -0.013092, -0.308547, 0.711395, -0.563927, -0.564039, 0.127829, -0.157076, -0.089084, -0.086727, -0.134001, 0.04995, -0.131442, 0.248857, 0.082064, 0.103732, 0.08479, 0.056931, 0.130627, 0.13389, 0.419794, 0.124649, 0.108601, 0.112855, 0.122262]"
O=C(c1ccc2c(c1)OCO2)n1sc(=O)c2ccccc12,"[-0.474011, 0.518846, -0.059007, -0.12313, -0.188875, 0.163981, 0.166844, -0.223162, -0.24786, 0.218535, -0.248617, -0.2007, 0.015492, 0.363483, -0.41697, -0.118007, -0.060422, -0.117702, -0.041899, -0.178725, 0.200842, 0.119343, 0.142132, 0.150308, 0.079595, 0.079752, 0.118581, 0.115359, 0.111608, 0.134387]"
O=C(O)C=C(COc1ccccc1)c1cc(F)ccc1F,"[-0.568459, 0.707741, -0.541558, -0.301016, 0.118863, 0.013859, -0.240603, 0.264391, -0.217692, -0.073516, -0.145385, -0.06381, -0.245207, -0.028855, -0.238334, 0.286237, -0.165023, -0.203682, -0.189418, 0.237231, -0.156287, 0.427955, 0.156714, 0.081998, 0.082239, 0.130817, 0.105185, 0.104262, 0.102545, 0.120837, 0.148552, 0.146135, 0.143283]"
s1c(NC2(C(F)(F)F)N=C(C)C(C(=O)OCC)=C2O)ncc1,"[0.063352, 0.325461, -0.416624, 0.098796, 0.696153, -0.209792, -0.230405, -0.242698, -0.477431, 0.400088, -0.410595, -0.314682, 0.606356, -0.539358, -0.280237, 0.120369, -0.364043, 0.293006, -0.385009, -0.430534, 0.039667, -0.257528, 0.309528, 0.146726, 0.138984, 0.146103, 0.067552, 0.063944, 0.115554, 0.117428, 0.115469, 0.417868, 0.113548, 0.162984]"
O=c1oc2ccccc2c(Cl)c1CN1CCCC1,"[-0.512416, 0.565868, -0.253731, 0.263161, -0.205121, -0.052687, -0.116379, -0.100839, -0.078442, 0.128297, -0.052272, -0.142855, -0.04223, -0.192377, -0.026567, -0.135539, -0.132459, -0.035877, 0.143419, 0.112948, 0.114399, 0.107705, 0.053302, 0.092994, 0.043665, 0.064953, 0.072084, 0.073097, 0.072137, 0.074401, 0.060469, 0.036895]"
Cn1ccc(-c2c(CCN)c(C(F)(F)F)nn2C)c1,"[-0.233473, 0.115748, -0.11137, -0.243132, -0.02791, 0.03626, -0.033235, -0.169441, 0.072629, -0.682198, -0.119973, 0.777086, -0.25223, -0.259188, -0.24948, -0.326227, 0.192225, -0.238751, -0.159262, 0.116567, 0.111119, 0.126857, 0.125512, 0.120986, 0.090774, 0.090576, 0.063519, 0.028934, 0.278805, 0.273037, 0.118631, 0.118696, 0.139603, 0.108304]"
N#CC1(C#N)C(c2ccccc2)C=CC12OCCCO2,"[-0.412872, 0.289674, -0.021654, 0.289216, -0.404486, -0.032375, 0.058087, -0.145811, -0.083945, -0.095978, -0.085636, -0.135213, -0.07187, -0.250183, 0.425293, -0.330686, 0.081811, -0.222373, 0.081698, -0.328984, 0.103849, 0.111323, 0.105537, 0.103926, 0.106725, 0.101924, 0.129049, 0.146545, 0.087374, 0.054838, 0.101689, 0.105598, 0.050992, 0.086916]"
S[P@](Oc1ccccc1)(=Nn1cnnc1)C,"[-0.276685, 0.976401, -0.384915, 0.283856, -0.202743, -0.062945, -0.108236, -0.054271, -0.201768, -0.669516, 0.203165, -0.001394, -0.229024, -0.230314, 0.004857, -0.575353, 0.213552, 0.122921, 0.099187, 0.099896, 0.099005, 0.118786, 0.113787, 0.118408, 0.195817, 0.16837, 0.179156]"
s1c([N+]([O-])=O)c(SC(C(=O)NCc2ccccc2)C)cc1,"[0.154499, -0.073743, 0.595223, -0.362665, -0.347731, 0.015012, -0.082503, -0.052363, 0.533651, -0.530052, -0.43061, -0.005706, 0.073068, -0.141011, -0.093072, -0.111344, -0.094443, -0.159433, -0.356079, -0.144458, -0.154577, 0.107267, 0.291708, 0.094187, 0.079476, 0.109729, 0.103015, 0.104506, 0.102364, 0.104845, 0.11906, 0.120559, 0.117689, 0.145795, 0.168138]"
CNC(=O)c1ncc(OC(C)(C)C)cc1OC1CC1,"[-0.163331, -0.377111, 0.529243, -0.578333, -0.013295, -0.293776, -0.088102, 0.272157, -0.286505, 0.433947, -0.435322, -0.438246, -0.423152, -0.315265, 0.222115, -0.223717, 0.164153, -0.272839, -0.261749, 0.090277, 0.093569, 0.109193, 0.307716, 0.095468, 0.119047, 0.128183, 0.13075, 0.132964, 0.129174, 0.117816, 0.120689, 0.122453, 0.12176, 0.147375, 0.074032, 0.124515, 0.129605, 0.121008, 0.133535]"
S=C1N(/C=C(/C(=O)OCC)C(=O)c2ccccc2)CCN1,"[-0.530984, 0.364059, -0.067341, 0.103521, -0.297447, 0.57836, -0.549186, -0.275723, 0.124215, -0.362086, 0.425883, -0.471003, -0.031677, -0.109031, -0.092602, -0.08489, -0.097984, -0.091542, -0.036956, 0.013798, -0.336643, 0.105798, 0.066813, 0.067186, 0.111055, 0.114886, 0.115044, 0.105545, 0.107464, 0.105782, 0.107676, 0.110518, 0.098055, 0.112713, 0.086467, 0.081628, 0.328625]"
CC1CC(NC(=O)C(C(C)C)n2nnc(-c3ccccc3)n2)C1,"[-0.36202, 0.099641, -0.248704, 0.197498, -0.443763, 0.524279, -0.573893, -0.090071, 0.097891, -0.365286, -0.373039, 0.255272, -0.102371, -0.307713, 0.255596, 0.01701, -0.113844, -0.098835, -0.089689, -0.096772, -0.116839, -0.350032, -0.241685, 0.102585, 0.101932, 0.102267, 0.04826, 0.089491, 0.093406, 0.060211, 0.304128, 0.127585, 0.06781, 0.112207, 0.119493, 0.112733, 0.098822, 0.102821, 0.122487, 0.112189, 0.116886, 0.11268, 0.116494, 0.113525, 0.09193, 0.097428]"
Cc1ccc(S(=O)(=O)N2CC(C)(C)NCC2(C)C)cc1,"[-0.379589, 0.182212, -0.154481, -0.080352, -0.118126, 1.097648, -0.569161, -0.56087, -0.340491, -0.086779, 0.323027, -0.419189, -0.404775, -0.466897, -0.052539, 0.311542, -0.423035, -0.414377, -0.069393, -0.157119, 0.122555, 0.120675, 0.125438, 0.119448, 0.121557, 0.065764, 0.098718, 0.118971, 0.115465, 0.109712, 0.108713, 0.117526, 0.118084, 0.251476, 0.08448, 0.053884, 0.10826, 0.107019, 0.125016, 0.123201, 0.11317, 0.120437, 0.114211, 0.118964]"
Cc1cc(C)c(C(=O)OCC(=O)NC(C)(C#N)C(C)C)c(C)c1,"[-0.378584, 0.191891, -0.246741, 0.174807, -0.38477, -0.212647, 0.594794, -0.514504, -0.255, -0.065309, 0.553457, -0.527464, -0.480917, 0.265666, -0.414682, 0.258673, -0.442382, 0.056297, -0.356175, -0.366959, 0.169254, -0.376751, -0.241981, 0.120649, 0.121207, 0.123383, 0.116248, 0.126383, 0.124771, 0.122981, 0.106093, 0.116012, 0.287692, 0.14254, 0.135236, 0.129186, 0.068942, 0.122693, 0.102559, 0.112137, 0.111319, 0.120852, 0.113185, 0.107607, 0.123045, 0.127738, 0.117567]"
CCC[C@@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(O)[C@@H]1O,"[-0.326686, -0.072051, -0.161387, 0.101725, -0.361755, -0.183415, 0.002858, -0.065625, -0.226519, -0.017495, -0.134997, -0.15871, 0.051444, 0.295275, -0.423652, -0.570252, 0.118793, -0.543494, 0.09704, 0.094206, 0.097436, 0.059384, 0.054694, 0.069691, 0.065851, 0.044719, 0.10049, 0.10238, 0.100741, 0.077609, 0.077749, 0.053031, 0.056089, 0.041449, 0.07321, 0.069148, 0.088956, 0.076082, 0.035813, 0.112634, 0.119705, 0.119926, 0.37403, 0.044412, 0.369467]"
Cc1ccc(N)c(S(=O)(=O)CC(N)C(=O)O)c1,"[-0.369161, 0.12122, -0.103338, -0.220205, 0.31755, -0.65526, -0.246875, 1.097138, -0.595157, -0.58545, -0.348321, 0.096074, -0.692492, 0.627747, -0.560523, -0.535629, -0.132011, 0.113926, 0.1161, 0.119226, 0.111108, 0.127686, 0.323627, 0.327732, 0.148752, 0.142517, 0.093799, 0.302429, 0.308875, 0.425546, 0.123372]"
COC(=O)C1=C(Cn2ccnc2)N(C)C(=O)NC1c1ccccc1,"[-0.123349, -0.251648, 0.58172, -0.522686, -0.278092, 0.167323, -0.095386, 0.010528, -0.140396, -0.048586, -0.403263, 0.090709, -0.132649, -0.215715, 0.626589, -0.608295, -0.467094, 0.15108, 0.030671, -0.131432, -0.090136, -0.102255, -0.089204, -0.140134, 0.109662, 0.105349, 0.108521, 0.10882, 0.114488, 0.134473, 0.119052, 0.1062, 0.102969, 0.105085, 0.137053, 0.333017, 0.064962, 0.108544, 0.103932, 0.104882, 0.104337, 0.110353]"
Cc1c(C#N)c2ccccc2n1CC(=O)N1CCCC(N(C)C)CC1,"[-0.396563, 0.211502, -0.171623, 0.310794, -0.477991, 0.001096, -0.123865, -0.111388, -0.094826, -0.182279, 0.103037, -0.055978, -0.146457, 0.464354, -0.546611, -0.155605, -0.031112, -0.141678, -0.170074, 0.11014, -0.170414, -0.229867, -0.221962, -0.216253, -0.005312, 0.143656, 0.141421, 0.145117, 0.117352, 0.103309, 0.106381, 0.119448, 0.120948, 0.123718, 0.057368, 0.068165, 0.084883, 0.071793, 0.057678, 0.081103, 0.043027, 0.073599, 0.098346, 0.096033, 0.075164, 0.102011, 0.084939, 0.082263, 0.090579, 0.084565, 0.076067]"
CC(=O)c1cc(Br)cc2c1OCC(C)C(=O)N2,"[-0.477092, 0.544691, -0.469206, -0.107076, -0.168105, 0.113915, -0.128903, -0.226823, 0.14449, 0.135228, -0.22818, 0.04926, -0.089655, -0.341783, 0.544355, -0.543555, -0.413367, 0.143471, 0.154323, 0.148662, 0.134003, 0.14166, 0.092998, 0.074565, 0.110111, 0.117852, 0.113902, 0.114537, 0.315722]"
CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)N1C,"[-0.377103, 0.173626, -0.262716, 0.22999, -0.311765, 0.551381, -0.517409, 0.076455, -0.531673, 0.041736, -0.145549, -0.085659, -0.104978, -0.09076, -0.13798, -0.278494, 0.309303, -0.410562, -0.409945, -0.251361, -0.216817, 0.115403, 0.112221, 0.110418, 0.029515, 0.093226, 0.105921, 0.050548, 0.10051, 0.374592, 0.103063, 0.102591, 0.103822, 0.103497, 0.10463, 0.092023, 0.104538, 0.110748, 0.111248, 0.109944, 0.11049, 0.113543, 0.120183, 0.073275, 0.093497, 0.100833]"
O=C(CC1Sc2ccc(Cl)cc2NC1=O)Nc1nc[nH]n1,"[-0.511741, 0.601229, -0.292421, -0.088065, -0.066498, -0.045047, -0.091093, -0.179926, 0.17068, -0.136, -0.260556, 0.217853, -0.407539, 0.549775, -0.535872, -0.447368, 0.470717, -0.476991, 0.15551, -0.114889, -0.41113, 0.127967, 0.142027, 0.121686, 0.126392, 0.133309, 0.149956, 0.326182, 0.326664, 0.126204, 0.318984]"
O=C(O)CSn1cnc2ccc(Cl)cc2c1=O,"[-0.569245, 0.71272, -0.543229, -0.329978, 0.099458, -0.186239, 0.22405, -0.418243, 0.226089, -0.136987, -0.120997, 0.151563, -0.124229, -0.143425, -0.104637, 0.495767, -0.506927, 0.427199, 0.169522, 0.170835, 0.099121, 0.135686, 0.133239, 0.13889]"
S1C(c2ncccc2O)=NC(C(=O)N(O)Cc2ccccc2)C1,"[-0.105782, 0.206784, 0.072343, -0.330746, 0.056626, -0.108082, -0.197642, 0.264932, -0.462303, -0.365487, 0.069046, 0.464593, -0.491752, -0.028298, -0.430596, -0.098545, 0.072869, -0.145155, -0.095012, -0.103296, -0.093291, -0.151034, -0.174839, 0.088393, 0.1237, 0.136975, 0.402362, 0.089912, 0.371604, 0.107808, 0.09207, 0.107744, 0.106224, 0.103747, 0.104911, 0.108078, 0.116343, 0.1148]"
Cc1ccc(N2CCC3(CCN3c3ncccn3)C2)nn1,"[-0.397184, 0.236597, -0.131708, -0.191989, 0.279027, -0.140974, -0.003901, -0.218609, 0.251374, -0.232645, -0.01269, -0.2224, 0.47829, -0.465596, 0.161363, -0.262685, 0.151945, -0.440414, -0.104796, -0.278116, -0.239049, 0.126186, 0.123159, 0.123235, 0.128727, 0.122615, 0.06087, 0.068916, 0.097931, 0.095036, 0.1057, 0.102846, 0.07824, 0.07877, 0.089259, 0.126146, 0.092807, 0.082682, 0.081036]"
S(=O)(=O)(c1cnc(-n2nc(C(F)F)cc2-c2ccccc2)cc1)C,"[1.146968, -0.592188, -0.593175, -0.163285, 0.119685, -0.347255, 0.307772, 0.064967, -0.311009, 0.059573, 0.419437, -0.227675, -0.222554, -0.280567, 0.109937, 0.03006, -0.127351, -0.089018, -0.092562, -0.085961, -0.127292, -0.18221, -0.003895, -0.528348, 0.114896, 0.05202, 0.16263, 0.114026, 0.108401, 0.107925, 0.110855, 0.113761, 0.145349, 0.132592, 0.181575, 0.191017, 0.180898]"
Brc1c(O)ccc(CCNC(=O)C(=O)N)c1,"[-0.107209, -0.001468, 0.27996, -0.489405, -0.237304, -0.130728, 0.090281, -0.200103, 0.038292, -0.380422, 0.419723, -0.532232, 0.505517, -0.556644, -0.663754, -0.178191, 0.404736, 0.133057, 0.112585, 0.093895, 0.097069, 0.074501, 0.08076, 0.310471, 0.344269, 0.36529, 0.127057]"
NS(=O)(=O)c1c(Cl)sc(Cl)c1Br,"[-0.771656, 1.257893, -0.595095, -0.581978, -0.214621, 0.065701, 0.007225, 0.139887, 0.000157, -0.017119, 0.027495, -0.039159, 0.360994, 0.360277]"
C[C@@H]1CN(c2ccc(Nc3c(CO)cnc4ccccc34)cc2)CCN1,"[-0.398281, 0.187681, -0.077994, -0.168118, 0.177717, -0.183575, -0.173724, 0.192674, -0.406424, 0.187633, -0.117373, 0.097546, -0.542994, 0.088464, -0.417041, 0.212247, -0.158129, -0.088454, -0.09995, -0.127554, -0.062078, -0.16054, -0.191361, -0.048999, -0.005246, -0.4776, 0.105537, 0.111206, 0.110635, 0.042049, 0.057383, 0.082777, 0.120269, 0.119441, 0.279125, 0.076329, 0.047418, 0.339646, 0.088335, 0.117525, 0.108982, 0.105286, 0.10246, 0.120039, 0.113032, 0.05701, 0.082826, 0.072005, 0.046585, 0.255572]"
CC(C)C1(c2nc3c([nH]2)CC(C)(C)CNC3=O)CC1,"[-0.365087, 0.095033, -0.359213, 0.030705, 0.289565, -0.44423, -0.043751, 0.156036, -0.335406, -0.238183, 0.210199, -0.390984, -0.39024, -0.045526, -0.414255, 0.535766, -0.59592, -0.25174, -0.235697, 0.102893, 0.094989, 0.106911, 0.054638, 0.107969, 0.105299, 0.104185, 0.319336, 0.105211, 0.103383, 0.108369, 0.107283, 0.112987, 0.110517, 0.110511, 0.107231, 0.08573, 0.067219, 0.311471, 0.114957, 0.113102, 0.117153, 0.121585]"
CCOc1cc(Cl)c(N(C)C)c(N)c1OCC,"[-0.365482, 0.121444, -0.219777, 0.179374, -0.356698, 0.10147, -0.113322, -0.030334, -0.105809, -0.225915, -0.226981, 0.160027, -0.625427, -0.000188, -0.242037, 0.115744, -0.36992, 0.112832, 0.115473, 0.117546, 0.060947, 0.063194, 0.128155, 0.088555, 0.075364, 0.106047, 0.074308, 0.106216, 0.094632, 0.310233, 0.313273, 0.053374, 0.047774, 0.116848, 0.110995, 0.108069]"
CN1C2CCC1CC(C(=O)O)(N1CCCNCC1)C2,"[-0.223741, -0.190204, 0.137744, -0.189107, -0.186708, 0.135763, -0.249049, 0.10378, 0.611137, -0.564493, -0.539206, -0.238045, -0.031606, -0.1634, 0.02468, -0.449014, 0.001277, -0.038364, -0.240446, 0.097072, 0.081727, 0.099669, 0.057191, 0.071122, 0.080228, 0.070771, 0.078334, 0.053483, 0.079709, 0.093474, 0.410411, 0.072621, 0.052233, 0.075571, 0.070903, 0.059496, 0.028628, 0.239208, 0.071744, 0.058253, 0.056586, 0.052155, 0.085188, 0.093224]"
Cc1cc(C2NC(=O)CC2C(=O)O)c(Br)o1,"[-0.407844, 0.298409, -0.316638, -0.097476, 0.170145, -0.436778, 0.58996, -0.591354, -0.275343, -0.167449, 0.656617, -0.524702, -0.54304, 0.130069, -0.051043, -0.186631, 0.138045, 0.143708, 0.139099, 0.162532, 0.055717, 0.323658, 0.137884, 0.136318, 0.100159, 0.415979]"
CCC(C)c1cccc2ncc(Br)n12,"[-0.321417, -0.101715, 0.008132, -0.362355, 0.171654, -0.216808, -0.06635, -0.20381, 0.300116, -0.446816, -0.043424, 0.038884, -0.058656, -0.051342, 0.102818, 0.102741, 0.101157, 0.070405, 0.069487, 0.058415, 0.113307, 0.112327, 0.10447, 0.125954, 0.115543, 0.142746, 0.134538]"
NCCOCCS(=O)(=O)c1ccc(Cl)s1,"[-0.698254, 0.028147, 0.035798, -0.292144, 0.08604, -0.344215, 1.1044, -0.581099, -0.567147, -0.217883, -0.066643, -0.174568, 0.066417, -0.037924, 0.134475, 0.29007, 0.285084, 0.039101, 0.06872, 0.070156, 0.05035, 0.052174, 0.059881, 0.149223, 0.159219, 0.1477, 0.152922]"
C=Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,"[-0.333349, 0.043405, -0.026807, 0.380639, -0.22052, -0.060571, 0.03611, -0.292474, 0.04404, -0.068086, -0.516804, 0.26988, -0.182839, 0.532616, -0.558447, -0.484643, 0.631014, -0.600014, -0.125037, -0.196767, 0.153368, 0.16317, 0.098522, 0.073378, 0.095438, 0.083519, 0.055633, 0.082851, 0.053156, 0.083299, 0.07792, 0.346861, 0.117656, 0.114456, 0.129429]"
CC1OCCN(C(=O)OC(C)(C)C)C1CC(=O)O,"[-0.411296, 0.190746, -0.317841, 0.045531, -0.067726, -0.267123, 0.677012, -0.586718, -0.348509, 0.454021, -0.426326, -0.438466, -0.439766, 0.076135, -0.33735, 0.705531, -0.583662, -0.535595, 0.122044, 0.128921, 0.109791, 0.05761, 0.053063, 0.068807, 0.073737, 0.100121, 0.122215, 0.122526, 0.121661, 0.129573, 0.122881, 0.123576, 0.122655, 0.129874, 0.126923, 0.072176, 0.146323, 0.12978, 0.427145]"
CC1=CC(=O)CC2C1(C)CCC(C)C2(C)CC/C(C)=C/C(=O)O,"[-0.387147, 0.193706, -0.346541, 0.509694, -0.523631, -0.292399, -0.047453, 0.11254, -0.386105, -0.178518, -0.148566, 0.034455, -0.353641, 0.1234, -0.393293, -0.156466, -0.199143, 0.274521, -0.390671, -0.397207, 0.696587, -0.582665, -0.569489, 0.131099, 0.118691, 0.131416, 0.135687, 0.109129, 0.106926, 0.06353, 0.114795, 0.111277, 0.116889, 0.077628, 0.081539, 0.064745, 0.077884, 0.046732, 0.102863, 0.105347, 0.104808, 0.110013, 0.108207, 0.115405, 0.074908, 0.073874, 0.088699, 0.084046, 0.138473, 0.13754, 0.118435, 0.139398, 0.418047]"
Cn1cc2cc1C1NC(CO1)COC(C)(C)OC2,"[-0.220874, 0.049018, -0.163283, -0.049912, -0.261915, -0.003345, 0.279209, -0.461984, 0.1025, 0.004248, -0.339862, 0.019538, -0.333648, 0.536177, -0.471551, -0.466862, -0.36092, 0.063533, 0.112138, 0.120511, 0.10067, 0.119513, 0.119632, 0.04743, 0.257012, 0.064491, 0.060667, 0.062359, 0.056793, 0.04458, 0.128234, 0.131985, 0.125359, 0.134366, 0.127953, 0.136367, 0.06926, 0.060614]"
N#Cc1nnn(Cc2ccccc2Cl)c1C1CCCO1,"[-0.427168, 0.287327, 0.006252, -0.215625, -0.117483, 0.111435, -0.100439, 0.016967, -0.126149, -0.095438, -0.076201, -0.158757, 0.105192, -0.10075, 0.028954, 0.165167, -0.184199, -0.151674, 0.071335, -0.300674, 0.112113, 0.117208, 0.118121, 0.110172, 0.11493, 0.132015, 0.069941, 0.095373, 0.100058, 0.08521, 0.091622, 0.050375, 0.064789]"
Cc1nccn1C1CCCN(C(=O)c2cc3ccccc3n2CC#N)C1,"[-0.419829, 0.337262, -0.479525, -0.04768, -0.143766, -0.068475, 0.104948, -0.182813, -0.13791, -0.032757, -0.137998, 0.438122, -0.551131, 0.012525, -0.253064, 0.028302, -0.129042, -0.125231, -0.088727, -0.186134, 0.109257, -0.050743, -0.058448, 0.30875, -0.444453, -0.080022, 0.131335, 0.133338, 0.151554, 0.115694, 0.1231, 0.069965, 0.092027, 0.086062, 0.093728, 0.083761, 0.080807, 0.068854, 0.143568, 0.114069, 0.10522, 0.104932, 0.116595, 0.145187, 0.131479, 0.082762, 0.104543]"
O=c1[nH]cnc2c(I)n[nH]c12,"[-0.557592, 0.511805, -0.356469, 0.25649, -0.395998, 0.117627, 0.036426, -0.020414, -0.232689, -0.074611, -0.044087, 0.335237, 0.100658, 0.323618]"
CNC(=O)c1sc2ccccc2c1CC1CCCN1C(=O)C(C)C,"[-0.155813, -0.373536, 0.543426, -0.540067, -0.171206, -0.00324, 0.016918, -0.140123, -0.098239, -0.10355, -0.124598, 0.009533, 0.050515, -0.217445, 0.14776, -0.177851, -0.130552, -0.011945, -0.194275, 0.472172, -0.584602, 0.012549, -0.356152, -0.355232, 0.114125, 0.095632, 0.096224, 0.303317, 0.118654, 0.106774, 0.104668, 0.114442, 0.097725, 0.101952, 0.048311, 0.083298, 0.086902, 0.0736, 0.08184, 0.068198, 0.058566, 0.077665, 0.112693, 0.109218, 0.101434, 0.103486, 0.112536, 0.114291]"
CC(C)(C#N)CCN1CCCN(CCC(C)(C)C#N)CC1,"[-0.386378, 0.203873, -0.384366, 0.278868, -0.469813, -0.213336, -0.04469, -0.207847, -0.019997, -0.172796, -0.02897, -0.215445, -0.034449, -0.204765, 0.201924, -0.383855, -0.387332, 0.281082, -0.471357, -0.038239, -0.039498, 0.122435, 0.126469, 0.124349, 0.128398, 0.125521, 0.123797, 0.091189, 0.09015, 0.067666, 0.067297, 0.072537, 0.03148, 0.073713, 0.079682, 0.056653, 0.070307, 0.046285, 0.069501, 0.091614, 0.092367, 0.127893, 0.124201, 0.122559, 0.12228, 0.127206, 0.125075, 0.048098, 0.065899, 0.057859, 0.064908]"
CNc1nsc(C(=O)c2ccc(F)cc2)c1N,"[-0.166383, -0.365003, 0.282655, -0.416475, 0.117867, -0.270984, 0.428218, -0.480041, -0.041093, -0.085508, -0.225858, 0.306399, -0.16619, -0.224027, -0.081909, 0.210715, -0.581423, 0.102739, 0.087053, 0.108508, 0.27719, 0.118215, 0.145663, 0.144474, 0.118161, 0.325919, 0.331121]"
CCSC1=NC(C)(C)C=C(/C=C/c2ccc(Cl)cc2Cl)N1,"[-0.323004, -0.061863, -0.177449, 0.353818, -0.477656, 0.375839, -0.399291, -0.401739, -0.310469, 0.226692, -0.157821, -0.116778, 0.035091, -0.096498, -0.171116, 0.172051, -0.128949, -0.22383, 0.126344, -0.105355, -0.400027, 0.10243, 0.111939, 0.108908, 0.095269, 0.107575, 0.113947, 0.11248, 0.112864, 0.113826, 0.112559, 0.115282, 0.12213, 0.11932, 0.108692, 0.118429, 0.135061, 0.147587, 0.303711]"
S=C(NC12CC3CC(C1)CC(C2)C3)NCC1OCCC1,"[-0.564218, 0.440427, -0.434272, 0.293612, -0.242802, 0.055961, -0.197013, 0.050177, -0.240465, -0.191981, 0.049618, -0.241845, -0.198575, -0.370281, -0.050758, 0.180662, -0.336794, 0.07901, -0.15302, -0.190982, 0.293832, 0.083491, 0.08353, 0.046806, 0.070515, 0.071255, 0.048165, 0.081758, 0.080332, 0.077329, 0.069424, 0.049498, 0.082143, 0.081497, 0.071423, 0.070981, 0.29033, 0.072157, 0.084234, 0.038413, 0.043217, 0.05023, 0.076846, 0.081615, 0.08061, 0.083911]"
Cn1ccnc1C1(O)COC2(CCN(C(=O)c3cccs3)CC2)C1,"[-0.231008, 0.05826, -0.150384, -0.052928, -0.435759, 0.151173, 0.282784, -0.567238, -0.014529, -0.3305, 0.314399, -0.233881, -0.009606, -0.168229, 0.488049, -0.576338, -0.099017, -0.143969, -0.117413, -0.193232, 0.097018, 4.4e-05, -0.246148, -0.303768, 0.121361, 0.108345, 0.122555, 0.130397, 0.115813, 0.381447, 0.078533, 0.070178, 0.093959, 0.11118, 0.076032, 0.065377, 0.132996, 0.127957, 0.152676, 0.090834, 0.067062, 0.102159, 0.102769, 0.110267, 0.120326]"
NC1=C(C(=O)O)C(=O)C(Nc2c(O)cccc2C(=O)O)=CC1=O,"[-0.513975, 0.270072, -0.3741, 0.67787, -0.596156, -0.528251, 0.384115, -0.452526, 0.197829, -0.328791, 0.069473, 0.252178, -0.461759, -0.179268, -0.066051, -0.122197, -0.110426, 0.654274, -0.544024, -0.538459, -0.370563, 0.400415, -0.470411, 0.350381, 0.344027, 0.416948, 0.310692, 0.384707, 0.137159, 0.117852, 0.121394, 0.424415, 0.143156]"
O=C(O)Cn1nc(C2CC2)c2c(C3CC3)ccnc12,"[-0.530576, 0.678099, -0.554469, -0.195686, 0.054003, -0.330767, 0.169689, -0.054767, -0.219722, -0.226087, -0.165431, 0.139985, -0.045749, -0.235316, -0.224094, -0.236263, 0.118936, -0.402471, 0.245432, 0.423826, 0.144184, 0.139376, 0.094814, 0.115718, 0.111154, 0.115365, 0.11375, 0.096031, 0.112011, 0.115503, 0.11479, 0.111228, 0.122583, 0.084922]"
CCOC(=O)N1CCC(Nc2nnnn2C)CC1,"[-0.363232, 0.128443, -0.321214, 0.654842, -0.613054, -0.232531, -0.014134, -0.208239, 0.173909, -0.435167, 0.371117, -0.389163, -0.089494, -0.193921, 0.071424, -0.229835, -0.219383, -0.002602, 0.114061, 0.115522, 0.112455, 0.063221, 0.063652, 0.090684, 0.066723, 0.092113, 0.096299, 0.063022, 0.293939, 0.124369, 0.122145, 0.141643, 0.092122, 0.097064, 0.068827, 0.094375]"
Cc1nonc1N(C)S(=O)(=O)c1ccccc1,"[-0.375572, 0.175904, -0.250071, 0.066195, -0.26588, 0.209112, -0.278107, -0.193415, 1.121798, -0.546044, -0.553879, -0.114329, -0.069639, -0.087266, -0.058557, -0.087299, -0.075737, 0.14749, 0.141844, 0.139999, 0.122008, 0.120122, 0.103922, 0.125071, 0.119946, 0.115606, 0.119437, 0.127343]"
O=C(O)C(O)C(Cc1ccccc1)c1ccccc1,"[-0.528043, 0.610496, -0.522889, 0.078842, -0.540904, -0.064928, -0.20635, 0.113452, -0.152326, -0.097757, -0.117033, -0.091256, -0.148597, 0.070214, -0.135788, -0.092053, -0.107281, -0.085736, -0.153315, 0.40073, 0.091697, 0.380127, 0.075801, 0.099369, 0.090217, 0.106805, 0.10092, 0.100788, 0.098207, 0.101257, 0.105791, 0.104394, 0.103905, 0.103203, 0.108041]"
F[C@@H]1[C@H](O)[C@]2(C)[C@H]([C@H]3[C@@H](c4c(cc(O)cc4)CC3)[C@@H](OC)C2)C1,"[-0.216372, 0.186514, 0.125318, -0.546316, 0.099842, -0.388865, -0.046077, -0.01148, -0.089546, 0.002598, 0.085422, -0.327627, 0.320709, -0.522399, -0.248341, -0.122627, -0.154153, -0.151466, 0.187771, -0.248831, -0.135558, -0.249562, -0.249892, 0.035385, 0.058118, 0.369797, 0.109617, 0.11987, 0.11364, 0.061767, 0.054519, 0.065529, 0.122627, 0.402917, 0.126872, 0.102786, 0.083627, 0.079498, 0.071721, 0.073176, 0.020253, 0.081023, 0.099627, 0.078644, 0.092782, 0.082703, 0.102799, 0.09164]"
Fc1cc(COn2c3c([n+]([O-])c(C)c2=O)cccc3)ccc1,"[-0.164132, 0.309148, -0.269414, 0.105454, -0.013342, -0.149931, -0.008528, 0.109233, 0.014423, 0.309042, -0.445214, 0.030371, -0.372807, 0.379501, -0.500581, -0.118904, -0.106301, -0.050935, -0.173568, -0.177837, -0.054024, -0.237855, 0.146365, 0.091532, 0.086903, 0.136446, 0.142098, 0.13667, 0.129455, 0.115313, 0.112538, 0.124929, 0.113072, 0.108888, 0.141993]"
O=C(O)Cc1scnc1-c1ccc(Cl)s1,"[-0.55985, 0.708244, -0.548139, -0.293823, -0.012912, 0.058087, 0.025215, -0.339053, 0.119078, -0.01837, -0.139962, -0.184927, 0.049173, -0.066258, 0.067719, 0.422906, 0.151468, 0.133879, 0.143661, 0.134633, 0.14923]"
CC(=O)c1snc2c(Br)ncnc12,"[-0.479649, 0.535804, -0.444003, -0.190904, 0.337132, -0.343821, 0.087677, 0.255092, -0.063262, -0.36057, 0.271133, -0.350603, 0.190023, 0.15505, 0.151901, 0.15042, 0.09858]"
CC(C)c1ccc2c(c1)CC(N)(C(=O)O)CS2,"[-0.36121, 0.091197, -0.36114, 0.071146, -0.160026, -0.135948, 0.004541, 0.074452, -0.188366, -0.219716, 0.187972, -0.700517, 0.616725, -0.531659, -0.536624, -0.229825, -0.096382, 0.103874, 0.102996, 0.103048, 0.049941, 0.104294, 0.103319, 0.10521, 0.106709, 0.112529, 0.108389, 0.104954, 0.105659, 0.296681, 0.297656, 0.42523, 0.115364, 0.129528]"
NC(=O)c1c(F)c(F)cc(Br)c1F,"[-0.693516, 0.640837, -0.560069, -0.247016, 0.182848, -0.108071, 0.184125, -0.121732, -0.212899, 0.001058, -0.067793, 0.234915, -0.124944, 0.368093, 0.355836, 0.168327]"
P(=O)(c1ccc(Nc2ncnc3n(C=C)cnc23)cc1)(C)C,"[1.046218, -0.777289, -0.208867, -0.067325, -0.204637, 0.255535, -0.344213, 0.368707, -0.438238, 0.265651, -0.457286, 0.263108, -0.060791, 0.073971, -0.385674, 0.146436, -0.391977, -0.045028, -0.192378, -0.04747, -0.595221, -0.595859, 0.103798, 0.120758, 0.304367, 0.082862, 0.112091, 0.159637, 0.152092, 0.122706, 0.116457, 0.117715, 0.157405, 0.167591, 0.173512, 0.171265, 0.173242, 0.157127]"
c1ccc2nn(C3CCC(n4nnc5ccccc45)O3)nc2c1,"[-0.091186, -0.093725, -0.15431, 0.120583, -0.323808, 0.23582, 0.262105, -0.204307, -0.212565, 0.282826, -0.012232, -0.082014, -0.267757, 0.106825, -0.13299, -0.109288, -0.075768, -0.169245, 0.083158, -0.333865, -0.352044, 0.129145, -0.15147, 0.107276, 0.110923, 0.124208, 0.084793, 0.120751, 0.107411, 0.117552, 0.10448, 0.066582, 0.129126, 0.110884, 0.110878, 0.12564, 0.125608]"
CC(C)(N)C1CCN(S(=O)(=O)c2cccs2)CC1,"[-0.403137, 0.35922, -0.424564, -0.750688, -0.042832, -0.173496, -0.006467, -0.305668, 1.129675, -0.57468, -0.565453, -0.210877, -0.093276, -0.114347, -0.166072, 0.155997, -0.004305, -0.173909, 0.11436, 0.113254, 0.111354, 0.107362, 0.10876, 0.114902, 0.277966, 0.291812, 0.055085, 0.089949, 0.081327, 0.08506, 0.061953, 0.139204, 0.135915, 0.161538, 0.064599, 0.081319, 0.081431, 0.087726]"
Cn1c(CN2CCCCC2)c(Br)c(=O)n(C)c1=O,"[-0.221341, -0.116222, 0.189266, -0.09883, -0.182445, -0.028494, -0.142527, -0.121774, -0.142006, -0.028595, -0.192848, -0.06764, 0.485116, -0.523803, -0.16954, -0.202727, 0.566769, -0.568124, 0.119537, 0.137986, 0.113539, 0.078033, 0.101433, 0.064145, 0.043927, 0.074449, 0.073888, 0.071243, 0.06473, 0.077655, 0.073724, 0.041338, 0.066788, 0.126945, 0.120618, 0.115784]"
COCC(C)NC(=O)CSc1c(C)c(C)cc(C)c1C,"[-0.136293, -0.234853, -0.01494, 0.177157, -0.381255, -0.434993, 0.575609, -0.601428, -0.282145, -0.064305, -0.065735, 0.073049, -0.376172, 0.09714, -0.369685, -0.211212, 0.098549, -0.363999, 0.05928, -0.368082, 0.099558, 0.081234, 0.080081, 0.056608, 0.060277, 0.040182, 0.112907, 0.116364, 0.10754, 0.302392, 0.155429, 0.115426, 0.118465, 0.116676, 0.116213, 0.116745, 0.118226, 0.116739, 0.10453, 0.116415, 0.115727, 0.11468, 0.106226, 0.12098, 0.114691]"
O=C1N(C)N=C(/C=C/c2cc3c(cc2)OCO3)CC1,"[-0.547209, 0.49545, 0.029883, -0.244551, -0.309269, 0.216222, -0.189753, -0.117485, 0.093648, -0.251301, 0.160626, 0.154962, -0.19786, -0.152851, -0.255158, 0.222663, -0.257615, -0.176353, -0.249898, 0.120701, 0.120456, 0.111417, 0.114858, 0.104382, 0.141009, 0.137298, 0.111748, 0.075975, 0.076108, 0.104851, 0.105191, 0.124816, 0.127039]"
Cc1nnc(S(=O)(=O)Cc2ccccc2Oc2ccccc2)s1,"[-0.398007, 0.247326, -0.240858, -0.168607, -0.046666, 1.095632, -0.57235, -0.566023, -0.325072, 0.022573, -0.118987, -0.114362, -0.066627, -0.199389, 0.211781, -0.238882, 0.266814, -0.215944, -0.073154, -0.13649, -0.066482, -0.233667, 0.102071, 0.152097, 0.153121, 0.15849, 0.155953, 0.159765, 0.122796, 0.111364, 0.111634, 0.134636, 0.135207, 0.106759, 0.102536, 0.107391, 0.123621]"
CCOC(=O)c1coc2cc(CN(C)C)c(O)c(Cl)c12,"[-0.364791, 0.122199, -0.302265, 0.591075, -0.525952, -0.183595, 0.079759, -0.145446, 0.18688, -0.226597, 0.00591, -0.050299, -0.125289, -0.224723, -0.232664, 0.193657, -0.46984, -0.019436, -0.068886, -0.056012, 0.114633, 0.116411, 0.113894, 0.064411, 0.065243, 0.127225, 0.136412, 0.065051, 0.085696, 0.076149, 0.098912, 0.094411, 0.076485, 0.096507, 0.099715, 0.385161]"
c1ccc2c(c1)nnn2COCn1nnc2ccccc12,"[-0.110053, -0.07623, -0.168275, 0.080942, 0.102741, -0.128546, -0.254162, -0.102664, 0.014218, 0.122261, -0.294378, 0.120308, 0.015892, -0.105591, -0.253918, 0.105976, -0.131384, -0.108051, -0.073649, -0.166842, 0.080223, 0.111896, 0.111743, 0.12586, 0.129252, 0.100968, 0.086281, 0.085266, 0.105996, 0.129138, 0.111959, 0.108858, 0.123965]"
CC(C)(C)c1nnc2sc(C3COc4ccccc4O3)nn12,"[-0.381634, 0.213117, -0.382523, -0.37774, 0.194623, -0.272418, -0.302437, 0.158343, 0.074191, 0.116731, 0.108899, -0.018524, -0.221904, 0.137867, -0.194448, -0.107212, -0.109583, -0.186514, 0.140594, -0.251053, -0.218521, 0.058986, 0.119319, 0.107351, 0.118246, 0.116334, 0.121042, 0.106077, 0.114303, 0.114501, 0.116562, 0.101692, 0.11357, 0.088394, 0.135491, 0.108169, 0.106308, 0.1338]"
FC(F)C(=O)/C=C1\N(C)c2c(cccc2)C1(C)C,"[-0.221039, 0.350444, -0.228195, 0.352056, -0.498014, -0.425559, 0.210522, -0.003154, -0.217526, 0.109729, -0.034042, -0.121638, -0.129141, -0.093103, -0.193742, 0.151931, -0.378394, -0.37895, 0.055929, 0.128931, 0.121618, 0.126521, 0.118465, 0.116652, 0.109669, 0.11363, 0.123625, 0.119798, 0.1194, 0.125827, 0.120341, 0.122269, 0.12514]"
Cc1ncccc1CN1CC(C)OCC1c1ccccc1,"[-0.398599, 0.264685, -0.398737, 0.089256, -0.159306, -0.076535, -0.015586, -0.061139, -0.192279, -0.11332, 0.228726, -0.404214, -0.321069, 0.021596, 0.03886, 0.052418, -0.144318, -0.08905, -0.108052, -0.090327, -0.135789, 0.123089, 0.127731, 0.114295, 0.080382, 0.11337, 0.10988, 0.083503, 0.054464, 0.06132, 0.092802, 0.033566, 0.112151, 0.118558, 0.112674, 0.057137, 0.084289, 0.04116, 0.100557, 0.097805, 0.097641, 0.098634, 0.097774]"
CCOC(=O)C1C=c2c(=O)n(C)c(=O)n(C)c2=NC1=O,"[-0.365266, 0.124919, -0.281606, 0.609264, -0.520062, -0.270257, 0.05655, -0.187876, 0.508325, -0.502693, -0.184294, -0.207638, 0.57787, -0.519322, -0.127957, -0.208645, 0.390732, -0.525706, 0.585937, -0.508112, 0.11891, 0.119652, 0.117022, 0.067783, 0.075305, 0.163255, 0.136421, 0.120902, 0.129794, 0.12606, 0.125451, 0.122695, 0.13259]"
CCOC(=O)Nc1nc2ccccc2n1CN1CCOCC1,"[-0.369914, 0.126597, -0.312494, 0.744417, -0.590972, -0.53161, 0.43765, -0.496078, 0.149552, -0.15897, -0.114759, -0.106776, -0.178231, 0.087721, -0.153591, 0.06599, -0.220462, -0.072855, 0.042727, -0.309515, 0.056635, -0.073297, 0.120697, 0.115217, 0.118596, 0.07136, 0.067148, 0.343016, 0.123014, 0.104432, 0.106468, 0.115968, 0.084742, 0.085555, 0.069365, 0.079895, 0.050659, 0.068603, 0.047123, 0.072703, 0.076663, 0.05701]"
O=C(CCN1CCOCC1)C(O)C1CCCCC1,"[-0.47098, 0.441409, -0.286417, -0.010559, -0.212324, -0.078306, 0.042867, -0.299426, 0.043474, -0.074897, 0.099759, -0.547422, -0.025673, -0.160611, -0.113877, -0.125712, -0.120594, -0.15087, 0.105347, 0.123676, 0.052904, 0.077019, 0.054723, 0.082073, 0.072967, 0.046682, 0.072238, 0.047831, 0.054016, 0.077443, 0.079166, 0.368431, 0.053153, 0.072242, 0.078081, 0.066251, 0.06606, 0.062713, 0.064966, 0.065113, 0.062326, 0.070134, 0.074603]"
Cc1ccc(C)c(-c2ccc(C(C)(C)N)c(=O)[nH]2)c1,"[-0.373661, 0.156517, -0.163045, -0.154422, 0.115821, -0.373598, -0.038988, 0.237352, -0.269102, -0.03961, -0.146978, 0.385818, -0.42823, -0.405997, -0.739159, 0.51526, -0.586873, -0.374991, -0.193934, 0.118809, 0.116614, 0.118798, 0.108157, 0.108369, 0.121711, 0.114603, 0.120426, 0.130827, 0.105326, 0.108619, 0.120381, 0.108349, 0.111436, 0.114389, 0.123791, 0.292258, 0.292891, 0.328162, 0.113904]"
Nc1cccc(C(Cc2cccs2)C(=O)N2CCCCC2)c1,"[-0.675192, 0.320815, -0.248485, -0.071073, -0.202526, 0.107892, -0.12702, -0.169693, 0.04929, -0.193835, -0.118621, -0.210162, 0.051375, 0.478842, -0.560013, -0.191784, -0.016576, -0.142981, -0.114474, -0.147232, -0.015372, -0.284956, 0.324882, 0.323991, 0.115397, 0.099458, 0.098768, 0.088606, 0.103812, 0.099251, 0.126746, 0.118301, 0.146253, 0.060758, 0.08516, 0.073067, 0.077318, 0.066011, 0.065102, 0.074449, 0.086497, 0.060932, 0.062778, 0.12424]"
Cc1cncc2cccc(N3CCCC3C(=O)O)c12,"[-0.374489, 0.10032, -0.007701, -0.341321, 0.054225, 0.027237, -0.139928, -0.086413, -0.162719, 0.139521, -0.211791, -0.027044, -0.143677, -0.16355, -0.013811, 0.645916, -0.572236, -0.529789, -0.031147, 0.116716, 0.114185, 0.110899, 0.092038, 0.084714, 0.114416, 0.11159, 0.117722, 0.080677, 0.056608, 0.073464, 0.084354, 0.088227, 0.082906, 0.085849, 0.424032]"
O=C(N1NC(C#N)(C#N)C(C#N)=C1N)c1ccccc1,"[-0.48455, 0.498201, -0.111729, -0.309298, 0.222064, 0.234994, -0.351606, 0.2465, -0.369079, -0.29915, 0.299208, -0.454799, 0.405127, -0.592737, -0.047503, -0.097991, -0.090897, -0.073003, -0.094736, -0.101825, 0.283533, 0.360349, 0.358663, 0.111455, 0.116164, 0.108115, 0.115235, 0.119296]"
CC1(C)NC(=O)N(CN2C(=O)NC(C)(C)C2=O)C1=O,"[-0.404303, 0.260603, -0.402134, -0.500012, 0.640744, -0.580091, -0.295335, 0.136851, -0.282162, 0.638919, -0.581196, -0.500279, 0.259386, -0.403574, -0.4034, 0.462191, -0.476382, 0.467069, -0.476977, 0.131883, 0.12924, 0.128498, 0.130233, 0.123855, 0.128984, 0.339383, 0.106572, 0.10866, 0.33937, 0.129043, 0.129612, 0.125461, 0.132071, 0.128367, 0.128851]"
S1C=C(C)n2c(=O)onc2C1(O)c1ccc([N+]([O-])=O)cc1,"[-0.035545, -0.288464, 0.250004, -0.398397, -0.21169, 0.63878, -0.508144, -0.141247, -0.225038, 0.188118, 0.2285, -0.510045, 0.043095, -0.090445, -0.107232, 0.056565, 0.584005, -0.389376, -0.390395, -0.098558, -0.11019, 0.169734, 0.139499, 0.140662, 0.138085, 0.400155, 0.134467, 0.136184, 0.13758, 0.119333]"
N[C@@H]1CCc2cc(O)c(O)cc2[C@H]1c1ccccc1,"[-0.711662, 0.194956, -0.200682, -0.150372, 0.057711, -0.302578, 0.18599, -0.509186, 0.207355, -0.477684, -0.256602, 0.014266, -0.084627, 0.088705, -0.143477, -0.098084, -0.115033, -0.098422, -0.154081, 0.275901, 0.28085, 0.043229, 0.076759, 0.080124, 0.075374, 0.080535, 0.126302, 0.417817, 0.390969, 0.129166, 0.075315, 0.099429, 0.100593, 0.098793, 0.099866, 0.102485]"
Cc1ccc(C(C)n2ncc(Br)c2N)s1,"[-0.363364, 0.098253, -0.201754, -0.152286, -0.040238, 0.142015, -0.37455, 0.029337, -0.300313, -0.055028, -0.147568, -0.086232, 0.265732, -0.653962, -0.018008, 0.124384, 0.12319, 0.134201, 0.132917, 0.127106, 0.072283, 0.12899, 0.11954, 0.123049, 0.133633, 0.310256, 0.328416]"
COc1ccc(C2(C)CNCC(C)O2)cc1OC,"[-0.135263, -0.225405, 0.139234, -0.194229, -0.134361, 0.021563, 0.297483, -0.42491, -0.07769, -0.410893, -0.064674, 0.252072, -0.409292, -0.342334, -0.241527, 0.1435, -0.238352, -0.134759, 0.094981, 0.087567, 0.101021, 0.125304, 0.107973, 0.113011, 0.125959, 0.117474, 0.085529, 0.049813, 0.255916, 0.042359, 0.080986, 0.035744, 0.110982, 0.108489, 0.118144, 0.127841, 0.092373, 0.092441, 0.105931]"
Cn1c(=O)c2sc3c(c2n(Cc2ccccc2F)c1=O)CCCC3,"[-0.203785, -0.176512, 0.499099, -0.530749, -0.263343, 0.064652, 0.022466, -0.03809, 0.136667, -0.155937, -0.05027, -0.039302, -0.111473, -0.113825, -0.071411, -0.225998, 0.243867, -0.152535, 0.565538, -0.563489, -0.142539, -0.120185, -0.117245, -0.151794, 0.118794, 0.125711, 0.114975, 0.117825, 0.090045, 0.106232, 0.110141, 0.110755, 0.138597, 0.07392, 0.087748, 0.077415, 0.075378, 0.076631, 0.078551, 0.098745, 0.094731]"
COc1cc2c(cc1OC)-c1c(c(C(=O)NCCN(C)C)nn1C)C2,"[-0.128282, -0.193692, 0.154875, -0.256534, 0.076738, -0.005941, -0.263057, 0.135937, -0.188405, -0.130629, 0.010117, -0.045009, -0.02734, 0.516429, -0.5579, -0.409232, 0.007964, -0.062327, -0.138908, -0.22406, -0.230539, -0.368497, 0.206185, -0.241644, -0.186523, 0.093989, 0.090202, 0.094605, 0.139339, 0.114992, 0.095682, 0.108768, 0.096609, 0.291122, 0.071119, 0.073659, 0.058736, 0.074508, 0.098016, 0.075589, 0.095914, 0.09633, 0.094757, 0.074703, 0.134515, 0.120287, 0.120389, 0.118311, 0.118133]"
Cc1cccc(C)c1C(N)c1nnc(C(C)(C)CO)o1,"[-0.375955, 0.126987, -0.174157, -0.086465, -0.171138, 0.127553, -0.374964, -0.077938, 0.107283, -0.68353, 0.298603, -0.307519, -0.308334, 0.325247, 0.105054, -0.375678, -0.379499, 0.073313, -0.534506, -0.204939, 0.122669, 0.122499, 0.11704, 0.105577, 0.102738, 0.106814, 0.12391, 0.124554, 0.110499, 0.084233, 0.285503, 0.296562, 0.117824, 0.122815, 0.117539, 0.120152, 0.120996, 0.116399, 0.04598, 0.080506, 0.345772]"
CC(C)(C)NC(=O)C(c1ccco1)N(C(=O)c1csnn1)C1CC1,"[-0.413973, 0.412769, -0.417606, -0.417708, -0.458383, 0.518586, -0.519039, -0.079011, 0.154278, -0.230779, -0.190079, 0.02168, -0.162919, -0.171995, 0.467573, -0.502742, 0.042943, -0.205698, 0.204132, -0.174571, -0.108241, 0.1094, -0.264787, -0.248748, 0.118572, 0.117171, 0.127717, 0.117736, 0.11339, 0.123139, 0.113117, 0.118476, 0.12342, 0.276401, 0.107571, 0.153877, 0.144776, 0.117852, 0.192935, 0.082578, 0.128602, 0.113044, 0.113357, 0.131189]"
Fc1nc(OCC2CCCCC2)c2nc[nH]c2n1,"[-0.165994, 0.621959, -0.565185, 0.422665, -0.210628, 0.030671, -0.005028, -0.152586, -0.123491, -0.128094, -0.119335, -0.159103, -0.076079, -0.395921, 0.192788, -0.322039, 0.35385, -0.557132, 0.074849, 0.073348, 0.065253, 0.072562, 0.070871, 0.067323, 0.06541, 0.066254, 0.063218, 0.063155, 0.066273, 0.074674, 0.070697, 0.117677, 0.34712]"
c1ccc(SCc2cccc(CSc3ccccn3)n2)nc1,"[-0.172422, -0.027905, -0.187313, 0.208739, -0.093001, -0.205313, 0.270542, -0.1987, -0.024632, -0.192281, 0.267458, -0.203845, -0.091236, 0.207323, -0.188723, -0.025144, -0.174825, 0.101648, -0.347299, -0.42761, -0.347136, 0.099389, 0.115907, 0.116118, 0.130233, 0.122789, 0.134933, 0.118211, 0.107933, 0.114712, 0.1242, 0.132804, 0.12958, 0.115776, 0.116434, 0.085978, 0.086679]"
COc1ccc(-c2c(C)nc(N)nc2-c2ccc(OC)cc2O)cc1,"[-0.129321, -0.223422, 0.258663, -0.21826, -0.114077, 0.064284, -0.181677, 0.341117, -0.401508, -0.540117, 0.59956, -0.683839, -0.532271, 0.275176, -0.120623, -0.06997, -0.283698, 0.292268, -0.21558, -0.127471, -0.380272, 0.321483, -0.473205, -0.101535, -0.244979, 0.093585, 0.093, 0.10803, 0.125032, 0.105062, 0.130095, 0.130355, 0.128394, 0.341236, 0.342333, 0.113663, 0.117743, 0.095569, 0.095398, 0.107407, 0.146466, 0.396611, 0.103685, 0.11561]"
NC(=O)C1(CCCc2cnccn2)CCN(Cc2ccccn2)CC1,"[-0.682753, 0.590389, -0.570166, 0.01969, -0.167781, -0.109807, -0.203344, 0.212669, -0.017008, -0.280972, 0.031457, 0.054336, -0.322061, -0.190961, -0.024642, -0.193064, -0.105728, 0.24395, -0.180064, -0.040658, -0.164965, 0.097359, -0.392685, -0.032064, -0.188958, 0.347119, 0.307106, 0.087227, 0.083515, 0.078176, 0.062929, 0.092886, 0.107022, 0.109349, 0.102137, 0.098626, 0.088637, 0.084051, 0.053911, 0.070854, 0.067007, 0.090128, 0.112545, 0.11006, 0.116337, 0.081222, 0.073757, 0.045227, 0.059037, 0.088965]"
COc1cc(OC)c(-c2cnnc(N)c2C(N)=O)c(OC)c1,"[-0.128305, -0.204732, 0.324433, -0.419713, 0.261763, -0.198769, -0.131599, -0.232195, 0.12123, -0.054577, -0.160082, -0.310042, 0.412288, -0.650361, -0.218376, 0.627084, -0.671271, -0.587333, 0.271024, -0.191495, -0.125528, -0.403648, 0.110666, 0.099358, 0.098503, 0.125074, 0.115396, 0.099754, 0.106427, 0.107288, 0.342649, 0.341986, 0.317065, 0.35193, 0.10034, 0.099009, 0.111999, 0.142762]"
O=C(NC(O)C(Cl)(Cl)Cl)N1CCOCC1,"[-0.594578, 0.626727, -0.533519, 0.300982, -0.559025, 0.240402, -0.104632, -0.105077, -0.105213, -0.227485, -0.056654, 0.037517, -0.294141, 0.036094, -0.061985, 0.291693, 0.083468, 0.406787, 0.09098, 0.077459, 0.056069, 0.079769, 0.056107, 0.081432, 0.102781, 0.074042]"
Brc1[n+](CC(=O)c2ccc(Cl)cc2)cccc1,"[0.039677, 0.199329, 0.070176, -0.193443, 0.414248, -0.443215, -0.062431, -0.041562, -0.153194, 0.185466, -0.090201, -0.150374, -0.067252, 0.077799, -0.10835, 0.043927, -0.14277, 0.149748, 0.135113, 0.123721, 0.140948, 0.137302, 0.116019, 0.145775, 0.158086, 0.150463, 0.164995]"
Cc1nc2c(C)c(Cl)ccc2c(N(C)C)c1C#N,"[-0.411834, 0.319615, -0.385365, 0.174325, 0.043481, -0.361003, 0.102461, -0.107608, -0.150251, -0.099655, -0.054105, 0.173493, -0.142022, -0.221591, -0.223501, -0.139287, 0.30362, -0.453759, 0.139657, 0.139508, 0.137017, 0.123422, 0.124123, 0.118352, 0.131062, 0.111632, 0.082442, 0.109703, 0.111362, 0.110247, 0.082837, 0.111621]"
S1(=O)(=O)NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2N1,"[1.350306, -0.567062, -0.558737, -0.584938, 0.565558, -0.524947, -0.130791, -0.364508, 0.104807, -0.139323, 0.227504, -0.31352, 0.108058, 0.036517, -0.539996, 0.123664, -0.539781, 0.099885, -0.538772, 0.273382, -0.532256, 0.370133, 0.12331, 0.069858, 0.072706, 0.066944, 0.076917, 0.38461, 0.072416, 0.395403, 0.080248, 0.378545, 0.35386]"
Cc1cccnc1-n1c(C)nc2ccccc2c1=O,"[-0.369809, 0.066349, -0.09683, -0.140628, 0.092686, -0.371333, 0.261397, -0.235821, 0.447274, -0.43639, -0.492705, 0.241994, -0.169252, -0.061531, -0.11379, -0.070398, -0.141915, 0.50034, -0.523203, 0.124578, 0.123959, 0.136722, 0.121508, 0.122002, 0.089303, 0.143554, 0.146187, 0.148832, 0.122867, 0.110754, 0.112133, 0.111164]"
CN1CCC(C(=O)O)(c2coc(Br)c2)CC1,"[-0.229876, -0.182319, -0.025056, -0.18783, 0.001539, 0.647112, -0.550255, -0.541389, 0.002889, -0.011519, -0.143952, 0.197072, -0.069259, -0.28804, -0.188114, -0.023858, 0.074802, 0.098295, 0.098078, 0.036875, 0.075957, 0.09099, 0.095807, 0.421204, 0.127645, 0.16804, 0.091818, 0.092927, 0.044349, 0.076068]"
COc1ccc(Cl)cc1-n1ccc(C(C)=O)n1,"[-0.129616, -0.185812, 0.182797, -0.205977, -0.135986, 0.143195, -0.130826, -0.210602, 0.058231, 0.181768, -0.075131, -0.245598, 0.0413, 0.500641, -0.467058, -0.479112, -0.284273, 0.114099, 0.102345, 0.102556, 0.130821, 0.130464, 0.141147, 0.135022, 0.146155, 0.147625, 0.144044, 0.147782]"
Clc1c(C)ccc(N2C(SCC)=NCC2=O)c1,"[-0.115863, 0.106842, 0.100473, -0.371102, -0.12484, -0.173886, 0.197939, -0.229742, 0.280131, -0.07622, -0.070098, -0.320263, -0.447269, -0.130006, 0.5362, -0.505273, -0.226594, 0.122171, 0.121727, 0.126214, 0.119191, 0.118632, 0.100067, 0.099479, 0.112768, 0.122206, 0.113409, 0.134089, 0.135035, 0.144583]"
S(c1ncc([N+]([O-])=O)n1C)CCOc1ccc([N+]([O-])=O)cc1,"[-0.076473, 0.368443, -0.43704, 0.097407, -0.06638, 0.579224, -0.428047, -0.44363, -0.321504, 0.018531, -0.158326, 0.059362, -0.2288, 0.296184, -0.202471, -0.092296, 0.014623, 0.585283, -0.40748, -0.410007, -0.076829, -0.228048, 0.116978, 0.082745, 0.082672, 0.322097, 0.140031, 0.123442, 0.073746, 0.069948, 0.14406, 0.132424, 0.133124, 0.137008]"
Cc1nc(-c2cc(C(=O)NC(C)(C(=O)O)C(C)C)co2)cs1,"[-0.393959, 0.270069, -0.392681, 0.144145, 0.168249, -0.240666, -0.130215, 0.546166, -0.530169, -0.454803, 0.154989, -0.400231, 0.624682, -0.550814, -0.545383, 0.062138, -0.350932, -0.362677, 0.025458, -0.127481, -0.254708, 0.035114, 0.148844, 0.140845, 0.141023, 0.161531, 0.285858, 0.123181, 0.132996, 0.120264, 0.42119, 0.060401, 0.10326, 0.113047, 0.112457, 0.110531, 0.113952, 0.113484, 0.130161, 0.170686]"
O=C1N=C(Cl)N=C2C1=NCN2C1OC(CO)C(O)C1O,"[-0.467814, 0.55488, -0.563968, 0.506236, -0.082353, -0.51354, 0.350868, 0.059069, -0.247537, 0.054113, -0.143529, 0.224764, -0.314275, 0.094885, 0.077277, -0.544265, 0.128397, -0.535232, 0.110059, -0.545799, 0.134453, 0.124698, 0.076237, 0.054449, 0.078817, 0.062166, 0.362502, 0.059185, 0.394572, 0.068584, 0.3821]"
O=C1O[C@@H]2/C=C(/C)[C@]3(O)O[C@](C)(C[C@@H](OC(=O)C(=C)C)[C@H]2C1=C)CC3,"[-0.529571, 0.570377, -0.309442, 0.201893, -0.229256, 0.0265, -0.35721, 0.483989, -0.604128, -0.378211, 0.36826, -0.426207, -0.303664, 0.210768, -0.31282, 0.569958, -0.522623, 0.053712, -0.308391, -0.36153, -0.142082, -0.013295, -0.265231, -0.210382, -0.241852, 0.058197, 0.118196, 0.115531, 0.114876, 0.11812, 0.395684, 0.122528, 0.126485, 0.120808, 0.098141, 0.114018, 0.05256, 0.147811, 0.146007, 0.123557, 0.122424, 0.124572, 0.101525, 0.147033, 0.146533, 0.104075, 0.094778, 0.098087, 0.118889]"
O=c1c2c([nH]c3c1cccc3)c1c(nc2)n(-c2ccccc2)nc1,"[-0.511463, 0.404378, -0.204483, 0.247751, -0.315658, 0.223939, -0.125589, -0.072461, -0.117541, -0.050491, -0.210421, -0.173895, 0.257854, -0.374331, 0.137588, 0.065483, 0.163877, -0.17635, -0.077819, -0.114485, -0.080473, -0.175038, -0.25953, -0.014702, 0.315078, 0.116913, 0.109602, 0.108837, 0.12781, 0.097823, 0.111104, 0.109373, 0.104711, 0.109956, 0.114133, 0.12852]"
CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCCC4)c(c23)S1,"[-0.351079, 0.041413, -0.073471, 0.00129, 0.067019, -0.291898, 0.667945, -0.5548, -0.580884, 0.409936, -0.498549, -0.068099, -0.227282, 0.21665, -0.119872, 0.025486, -0.176695, -0.01992, -0.13929, -0.142257, -0.019564, -0.062543, 0.098394, -0.096323, 0.116498, 0.12089, 0.126317, 0.084891, 0.106973, 0.097603, 0.121993, 0.41926, 0.147334, 0.073535, 0.054967, 0.073354, 0.07369, 0.07575, 0.071396, 0.05563, 0.07431]"
N#C[C@H](C(=O)C(=NN)[C@@H](C#N)c1ccccc1)c1ccccc1,"[-0.451895, 0.32097, -0.155798, 0.405065, -0.426112, 0.016517, -0.113076, -0.428079, -0.084422, 0.303955, -0.447495, 0.06833, -0.133062, -0.074334, -0.092224, -0.077806, -0.139752, 0.077333, -0.139351, -0.080948, -0.088332, -0.075882, -0.133718, 0.135739, 0.295228, 0.315818, 0.140769, 0.098753, 0.103723, 0.105098, 0.106317, 0.112617, 0.1088, 0.105879, 0.103864, 0.104477, 0.113037]"
O=c1[nH]cnc2c(CN[C@H](CO)[C@H](O)CO)c[nH]c12,"[-0.591987, 0.493246, -0.367744, 0.239244, -0.41645, 0.133499, -0.076691, 0.009992, -0.448353, 0.047412, 0.069966, -0.522861, 0.154246, -0.581894, 0.045536, -0.535075, -0.026785, -0.223876, -0.066605, 0.336797, 0.090921, 0.042056, 0.082365, 0.242667, 0.057746, 0.050696, 0.055292, 0.380738, 0.03831, 0.347243, 0.050071, 0.068228, 0.363193, 0.123574, 0.335283]"
Cc1cc(C2C(N)CCN2C(=O)OC(C)(C)C)sn1,"[-0.396471, 0.33727, -0.288149, 0.015122, 0.056361, 0.187218, -0.713041, -0.216109, -0.006401, -0.264179, 0.677126, -0.591438, -0.357289, 0.456142, -0.426254, -0.436597, -0.437419, 0.134345, -0.441049, 0.131554, 0.133734, 0.13354, 0.145209, 0.092389, 0.055104, 0.290253, 0.285257, 0.096889, 0.085409, 0.07047, 0.071925, 0.121113, 0.123308, 0.122437, 0.12895, 0.123224, 0.126901, 0.120743, 0.129287, 0.123114]"
C=C[C@@H](CO)n1ncnc1C(O)(c1ccccc1)c1ccccc1,"[-0.295699, -0.087804, 0.037207, 0.072966, -0.530626, 0.090096, -0.336639, 0.141634, -0.446845, 0.175528, 0.219551, -0.532122, 0.024095, -0.119988, -0.091902, -0.103361, -0.084891, -0.127263, 0.015601, -0.120365, -0.091349, -0.097529, -0.088781, -0.131742, 0.13473, 0.135717, 0.10435, 0.088419, 0.078433, 0.053059, 0.360729, 0.120344, 0.380847, 0.113884, 0.102995, 0.102372, 0.102557, 0.108815, 0.101584, 0.104864, 0.104091, 0.1075, 0.104937]"
Cl[C@@H]1[C@@H](O)[C@@H](CO)O[C@@H]1n1c2nc(F)nc(N)c2nc1,"[-0.13102, -0.0447, 0.154335, -0.523448, 0.085547, 0.066252, -0.552284, -0.320835, 0.258257, -0.138934, 0.283084, -0.563354, 0.623137, -0.170855, -0.589459, 0.46811, -0.624248, -0.073476, -0.390672, 0.13806, 0.120177, 0.083405, 0.391272, 0.054928, 0.084625, 0.04788, 0.364364, 0.073214, 0.353367, 0.351132, 0.122139]"
N=C(N)NCC1(Sc2ccccc2)CCCC1,"[-0.840052, 0.651225, -0.75355, -0.453851, -0.024497, 0.140089, -0.219433, 0.087342, -0.126976, -0.09147, -0.093229, -0.091113, -0.117322, -0.178879, -0.109427, -0.117766, -0.178506, 0.318965, 0.33408, 0.336871, 0.264421, 0.08112, 0.066939, 0.10931, 0.107205, 0.104636, 0.107129, 0.108386, 0.084023, 0.079219, 0.065792, 0.057611, 0.067504, 0.059352, 0.077379, 0.087471]"
CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)CC[C@]3(CN)CC[C@@H]12,"[-0.377791, 0.097184, -0.376125, 0.415482, -0.462103, -0.098171, 0.315777, -0.477452, -0.005378, 0.109856, -0.373258, 0.08902, -0.324895, 0.521499, -0.547418, -0.26381, -0.160123, 0.062578, 0.016457, -0.682567, -0.179342, -0.146412, -0.065938, 0.113499, 0.122623, 0.119848, 0.127507, 0.115868, 0.127608, 0.131442, 0.126658, 0.131036, 0.137574, 0.135139, 0.117038, 0.125124, 0.084438, 0.091052, 0.068263, 0.061973, 0.288413, 0.286541, 0.077092, 0.090846, 0.085057, 0.084344, 0.063949]"
COC(=O)C1CC(Oc2ccccc2I)CN1,"[-0.127375, -0.221007, 0.563057, -0.549162, 0.044716, -0.24641, 0.203107, -0.304348, 0.2257, -0.186525, -0.077908, -0.102942, -0.108, -0.051278, -0.068847, -0.067352, -0.438426, 0.104744, 0.107702, 0.101765, 0.079988, 0.096588, 0.101144, 0.039594, 0.132905, 0.109164, 0.112859, 0.116636, 0.076586, 0.07777, 0.255554]"
CN1CCCCC1CCn1nnc(-c2ccc(C(N)=O)cc2)n1,"[-0.230484, -0.20583, -0.026585, -0.147954, -0.121144, -0.177228, 0.123923, -0.20331, -0.073092, 0.264195, -0.134727, -0.283622, 0.245981, 0.027885, -0.100546, -0.104185, -0.035926, 0.600711, -0.705119, -0.589102, -0.114404, -0.105626, -0.339231, 0.093522, 0.105862, 0.076865, 0.066318, 0.039483, 0.074425, 0.074281, 0.069675, 0.067387, 0.078949, 0.081875, 0.025416, 0.091873, 0.098729, 0.09993, 0.113868, 0.117068, 0.123405, 0.345228, 0.361364, 0.116023, 0.113876]"
O=C(O)C1(c2ccccc2)CCN(Cc2ccccc2)C1,"[-0.550975, 0.639329, -0.536592, -0.023564, 0.069435, -0.150452, -0.091152, -0.111126, -0.095441, -0.135199, -0.178795, -0.022735, -0.186191, -0.075421, 0.085101, -0.138512, -0.098038, -0.111254, -0.097038, -0.15969, -0.067635, 0.421147, 0.102882, 0.104668, 0.103759, 0.105444, 0.103863, 0.095556, 0.092638, 0.047788, 0.069043, 0.059439, 0.083681, 0.10124, 0.100974, 0.101355, 0.10154, 0.104017, 0.065382, 0.071527]"
COC(=O)c1c(I)c(N)nn1C,"[-0.125479, -0.243829, 0.561897, -0.51439, -0.077875, -0.189744, -0.017161, 0.342978, -0.659748, -0.398777, 0.225104, -0.249274, 0.11101, 0.104665, 0.10601, 0.335592, 0.319226, 0.129438, 0.120965, 0.11939]"
CC(C)=CC[C@@]12CCN(C)[C@@H]1Nc1cc(Br)ccc12,"[-0.371973, 0.188126, -0.386608, -0.207407, -0.164504, 0.073831, -0.202092, -0.019904, -0.218112, -0.229754, 0.197891, -0.456346, 0.216382, -0.265767, 0.130873, -0.161105, -0.200889, -0.088745, -0.047555, 0.111129, 0.114895, 0.115587, 0.115714, 0.113177, 0.111892, 0.088849, 0.080097, 0.085978, 0.091299, 0.083949, 0.055464, 0.078071, 0.099517, 0.077272, 0.098771, 0.047927, 0.284445, 0.137227, 0.118851, 0.103549]"
CCCN1CCO[C@@H]2c3cc(O)ccc3SC[C@H]12,"[-0.322245, -0.10279, -0.034073, -0.230516, -0.073879, 0.045127, -0.28388, 0.106252, 0.042322, -0.288844, 0.328896, -0.501471, -0.223038, -0.109715, -0.015116, -0.131532, -0.185425, 0.063405, 0.096621, 0.101687, 0.096909, 0.06705, 0.067669, 0.06791, 0.05346, 0.080669, 0.063252, 0.074041, 0.042811, 0.045122, 0.128093, 0.39801, 0.130602, 0.114262, 0.107046, 0.122913, 0.058396]"
CC(C)Cn1c(NC2=NCCC2)cc(=O)n(C)c1=O,"[-0.371564, 0.09788, -0.360445, -0.053995, -0.229856, 0.394038, -0.399772, 0.405617, -0.436685, 0.01813, -0.137507, -0.230241, -0.485021, 0.541535, -0.561759, -0.187725, -0.199928, 0.585356, -0.573836, 0.117544, 0.107443, 0.101888, 0.063452, 0.110072, 0.103343, 0.109512, 0.100994, 0.08542, 0.282857, 0.068001, 0.067527, 0.077557, 0.078279, 0.102945, 0.103004, 0.158179, 0.123849, 0.113627, 0.110286]"
Nc1ccc(Cl)c2c(N3CCCC3C(=O)O)nccc12,"[-0.650695, 0.253225, -0.212869, -0.142838, 0.098385, -0.140244, -0.08914, 0.316783, -0.229265, -0.013936, -0.136892, -0.154142, -0.006874, 0.645748, -0.578504, -0.529693, -0.383408, 0.075524, -0.197465, 0.01613, 0.312362, 0.32557, 0.127545, 0.125715, 0.049401, 0.081121, 0.082398, 0.074702, 0.083971, 0.085408, 0.086197, 0.417568, 0.090071, 0.11814]"
CN(C)c1ncccc1CNC(=O)Cc1ccccc1F,"[-0.216178, -0.151944, -0.218459, 0.27268, -0.390218, 0.097405, -0.171408, -0.080287, -0.045882, -0.001853, -0.423897, 0.5743, -0.589326, -0.283316, 0.008342, -0.132332, -0.123941, -0.075027, -0.229903, 0.251885, -0.149531, 0.107075, 0.101937, 0.080933, 0.093451, 0.106522, 0.100008, 0.08429, 0.119862, 0.115197, 0.078417, 0.067368, 0.309474, 0.118839, 0.131939, 0.111612, 0.104957, 0.108142, 0.138868]"
COc1c2c(c(OC)c3c1OCO3)C(c1ccccc1)=NC(C)C2,"[-0.128137, -0.186008, 0.084063, -0.000879, -0.157945, 0.126201, -0.164176, -0.128175, 0.026002, 0.054958, -0.238072, 0.224574, -0.243441, 0.233768, 0.044745, -0.130508, -0.097613, -0.108708, -0.099979, -0.125103, -0.421787, 0.211193, -0.384398, -0.211173, 0.097298, 0.10285, 0.096786, 0.098654, 0.102277, 0.098302, 0.075251, 0.075316, 0.103656, 0.099371, 0.098001, 0.099636, 0.105253, 0.047963, 0.110081, 0.111114, 0.108, 0.096693, 0.094094]"
CC1CC(C)CN(C(=O)CSc2ccccc2S(C)(=O)=O)C1,"[-0.364229, 0.062287, -0.194312, 0.044302, -0.363857, -0.060949, -0.180658, 0.504235, -0.553694, -0.28422, -0.051319, 0.056591, -0.12305, -0.047957, -0.083181, -0.074628, -0.144704, 1.150518, -0.523939, -0.605317, -0.590319, -0.059001, 0.109111, 0.10721, 0.107027, 0.048222, 0.077435, 0.081323, 0.03637, 0.107717, 0.100132, 0.109048, 0.077016, 0.077294, 0.163301, 0.12125, 0.116993, 0.110322, 0.11657, 0.127708, 0.163683, 0.174032, 0.18907, 0.075531, 0.091038]"
CC[C@](O)(C(=O)O[C@H]1CCN2CC=C(CO)[C@H]12)c1ccccc1,"[-0.311644, -0.167244, 0.187533, -0.537896, 0.527402, -0.50427, -0.312903, 0.18583, -0.218546, -0.02087, -0.239142, -0.023117, -0.183069, -0.020191, 0.087495, -0.539095, 0.026992, 0.037677, -0.122459, -0.102469, -0.109639, -0.098522, -0.129826, 0.101784, 0.103985, 0.104114, 0.089973, 0.087181, 0.375823, 0.054545, 0.09449, 0.104552, 0.075156, 0.054079, 0.063517, 0.068617, 0.125395, 0.054921, 0.073655, 0.370247, 0.062927, 0.110737, 0.102149, 0.100836, 0.102681, 0.106609]"
Cc1cn2cccc(OC(=O)Nc3ccccc3)c2n1,"[-0.379903, 0.259323, -0.243695, 0.071499, -0.039987, -0.140906, -0.224912, 0.196236, -0.283631, 0.723575, -0.533083, -0.451927, 0.255588, -0.210742, -0.079658, -0.129874, -0.073186, -0.206292, 0.182977, -0.503839, 0.124379, 0.123589, 0.130584, 0.144885, 0.119238, 0.129098, 0.146831, 0.330505, 0.122658, 0.10652, 0.104039, 0.104945, 0.12517]"
O=C([C@@H]1CN2CCC1CC2)[C@@]12C[C@H]3C[C@@H](C1)[C@H](C3)C2,"[-0.467203, 0.428245, -0.14749, -0.04757, -0.245407, -0.025012, -0.18063, 0.028, -0.182794, -0.021938, 0.038275, -0.205972, 0.037675, -0.197608, 0.004172, -0.204851, 0.008479, -0.197485, -0.200491, 0.080882, 0.068131, 0.072491, 0.062398, 0.063913, 0.074453, 0.073142, 0.04815, 0.075403, 0.076905, 0.067429, 0.063471, 0.082661, 0.076328, 0.051721, 0.076291, 0.072069, 0.054113, 0.08485, 0.083351, 0.054505, 0.074451, 0.076303, 0.085982, 0.080213]"
CC(=O)Nc1cc(F)c(S(=O)(=O)Nc2cn[nH]c2)c(F)c1Cl,"[-0.491544, 0.647317, -0.516419, -0.418423, 0.278002, -0.327291, 0.352877, -0.123824, -0.357298, 1.229108, -0.558009, -0.585231, -0.526113, 0.149662, -0.118598, -0.269885, -0.086677, -0.146734, 0.286488, -0.120385, -0.098251, -0.053782, 0.160131, 0.150636, 0.163616, 0.294198, 0.176617, 0.31815, 0.13722, 0.310242, 0.1442]"
CCC(C)Oc1ccccc1-c1cnnc(Cl)c1C(N)=O,"[-0.32044, -0.156083, 0.273418, -0.418197, -0.319557, 0.244155, -0.204321, -0.068032, -0.12016, -0.112503, -0.057456, 0.099005, 0.015724, -0.151215, -0.227576, 0.231206, -0.082256, -0.143248, 0.607971, -0.703762, -0.529929, 0.102064, 0.100697, 0.100021, 0.076514, 0.081859, 0.041514, 0.112867, 0.125875, 0.123447, 0.120651, 0.108229, 0.108173, 0.104965, 0.119702, 0.356401, 0.360276]"
Cc1noc(C(C)NCC2CCCC2)c1C(=O)O,"[-0.387576, 0.283175, -0.292618, -0.039655, 0.234304, 0.130468, -0.379322, -0.458907, -0.006545, 0.022844, -0.150418, -0.118007, -0.117611, -0.157301, -0.310544, 0.683717, -0.54939, -0.527672, 0.138169, 0.141359, 0.141684, 0.051697, 0.11817, 0.121671, 0.120596, 0.231284, 0.037732, 0.066143, 0.050217, 0.065024, 0.062861, 0.059495, 0.061148, 0.061587, 0.057824, 0.066839, 0.067526, 0.420031]"
COC(=O)c1cc(C(C)=O)c(=O)[nH]c1C(=O)OC,"[-0.123888, -0.250577, 0.583765, -0.512895, -0.18149, 0.019335, -0.211469, 0.537792, -0.466386, -0.495244, 0.535483, -0.535584, -0.321782, 0.152761, 0.537187, -0.479156, -0.239925, -0.123062, 0.108536, 0.107733, 0.112053, 0.130549, 0.150585, 0.152978, 0.13432, 0.335687, 0.120097, 0.111339, 0.111258]"
CC(C)(C)c1cnn2c1N=CC(C(=O)O)C2(O)C(F)(F)F,"[-0.386274, 0.264178, -0.387779, -0.38473, -0.092005, -0.036849, -0.280001, -0.039474, 0.209528, -0.32726, 0.158336, -0.238927, 0.696274, -0.544393, -0.532677, 0.254288, -0.545568, 0.659667, -0.219212, -0.230335, -0.230753, 0.108321, 0.111463, 0.110312, 0.110886, 0.107312, 0.108562, 0.10952, 0.109097, 0.11485, 0.127483, 0.09905, 0.152191, 0.436904, 0.428015]"
Cc1cc(C)c(C2(CN)CCC(=O)N(C)C2)c(C)c1,"[-0.370106, 0.165589, -0.246704, 0.117633, -0.376871, -0.076593, 0.08053, 0.012967, -0.669849, -0.165794, -0.259464, 0.517571, -0.59772, -0.121774, -0.209716, -0.092257, 0.121672, -0.369365, -0.249323, 0.114073, 0.114846, 0.116174, 0.110081, 0.117414, 0.121008, 0.110333, 0.062821, 0.045914, 0.284789, 0.267107, 0.089743, 0.082275, 0.109088, 0.120015, 0.092552, 0.11503, 0.100895, 0.088979, 0.069811, 0.110172, 0.11277, 0.121777, 0.111906]"
Cc1nn2cnnc2n(Cc2cccc(C(=O)O)c2)c1=O,"[-0.396704, 0.185721, -0.222853, 0.068129, 0.042743, -0.22953, -0.331189, 0.304787, -0.140808, -0.050118, 0.074331, -0.118003, -0.086982, -0.08657, -0.058621, 0.647666, -0.5507, -0.55156, -0.13102, 0.421297, -0.484045, 0.147526, 0.143947, 0.147712, 0.149843, 0.11302, 0.112264, 0.118028, 0.11277, 0.114385, 0.421487, 0.113046]"
O=S(=O)(NC1C(O)C(O)CC1C1CCCCC1)c1ccccc1,"[-0.569669, 1.159271, -0.58671, -0.575529, 0.103982, 0.141623, -0.562108, 0.201686, -0.580088, -0.244043, -0.050829, 0.006295, -0.149085, -0.12191, -0.118914, -0.113545, -0.155511, -0.105047, -0.080513, -0.085955, -0.068695, -0.080725, -0.08045, 0.315101, 0.079432, 0.044672, 0.376505, 0.053014, 0.370832, 0.088464, 0.092261, 0.05353, 0.033474, 0.063526, 0.067147, 0.064226, 0.062801, 0.059683, 0.059801, 0.064593, 0.056007, 0.070925, 0.063586, 0.119203, 0.113395, 0.109053, 0.113101, 0.12214]"
O=C(c1ccc(Oc2ccccc2)o1)N1CCC12CCC2,"[-0.530882, 0.448646, 0.050893, -0.165251, -0.337262, 0.409437, -0.237139, 0.257052, -0.200508, -0.069128, -0.12079, -0.07742, -0.20739, -0.198493, -0.246284, -0.020841, -0.235974, 0.277125, -0.224315, -0.120991, -0.220476, 0.146861, 0.169832, 0.134385, 0.112093, 0.10377, 0.10846, 0.135966, 0.071392, 0.076128, 0.102774, 0.099997, 0.100091, 0.084702, 0.075082, 0.069241, 0.094731, 0.084486]"
Cc1cc2nc(-c3cccnc3)n(C(C)(C)C(=O)O)c2cc1C,"[-0.361559, 0.086222, -0.221337, 0.150468, -0.485596, 0.2842, -0.022564, -0.065321, -0.1397, 0.091562, -0.334464, 0.072242, -0.149695, 0.19671, -0.404545, -0.398568, 0.608562, -0.52191, -0.518964, 0.082173, -0.249022, 0.102289, -0.36385, 0.113436, 0.11827, 0.112206, 0.123138, 0.120622, 0.123324, 0.090948, 0.098338, 0.127323, 0.143207, 0.125944, 0.12394, 0.131873, 0.131205, 0.423241, 0.106319, 0.115358, 0.11892, 0.115057]"
CCOC1CC(NC(c2nc(C)no2)C(C)C)C1(C)C,"[-0.378615, 0.116364, -0.305037, 0.158704, -0.289336, 0.115372, -0.429076, 0.033802, 0.354465, -0.481749, 0.40817, -0.411353, -0.322248, -0.095031, 0.095338, -0.374449, -0.378594, 0.124451, -0.365387, -0.381709, 0.114917, 0.112518, 0.10267, 0.0413, 0.054399, 0.033741, 0.085528, 0.106104, 0.045418, 0.248928, 0.085074, 0.150614, 0.146023, 0.146577, 0.063179, 0.107231, 0.109921, 0.110224, 0.110846, 0.114766, 0.102431, 0.096023, 0.102318, 0.103695, 0.10518, 0.101624, 0.10467]"
N#Cc1ccc(-c2noc(-c3occc3Br)n2)nc1,"[-0.425999, 0.277352, 0.010956, -0.042428, -0.134739, 0.197957, 0.258506, -0.219894, -0.07919, 0.345453, 0.048058, -0.107264, 0.091536, -0.235294, 0.02588, -0.019366, -0.448836, -0.318428, 0.088765, 0.135463, 0.136745, 0.131751, 0.171034, 0.111981]"
CC(C)(C)OC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,"[-0.436057, 0.45511, -0.435072, -0.424378, -0.384262, 0.72441, -0.602821, -0.476956, 0.008031, -0.005122, -0.402778, 0.488502, -0.570772, 0.041958, -0.273859, 0.015713, -0.132849, -0.13091, -0.093803, -0.201412, 0.179321, -0.304989, 0.120888, 0.123107, 0.125991, 0.12668, 0.123312, 0.122082, 0.121175, 0.121307, 0.121012, 0.312842, 0.080323, 0.080406, 0.085553, 0.080366, 0.305008, 0.14464, 0.111764, 0.101205, 0.10152, 0.124455, 0.32936]"
CN1c2ccc(Br)cc2NCC1(C)C,"[-0.211968, -0.181987, 0.088177, -0.177299, -0.183502, 0.107519, -0.167588, -0.262288, 0.162065, -0.380334, -0.055401, 0.279701, -0.411225, -0.411312, 0.110937, 0.10097, 0.089866, 0.114138, 0.124753, 0.132674, 0.275811, 0.062213, 0.086855, 0.119143, 0.116665, 0.117152, 0.116644, 0.116324, 0.121299]"
NCC(C1CCCCN1Cc1ccccc1)C(F)(F)F,"[-0.675269, 0.067495, -0.250368, 0.119561, -0.195706, -0.110307, -0.152414, -0.029923, -0.215953, -0.068818, 0.089264, -0.141104, -0.08926, -0.112511, -0.09184, -0.15663, 0.761783, -0.255923, -0.255436, -0.265289, 0.256612, 0.286204, 0.072295, 0.037536, 0.109647, 0.050016, 0.07549, 0.08324, 0.065987, 0.072851, 0.069991, 0.075538, 0.069752, 0.049734, 0.057263, 0.082955, 0.100314, 0.10361, 0.102048, 0.100704, 0.106861]"
O=C(O)C1C2C=CC3(CN(C4C(=O)Nc5ccccc54)C(=O)C13)O2,"[-0.557042, 0.674213, -0.541755, -0.180746, 0.178584, -0.17435, -0.180413, 0.271301, -0.099838, -0.169351, -0.012855, 0.52061, -0.519296, -0.425897, 0.195028, -0.207833, -0.075637, -0.135373, -0.105759, -0.056628, 0.50398, -0.539982, -0.200446, -0.340529, 0.423561, 0.131181, 0.089412, 0.138274, 0.145069, 0.095258, 0.108641, 0.121218, 0.345848, 0.125485, 0.106778, 0.105852, 0.116788, 0.126646]"
O=C1O[C@@H]2[C@@]3(C)C(=C(C)CC[C@@H]3[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C2)[C@H]1O,"[-0.519409, 0.542267, -0.286834, 0.15892, 0.072321, -0.376956, -0.133679, 0.129769, -0.369474, -0.164607, -0.152673, -0.061628, 0.118441, -0.372074, -0.052795, -0.254411, 0.44711, -0.476885, 0.089851, -0.373839, -0.367848, -0.059594, -0.213944, 0.092942, -0.527576, 0.052353, 0.116943, 0.125835, 0.112599, 0.105964, 0.121058, 0.118871, 0.08954, 0.08608, 0.078098, 0.07656, 0.057358, 0.121375, 0.11638, 0.110218, 0.106251, 0.132472, 0.115671, 0.114553, 0.11066, 0.116396, 0.118007, 0.110067, 0.053947, 0.096091, 0.098892, 0.079546, 0.370822]"
O=c1nc(-c2ccccc2-c2nc(=O)c(F)c[nH]2)[nH]cc1F,"[-0.523173, 0.476729, -0.502041, 0.375594, -0.016018, -0.098177, -0.074867, -0.077371, -0.118578, -0.044203, 0.384087, -0.497474, 0.47757, -0.511425, 0.082435, -0.110718, -0.025587, -0.286219, -0.277632, -0.029461, 0.078956, -0.116644, 0.122926, 0.117683, 0.116222, 0.120919, 0.153937, 0.342109, 0.304776, 0.155644]"
CCN(CC)CCCn1c(=O)oc2ccccc2c1=O,"[-0.353791, 0.021062, -0.211419, 0.025392, -0.36005, -0.04095, -0.176661, -0.001809, -0.250271, 0.678028, -0.548589, -0.27184, 0.274609, -0.204939, -0.041205, -0.120845, -0.05626, -0.177699, 0.505749, -0.498678, 0.103302, 0.106279, 0.105198, 0.062417, 0.033325, 0.051876, 0.055524, 0.105116, 0.099422, 0.104789, 0.042136, 0.070578, 0.083274, 0.095141, 0.090715, 0.099628, 0.146939, 0.11535, 0.116448, 0.122709]"
O=C1NCCN(C(=O)Nc2cccc(C(F)(F)F)c2F)C1CCO,"[-0.577489, 0.528338, -0.410738, 0.007318, -0.04219, -0.245551, 0.622128, -0.563123, -0.448184, 0.14473, -0.146352, -0.094422, -0.08943, -0.245954, 0.784969, -0.255731, -0.256353, -0.243235, 0.200105, -0.128509, 0.017978, -0.204345, 0.129315, -0.559002, 0.31675, 0.06748, 0.102051, 0.070578, 0.087598, 0.305982, 0.140609, 0.119015, 0.123184, 0.093138, 0.087598, 0.100404, 0.047318, 0.044039, 0.369983]"
COC(=O)c1cn(CN(C)Cc2ccc(Br)o2)nn1,"[-0.124271, -0.238486, 0.567641, -0.536818, -0.042107, -0.074997, 0.121608, 0.034498, -0.155026, -0.228799, -0.114105, 0.200754, -0.229655, -0.234087, 0.190118, -0.069223, -0.182525, -0.142149, -0.216867, 0.10369, 0.111943, 0.103945, 0.155803, 0.098334, 0.083847, 0.079568, 0.107342, 0.10716, 0.104226, 0.103395, 0.153382, 0.161861]"
COc1ccc(C(=O)NC2=NCC(=O)C3C(=O)NCCN23)cc1,"[-0.131212, -0.209272, 0.275946, -0.241876, -0.08021, -0.09525, 0.557113, -0.523397, -0.475464, 0.457409, -0.426316, -0.109562, 0.443824, -0.440534, -0.098054, 0.533884, -0.585708, -0.404233, 0.010782, -0.05534, -0.256237, -0.073423, -0.211897, 0.09737, 0.099499, 0.112578, 0.124491, 0.115309, 0.3108, 0.12529, 0.123516, 0.126154, 0.323015, 0.085192, 0.064303, 0.077565, 0.102467, 0.118101, 0.133375]"
CCOC1Oc2ccccc2-c2nc(SC)ncc21,"[-0.369748, 0.122142, -0.32075, 0.329411, -0.290111, 0.265089, -0.222214, -0.054067, -0.135535, -0.076294, -0.112339, 0.261485, -0.417184, 0.346956, -0.052108, -0.341233, -0.392971, 0.131866, -0.152329, 0.109476, 0.111208, 0.117484, 0.056073, 0.057001, 0.043635, 0.13473, 0.105743, 0.109725, 0.109742, 0.153911, 0.135039, 0.136342, 0.099823]"
COc1cc(OC)c2c(C3(CN)CC3)cn(C)c2c1,"[-0.130759, -0.224402, 0.288792, -0.424353, 0.259755, -0.172568, -0.137151, -0.185951, -0.04345, 0.106322, 0.023269, -0.708541, -0.272664, -0.259076, -0.159516, 0.029237, -0.220323, 0.138897, -0.391132, 0.109493, 0.099041, 0.098669, 0.138519, 0.100413, 0.109288, 0.10067, 0.058388, 0.065893, 0.281552, 0.270403, 0.110986, 0.111166, 0.109505, 0.111207, 0.129468, 0.10996, 0.128503, 0.110595, 0.129893]"
CCc1nnc(CNC(=O)C2COc3c(cccc3OC)C2)s1,"[-0.316536, -0.131036, 0.191007, -0.249243, -0.228272, 0.15029, -0.022414, -0.396943, 0.546937, -0.578345, -0.137201, 0.047448, -0.234302, 0.096905, 0.001683, -0.177629, -0.104998, -0.241627, 0.159775, -0.195751, -0.130226, -0.16309, -0.005993, 0.113208, 0.103714, 0.11326, 0.103521, 0.112527, 0.097195, 0.096621, 0.296515, 0.092912, 0.075225, 0.088735, 0.10783, 0.104953, 0.118394, 0.096816, 0.09476, 0.109576, 0.101312, 0.092487]"
c1ccc(-n2nnnc2Cn2ccnc2C2CCOC2)cc1,"[-0.08961, -0.072444, -0.158365, 0.128834, 0.052184, -0.151571, -0.098421, -0.33159, 0.244747, -0.100273, -0.028434, -0.130504, -0.046715, -0.464875, 0.241851, -0.068668, -0.184929, 0.082664, -0.327979, 0.056588, -0.148239, -0.067048, 0.117858, 0.119677, 0.136982, 0.151741, 0.133053, 0.141862, 0.120767, 0.077512, 0.090853, 0.095277, 0.048808, 0.05811, 0.04785, 0.073647, 0.131295, 0.117506]"
Cn1nc(Br)c2c(N3CCc4cncnc4C3)ncnc12,"[-0.239128, 0.15177, -0.324723, 0.151968, -0.041935, -0.237298, 0.374293, -0.163001, -0.021035, -0.189218, -0.011745, 0.08921, -0.381977, 0.247625, -0.404868, 0.234488, -0.093135, -0.461225, 0.283625, -0.448405, 0.268927, 0.124101, 0.133328, 0.13011, 0.077972, 0.079571, 0.105763, 0.09064, 0.103074, 0.083384, 0.111998, 0.092122, 0.083723]"
O=C1c2c(cccc2)OC/C1=C\C#Cc1ccccc1,"[-0.479696, 0.397762, -0.165774, 0.265515, -0.223184, -0.038708, -0.139998, -0.061526, -0.236984, 0.044137, -0.064052, -0.041351, -0.088776, -0.109114, 0.123278, -0.119608, -0.094987, -0.084657, -0.092915, -0.122408, 0.135991, 0.106078, 0.111075, 0.114643, 0.081802, 0.089269, 0.133572, 0.113565, 0.111671, 0.108324, 0.111358, 0.115698]"
Clc1ccc(C2(O)N3C(=NCC3)c3c2c2c(cc3)OCO2)cc1,"[-0.146068, 0.158809, -0.159769, -0.093381, -0.038345, 0.393672, -0.574381, -0.292188, 0.314788, -0.473474, 0.012216, -0.031252, -0.03929, -0.118039, 0.135369, 0.171903, -0.200513, -0.097091, -0.246738, 0.220329, -0.228946, -0.090385, -0.160334, 0.129412, 0.111258, 0.389795, 0.074212, 0.079535, 0.068762, 0.067359, 0.140431, 0.120848, 0.07991, 0.080332, 0.112521, 0.128733]"
COc1c(Cl)c(Cl)nc(Cl)c1C(=O)O,"[-0.132929, -0.212593, 0.25922, -0.061517, -0.036249, 0.273121, -0.070399, -0.382152, 0.305787, -0.069016, -0.239825, 0.687135, -0.528737, -0.531388, 0.092403, 0.120183, 0.098637, 0.428317]"
O(c1c(O)cc2c(c1)[C@@H]1[C@H]([C@H]3[C@@](C)([C@@H](O)[C@@H](CO)C3)CC1)CC2)C,"[-0.220562, 0.116761, 0.212037, -0.490174, -0.27483, 0.054302, 0.011703, -0.269039, -0.023248, -0.026998, -0.039258, 0.082872, -0.37302, 0.182253, -0.555528, -0.074963, 0.108523, -0.560704, -0.198546, -0.18051, -0.14781, -0.151283, -0.155625, -0.124624, 0.395411, 0.128866, 0.108421, 0.055621, 0.062551, 0.058344, 0.108307, 0.105429, 0.105882, 0.019867, 0.373114, 0.062763, 0.035567, 0.064678, 0.362081, 0.077403, 0.075944, 0.070687, 0.070233, 0.074942, 0.073326, 0.075023, 0.073832, 0.076862, 0.080528, 0.096997, 0.097809, 0.107778]"
Cc1ccc(C)c2c1OCCC(CO)(CO)C2=O,"[-0.358923, 0.056834, -0.131863, -0.182904, 0.161785, -0.377358, -0.197871, 0.183018, -0.277594, 0.067918, -0.223324, -0.045848, 0.073409, -0.517908, 0.092683, -0.554861, 0.433765, -0.4512, 0.119647, 0.117367, 0.119296, 0.1095, 0.110173, 0.125337, 0.120305, 0.117147, 0.060989, 0.073683, 0.089653, 0.105984, 0.067743, 0.058496, 0.392084, 0.046444, 0.06654, 0.349852]"
NC(=O)c1cnn(CCOC(=O)CC2CCc3ccccc32)c1N,"[-0.705701, 0.622684, -0.614948, -0.322636, -0.00384, -0.346716, 0.050992, -0.06993, 0.040924, -0.30133, 0.633572, -0.528838, -0.32135, 0.022518, -0.154247, -0.160429, 0.065506, -0.158552, -0.108274, -0.113263, -0.150728, 0.021539, 0.337576, -0.654857, 0.346895, 0.342476, 0.121973, 0.099154, 0.111717, 0.084754, 0.077231, 0.127358, 0.12812, 0.064695, 0.077791, 0.079837, 0.083979, 0.081199, 0.108178, 0.101396, 0.100247, 0.106735, 0.33899, 0.337602]"
O=P(O)(O)C(Oc1ccc(O)cc1)P(=O)(O)O,"[-0.814278, 1.352169, -0.675005, -0.666208, -0.361182, -0.216851, 0.211801, -0.157563, -0.218398, 0.308446, -0.531033, -0.241946, -0.180833, 1.356805, -0.791208, -0.662593, -0.684823, 0.468149, 0.457306, 0.159529, 0.129847, 0.137367, 0.422363, 0.138921, 0.133682, 0.459422, 0.466115]"
O1CCN(c2ccc(C(n3cncc3)C)cc2)CC1,"[-0.307615, 0.045302, -0.071069, -0.155831, 0.184082, -0.207839, -0.113764, -0.004908, 0.130361, -0.006247, 0.085812, -0.42227, -0.051367, -0.145647, -0.38962, -0.121144, -0.210226, -0.07378, 0.048547, 0.074452, 0.053619, 0.069017, 0.09136, 0.11474, 0.105991, 0.067592, 0.10361, 0.113345, 0.129699, 0.119753, 0.119769, 0.122885, 0.10869, 0.108787, 0.087143, 0.06858, 0.05159, 0.0766]"
CN1CN(C/C=C/C(=O)O)C(=O)N[C@@H](Cc2ccccc2)C1=O,"[-0.217275, -0.150397, 0.061983, -0.228444, -0.03547, 0.009667, -0.295985, 0.688478, -0.586463, -0.561994, 0.618843, -0.631149, -0.46908, 0.066814, -0.210965, 0.105662, -0.145253, -0.097192, -0.108103, -0.100715, -0.16048, 0.446097, -0.518077, 0.123625, 0.104708, 0.10805, 0.07501, 0.102719, 0.090167, 0.118173, 0.113365, 0.14541, 0.429552, 0.31489, 0.059191, 0.102882, 0.103368, 0.11354, 0.1032, 0.099618, 0.103114, 0.108917]"
S(=O)(=O)(N[C@H]1[C@@H](O)[C@H](n2cncc2)CCC1)c1c(C)nn(C)c1,"[1.209309, -0.589957, -0.576393, -0.592696, 0.110226, 0.145883, -0.539812, 0.059724, -0.014499, 0.078461, -0.404223, -0.048854, -0.126956, -0.177089, -0.109933, -0.170114, -0.314721, 0.267308, -0.392924, -0.372827, 0.237006, -0.25547, -0.048395, 0.309614, 0.048368, 0.027685, 0.363128, 0.085673, 0.121742, 0.117327, 0.1255, 0.092732, 0.086511, 0.078274, 0.074315, 0.08645, 0.084106, 0.130534, 0.138838, 0.138866, 0.11804, 0.138174, 0.12378, 0.137286]"
CCC(C(N)=O)N(c1cc(Cl)ccc1OC)S(C)(=O)=O,"[-0.327344, -0.125072, 0.022068, 0.58667, -0.681868, -0.577185, -0.361953, 0.082555, -0.204192, 0.137362, -0.138842, -0.131039, -0.213886, 0.17899, -0.186785, -0.138384, 1.228185, -0.519937, -0.573399, -0.581376, 0.108063, 0.109877, 0.101179, 0.087929, 0.071248, 0.09478, 0.352889, 0.319829, 0.145672, 0.133816, 0.129185, 0.101131, 0.11458, 0.100898, 0.190474, 0.180875, 0.183008]"
Cc1nn(-c2ccccc2)cc1C1NC(N)=Nc2nc3ccccc3n21,"[-0.383827, 0.216729, -0.36062, 0.150376, 0.147371, -0.180875, -0.075967, -0.116932, -0.073519, -0.170988, -0.085299, -0.189219, 0.303573, -0.490265, 0.618982, -0.676824, -0.622128, 0.47578, -0.537371, 0.157687, -0.168687, -0.125354, -0.112413, -0.188761, 0.097515, -0.223902, 0.129477, 0.127031, 0.13932, 0.122446, 0.110742, 0.107215, 0.11017, 0.119597, 0.137773, 0.05829, 0.324546, 0.354029, 0.343006, 0.120156, 0.101208, 0.098312, 0.11162]"
CCC(C)C(C(=O)NCCC(=O)O)n1nnc2ccccc2c1=O,"[-0.336699, -0.107952, 0.04581, -0.372145, -0.044891, 0.521127, -0.55842, -0.417053, 0.048164, -0.325495, 0.697193, -0.529424, -0.55981, -0.038424, 0.012567, -0.256552, 0.174491, -0.138093, -0.058707, -0.086062, -0.072632, -0.097728, 0.453001, -0.512335, 0.100701, 0.097766, 0.100167, 0.063478, 0.078266, 0.066259, 0.112466, 0.112843, 0.105306, 0.091384, 0.313752, 0.079168, 0.062002, 0.134967, 0.138717, 0.423076, 0.128558, 0.115899, 0.115802, 0.119492]"
CCCCNC(=O)C1CCCN(C(C)C(=O)Nc2nccs2)C1,"[-0.327174, -0.073512, -0.156709, 0.034493, -0.423538, 0.540864, -0.571926, -0.118396, -0.138872, -0.140604, -0.022855, -0.217388, 0.031488, -0.376184, 0.538555, -0.523031, -0.442077, 0.31434, -0.385111, 0.03585, -0.219754, 0.053996, -0.050046, 0.097966, 0.098597, 0.095616, 0.06288, 0.057696, 0.075709, 0.073296, 0.058028, 0.077066, 0.257226, 0.073591, 0.081786, 0.075676, 0.069847, 0.078442, 0.050704, 0.065971, 0.082198, 0.120886, 0.117042, 0.121949, 0.334634, 0.112362, 0.164572, 0.066933, 0.066921]"
CCCCNC(=O)n1c(=O)oc2cc(Cl)ccc12,"[-0.329323, -0.068036, -0.159579, 0.036947, -0.435374, 0.671494, -0.554412, -0.30153, 0.678595, -0.5246, -0.258146, 0.20424, -0.243568, 0.155074, -0.131153, -0.16687, -0.152129, 0.086774, 0.099417, 0.098644, 0.100008, 0.064484, 0.068385, 0.079012, 0.077039, 0.088884, 0.069338, 0.314295, 0.165818, 0.137282, 0.12899]"
Cn1nc2ccc(Br)cc2c1C1COCCN1,"[-0.253873, 0.220112, -0.398241, 0.148929, -0.127468, -0.144501, 0.10672, -0.147337, -0.170256, -0.058994, 0.006316, 0.07502, 0.00637, -0.29948, 0.046453, -0.020253, -0.45681, 0.128637, 0.143123, 0.125968, 0.128362, 0.123932, 0.119009, 0.057236, 0.058413, 0.077744, 0.054144, 0.072609, 0.056416, 0.074995, 0.246706]"
Cc1nc(N(C)C)nc(N2[C@H]3CC[C@@H]2C[C@H](O)C3)c1C,"[-0.394973, 0.313971, -0.531721, 0.471502, -0.111403, -0.216645, -0.213352, -0.515806, 0.326436, -0.247365, 0.142724, -0.17556, -0.178983, 0.137258, -0.259233, 0.269651, -0.595912, -0.25704, -0.131394, -0.333974, 0.126559, 0.126199, 0.128423, 0.100905, 0.107224, 0.091914, 0.101258, 0.103368, 0.09084, 0.060131, 0.075716, 0.076223, 0.078987, 0.079422, 0.057946, 0.085687, 0.08573, 0.042595, 0.375635, 0.090189, 0.084261, 0.112875, 0.106631, 0.113103]"
O=C(OCc1ccccc1)N1CCC(F)C(O)C1,"[-0.605911, 0.657552, -0.309165, 0.031421, 0.070098, -0.143088, -0.093104, -0.10605, -0.092283, -0.145637, -0.227223, -0.012571, -0.234525, 0.170085, -0.22018, 0.149084, -0.561539, -0.069149, 0.08019, 0.081632, 0.1115, 0.104454, 0.105755, 0.104234, 0.109424, 0.06744, 0.096602, 0.100693, 0.102928, 0.050454, 0.056766, 0.384229, 0.083025, 0.102861]"
NC(=O)Oc1ccccc1I,"[-0.732328, 0.791744, -0.615831, -0.3414, 0.240277, -0.176404, -0.074883, -0.090198, -0.107823, -0.039605, -0.065798, 0.36439, 0.366567, 0.138047, 0.112161, 0.110994, 0.12009]"
O=C1N(C)C(=O)C(c2ccccc2)=C1Nc1ccccc1,"[-0.487877, 0.453166, -0.198006, -0.191743, 0.49228, -0.476494, -0.257395, 0.106866, -0.135193, -0.095774, -0.10278, -0.090133, -0.132137, 0.097503, -0.304517, 0.215003, -0.19153, -0.080889, -0.111228, -0.072828, -0.164677, 0.116581, 0.119295, 0.106059, 0.108929, 0.103131, 0.101209, 0.100134, 0.102058, 0.311349, 0.124729, 0.106013, 0.105365, 0.107021, 0.116507]"
O=C(O)C1CC=CCC1c1nc2cc(Cl)ccc2[nH]1,"[-0.521504, 0.657037, -0.557582, -0.146308, -0.125652, -0.116817, -0.116643, -0.138397, -0.054372, 0.350065, -0.470921, 0.159116, -0.230367, 0.143969, -0.150987, -0.170279, -0.1642, 0.136231, -0.361899, 0.419008, 0.095652, 0.083814, 0.089214, 0.097914, 0.098018, 0.085278, 0.093012, 0.088829, 0.14617, 0.125919, 0.126686, 0.329996]"
OCc1cc(Br)cc(Br)c1F,"[-0.527273, 0.095905, -0.02574, -0.170546, 0.119475, -0.118279, -0.170529, 0.008879, -0.076754, 0.197985, -0.134609, 0.374984, 0.08951, 0.06482, 0.127981, 0.144191]"
Brc1c(F)cc2[nH]c(=O)c(=O)[nH]c2c1[N+]([O-])=O,"[-0.02001, -0.063749, 0.269952, -0.131821, -0.266264, 0.183291, -0.364263, 0.441954, -0.482623, 0.452308, -0.471469, -0.354307, 0.126613, -0.042584, 0.591944, -0.374914, -0.342905, 0.176143, 0.349937, 0.322767]"
N#CCC(O)(c1ccccc1)c1ccc(Cl)cc1,"[-0.47237, 0.349588, -0.269952, 0.285011, -0.553461, 0.017569, -0.114302, -0.094466, -0.101622, -0.093596, -0.141397, -0.014373, -0.099926, -0.152316, 0.154914, -0.140123, -0.15565, -0.112734, 0.144044, 0.144053, 0.393706, 0.11238, 0.107041, 0.102497, 0.106157, 0.102658, 0.121407, 0.130004, 0.131564, 0.113694]"
O=C=Nc1c(OC)cc(-c2cc(OC)c(N=C=O)cc2)cc1,"[-0.373726, 0.609695, -0.410285, 0.146878, 0.175844, -0.194462, -0.121306, -0.270341, 0.081996, 0.082949, -0.270261, 0.177158, -0.195285, -0.126003, 0.146712, -0.407617, 0.605488, -0.372011, -0.154735, -0.167129, -0.167582, -0.152879, 0.112308, 0.100499, 0.099471, 0.122688, 0.123231, 0.102451, 0.113964, 0.100366, 0.126489, 0.114754, 0.11472, 0.12596]"
CC(C)S(=O)(=O)NC[C@@]12C[C@@H]3C[C@@H](C[C@@](Cl)(C3)C1)C2,"[-0.347799, -0.033868, -0.352687, 1.156292, -0.583095, -0.611778, -0.55527, -0.017856, 0.131681, -0.214575, 0.051403, -0.197075, 0.054386, -0.242135, 0.275796, -0.277795, -0.240403, -0.258571, -0.216601, 0.120926, 0.128595, 0.120139, 0.106682, 0.120951, 0.128495, 0.118858, 0.306432, 0.061587, 0.082302, 0.088737, 0.079559, 0.057829, 0.077303, 0.078222, 0.056478, 0.096009, 0.096381, 0.09456, 0.097191, 0.096553, 0.101203, 0.081289, 0.083668]"
CN(CCO)c1ncc(NC2CC2)c2c(F)cc(F)cc12,"[-0.215432, -0.191164, -0.078893, 0.100082, -0.561055, 0.260933, -0.360105, -0.059364, 0.165464, -0.401979, 0.135196, -0.27142, -0.256868, -0.122636, 0.305093, -0.142644, -0.361033, 0.334782, -0.155378, -0.287087, 0.01787, 0.107764, 0.080023, 0.099412, 0.07122, 0.07444, 0.067301, 0.044732, 0.378227, 0.08998, 0.274555, 0.071295, 0.11568, 0.12052, 0.122195, 0.11903, 0.177592, 0.13167]"
COc1cc(Cl)c(C)c2c(N(C)C)c(C)c(CN)nc12,"[-0.122094, -0.192046, 0.208368, -0.294385, 0.103879, -0.127467, 0.052622, -0.368531, -0.074174, 0.114461, -0.114642, -0.221521, -0.218685, -0.006274, -0.360175, 0.168284, -0.001582, -0.666085, -0.366287, 0.091788, 0.088052, 0.088586, 0.095168, 0.146102, 0.1017, 0.115713, 0.11777, 0.102018, 0.080358, 0.105312, 0.091591, 0.108887, 0.081263, 0.115546, 0.123342, 0.124075, 0.083959, 0.069299, 0.283234, 0.272569]"
CC(=O)NC(NCc1ccccn1)(C(F)(F)F)C(F)(F)F,"[-0.485693, 0.656186, -0.53767, -0.49583, 0.049957, -0.436696, -0.045625, 0.22774, -0.177636, -0.036472, -0.162255, 0.096704, -0.391091, 0.70045, -0.23338, -0.214606, -0.20323, 0.688351, -0.206331, -0.235904, -0.226901, 0.154136, 0.156113, 0.157198, 0.313035, 0.281512, 0.072628, 0.107132, 0.119334, 0.111374, 0.116161, 0.081309]"
O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12,"[-0.525043, 0.46777, -0.372965, 0.277335, 0.006023, -0.118007, -0.089942, -0.087004, -0.094054, -0.113177, -0.179826, 0.301976, -0.392661, 0.393068, -0.492097, -0.418785, 0.389468, -0.479882, -0.314383, 0.16154, 0.115697, 0.110195, 0.108103, 0.110561, 0.110669, 0.165739, 0.415427, 0.159358, 0.384896]"
S(=O)(=O)(N=C(OCC)OCC)c1ccc(C)cc1,"[1.224396, -0.592769, -0.592796, -0.710967, 0.659563, -0.286237, 0.131508, -0.365347, -0.278009, 0.122469, -0.364581, -0.116863, -0.072009, -0.156244, 0.185638, -0.382864, -0.160068, -0.072539, 0.068658, 0.071803, 0.116729, 0.116881, 0.120157, 0.065912, 0.065814, 0.1189, 0.117087, 0.118849, 0.118809, 0.117759, 0.124292, 0.120823, 0.126199, 0.116722, 0.122326]"
O=C(O)C1CC(Cc2ccccc2I)CN1,"[-0.553626, 0.627788, -0.530347, 0.02051, -0.193245, 0.024713, -0.207572, 0.082544, -0.1418, -0.093383, -0.087521, -0.12294, 0.007352, -0.093064, -0.023606, -0.449011, 0.380362, 0.095975, 0.092471, 0.092245, 0.050892, 0.083221, 0.093059, 0.109796, 0.108406, 0.109555, 0.115764, 0.064773, 0.072466, 0.264224]"
CC1CCc2c(sc3c2c(=O)[nH]c2c(C(=O)O)nnn32)C1,"[-0.366524, 0.089473, -0.163017, -0.152141, 0.053914, -0.016058, 0.076534, 0.09237, -0.198923, 0.560823, -0.516721, -0.389983, 0.284632, -0.160895, 0.647366, -0.570853, -0.530882, -0.161, -0.114659, 0.024199, -0.185039, 0.106342, 0.104619, 0.106276, 0.051975, 0.082477, 0.079212, 0.095993, 0.09099, 0.351345, 0.432781, 0.096028, 0.099346]"
O=c1n(-c2ccccc2)ncc(C)c1Oc1ccc(OC)cc1,"[-0.503535, 0.370497, 0.029386, 0.15253, -0.167583, -0.084642, -0.105396, -0.083178, -0.160119, -0.230661, -0.02384, 0.063775, -0.356456, 0.064878, -0.217563, 0.220975, -0.152607, -0.221983, 0.247183, -0.220818, -0.128251, -0.196457, -0.18706, 0.122335, 0.109442, 0.10551, 0.107818, 0.133114, 0.112063, 0.129776, 0.133159, 0.12846, 0.134886, 0.120778, 0.094444, 0.107695, 0.093374, 0.128848, 0.129221]"
COc1c(C(=O)O)c(O)c(N=Nc2ccccc2)c2occc12,"[-0.135071, -0.141846, 0.284912, -0.3602, 0.676863, -0.579248, -0.519178, 0.323859, -0.462508, -0.073932, -0.106895, -0.178404, 0.15547, -0.14987, -0.087658, -0.094151, -0.094989, -0.148954, 0.210927, -0.146563, 0.042218, -0.224864, -0.151617, 0.111789, 0.115917, 0.111954, 0.418478, 0.394228, 0.112189, 0.106701, 0.103298, 0.105838, 0.114808, 0.128834, 0.137666]"
NS(=O)(=O)NC1CCSc2c(F)cccc21,"[-0.828797, 1.359755, -0.595682, -0.603983, -0.584359, 0.166942, -0.193316, -0.123742, -0.08414, -0.105227, 0.253896, -0.148102, -0.227969, -0.081863, -0.154663, 0.027157, 0.371282, 0.373474, 0.323141, 0.071664, 0.102536, 0.096924, 0.103508, 0.121443, 0.143403, 0.110795, 0.105925]"
Cc1ccc(CNCC(O)COC2CCCc3ccccc32)n1C,"[-0.383888, 0.154176, -0.291623, -0.265708, 0.06195, -0.038351, -0.423982, -0.071695, 0.208829, -0.577258, 0.00617, -0.305138, 0.164871, -0.196926, -0.112402, -0.165366, 0.07243, -0.160094, -0.105116, -0.112849, -0.130716, -0.015081, -0.007327, -0.21815, 0.112653, 0.13509, 0.11506, 0.12631, 0.125702, 0.061195, 0.093238, 0.240843, 0.077889, 0.056925, 0.035909, 0.351729, 0.056212, 0.06052, 0.039399, 0.091991, 0.080047, 0.070782, 0.071366, 0.082855, 0.082092, 0.101495, 0.100685, 0.101634, 0.103544, 0.119258, 0.115907, 0.102913]"
S1C(=N)N(C)N=C2c3c(cccc3)N(C(=O)C)[C@H]12,"[-0.087725, 0.338194, -0.683471, 0.016578, -0.243, -0.273185, 0.133257, -0.050649, 0.170387, -0.199805, -0.064106, -0.123754, -0.087797, -0.2155, 0.607266, -0.529116, -0.474114, 0.042083, 0.32376, 0.129716, 0.113857, 0.114758, 0.119506, 0.110658, 0.112205, 0.116186, 0.156111, 0.158386, 0.158085, 0.111229]"
Cc1c(Cl)ccc2c(CC#N)c3c(nc12)CCN(C)C3,"[-0.358602, 0.04287, 0.092152, -0.118341, -0.150558, -0.126231, -0.027868, 0.057075, -0.19887, 0.334329, -0.466866, -0.051369, 0.250209, -0.386541, 0.161347, -0.226724, -0.021488, -0.16748, -0.232517, -0.054883, 0.122333, 0.115941, 0.121994, 0.130817, 0.111389, 0.142742, 0.144171, 0.106205, 0.105734, 0.077307, 0.049681, 0.079189, 0.104592, 0.102097, 0.079008, 0.057157]"
CC(C)(C)OC(=O)N1Cc2ccsc2C(CC(=O)O)C1,"[-0.437465, 0.452697, -0.434026, -0.421043, -0.360139, 0.671073, -0.598217, -0.230916, -0.030046, 0.016906, -0.166345, -0.192248, 0.054337, -0.064071, 0.013108, -0.314335, 0.702997, -0.568741, -0.556165, -0.039949, 0.121471, 0.123699, 0.127963, 0.121218, 0.127403, 0.125001, 0.121298, 0.120152, 0.120704, 0.092374, 0.076658, 0.129626, 0.150112, 0.085272, 0.127242, 0.139264, 0.420343, 0.074049, 0.098742]"
CNCc1nc(N2CC(C)OC(C)C2)ccc1Cl,"[-0.175815, -0.375284, -0.050498, 0.194925, -0.417287, 0.326407, -0.171477, -0.106484, 0.22466, -0.408675, -0.331664, 0.231734, -0.396472, -0.098118, -0.237922, -0.093049, 0.032117, -0.140268, 0.091484, 0.095586, 0.065479, 0.246472, 0.080358, 0.061888, 0.095037, 0.07744, 0.039383, 0.120533, 0.117373, 0.11165, 0.02328, 0.118439, 0.121616, 0.117888, 0.067502, 0.084267, 0.130563, 0.126932]"
O=C1N2CCN=C2c2cnn(-c3ccccc3)c2N1Cc1ccncc1,"[-0.565367, 0.574882, -0.211315, -0.029215, 0.010868, -0.474491, 0.344374, -0.218043, 0.021531, -0.30114, 0.032868, 0.148012, -0.144906, -0.069412, -0.090227, -0.079002, -0.163115, 0.202605, -0.190575, -0.070667, 0.121908, -0.194708, 0.108219, -0.358466, 0.100608, -0.190341, 0.088863, 0.08845, 0.079638, 0.079381, 0.136646, 0.126267, 0.109973, 0.108572, 0.110232, 0.132513, 0.127281, 0.085063, 0.116679, 0.086499, 0.087582, 0.121473]"
Brc1ncsc1Cc1cccnc1,"[-0.078912, 0.13126, -0.328834, 0.031067, 0.064351, -0.028309, -0.180455, 0.060918, -0.090421, -0.135747, 0.085463, -0.339041, 0.029111, 0.14752, 0.113494, 0.114708, 0.109864, 0.119328, 0.085749, 0.088885]"
Cn1c(SCc2ccccc2Cl)cc(=O)n(C)c1=O,"[-0.216345, -0.133968, 0.196764, -0.076941, -0.176015, 0.039842, -0.131726, -0.098217, -0.075227, -0.151361, 0.096623, -0.098011, -0.391126, 0.537346, -0.534633, -0.206941, -0.195853, 0.575839, -0.55679, 0.136525, 0.093993, 0.11711, 0.139716, 0.115005, 0.118764, 0.110576, 0.11411, 0.128625, 0.165084, 0.124569, 0.120188, 0.112475]"
O=C(N[C@H]([C@H](O)C)CO)c1cc2c(cc1)cccc2,"[-0.55698, 0.536281, -0.452519, 0.069415, 0.252287, -0.58194, -0.413718, 0.06261, -0.533998, -0.043262, -0.148618, 0.071255, 0.068375, -0.130782, -0.12561, -0.147921, -0.090173, -0.100666, -0.136491, 0.298053, 0.083701, 0.043678, 0.363051, 0.118903, 0.114046, 0.118601, 0.053003, 0.056011, 0.379491, 0.117652, 0.110715, 0.110314, 0.111722, 0.105094, 0.108776, 0.109642]"
Cc1cc(=O)n2c(n1)NC(N1CCN(C)CC1)=NC2C1CC=CCC1,"[-0.402071, 0.385268, -0.432223, 0.54381, -0.554092, -0.261912, 0.527618, -0.558298, -0.466672, 0.471956, -0.217485, -0.035583, -0.044884, -0.188599, -0.231253, -0.053606, -0.043213, -0.548744, 0.252074, -0.031539, -0.135859, -0.128712, -0.12029, -0.127573, -0.14214, 0.128502, 0.135356, 0.135521, 0.152308, 0.328918, 0.079283, 0.078244, 0.056728, 0.077464, 0.099593, 0.101894, 0.073808, 0.089652, 0.064192, 0.070019, 0.093543, 0.071181, 0.061504, 0.078366, 0.081901, 0.08641, 0.088225, 0.0895, 0.077423, 0.068279, 0.076207]"
Clc1cc(-n2ncc(S)c(OC)c2=O)ccc1,"[-0.134053, 0.170265, -0.221733, 0.172978, 0.029726, -0.227803, -0.00134, -0.037605, -0.141061, 0.08384, -0.140705, -0.125435, 0.371479, -0.507696, -0.176313, -0.056619, -0.167347, 0.147581, 0.116334, 0.16237, 0.10604, 0.097423, 0.107374, 0.125283, 0.116847, 0.130168]"
C[N+]1=C(c2ccccc2)c2ccc(Br)n2CC1,"[-0.24911, 0.065275, 0.174694, 0.005106, -0.12664, -0.077867, -0.077362, -0.07619, -0.12477, 0.002381, -0.11256, -0.209372, 0.158578, -0.006298, -0.01428, -0.049171, -0.066298, 0.133553, 0.135485, 0.13997, 0.121708, 0.120208, 0.11491, 0.118486, 0.121481, 0.149801, 0.166218, 0.10411, 0.116011, 0.128542, 0.113401]"
Fc1cccc(Oc2ccccc2)c1NCc1nnc(C2CC2)o1,"[-0.147721, 0.23224, -0.256879, -0.051997, -0.228785, 0.195669, -0.233316, 0.259346, -0.20951, -0.078161, -0.135191, -0.074415, -0.215539, -0.014403, -0.38239, -0.089569, 0.348683, -0.339249, -0.346493, 0.379981, -0.108398, -0.201938, -0.207795, -0.231954, 0.146873, 0.120749, 0.132428, 0.116677, 0.112175, 0.110208, 0.115205, 0.129573, 0.273075, 0.118222, 0.125021, 0.129714, 0.122482, 0.131096, 0.131324, 0.122964]"
O=C(NCC(O)(Cc1ccccc1)c1ccccc1)C1CCCO1,"[-0.563501, 0.488912, -0.397883, -0.051953, 0.282476, -0.561208, -0.274503, 0.11162, -0.166477, -0.094907, -0.110774, -0.086689, -0.140436, 0.010295, -0.128425, -0.091949, -0.110122, -0.09072, -0.13593, 0.083499, -0.177504, -0.150915, 0.073487, -0.315257, 0.295563, 0.092041, 0.092148, 0.363285, 0.107589, 0.092382, 0.100803, 0.103195, 0.103305, 0.101338, 0.104806, 0.104633, 0.102634, 0.102795, 0.103201, 0.103609, 0.079424, 0.086585, 0.095838, 0.085471, 0.079336, 0.058647, 0.040234]"
CCNC1=Nc2ccc(N3CCCCC3)cc2S(=O)(=O)N1,"[-0.362055, 0.091331, -0.429836, 0.550609, -0.572897, 0.249044, -0.154297, -0.147752, 0.167664, -0.19267, -0.020799, -0.147383, -0.119449, -0.143642, -0.019615, -0.194847, -0.20737, 1.236421, -0.593613, -0.592906, -0.580848, 0.10844, 0.121441, 0.110553, 0.05394, 0.066837, 0.300915, 0.128242, 0.117092, 0.055714, 0.072895, 0.080463, 0.075005, 0.066831, 0.065901, 0.081184, 0.075649, 0.070492, 0.055443, 0.113997, 0.363876]"
CC1CCCC(Sc2ccc(N)cc2C(N)=O)C1,"[-0.368321, 0.089853, -0.159654, -0.11443, -0.162725, 0.044262, -0.212993, 0.009269, -0.098838, -0.228823, 0.314885, -0.675092, -0.253008, -0.04794, 0.609015, -0.702092, -0.580034, -0.181474, 0.100882, 0.101621, 0.101698, 0.04176, 0.066998, 0.064625, 0.067309, 0.066395, 0.070468, 0.077666, 0.069464, 0.108687, 0.122004, 0.332817, 0.331481, 0.130758, 0.349553, 0.351507, 0.082636, 0.07981]"
CCCCC1(C)Nc2ccccc2C(=O)N1Cc1ccco1,"[-0.327239, -0.072604, -0.125971, -0.235094, 0.401379, -0.450946, -0.449792, 0.253037, -0.232035, -0.056403, -0.158426, -0.068067, -0.171646, 0.491863, -0.554981, -0.239624, -0.07571, 0.198499, -0.247637, -0.201383, 0.0062, -0.157293, 0.095588, 0.100457, 0.09696, 0.05886, 0.065227, 0.072974, 0.062348, 0.085586, 0.095004, 0.126444, 0.131833, 0.131159, 0.296479, 0.121404, 0.10301, 0.104878, 0.109508, 0.099249, 0.106946, 0.156027, 0.141418, 0.112517]"
O=C(C#C)[C@]1(C)C[C@H]2[C@@H](c3c(cc(O)cc3)CC2)CC1,"[-0.436391, 0.449555, -0.087925, -0.234229, 0.082348, -0.375426, -0.210802, 0.013341, -0.028502, -0.018395, 0.083867, -0.291243, 0.322425, -0.517132, -0.272597, -0.109869, -0.161686, -0.153987, -0.152471, -0.169233, 0.246144, 0.111758, 0.119226, 0.120251, 0.076421, 0.085456, 0.057881, 0.060184, 0.131552, 0.405196, 0.123261, 0.099297, 0.084571, 0.082096, 0.077636, 0.075685, 0.077379, 0.073404, 0.079776, 0.081179]"
CCC(C(=O)c1ccccc1)n1cnc2c1c(=O)n(C)c(=O)n2C,"[-0.320819, -0.109807, -0.01418, 0.412734, -0.440547, -0.035646, -0.103325, -0.090481, -0.078852, -0.090239, -0.104417, -0.000618, 0.150536, -0.465156, 0.257687, -0.178943, 0.467262, -0.535204, -0.179833, -0.204284, 0.563202, -0.576487, -0.123113, -0.196962, 0.111155, 0.110493, 0.106383, 0.087149, 0.088644, 0.093632, 0.11507, 0.109276, 0.108808, 0.112496, 0.111497, 0.125489, 0.11532, 0.124183, 0.118105, 0.119032, 0.127794, 0.112966]"
CC(c1ncncc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F,"[-0.353337, -0.070951, 0.150785, -0.37059, 0.240052, -0.334138, 0.025694, 0.164069, -0.11574, 0.292296, -0.560404, -0.151683, 0.156177, 0.105221, -0.434584, 0.14094, -0.348041, -0.138583, -0.052656, -0.253263, 0.334118, -0.159387, -0.366821, 0.312107, -0.142347, 0.121697, 0.119749, 0.111729, 0.10371, 0.09623, 0.127961, 0.358296, 0.103571, 0.10669, 0.132589, 0.119757, 0.107376, 0.146518, 0.175191]"
Fc1cnc(N2C(=O)n3c(nc(COc4ccccc4)c3)CC2)cc1,"[-0.153725, 0.239959, -0.031719, -0.35389, 0.315162, -0.232629, 0.598205, -0.534059, -0.141927, 0.327722, -0.47997, 0.145341, 0.026842, -0.24109, 0.261834, -0.249158, -0.068036, -0.147441, -0.074891, -0.219428, -0.141356, -0.237138, -0.007269, -0.174543, -0.161266, 0.119102, 0.081841, 0.0867, 0.119742, 0.10578, 0.103084, 0.104867, 0.13046, 0.145034, 0.136546, 0.11892, 0.102669, 0.079593, 0.147541, 0.152595]"
s1nc(NCCSC(=N)N)c(C(=O)OCC)n1,"[0.334953, -0.465169, 0.338343, -0.38237, 0.03081, -0.160547, -0.166658, 0.490158, -0.739158, -0.67101, 0.001711, 0.570982, -0.506124, -0.253472, 0.11763, -0.36588, -0.321288, 0.269143, 0.079915, 0.092317, 0.118017, 0.11995, 0.32738, 0.293881, 0.336825, 0.074533, 0.075196, 0.119278, 0.120018, 0.120636]"
CCOC(=O)N1CCN(C(=O)c2ccc(C)cc2)C1,"[-0.36115, 0.128609, -0.315209, 0.656766, -0.597142, -0.249117, -0.035085, -0.046735, -0.199386, 0.477748, -0.545106, -0.04898, -0.103398, -0.156239, 0.167539, -0.378797, -0.16258, -0.108099, 0.097305, 0.11359, 0.116561, 0.114148, 0.067389, 0.061981, 0.099833, 0.078735, 0.070597, 0.08691, 0.114454, 0.110717, 0.118297, 0.12328, 0.119917, 0.112597, 0.111302, 0.075154, 0.083593]"
CC1CN(Cc2cccc(C(C)(C)C)c2O)CCN1C,"[-0.385049, 0.151246, -0.078201, -0.20309, -0.054712, -0.023366, -0.133152, -0.140188, -0.142658, -0.08208, 0.244294, -0.380112, -0.388984, -0.394374, 0.223161, -0.486741, -0.053132, -0.044043, -0.201501, -0.233045, 0.110037, 0.103801, 0.103537, 0.050415, 0.060772, 0.052341, 0.078631, 0.054715, 0.102319, 0.100781, 0.103285, 0.111424, 0.111584, 0.110995, 0.120556, 0.116409, 0.097084, 0.100748, 0.115298, 0.119331, 0.369354, 0.079692, 0.05699, 0.048074, 0.062081, 0.095209, 0.098176, 0.072088]"
O=S(=O)(C=Cc1ccc(Cl)cc1)N1CC(O)C1,"[-0.589804, 1.157125, -0.602108, -0.314996, -0.014525, 0.075444, -0.105139, -0.157403, 0.164502, -0.131887, -0.156242, -0.100982, -0.332065, -0.073421, 0.238119, -0.560797, -0.085908, 0.160181, 0.127235, 0.12261, 0.135628, 0.133384, 0.121701, 0.10206, 0.083142, 0.039534, 0.381226, 0.095439, 0.087947]"
S=C(N(CC=C)CC=C)Nc1cc(OC)c(OC)cc1,"[-0.576298, 0.376941, -0.1345, -0.034651, -0.053451, -0.327048, -0.029773, -0.046473, -0.337936, -0.384307, 0.22263, -0.299136, 0.168166, -0.198507, -0.132713, 0.133569, -0.191205, -0.131956, -0.208268, -0.173783, 0.098776, 0.089323, 0.107478, 0.141026, 0.139005, 0.086291, 0.087288, 0.099489, 0.13641, 0.132795, 0.273531, 0.143165, 0.091119, 0.096709, 0.092792, 0.107464, 0.094896, 0.097478, 0.120721, 0.122943]"
OC1(c2c[nH]c(-c3ccc(F)cc3)c2-c2ccncc2)CCNCC1,"[-0.565603, 0.339908, -0.095608, -0.085952, -0.254717, 0.082914, 0.021361, -0.110345, -0.229194, 0.29761, -0.16978, -0.22796, -0.089292, -0.106462, 0.143733, -0.193409, 0.091448, -0.370502, 0.089397, -0.183549, -0.259751, 0.027935, -0.443369, 0.016191, -0.255584, 0.361215, 0.112912, 0.308013, 0.111752, 0.140851, 0.1445, 0.108645, 0.118236, 0.079897, 0.079882, 0.125337, 0.090285, 0.089223, 0.065547, 0.065322, 0.228672, 0.064204, 0.056422, 0.085692, 0.093975]"
C[C@@H](CC(=N)N)N(C)c1nccn(C(C)(C)C)c1=O,"[-0.389181, 0.156518, -0.299787, 0.548917, -0.786033, -0.702846, -0.143409, -0.218312, 0.189269, -0.364787, -0.038913, -0.071468, -0.110397, 0.368534, -0.41967, -0.420437, -0.420459, 0.391788, -0.494657, 0.122925, 0.105567, 0.118782, 0.063462, 0.114709, 0.102851, 0.3001, 0.322328, 0.324855, 0.106239, 0.109879, 0.096446, 0.102267, 0.11366, 0.123966, 0.119094, 0.128644, 0.136216, 0.121696, 0.123777, 0.119633, 0.125554, 0.122682]"
O=C1N2C(=NCCC2)c2ncn(CCC)c2N1CCC,"[-0.574435, 0.57282, -0.215324, 0.30832, -0.449118, 0.030375, -0.184858, -0.000809, -0.045117, -0.388613, 0.073377, -0.043806, -0.031152, -0.107665, -0.327649, 0.152004, -0.210257, -0.023262, -0.109864, -0.323212, 0.067955, 0.066644, 0.0927, 0.087367, 0.078349, 0.092778, 0.124867, 0.088085, 0.092511, 0.071818, 0.082574, 0.108904, 0.10614, 0.10217, 0.068242, 0.097151, 0.069301, 0.085119, 0.107946, 0.108162, 0.099464]"
COc1c(C)c2c(c(O)c1CC#CCCCC(=O)O)C(=O)OC2,"[-0.134386, -0.232598, 0.175566, -0.007455, -0.354345, 0.035653, -0.288505, 0.306146, -0.462034, -0.1136, -0.078585, -0.135506, -0.132241, -0.074373, -0.099183, -0.29423, 0.721779, -0.592972, -0.583341, 0.589893, -0.564763, -0.299757, 0.027407, 0.096321, 0.114072, 0.098536, 0.12446, 0.123603, 0.122103, 0.403749, 0.110555, 0.113891, 0.100536, 0.101535, 0.079643, 0.080912, 0.133892, 0.134396, 0.43815, 0.106649, 0.108426]"
CN1C(=O)C(C(=O)Nc2ccccc2F)c2ccccc21,"[-0.197808, -0.123751, 0.51141, -0.522946, -0.262215, 0.583813, -0.564262, -0.427315, 0.097149, -0.147032, -0.108156, -0.063313, -0.217491, 0.220868, -0.142734, 0.010668, -0.122241, -0.127323, -0.076969, -0.196541, 0.135287, 0.111979, 0.111516, 0.125722, 0.131082, 0.3334, 0.116631, 0.113373, 0.110228, 0.145984, 0.108266, 0.105847, 0.105514, 0.121359]"
Cc1cccc(CS(=O)(=O)NC(C#N)CC(C)C)c1,"[-0.377278, 0.168452, -0.163904, -0.082865, -0.160322, 0.119505, -0.351701, 1.20694, -0.580942, -0.576842, -0.572566, 0.15052, 0.262801, -0.437123, -0.215601, 0.125873, -0.369595, -0.358848, -0.208344, 0.122269, 0.118547, 0.118823, 0.111387, 0.106415, 0.11513, 0.155297, 0.154412, 0.325722, 0.099172, 0.095906, 0.099022, 0.047066, 0.104042, 0.105989, 0.112774, 0.103577, 0.105729, 0.104476, 0.116085]"
S(=O)(=O)(c1ccccc1)CC1(C)Oc2c(c(C)c(N)c(C)c2C)C1,"[1.101726, -0.594173, -0.566561, -0.108987, -0.082735, -0.091667, -0.073814, -0.090351, -0.088963, -0.402667, 0.384574, -0.440307, -0.284091, 0.116342, -0.073749, 0.001172, -0.345809, 0.133969, -0.653284, -0.014748, -0.348701, -0.007027, -0.346731, -0.237855, 0.114839, 0.114995, 0.110522, 0.114425, 0.1211, 0.15965, 0.148922, 0.134345, 0.124853, 0.128014, 0.113297, 0.121071, 0.11028, 0.298596, 0.299464, 0.109523, 0.111986, 0.120206, 0.123287, 0.112751, 0.111899, 0.103133, 0.10728]"
Cn1cccc1-c1nnc(C2(c3cccc(F)c3)CCOCC2)o1,"[-0.229764, 0.092553, -0.076705, -0.205883, -0.19613, -0.014617, 0.311509, -0.312295, -0.299609, 0.315063, 0.038575, 0.080741, -0.164807, -0.056808, -0.23636, 0.309652, -0.16559, -0.275098, -0.220596, 0.072399, -0.299879, 0.07082, -0.217957, -0.212069, 0.114251, 0.114931, 0.127623, 0.123464, 0.13335, 0.136879, 0.113483, 0.11337, 0.141533, 0.137758, 0.104013, 0.098095, 0.046065, 0.073405, 0.073645, 0.042177, 0.100386, 0.098426]"
CCn1c(NC(=O)C2Cc3ccccc3C(=O)O2)nc2ccccc12,"[-0.353977, 0.031209, -0.110136, 0.436923, -0.453551, 0.524405, -0.51898, 0.091927, -0.240586, 0.122101, -0.153465, -0.058138, -0.104557, -0.070309, -0.134796, 0.589715, -0.516842, -0.307027, -0.529769, 0.157614, -0.160264, -0.122516, -0.105579, -0.185777, 0.0806, 0.113208, 0.106965, 0.117739, 0.082282, 0.087007, 0.339973, 0.08888, 0.124793, 0.116975, 0.121449, 0.111591, 0.114947, 0.119194, 0.121784, 0.105517, 0.105233, 0.114237]"
Fc1nc(F)c(I)cc1Cl,"[-0.136879, 0.41674, -0.451631, 0.442638, -0.142967, -0.120607, -0.012563, -0.06959, -0.01693, -0.060823, 0.152612]"
NC(C(=O)O)c1ccc(F)cc1I,"[-0.654664, 0.042166, 0.641029, -0.549639, -0.535428, 0.014999, -0.099336, -0.225752, 0.320167, -0.160289, -0.259274, 0.064153, -0.090401, 0.288424, 0.294147, 0.072401, 0.426111, 0.116639, 0.145206, 0.149339]"
O=C(O)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCCCCO)O1,"[-0.495982, 0.610662, -0.531353, 0.07799, -0.229122, 0.057172, 0.016863, -0.220971, 0.024157, 0.015447, -0.134719, -0.097477, -0.106363, -0.132602, 0.009914, -0.260516, 0.361211, -0.307208, 0.060879, -0.148518, -0.175223, 0.120154, -0.582639, -0.27267, 0.413771, 0.134992, 0.080372, 0.156539, 0.120876, 0.110128, 0.107, 0.107681, 0.110346, 0.114099, 0.036781, 0.058961, 0.05886, 0.083227, 0.087559, 0.078404, 0.076803, 0.050843, 0.029738, 0.323936]"
CNC(=O)C(C)n1c(C)c2cnn(-c3ccccc3)c(=O)c2c1C,"[-0.16376, -0.377947, 0.502656, -0.559919, 0.05127, -0.375058, -0.074944, 0.148231, -0.389542, -0.097706, 0.024157, -0.254606, -0.00676, 0.155845, -0.176084, -0.086002, -0.116429, -0.08574, -0.167204, 0.47019, -0.541801, -0.221555, 0.182644, -0.398006, 0.092786, 0.094249, 0.117855, 0.315868, 0.091241, 0.126111, 0.123802, 0.132953, 0.132639, 0.126383, 0.141995, 0.098758, 0.118517, 0.106754, 0.103465, 0.105306, 0.12798, 0.149915, 0.130231, 0.121264]"
COCc1cc(C)nc(Nc2ccccc2OC)c1C#N,"[-0.138064, -0.233617, 0.013246, 0.131859, -0.302581, 0.366035, -0.409093, -0.438439, 0.381336, -0.363674, 0.124267, -0.163058, -0.127613, -0.089353, -0.235579, 0.166602, -0.199263, -0.126834, -0.190932, 0.293896, -0.459454, 0.084141, 0.083207, 0.103443, 0.074163, 0.075715, 0.133305, 0.13188, 0.134924, 0.135914, 0.285532, 0.120179, 0.106217, 0.105778, 0.12053, 0.108394, 0.098188, 0.098803]"
Cc1cc(C)c2c(C(F)(F)F)c(C(=N)N)oc2c1,"[-0.374923, 0.187622, -0.249762, 0.152975, -0.376911, -0.069206, -0.288363, 0.801759, -0.252221, -0.252852, -0.251548, 0.15859, 0.477866, -0.727196, -0.685099, -0.174555, 0.219653, -0.282222, 0.120606, 0.120198, 0.118969, 0.114373, 0.12381, 0.122888, 0.121507, 0.313124, 0.349747, 0.335953, 0.145218]"
O=P(O)(O)C(Cc1ccccc1)c1ccc2ccccc2c1,"[-0.829612, 1.343758, -0.686427, -0.681852, -0.279591, -0.160145, 0.109198, -0.155861, -0.102457, -0.119363, -0.09732, -0.150626, 0.100781, -0.139099, -0.135063, 0.059865, -0.152981, -0.102819, -0.105777, -0.151232, 0.071257, -0.191742, 0.451132, 0.458739, 0.12091, 0.097283, 0.099354, 0.111561, 0.107728, 0.106529, 0.106737, 0.105964, 0.110241, 0.11412, 0.115121, 0.108261, 0.111316, 0.11539, 0.116724]"
O=C(OCC)NC1=NCC2N1CCc1c2cccc1,"[-0.577473, 0.735568, -0.330186, 0.129122, -0.370048, -0.516811, 0.478305, -0.484072, -0.022161, 0.079308, -0.273669, -0.013664, -0.184406, 0.068535, 0.005047, -0.142876, -0.107451, -0.101601, -0.159868, 0.067659, 0.064996, 0.115092, 0.116543, 0.118808, 0.34004, 0.084583, 0.077836, 0.055176, 0.061192, 0.068554, 0.094807, 0.101583, 0.105494, 0.105479, 0.103372, 0.107185]"
N#Cc1cccc(S(=O)(=O)CCSc2ccccc2C#N)c1,"[-0.425303, 0.272888, 0.06441, -0.077646, -0.071878, -0.063732, -0.097602, 1.081412, -0.57497, -0.572496, -0.306541, -0.132591, -0.057797, 0.038171, -0.130364, -0.053801, -0.096208, -0.092211, 0.004023, 0.270936, -0.437179, -0.094718, 0.131265, 0.12885, 0.13101, 0.147837, 0.147504, 0.109476, 0.123202, 0.123197, 0.119005, 0.118392, 0.130425, 0.143034]"
Cc1cccc2c1C1CC(CN(C)C)ON1c1ccccc1C2,"[-0.370352, 0.119377, -0.172802, -0.094516, -0.167734, 0.078282, -0.06234, 0.078628, -0.244291, 0.169103, -0.104966, -0.132793, -0.225178, -0.225559, -0.251686, -0.052852, 0.093283, -0.175847, -0.096304, -0.120047, -0.145365, 0.040114, -0.198378, 0.119387, 0.115737, 0.118883, 0.104961, 0.100501, 0.104004, 0.046651, 0.099631, 0.101599, 0.059511, 0.086984, 0.056734, 0.072626, 0.098019, 0.096591, 0.072174, 0.097199, 0.099764, 0.11722, 0.104671, 0.100903, 0.107591, 0.08614, 0.094742]"
CCn1c(=O)[nH]c2c(C(=O)N3CCCC(C)C3)snc2c1=O,"[-0.355391, 0.041668, -0.239367, 0.636343, -0.55984, -0.408915, 0.18826, -0.235531, 0.487543, -0.524971, -0.183425, -0.029108, -0.139437, -0.158551, 0.060046, -0.363529, -0.047616, 0.253484, -0.309351, 0.038097, 0.484988, -0.48205, 0.114488, 0.121698, 0.112954, 0.086379, 0.087198, 0.342063, 0.064247, 0.072932, 0.079998, 0.087792, 0.072807, 0.076154, 0.053287, 0.109579, 0.107318, 0.105326, 0.082162, 0.070273]"
Oc1cc(-n2ccc(-c3cccnc3)n2)cc(F)c1F,"[-0.456635, 0.252756, -0.313499, 0.188683, 0.150005, -0.064103, -0.26947, 0.148027, 0.002212, -0.070314, -0.143861, 0.08678, -0.346851, 0.060515, -0.320667, -0.320598, 0.223461, -0.12546, 0.019765, -0.115937, 0.405287, 0.150934, 0.136935, 0.154041, 0.115402, 0.121814, 0.084697, 0.08982, 0.156261]"
CC(C)c1nnc(SCC(N)=O)n1CC1CCCO1,"[-0.351855, 0.056976, -0.357299, 0.223989, -0.302971, -0.302759, 0.177236, -0.022757, -0.278063, 0.641119, -0.680965, -0.603237, -0.089383, -0.098753, 0.184394, -0.19352, -0.153797, 0.071203, -0.320694, 0.107773, 0.113002, 0.115079, 0.059196, 0.119271, 0.114115, 0.110403, 0.144438, 0.162676, 0.314355, 0.348938, 0.101678, 0.1004, 0.040916, 0.086228, 0.09578, 0.0751, 0.087134, 0.043722, 0.060933]"
CCOC(=O)C=c1[nH]c(=O)c(=Cc2ccc3c(c2)OCO3)s1,"[-0.369729, 0.127383, -0.299161, 0.614675, -0.554804, -0.436077, 0.254895, -0.390286, 0.54858, -0.518827, -0.122799, -0.085894, 0.09109, -0.148941, -0.192912, 0.157031, 0.163836, -0.246501, -0.250399, 0.22399, -0.250089, 0.022735, 0.117074, 0.114425, 0.114617, 0.063922, 0.063733, 0.163555, 0.344052, 0.130244, 0.112378, 0.140927, 0.146383, 0.072781, 0.078113]"
O=C(O)C=C(c1c(F)c(F)c(F)c(F)c1F)C1CC1,"[-0.559904, 0.698907, -0.560335, -0.33241, 0.1752, -0.160509, 0.162692, -0.105573, 0.068843, -0.094865, 0.106946, -0.088996, 0.065984, -0.09286, 0.167402, -0.101986, -0.057135, -0.201182, -0.231928, 0.42179, 0.15115, 0.107298, 0.113579, 0.119658, 0.121978, 0.106256]"
CCC(CN)c1ccc2c(c1)CCCS2(=O)=O,"[-0.324672, -0.10049, -0.060456, 0.038467, -0.683727, 0.110422, -0.15186, -0.064624, -0.162504, 0.113716, -0.201594, -0.181623, -0.101992, -0.302045, 1.117077, -0.620903, -0.623326, 0.098454, 0.100828, 0.100603, 0.068871, 0.066353, 0.063214, 0.061952, 0.059662, 0.274399, 0.283934, 0.114004, 0.116742, 0.112801, 0.099607, 0.098115, 0.08663, 0.097034, 0.153343, 0.143586]"
Cc1ccc2c(n1)-n1c(nc3cc(C(F)(F)F)ccc3c1=O)CO2,"[-0.402423, 0.30421, -0.190802, -0.138037, 0.123539, 0.2168, -0.375129, -0.179929, 0.342238, -0.459126, 0.242772, -0.150453, -0.096449, 0.762231, -0.251426, -0.247552, -0.254501, -0.095694, -0.059832, -0.120526, 0.502458, -0.489326, -0.037487, -0.216545, 0.126899, 0.133304, 0.125577, 0.12958, 0.143197, 0.136956, 0.122995, 0.12551, 0.127658, 0.099311]"
O=C1OC(O)(C)c2c1c1c(c(OC)c2)cc(C)c(OC)c1,"[-0.510011, 0.585777, -0.392737, 0.531508, -0.590367, -0.451175, -0.002946, -0.202885, 0.120969, -0.065832, 0.256969, -0.18429, -0.134478, -0.280208, -0.17445, 0.069996, -0.362749, 0.218518, -0.187943, -0.133592, -0.300383, 0.403597, 0.142342, 0.143268, 0.138172, 0.112976, 0.10414, 0.102838, 0.129993, 0.113985, 0.1202, 0.120608, 0.121985, 0.102829, 0.11004, 0.102598, 0.120736]"
Cc1cnc2nc(C)n(-c3ccccc3F)c(N)c1-2,"[-0.35307, 0.043005, -0.05252, -0.50101, 0.336254, -0.464905, 0.402323, -0.430073, -0.189666, 0.047705, -0.134956, -0.099412, -0.053238, -0.21141, 0.22964, -0.133003, 0.419216, -0.639397, -0.278941, 0.102282, 0.102162, 0.122483, 0.100994, 0.134858, 0.154061, 0.136374, 0.136296, 0.113623, 0.117914, 0.147817, 0.338093, 0.3565]"
CS(=O)(=O)c1ccc2ccn(OCC3CCCCO3)c2c1,"[-0.523879, 1.147782, -0.616669, -0.610351, -0.113251, -0.11328, -0.120195, 0.049887, -0.252721, -0.058172, 0.08944, -0.193396, -0.028581, 0.16806, -0.195149, -0.1055, -0.171605, 0.069313, -0.320604, 0.074772, -0.158323, 0.188317, 0.177281, 0.17778, 0.120428, 0.123401, 0.148609, 0.139144, 0.070566, 0.107611, 0.024895, 0.08426, 0.084591, 0.073546, 0.071168, 0.084393, 0.074853, 0.063297, 0.037541, 0.130744]"
COc1ccc(C(O)(c2cccnc2)C(Cl)(Cl)Cl)cc1,"[-0.134661, -0.212845, 0.267757, -0.210972, -0.094022, -0.040731, 0.202484, -0.535949, -0.034135, -0.066211, -0.144412, 0.095825, -0.344324, 0.079282, 0.236117, -0.112409, -0.101595, -0.096436, -0.09701, -0.233409, 0.097709, 0.11137, 0.097428, 0.131633, 0.118582, 0.391283, 0.110097, 0.119837, 0.084337, 0.095895, 0.095148, 0.124337]"
CC[C@@H](NC=CC1=CCCCC1)c1c(O)[nH]c(=O)[nH]c1=O,"[-0.317471, -0.142036, 0.178944, -0.383871, 0.05355, -0.306055, 0.088407, -0.196612, -0.109646, -0.121227, -0.114959, -0.153229, -0.350171, 0.48612, -0.450442, -0.497058, 0.714019, -0.610312, -0.499297, 0.561188, -0.553336, 0.102798, 0.095461, 0.089726, 0.080823, 0.075741, 0.065156, 0.254108, 0.086741, 0.105963, 0.089288, 0.068962, 0.064993, 0.066778, 0.061264, 0.066781, 0.062999, 0.073325, 0.071822, 0.423094, 0.358414, 0.359257]"
NCC1Cc2c([nH]c3ccc(C(=O)Nc4cccnc4)cc23)C(=O)N1,"[-0.680065, 0.012244, 0.150357, -0.197211, -0.012072, -8.7e-05, -0.290944, 0.185997, -0.186188, -0.118506, -0.083515, 0.538729, -0.525402, -0.419008, 0.207009, -0.156391, -0.132601, 0.063977, -0.32748, -0.006276, -0.119289, -0.041381, 0.512132, -0.592432, -0.443672, 0.287436, 0.277897, 0.044353, 0.076015, 0.039647, 0.094832, 0.108841, 0.325056, 0.130328, 0.110568, 0.307614, 0.124464, 0.120089, 0.083947, 0.105624, 0.119784, 0.305581]"
Cc1nc(C(F)(F)F)c(-c2ncnn2-c2ccc(Cl)cc2)s1,"[-0.399334, 0.283636, -0.354159, -0.018985, 0.753821, -0.242875, -0.235261, -0.241492, -0.086753, 0.238643, -0.42713, 0.158284, -0.308671, 0.079977, 0.132575, -0.127421, -0.141548, 0.157901, -0.131615, -0.138448, -0.142539, 0.071681, 0.155383, 0.149082, 0.146914, 0.129162, 0.134274, 0.140089, 0.140471, 0.12434]"
COC(=O)c1ccccc1-n1cccc1C(=O)OC,"[-0.129428, -0.246139, 0.590776, -0.517571, -0.125869, -0.093928, -0.092663, -0.07007, -0.132609, 0.156849, -0.029004, -0.013528, -0.203594, -0.176033, -0.056682, 0.536054, -0.525506, -0.250949, -0.125289, 0.111752, 0.106935, 0.10628, 0.118641, 0.112913, 0.112342, 0.13178, 0.121421, 0.131251, 0.14009, 0.101759, 0.109291, 0.100728]"
CC(C)C(c1ccoc1)S(=O)(=O)c1ccccc1,"[-0.373174, 0.111234, -0.354953, -0.180503, 0.013381, -0.253896, 0.020656, -0.125874, -0.007105, 1.036047, -0.597392, -0.579131, -0.102657, -0.082406, -0.088428, -0.067563, -0.090023, -0.078893, 0.106349, 0.104601, 0.113073, 0.044068, 0.106696, 0.115575, 0.105034, 0.119439, 0.149121, 0.117995, 0.131987, 0.123032, 0.115163, 0.111319, 0.115798, 0.121431]"
O=C(OC)/C=C(/Cc1cc(C/C=C/[C@H]([C@@H](O)C)C)ccc1)C,"[-0.560964, 0.620554, -0.241539, -0.129089, -0.389578, 0.265787, -0.231185, 0.122583, -0.219591, 0.118977, -0.167281, -0.094835, -0.147883, -0.002553, 0.275025, -0.583665, -0.387193, -0.352837, -0.165049, -0.087712, -0.162647, -0.390295, 0.10047, 0.105846, 0.099999, 0.134622, 0.107094, 0.103007, 0.10959, 0.08888, 0.090011, 0.092975, 0.091109, 0.05763, 0.01164, 0.375223, 0.118515, 0.10838, 0.114552, 0.10474, 0.102624, 0.105532, 0.105612, 0.103404, 0.106864, 0.12867, 0.131354, 0.112628]"
Cc1csc(C(=O)Nc2nnc(SCc3ccccn3)s2)c1,"[-0.363244, 0.160064, -0.250784, 0.126014, -0.141925, 0.55576, -0.493965, -0.399295, 0.295704, -0.301939, -0.208649, 0.069586, -0.014323, -0.204148, 0.258327, -0.181982, -0.035592, -0.156323, 0.094955, -0.389732, 0.046559, -0.179393, 0.123509, 0.123447, 0.121752, 0.162128, 0.333876, 0.143435, 0.128675, 0.120435, 0.113287, 0.117634, 0.087702, 0.138444]"
Clc1cc([N+]([O-])=O)c(N)c(NC(=O)CCc2ccccc2)c1,"[-0.107526, 0.13482, -0.177097, -0.047432, 0.589109, -0.414672, -0.404122, 0.220317, -0.599665, 0.11836, -0.44481, 0.588954, -0.571358, -0.264634, -0.14744, 0.098098, -0.148587, -0.084743, -0.102781, -0.094202, -0.155426, -0.17844, 0.145276, 0.333376, 0.340989, 0.317788, 0.12601, 0.097749, 0.093835, 0.090468, 0.107726, 0.098778, 0.099083, 0.102784, 0.10607, 0.133347]"
Brc1c(C=NNO)cc2c(c1)OCO2,"[-0.132486, 0.070998, 0.010083, 0.03223, -0.210167, -0.081185, -0.465731, -0.226095, 0.156415, 0.175301, -0.242145, -0.24472, 0.224887, -0.249537, 0.094044, 0.256843, 0.377215, 0.146655, 0.154528, 0.079355, 0.073512]"
Cc1cccc([C@H]2CC[C@]3(C)[C@@H](C=NOCCN)CC[C@]3(O)C2)c1,"[-0.374512, 0.17327, -0.184508, -0.084259, -0.17381, 0.086458, 0.002209, -0.158645, -0.168037, 0.073316, -0.37224, -0.049393, 0.048044, -0.177525, -0.181236, 0.021625, 0.031485, -0.686203, -0.150782, -0.202154, 0.309503, -0.562269, -0.255156, -0.218749, 0.117455, 0.118314, 0.118487, 0.108897, 0.101355, 0.104859, 0.059789, 0.063415, 0.085052, 0.078934, 0.073382, 0.118465, 0.107945, 0.10447, 0.071828, 0.087787, 0.076606, 0.066838, 0.065483, 0.038778, 0.270081, 0.280395, 0.069924, 0.076173, 0.082963, 0.098961, 0.336708, 0.094134, 0.087275, 0.088816]"
OC(c1ncc[nH]1)(c1ncc[nH]1)[C@@H]1CN2CCC1CC2,"[-0.551398, 0.17444, 0.264673, -0.410772, -0.055229, -0.071779, -0.249542, 0.237649, -0.446144, -0.049415, -0.084633, -0.256209, -0.104306, -0.053024, -0.249164, -0.015592, -0.183736, 0.017349, -0.182174, -0.018578, 0.384837, 0.119835, 0.12613, 0.320345, 0.114689, 0.126232, 0.303885, 0.068858, 0.071947, 0.060842, 0.061371, 0.057664, 0.067672, 0.072376, 0.057606, 0.07257, 0.073442, 0.065068, 0.062217]"
CC1CCc2c(Cl)cc3c(c2C(=O)C1)OCCO3,"[-0.366752, 0.088802, -0.157411, -0.161467, 0.026165, 0.092003, -0.125235, -0.254551, 0.157947, 0.11925, -0.164448, 0.492972, -0.473043, -0.299301, -0.218059, 0.016186, 0.011767, -0.234015, 0.105231, 0.106271, 0.104077, 0.048079, 0.07579, 0.080367, 0.090897, 0.086687, 0.151451, 0.11882, 0.126782, 0.096661, 0.077134, 0.099176, 0.081766]"
CCOC(=O)N1CCN(C/C(Cl)=C/c2ccccc2)CC1,"[-0.372524, 0.131714, -0.325928, 0.651271, -0.614235, -0.222788, -0.035385, -0.048886, -0.20295, -0.096343, 0.130413, -0.13218, -0.224343, 0.116495, -0.14707, -0.092569, -0.10872, -0.094001, -0.146215, -0.049746, -0.036365, 0.119576, 0.111979, 0.118983, 0.066544, 0.0623, 0.101334, 0.075626, 0.073947, 0.0625, 0.074468, 0.098827, 0.13186, 0.108252, 0.103538, 0.10364, 0.105219, 0.107985, 0.081753, 0.067839, 0.078083, 0.066104]"
O1NC(c2c(C)cccc2)=NC1c1c(OC)c(OC)ccc1,"[-0.239463, -0.28179, 0.360006, -0.061582, 0.143148, -0.37743, -0.162305, -0.080829, -0.108317, -0.115789, -0.474012, 0.28764, -0.084123, 0.114967, -0.173999, -0.131178, 0.142522, -0.18965, -0.1329, -0.227946, -0.110046, -0.143012, 0.277987, 0.126356, 0.123212, 0.110225, 0.111893, 0.103719, 0.108808, 0.114257, 0.053821, 0.092815, 0.097338, 0.094321, 0.096234, 0.108481, 0.096157, 0.119302, 0.105368, 0.105791]"
Cc1ncc2c(Br)c(C(C)C)sc2n1,"[-0.43739, 0.475162, -0.416462, 0.125695, -0.082301, -0.007957, -0.061548, -0.008791, 0.110429, -0.358525, -0.359196, 0.019628, 0.196403, -0.43136, 0.142999, 0.141748, 0.137305, 0.090825, 0.066683, 0.116183, 0.111633, 0.10017, 0.110777, 0.116812, 0.101077]"
Nc1cc(F)c(N2CC(=O)Nc3ccccc32)c(F)c1,"[-0.648914, 0.377081, -0.394852, 0.273017, -0.137809, -0.123636, -0.132513, -0.157455, 0.571012, -0.576861, -0.397363, 0.14466, -0.196458, -0.118574, -0.109146, -0.182717, 0.093359, 0.280413, -0.139693, -0.399117, 0.335758, 0.335803, 0.158385, 0.118293, 0.102219, 0.325539, 0.122576, 0.103953, 0.106253, 0.109747, 0.157039]"
Fc1ccc(C2(Cc3nnn[nH]3)C3CC4CC(C3)CC2C4)cc1,"[-0.177606, 0.292621, -0.22851, -0.105017, 0.027847, 0.064881, -0.277423, 0.350708, -0.351312, -0.119567, -0.12644, -0.183722, -0.01051, -0.188062, 0.044169, -0.194262, 0.043369, -0.192421, -0.192089, -0.015236, -0.186912, -0.098333, -0.236533, 0.141721, 0.108138, 0.130068, 0.121398, 0.346264, 0.056054, 0.06949, 0.078222, 0.049808, 0.071562, 0.071075, 0.050163, 0.078031, 0.080251, 0.08349, 0.074178, 0.046373, 0.07853, 0.070712, 0.109625, 0.145208]"
CCNC(CC1CC1)c1c(CC)oc2ccccc12,"[-0.346658, 0.068738, -0.46134, 0.161878, -0.217472, 0.002241, -0.242837, -0.245348, -0.141127, 0.199523, -0.142949, -0.316502, -0.224305, 0.199647, -0.205032, -0.101125, -0.127685, -0.118375, -0.033612, 0.104116, 0.102497, 0.103578, 0.028259, 0.057394, 0.238476, 0.049766, 0.089228, 0.076661, 0.070199, 0.107369, 0.10888, 0.10985, 0.105031, 0.100379, 0.091079, 0.10593, 0.109204, 0.095599, 0.133019, 0.101176, 0.10093, 0.103719]"
O=c1ccccn1C/C(O)=N/S(=O)(=O)N1CCc2ccccc21,"[-0.585182, 0.482776, -0.263148, 0.00568, -0.195328, 0.033859, -0.042026, -0.162744, 0.574034, -0.487365, -0.62239, 1.283639, -0.561852, -0.587318, -0.320273, 0.00589, -0.167509, 0.027289, -0.14343, -0.134609, -0.089624, -0.201957, 0.161443, 0.150241, 0.123912, 0.129781, 0.125106, 0.134637, 0.137549, 0.396862, 0.071939, 0.081824, 0.097392, 0.096804, 0.110293, 0.101001, 0.104569, 0.128233]"
CC(C)(C)CN(c1cccnc1)S(=O)(=O)c1cccc(C(N)=O)c1,"[-0.383742, 0.248144, -0.386494, -0.382816, -0.07384, -0.30934, 0.149343, -0.117264, -0.135466, 0.073251, -0.328094, 0.012248, 1.103679, -0.545065, -0.545055, -0.096659, -0.065245, -0.070532, -0.086428, -0.034446, 0.596978, -0.694534, -0.56576, -0.090649, 0.108165, 0.10948, 0.112226, 0.108697, 0.104742, 0.11114, 0.111627, 0.100603, 0.091012, 0.084285, 0.080048, 0.12632, 0.120528, 0.083905, 0.095502, 0.121443, 0.120504, 0.118941, 0.336135, 0.354482, 0.128002]"
O=C(O)c1cccn1Cc1nncn1-c1ccccc1F,"[-0.561618, 0.62277, -0.54064, -0.059317, -0.168932, -0.202564, -0.067753, 0.042784, -0.112203, 0.234712, -0.275008, -0.263881, 0.085325, -0.075622, 0.039932, -0.133113, -0.103204, -0.057972, -0.214082, 0.232344, -0.138454, 0.421756, 0.141029, 0.136791, 0.120732, 0.116681, 0.130026, 0.139396, 0.123933, 0.117559, 0.118726, 0.149866]"
C=CCON=C(C)C(=O)NCC1=NO[C@@H](C(C)(C)C)C1,"[-0.329474, -0.067139, 0.03659, -0.112048, -0.240585, 0.154554, -0.38946, 0.504342, -0.560844, -0.397857, -0.041752, 0.179652, -0.234972, -0.161389, 0.133728, 0.210106, -0.384086, -0.382487, -0.386224, -0.260183, 0.134361, 0.138922, 0.099908, 0.076172, 0.078878, 0.133631, 0.14003, 0.140362, 0.319056, 0.096048, 0.104383, 0.055715, 0.103157, 0.117992, 0.109537, 0.106024, 0.107031, 0.115384, 0.112452, 0.110131, 0.106233, 0.116295, 0.107828]"
CCN1c2ccc(N)cc2N(COC)CC1C(C)C,"[-0.36253, 0.027207, -0.182284, 0.057847, -0.165962, -0.260848, 0.291796, -0.670958, -0.339277, 0.11963, -0.202105, 0.146847, -0.25038, -0.136423, -0.086699, 0.062907, 0.083987, -0.366314, -0.366016, 0.109288, 0.105497, 0.106114, 0.056471, 0.060203, 0.10559, 0.114234, 0.30799, 0.307863, 0.118789, 0.03505, 0.054836, 0.083005, 0.105124, 0.082089, 0.087159, 0.064608, 0.038597, 0.047124, 0.104695, 0.102845, 0.098936, 0.100424, 0.103696, 0.099351]"
Clc1c(C2N=C(NC(=O)OC)N(C)C2)c(Cl)ccc1,"[-0.078381, 0.120312, -0.054972, 0.136461, -0.564435, 0.4742, -0.512551, 0.724846, -0.558084, -0.288185, -0.121966, -0.166281, -0.212367, -0.078948, 0.122629, -0.117872, -0.168244, -0.055067, -0.169845, 0.066374, 0.34279, 0.104085, 0.103462, 0.11245, 0.108671, 0.092257, 0.104552, 0.085171, 0.080264, 0.125633, 0.117454, 0.125588]"
O=C1C(=NO)C(c2ccccc2)(c2ccccc2)OC1(C)C,"[-0.398277, 0.360142, 0.002714, -0.06904, -0.338134, 0.183113, 0.023986, -0.131214, -0.096978, -0.103321, -0.096514, -0.133074, 0.022774, -0.117872, -0.094802, -0.1052, -0.093643, -0.137484, -0.326057, 0.278683, -0.412494, -0.40908, 0.387792, 0.107675, 0.103602, 0.101243, 0.105931, 0.095152, 0.109403, 0.104831, 0.103069, 0.105411, 0.09687, 0.128718, 0.121991, 0.132653, 0.13251, 0.127723, 0.127198]"
C=CC[C@]1(C(=O)OC)C(=O)C[C@H]2CC[C@@H]1N2Cc1ccccc1,"[-0.32912, -0.020777, -0.160587, -0.137623, 0.573788, -0.525673, -0.221357, -0.128691, 0.483726, -0.465242, -0.309377, 0.126547, -0.182502, -0.188558, 0.080123, -0.235234, -0.070436, 0.085019, -0.160739, -0.090961, -0.111471, -0.096326, -0.138566, 0.133873, 0.124339, 0.082336, 0.090561, 0.097734, 0.103141, 0.107672, 0.106922, 0.122409, 0.126982, 0.060275, 0.09037, 0.07888, 0.08966, 0.085631, 0.064308, 0.062693, 0.082903, 0.104656, 0.099326, 0.102732, 0.103555, 0.103079]"
CCCn1c(O)c(C(=O)Nc2cccnc2)c(=O)c2c1CCC(C)C2,"[-0.324353, -0.108336, -0.037692, -0.146772, 0.41014, -0.47392, -0.397509, 0.601937, -0.519872, -0.421535, 0.20893, -0.161031, -0.137227, 0.061137, -0.328883, 0.00039, 0.403041, -0.543757, -0.133514, 0.160214, -0.186114, -0.148988, 0.082133, -0.359679, -0.171605, 0.111715, 0.106612, 0.102455, 0.08575, 0.079854, 0.080918, 0.097504, 0.398277, 0.297003, 0.125395, 0.117778, 0.081735, 0.106743, 0.094482, 0.095011, 0.078353, 0.079142, 0.048928, 0.097973, 0.104758, 0.102639, 0.09222, 0.087619]"
CCCCNC(=O)C(C)S(=O)(=O)c1ncccc1Br,"[-0.32846, -0.072722, -0.154378, 0.032777, -0.42472, 0.547978, -0.53791, -0.20624, -0.337976, 1.0446, -0.555985, -0.577636, 0.022584, -0.287362, 0.098678, -0.103959, -0.070444, 0.065905, -0.058705, 0.09835, 0.097139, 0.096758, 0.062546, 0.065623, 0.076009, 0.074478, 0.077973, 0.06298, 0.303611, 0.138435, 0.115902, 0.132321, 0.127317, 0.102918, 0.1339, 0.137717]"
CC(c1ccccc1)n1nnnc1N1CC2C3CCC(O3)C2C1,"[-0.383602, 0.130084, 0.042025, -0.14401, -0.092176, -0.106178, -0.088872, -0.127427, 0.002196, -0.143473, -0.091894, -0.356293, 0.32612, -0.239734, -0.048885, -0.078715, 0.165847, -0.192892, -0.198704, 0.161714, -0.353478, -0.074209, -0.048956, 0.124242, 0.13277, 0.123401, 0.071088, 0.105713, 0.104413, 0.105874, 0.108274, 0.101482, 0.073633, 0.096042, 0.075668, 0.069329, 0.085247, 0.091495, 0.082574, 0.088755, 0.072506, 0.069606, 0.075546, 0.083853]"
Cc1nc2ccc(Br)cn2c1C(C)CN,"[-0.37524, 0.204777, -0.520284, 0.274597, -0.165097, -0.134725, 0.052091, -0.117719, -0.061149, 0.014128, -0.029093, 0.028102, -0.35891, 0.053581, -0.683672, 0.119679, 0.133931, 0.123161, 0.145741, 0.127771, 0.123877, 0.067917, 0.101289, 0.109111, 0.10692, 0.06562, 0.028946, 0.281481, 0.283168]"
CN(Cc1ccc(Cl)cc1)S(=O)(=O)CC#N,"[-0.216007, -0.275118, -0.05768, 0.073741, -0.11337, -0.157452, 0.156697, -0.142058, -0.155627, -0.120905, 1.14513, -0.557961, -0.564659, -0.343766, 0.35874, -0.422551, 0.111517, 0.117337, 0.106432, 0.098907, 0.077084, 0.11943, 0.131634, 0.129876, 0.115906, 0.194995, 0.189728]"
CNc1snc(C)c1C(=O)N1CCCC1C1CCCN1C,"[-0.166735, -0.264281, 0.173444, 0.086437, -0.455572, 0.313392, -0.391229, -0.324646, 0.508845, -0.594847, -0.18905, -0.008534, -0.135396, -0.176974, 0.071726, 0.069058, -0.187796, -0.14076, -0.028591, -0.216919, -0.22648, 0.101031, 0.096564, 0.118744, 0.293469, 0.141634, 0.13145, 0.134366, 0.079984, 0.064744, 0.077887, 0.083383, 0.088243, 0.07918, 0.050766, 0.050565, 0.080356, 0.066911, 0.070436, 0.071461, 0.070771, 0.053065, 0.096117, 0.083064, 0.100717]"
O=C(NN=COCC)c1ccc(N=NN(C)C)cc1,"[-0.530787, 0.510296, -0.280101, -0.250238, 0.18963, -0.230387, 0.120279, -0.369512, -0.057535, -0.090259, -0.16422, 0.183939, -0.274533, -0.062111, 0.092805, -0.260449, -0.267947, -0.157753, -0.108023, 0.278924, 0.095302, 0.062991, 0.061314, 0.118101, 0.114528, 0.114724, 0.11651, 0.113228, 0.114064, 0.119773, 0.113129, 0.115693, 0.112908, 0.127622, 0.11863, 0.109464]"
CC(C)OC(=O)C1(c2ccccc2)CC1CN(C)C,"[-0.415659, 0.320558, -0.415663, -0.328209, 0.594346, -0.522733, -0.072132, 0.075532, -0.142353, -0.095363, -0.107093, -0.097115, -0.142706, -0.266571, -0.050617, -0.041883, -0.140722, -0.229656, -0.221627, 0.119397, 0.125809, 0.121877, 0.040662, 0.123423, 0.117558, 0.125213, 0.113929, 0.104053, 0.103288, 0.103049, 0.111633, 0.12315, 0.122389, 0.088238, 0.051197, 0.068826, 0.096979, 0.074581, 0.096607, 0.071951, 0.096113, 0.099742]"
O=C1N(C)c2n(C)ncc2C(=O)Nc2c1cccc2,"[-0.500663, 0.503234, -0.175013, -0.21232, 0.146895, 0.155301, -0.245493, -0.315737, -0.007009, -0.23429, 0.589242, -0.560435, -0.460021, 0.204486, -0.126768, -0.094116, -0.097251, -0.074843, -0.172494, 0.124833, 0.115587, 0.114584, 0.128059, 0.137637, 0.121446, 0.134589, 0.331254, 0.116698, 0.11372, 0.110823, 0.128066]"
O=C(O)CC(NCC(=O)P(=O)(O)O)C(=O)O,"[-0.581306, 0.718443, -0.559492, -0.344233, 0.036466, -0.427393, -0.074212, 0.226053, -0.369012, 1.273266, -0.779067, -0.681839, -0.677298, 0.652983, -0.570002, -0.544128, 0.438318, 0.143616, 0.154298, 0.094043, 0.261566, 0.113378, 0.1203, 0.46922, 0.470979, 0.435051]"
s1c(C(=O)NCc2occc2)cc2c1CSC2,"[0.070342, -0.114911, 0.55837, -0.559672, -0.405979, -0.045691, 0.179218, -0.16019, 0.01747, -0.206337, -0.246603, -0.175088, 0.052386, -0.019954, -0.150491, -0.139617, -0.154878, 0.306638, 0.101098, 0.094972, 0.115306, 0.146155, 0.14596, 0.136663, 0.114677, 0.115549, 0.11415, 0.110457]"
COC(=O)c1csc2cc(-c3cnccn3)cnc12,"[-0.127442, -0.250805, 0.609726, -0.521416, -0.132826, -0.152291, 0.081355, -0.027153, -0.107983, -0.014909, 0.171395, 0.014588, -0.281051, 0.04245, 0.055339, -0.311239, 0.077553, -0.330271, 0.184335, 0.104142, 0.106621, 0.113674, 0.170943, 0.129086, 0.10277, 0.09948, 0.102331, 0.091595]"
COc1ccccc1C(C)NCC(=O)c1c(C)[nH]c2ccccc12,"[-0.130586, -0.208029, 0.209852, -0.242298, -0.083186, -0.140168, -0.115376, -0.054893, 0.171098, -0.374943, -0.404529, -0.098952, 0.449826, -0.513031, -0.260643, 0.302121, -0.403891, -0.337241, 0.158745, -0.19859, -0.110042, -0.122373, -0.134013, 0.000589, 0.094578, 0.108549, 0.095543, 0.114558, 0.103672, 0.102373, 0.097866, 0.033368, 0.108275, 0.118943, 0.115959, 0.241506, 0.067847, 0.079189, 0.14186, 0.125867, 0.143121, 0.334115, 0.12067, 0.102182, 0.100308, 0.090199]"
CC(C)c1cn2c(=O)c3cc(C(=O)O)ccc3nc2s1,"[-0.360851, 0.107322, -0.361917, -0.009306, -0.076002, -0.107953, 0.498428, -0.514124, -0.14941, -0.051189, -0.089352, 0.644014, -0.565032, -0.552607, -0.060864, -0.166776, 0.264874, -0.467445, 0.294597, 0.027303, 0.115174, 0.107552, 0.112137, 0.069495, 0.109928, 0.118306, 0.115549, 0.141749, 0.121281, 0.431721, 0.123263, 0.130134]"
S1(=O)(=O)CC(OP(=O)(c2ccccc2)c2ccccc2)CC1,"[1.176028, -0.630451, -0.622172, -0.38672, 0.271295, -0.435674, 1.019497, -0.729496, -0.202633, -0.067541, -0.090565, -0.069923, -0.09574, -0.063066, -0.185707, -0.068409, -0.094083, -0.073578, -0.09859, -0.069521, -0.164841, -0.301202, 0.154045, 0.160487, 0.063386, 0.101361, 0.108912, 0.108247, 0.110603, 0.117376, 0.106288, 0.106685, 0.106292, 0.109859, 0.116106, 0.10262, 0.114278, 0.145216, 0.151331]"
c1ccc(-c2ccc(C34CNCC(CO3)O4)cc2)cc1,"[-0.108951, -0.094218, -0.144559, 0.063974, 0.062325, -0.139323, -0.114069, -0.016532, 0.395182, -0.118054, -0.400365, -0.065289, 0.155895, 0.002352, -0.338361, -0.364846, -0.108474, -0.142214, -0.14575, -0.094458, 0.102375, 0.103556, 0.105889, 0.109448, 0.108203, 0.086404, 0.066694, 0.250916, 0.072513, 0.056775, 0.073079, 0.074323, 0.0728, 0.110862, 0.110243, 0.108181, 0.103476]"
O=C(c1cccc(C(=O)N2CCCCC2)c1F)N1CCCCC1,"[-0.546901, 0.482822, -0.146661, -0.081779, -0.105356, -0.080357, -0.144058, 0.488367, -0.557392, -0.178278, -0.013533, -0.1442, -0.122526, -0.147529, -0.016953, 0.24383, -0.132647, -0.166986, -0.026238, -0.14454, -0.117449, -0.146763, -0.023487, 0.118523, 0.114515, 0.118453, 0.087772, 0.066867, 0.083945, 0.075468, 0.069299, 0.067361, 0.079137, 0.086998, 0.061945, 0.06349, 0.058535, 0.067261, 0.085224, 0.073607, 0.073555, 0.067174, 0.076715, 0.075704, 0.087807, 0.069261]"
COc1cccc(OC)c1C(=O)Nc1nnc(C2=COCCO2)o1,"[-0.127591, -0.248265, 0.26968, -0.247561, -0.031133, -0.261476, 0.261404, -0.201627, -0.132046, -0.285907, 0.596631, -0.478218, -0.460677, 0.514553, -0.341849, -0.300795, 0.298721, 0.019439, -0.024397, -0.179832, 0.012314, 0.017061, -0.226769, -0.246166, 0.086752, 0.105562, 0.097016, 0.134822, 0.112495, 0.125359, 0.1027, 0.114563, 0.09967, 0.341645, 0.127103, 0.081853, 0.097471, 0.077598, 0.099899]"
OCC1CC(O)C(O)C(OC2C(O)CNC(CO)C2O)O1,"[-0.548965, 0.061719, 0.175699, -0.286711, 0.219477, -0.571155, 0.110516, -0.561951, 0.289849, -0.33861, 0.077542, 0.185206, -0.569308, -0.063628, -0.455758, 0.063633, 0.052894, -0.529998, 0.150973, -0.540155, -0.357901, 0.369461, 0.053555, 0.075047, 0.029095, 0.10031, 0.099919, 0.045079, 0.374313, 0.067966, 0.377414, 0.036893, 0.059884, 0.068272, 0.369599, 0.046259, 0.080382, 0.250861, 0.046554, 0.055153, 0.049979, 0.376884, 0.040816, 0.362936]"
Cc1ccc2[nH]c3c(c2c1)C(C)C1CN(C)CCC1C3,"[-0.368396, 0.13122, -0.181596, -0.200739, 0.15252, -0.351952, 0.157285, -0.140805, -0.025994, -0.209292, 0.049136, -0.358582, -0.051838, -0.059995, -0.181476, -0.227887, -0.024396, -0.182688, 0.014321, -0.212868, 0.110757, 0.109022, 0.111832, 0.101857, 0.116457, 0.316295, 0.105809, 0.050829, 0.105003, 0.104843, 0.100956, 0.063818, 0.06848, 0.041422, 0.096491, 0.095922, 0.072765, 0.066591, 0.039209, 0.078461, 0.07715, 0.055908, 0.090893, 0.093252]"
NC(C1=CCCCCC1)c1ccc(Br)s1,"[-0.706069, 0.14727, 0.02515, -0.165445, -0.103122, -0.118838, -0.122429, -0.114743, -0.154558, -0.019186, -0.166917, -0.161427, 0.002719, -0.06865, 0.046087, 0.277981, 0.291024, 0.07436, 0.09138, 0.070933, 0.072121, 0.060367, 0.067876, 0.06251, 0.063551, 0.063911, 0.05972, 0.072136, 0.081152, 0.132289, 0.138846]"
Cn1cccc1C(=O)OCC(C)(C)C1OCC(C)(C)CO1,"[-0.234152, 0.101031, -0.078669, -0.210873, -0.183122, -0.07516, 0.540765, -0.543818, -0.263954, 0.020016, 0.112768, -0.379797, -0.373273, 0.302518, -0.304998, 0.023146, 0.159028, -0.390689, -0.384912, 0.014751, -0.333047, 0.120027, 0.118471, 0.118792, 0.123871, 0.130193, 0.133131, 0.075145, 0.070501, 0.113734, 0.112584, 0.106971, 0.111224, 0.106959, 0.114747, 0.012087, 0.074668, 0.052698, 0.108917, 0.109844, 0.1087, 0.110931, 0.110051, 0.107082, 0.049817, 0.081297]"
Cc1ccc(Nc2nnc(C(O)C(O)C(O)CO)s2)cc1,"[-0.375549, 0.139458, -0.1396, -0.188537, 0.231217, -0.346398, 0.303886, -0.293758, -0.21254, 0.095365, 0.158423, -0.525869, 0.117248, -0.542903, 0.143744, -0.572586, 0.042344, -0.554131, -0.070433, -0.204993, -0.145345, 0.116714, 0.116158, 0.115708, 0.111249, 0.112084, 0.31549, 0.074565, 0.376052, 0.04294, 0.382381, 0.053803, 0.389465, 0.057108, 0.059807, 0.388991, 0.117261, 0.111179]"
O=C(Cn1ncc(=O)c2ccccc12)Oc1cc(Cl)ccc1Cl,"[-0.484682, 0.608144, -0.207786, 0.088151, -0.198615, -0.078018, 0.380331, -0.501551, -0.100873, -0.07368, -0.10424, -0.045705, -0.180657, 0.119702, -0.278879, 0.220331, -0.234799, 0.169168, -0.125462, -0.149217, -0.109087, 0.036993, -0.072896, 0.152078, 0.133725, 0.127804, 0.120885, 0.115447, 0.116764, 0.120975, 0.162177, 0.135942, 0.137531]"
N[C@](C(=O)O)(c1ccc(P(=O)(O)O)cc1)C1CC1,"[-0.709089, 0.117978, 0.61872, -0.543521, -0.53517, 0.073089, -0.124729, -0.052422, -0.236498, 1.358564, -0.832809, -0.699398, -0.6982, -0.060741, -0.138616, -0.049422, -0.239869, -0.237218, 0.299786, 0.307056, 0.433921, 0.109741, 0.121624, 0.460687, 0.458903, 0.11921, 0.117217, 0.093841, 0.113931, 0.118441, 0.117457, 0.117538]"
COc1ccc(OC)c(C(C)(C)C2CCNC2)c1,"[-0.128268, -0.226439, 0.237407, -0.209159, -0.214119, 0.178305, -0.187414, -0.136774, -0.019391, 0.17921, -0.380333, -0.381514, -0.03226, -0.189926, 0.018198, -0.451448, -0.020479, -0.27431, 0.093672, 0.092922, 0.105885, 0.128989, 0.117063, 0.105393, 0.09115, 0.093379, 0.092131, 0.105158, 0.112139, 0.103051, 0.111454, 0.111186, 0.046345, 0.075954, 0.071439, 0.062674, 0.049373, 0.235621, 0.060679, 0.067798, 0.105262]"
S1C(c2cc3c(cc2)OCO3)([C@H]2COC(=O)C2)SCCC1,"[-0.127796, 0.06374, 0.033062, -0.2451, 0.163762, 0.155225, -0.193146, -0.15037, -0.256026, 0.220393, -0.251878, -0.035193, 0.031869, -0.286407, 0.621714, -0.539526, -0.329447, -0.11019, -0.144137, -0.11038, -0.133543, 0.121192, 0.138013, 0.103808, 0.075481, 0.075655, 0.080618, 0.080949, 0.083517, 0.125862, 0.147836, 0.090126, 0.121152, 0.082818, 0.086255, 0.119043, 0.091051]"
Fc1c2n([C@H]3[C@H](O)[C@H](O)[C@@H](C)C3)cnc2c(N)nc1,"[-0.145658, 0.126305, 0.016276, -0.064519, 0.087115, 0.137446, -0.553097, 0.161441, -0.574659, 0.01911, -0.358846, -0.222314, 0.121066, -0.406528, 0.004354, 0.387766, -0.657764, -0.444402, -0.050879, 0.088366, 0.038088, 0.376253, 0.057562, 0.378254, 0.062985, 0.106362, 0.103596, 0.108137, 0.089419, 0.097089, 0.116994, 0.337976, 0.342536, 0.114168]"
CC(=O)N1CCC(c2nn(CCNCC(C)(C)C)c3nccnc23)C1,"[-0.477077, 0.565767, -0.590971, -0.18222, -0.010215, -0.165443, -0.012695, 0.096779, -0.308481, 0.081118, -0.056406, -0.009817, -0.425199, -0.039042, 0.244828, -0.382114, -0.385264, -0.384193, 0.187283, -0.331642, 0.064649, 0.025478, -0.271341, 0.03813, -0.044969, 0.144181, 0.147699, 0.14241, 0.057268, 0.07063, 0.083394, 0.091506, 0.08106, 0.108425, 0.08796, 0.048874, 0.079388, 0.231732, 0.043926, 0.053743, 0.108236, 0.10146, 0.106513, 0.106496, 0.107319, 0.104512, 0.110328, 0.107204, 0.10328, 0.097521, 0.09622, 0.079697, 0.072074]"
CCN1CCc2cc(OC)c(OC)cc2C1C(NC(C)=O)C(C)C,"[-0.359466, 0.016954, -0.237182, -0.018439, -0.185408, 0.081686, -0.284487, 0.154846, -0.188578, -0.131581, 0.13618, -0.228393, -0.135466, -0.228569, -0.0122, 0.037792, 0.095276, -0.436025, 0.636309, -0.467896, -0.626969, 0.063964, -0.358501, -0.363804, 0.104234, 0.105391, 0.099737, 0.056043, 0.059334, 0.072931, 0.048924, 0.09483, 0.082622, 0.114549, 0.097396, 0.109824, 0.095849, 0.102131, 0.086105, 0.085884, 0.120723, 0.047967, 0.053239, 0.293733, 0.13714, 0.150148, 0.144042, 0.046141, 0.112207, 0.106267, 0.100364, 0.103532, 0.100264, 0.108404]"
Ic1c(N=C=S)ccc(CC2=NCCN2)c1,"[-0.04999, -0.021604, 0.204328, -0.204376, 0.239731, -0.231943, -0.149218, -0.121873, 0.133455, -0.255387, 0.40238, -0.509332, 0.00615, 0.007876, -0.443706, -0.173113, 0.135211, 0.115236, 0.124438, 0.116207, 0.070918, 0.072038, 0.057883, 0.065039, 0.284784, 0.12487]"
c1csc(C(c2nccs2)N2CCNCC2)c1,"[-0.111753, -0.190902, 0.064333, -0.007897, 0.034403, 0.144439, -0.359377, 0.036831, -0.230518, 0.077774, -0.227231, -0.054876, -0.003725, -0.440789, -0.002267, -0.040975, -0.167959, 0.12184, 0.151839, 0.09004, 0.116393, 0.164254, 0.047595, 0.0771, 0.057136, 0.073954, 0.241838, 0.028537, 0.066662, 0.070196, 0.06039, 0.112713]"
Fc1cc2c(C3CCNCC3)csc2c(F)c1F,"[-0.129345, 0.200963, -0.266661, 0.052811, 0.030188, 0.026271, -0.176857, 0.034432, -0.453468, 0.019346, -0.189246, -0.226405, 0.06993, -0.123197, 0.166258, -0.111277, 0.054906, -0.102892, 0.149834, 0.057682, 0.080374, 0.084702, 0.039615, 0.048867, 0.240606, 0.049885, 0.064354, 0.078025, 0.080868, 0.149434]"
O=C(O)c1sc2c(c1-c1nc3ccccc3s1)CCNC2,"[-0.533602, 0.665429, -0.542594, -0.172665, 0.094009, -0.035517, 0.031874, -0.028059, 0.201673, -0.370057, 0.177496, -0.150086, -0.101768, -0.094815, -0.127985, -0.010257, -0.014857, -0.171748, 0.02115, -0.427777, -0.000537, 0.428427, 0.126403, 0.109819, 0.110301, 0.120808, 0.095077, 0.092576, 0.071238, 0.040157, 0.252477, 0.083512, 0.059899]"
Cc1nc(N2CCCC3(CNC(=O)O3)C2)c2c(C)noc2n1,"[-0.435739, 0.509533, -0.497785, 0.370207, -0.153921, -0.02206, -0.135246, -0.21463, 0.281306, -0.048907, -0.476429, 0.720892, -0.606912, -0.351887, -0.118336, -0.290363, 0.265809, -0.391602, -0.270273, -0.093146, 0.390152, -0.513059, 0.143103, 0.146784, 0.138885, 0.060324, 0.083744, 0.089503, 0.096287, 0.108075, 0.090572, 0.083805, 0.079015, 0.347727, 0.0999, 0.091107, 0.13943, 0.14323, 0.140906]"
Cc1nc(SCc2cccc(F)c2)[nH]c(=O)c1C#N,"[-0.414713, 0.378273, -0.462502, 0.375112, -0.049229, -0.17369, 0.137232, -0.171459, -0.052356, -0.233809, 0.315337, -0.166516, -0.285279, -0.382525, 0.555868, -0.541507, -0.251495, 0.314182, -0.455594, 0.14053, 0.153272, 0.153585, 0.122893, 0.12343, 0.114385, 0.113927, 0.144738, 0.150584, 0.347325]"
P(=O)(OCC)(OCC)c1oc(-c2noc(O)c2)cc1,"[1.194355, -0.776038, -0.430754, 0.144441, -0.361656, -0.430499, 0.150165, -0.365779, -0.094534, -0.129709, 0.177717, 0.157467, -0.297722, -0.120614, 0.478314, -0.491562, -0.444023, -0.197404, -0.13583, 0.075064, 0.072146, 0.11856, 0.110076, 0.118714, 0.062025, 0.076898, 0.11761, 0.119671, 0.113736, 0.465878, 0.196141, 0.166297, 0.16085]"
O=C(Oc1c(OC)cc(/C=C2\N(C)C(NC(=O)C)=NC2=O)cc1)C,"[-0.538369, 0.695874, -0.294059, 0.146406, 0.164289, -0.18952, -0.129437, -0.263432, 0.126443, -0.160466, 0.009086, -0.16363, -0.209347, 0.515978, -0.458503, 0.668518, -0.494967, -0.500499, -0.567204, 0.523251, -0.489533, -0.157805, -0.168015, -0.510676, 0.114184, 0.102495, 0.100755, 0.125157, 0.130781, 0.112465, 0.10878, 0.104369, 0.321004, 0.159436, 0.159211, 0.16005, 0.120301, 0.135648, 0.166476, 0.16562, 0.158885]"
O=C1NN=C2C=C(Br)C=C(Br)C12,"[-0.510652, 0.550211, -0.271502, -0.238465, 0.215341, -0.227655, 0.143964, -0.095311, -0.20702, 0.133916, -0.080457, -0.205382, 0.328008, 0.154095, 0.145041, 0.165866]"
CCC(C)(C)C(=O)c1cc2c(cc1Cl)NC(=O)C2,"[-0.320982, -0.118213, 0.114865, -0.383773, -0.365584, 0.409839, -0.447451, -0.098554, -0.13881, 0.028082, 0.204375, -0.263488, 0.132664, -0.097944, -0.424534, 0.59541, -0.559215, -0.305928, 0.099253, 0.105428, 0.099951, 0.076867, 0.063376, 0.106616, 0.106287, 0.116134, 0.118568, 0.109734, 0.11713, 0.12737, 0.147248, 0.3456, 0.150813, 0.148863]"
CCOc1ccnc(Br)c1Br,"[-0.361187, 0.115175, -0.218727, 0.277366, -0.28039, 0.137768, -0.36274, 0.22257, -0.109177, -0.092414, -0.057045, 0.119823, 0.119488, 0.117522, 0.066711, 0.070278, 0.136753, 0.098226]"
Clc1cc2c(cc1Cl)N1CCNCC1CN2,"[-0.128644, 0.072159, -0.262574, 0.158226, 0.109261, -0.263895, 0.077142, -0.126639, -0.170569, -0.031475, -0.003753, -0.440103, -0.034888, 0.071422, -0.032643, -0.388353, 0.139036, 0.128547, 0.081863, 0.066912, 0.072237, 0.046982, 0.252495, 0.058328, 0.076621, 0.049097, 0.083648, 0.064223, 0.275336]"
CCC(C)(C)C(=O)N1C(C(=O)O)CC2CCCCC12,"[-0.32488, -0.117286, 0.123303, -0.376204, -0.378289, 0.458749, -0.569538, -0.214607, 0.008873, 0.640811, -0.574948, -0.516672, -0.197007, 0.001647, -0.147951, -0.126993, -0.119258, -0.186357, 0.093177, 0.09786, 0.093413, 0.104196, 0.074617, 0.074657, 0.118418, 0.10591, 0.116818, 0.108221, 0.116416, 0.114628, 0.096887, 0.420766, 0.089144, 0.103922, 0.058545, 0.075093, 0.069148, 0.067943, 0.069525, 0.067299, 0.069737, 0.07857, 0.081251, 0.050446]"
s1c(-c2scc(N)c2N)c2c(c1)OCCO2,"[0.048186, -0.093854, -0.112786, 0.014871, -0.344817, 0.200792, -0.65366, 0.148468, -0.64262, 0.082472, 0.149457, -0.32089, -0.226855, 0.010782, 0.016372, -0.206511, 0.162421, 0.302527, 0.328742, 0.295012, 0.309234, 0.176391, 0.078322, 0.099309, 0.079281, 0.099354]"
N#CC1(c2ccccc2)CC(Nc2ccc(OCCO)nc2)C1,"[-0.46215, 0.272485, 0.10189, 0.047841, -0.146134, -0.088267, -0.101807, -0.087026, -0.143823, -0.241859, 0.18727, -0.436222, 0.162128, -0.140731, -0.237352, 0.384522, -0.279409, 0.020712, 0.086074, -0.55295, -0.414522, -0.003573, -0.257381, 0.114387, 0.107786, 0.10758, 0.106917, 0.114307, 0.115418, 0.116623, 0.057243, 0.272553, 0.116341, 0.138691, 0.072191, 0.069128, 0.054049, 0.074326, 0.369759, 0.097997, 0.110889, 0.114099]"
CS(=O)(=O)c1nsc(NC(=O)c2ccccc2F)n1,"[-0.518544, 1.123245, -0.568683, -0.56827, 0.206234, -0.391787, 0.188039, 0.342617, -0.398257, 0.56965, -0.476506, -0.178876, -0.079977, -0.116141, -0.042899, -0.218628, 0.297784, -0.142181, -0.434785, 0.183029, 0.196437, 0.182285, 0.340643, 0.122138, 0.117727, 0.118632, 0.147077]"
Nc1cc(S(=O)(=O)O)c2cccc(O)c2c1O,"[-0.646048, 0.16017, -0.164299, -0.185132, 1.288677, -0.601095, -0.618461, -0.619157, 0.089713, -0.183626, -0.056973, -0.268393, 0.300087, -0.497058, -0.144555, 0.208451, -0.47539, 0.314722, 0.320825, 0.141543, 0.458547, 0.114602, 0.113122, 0.132271, 0.427375, 0.390083]"
NCc1c(Cl)c(Cl)c(Cl)c(CN)c1Cl,"[-0.660206, 0.030069, -0.035075, 0.058276, -0.067939, 0.025569, -0.07642, 0.058146, -0.068669, -0.015856, 0.039195, -0.668318, 0.068397, -0.075388, 0.275857, 0.280309, 0.07689, 0.074841, 0.074719, 0.045598, 0.271917, 0.288087]"
CC1CC(NC2CC2)c2cc(F)cc(F)c2S1,"[-0.356839, 0.094349, -0.218748, 0.122345, -0.435334, 0.124696, -0.256214, -0.259842, 0.082929, -0.293568, 0.33025, -0.159242, -0.366563, 0.294329, -0.149073, -0.136879, -0.129669, 0.113576, 0.118617, 0.115075, 0.067769, 0.089705, 0.086714, 0.06357, 0.247012, 0.044747, 0.111099, 0.119686, 0.109579, 0.119145, 0.131685, 0.175093]"
O=C(OCC)c1cncc(/C=C/c2c(N)ncc(C)c2)c1,"[-0.557533, 0.580093, -0.285116, 0.124593, -0.365306, -0.108869, 0.084448, -0.356013, 0.072852, 0.060825, -0.148487, -0.104532, -0.05569, 0.396745, -0.676319, -0.474295, 0.039941, 0.071915, -0.366639, -0.140852, -0.084946, 0.070685, 0.069964, 0.120261, 0.117136, 0.116759, 0.099728, 0.09731, 0.12265, 0.10804, 0.33713, 0.340955, 0.088915, 0.119892, 0.116197, 0.117094, 0.11913, 0.131339]"
CNC[C@H](C(C)C)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1,"[-0.179073, -0.390078, -0.048968, 0.048848, 0.085227, -0.364027, -0.366663, -0.173707, -0.21896, 0.512349, -0.580851, -0.295899, 0.136899, -0.140083, -0.132303, 0.082698, -0.109168, 0.099648, -0.100236, -0.201881, 0.097126, 0.094828, 0.069289, 0.225835, 0.060397, 0.079956, 0.064723, 0.047059, 0.110654, 0.108054, 0.1028, 0.098691, 0.11062, 0.11009, 0.117528, 0.110813, 0.093195, 0.118586, 0.132011, 0.119561, 0.131576, 0.132835]"
CC(c1cccs1)n1c(N)cc2ccccc2c1=O,"[-0.38568, 0.173715, -0.033839, -0.138243, -0.118198, -0.191529, 0.031317, -0.224906, 0.401081, -0.6718, -0.419468, 0.137988, -0.165447, -0.074228, -0.136417, -0.081485, -0.125933, 0.478216, -0.533028, 0.132179, 0.122986, 0.119782, 0.065396, 0.134544, 0.122288, 0.150611, 0.324723, 0.342483, 0.137969, 0.109249, 0.102875, 0.10492, 0.107881]"
CC(NC(=O)C(C)(C)C#N)c1ccc(CNC(=O)C(C)(C)C#N)cc1,"[-0.383085, 0.167902, -0.439972, 0.516792, -0.558005, 0.100356, -0.377618, -0.375691, 0.295283, -0.452257, 0.035775, -0.130362, -0.139722, 0.059347, -0.021769, -0.407165, 0.511649, -0.555543, 0.101316, -0.372299, -0.380733, 0.294168, -0.451304, -0.135149, -0.133035, 0.126094, 0.121064, 0.121487, 0.048819, 0.31422, 0.136254, 0.130858, 0.13742, 0.116761, 0.137769, 0.131626, 0.107512, 0.10958, 0.074162, 0.097102, 0.315999, 0.136262, 0.119029, 0.128191, 0.139481, 0.137071, 0.129573, 0.106738, 0.108048]"
O=c1n(Cc2ccccc2)ncc(-n2nnc(C(=O)C)c2C)c1,"[-0.534697, 0.46899, 0.058682, -0.09458, 0.073766, -0.136983, -0.092967, -0.102329, -0.096534, -0.14462, -0.177866, -0.068069, 0.181603, 0.041639, -0.116378, -0.199044, -0.091118, 0.522508, -0.486035, -0.467205, 0.20629, -0.405442, -0.277604, 0.107778, 0.108423, 0.112064, 0.106293, 0.10515, 0.106382, 0.103678, 0.120259, 0.152205, 0.145123, 0.152159, 0.142425, 0.152507, 0.155474, 0.168073]"
CCC1C=CCN1C(=O)c1c[nH]c(CSc2ccccc2)nc1=O,"[-0.322025, -0.131852, 0.139303, -0.170481, -0.125545, -0.017142, -0.202321, 0.506013, -0.565438, -0.249933, 0.122532, -0.312217, 0.441279, -0.257135, -0.099969, 0.047584, -0.137994, -0.087445, -0.086684, -0.081935, -0.122086, -0.516134, 0.549591, -0.532439, 0.09807, 0.103314, 0.103017, 0.071404, 0.081657, 0.060813, 0.123705, 0.123159, 0.068829, 0.090041, 0.123322, 0.309653, 0.132629, 0.161658, 0.115821, 0.111602, 0.109251, 0.111158, 0.113371]"
NCCc1csc(-c2[nH]c(=O)[nH]c(=O)c2F)n1,"[-0.705487, 0.083897, -0.210691, 0.24151, -0.272022, 0.122071, 0.10113, 0.121799, -0.395628, 0.698399, -0.597616, -0.482695, 0.497015, -0.5166, 0.017748, -0.095796, -0.361912, 0.290942, 0.289159, 0.066463, 0.030373, 0.099756, 0.101486, 0.180564, 0.331529, 0.364607]"
O=P(O)(O)Cc1ccc(C(F)P(=O)(O)O)cc1,"[-0.840552, 1.399399, -0.706363, -0.695225, -0.475935, 0.144089, -0.146242, -0.128978, 0.031397, -0.053926, -0.162147, 1.300822, -0.799799, -0.688882, -0.681602, -0.129707, -0.144809, 0.458768, 0.455441, 0.165341, 0.171429, 0.12253, 0.115335, 0.120231, 0.467038, 0.459205, 0.120514, 0.122627]"
COc1c(F)cccc1NCc1cccc(F)c1O,"[-0.130071, -0.219365, 0.012337, 0.211338, -0.144321, -0.27327, -0.0632, -0.23223, 0.159515, -0.372055, 0.009219, -0.015296, -0.148836, -0.105937, -0.212045, 0.162288, -0.149292, 0.152589, -0.463481, 0.092103, 0.106184, 0.089715, 0.135523, 0.109601, 0.110066, 0.26177, 0.072015, 0.079706, 0.112868, 0.112268, 0.139012, 0.401282]"
OCc1cn(C2c3ccccc3C3(CCNCC3)C2O)nn1,"[-0.562817, 0.086449, 0.090204, -0.152168, 0.146019, -0.019356, -0.009429, -0.132454, -0.109652, -0.100101, -0.132382, 0.015831, 0.058646, -0.202569, 0.025725, -0.465629, 0.021071, -0.208229, 0.169311, -0.539778, -0.16579, -0.312579, 0.382232, 0.068282, 0.083837, 0.170069, 0.108415, 0.115776, 0.111421, 0.108587, 0.103983, 0.093131, 0.082538, 0.048624, 0.059699, 0.234133, 0.063931, 0.065978, 0.079998, 0.086712, 0.063503, 0.368828]"
CCOC(=O)C1CC(C)=[N+](CCC2=c3ccccc3=NC2)C1C,"[-0.36422, 0.124803, -0.282367, 0.584515, -0.519726, -0.155847, -0.249502, 0.390316, -0.44802, -0.012985, -0.032648, -0.193533, 0.057444, -0.057683, -0.122577, -0.088519, -0.055545, -0.160683, 0.236817, -0.415719, -0.090133, 0.135852, -0.389878, 0.117368, 0.119149, 0.123914, 0.069136, 0.075127, 0.126724, 0.151526, 0.149267, 0.146383, 0.190149, 0.175427, 0.119745, 0.106854, 0.105325, 0.126764, 0.092855, 0.114441, 0.114213, 0.12842, 0.123214, 0.144658, 0.086399, 0.123993, 0.12976, 0.149026]"
O=c1[nH]c(=O)n(C/C=C/CP(=O)(O)O)cc1F,"[-0.557494, 0.495296, -0.463334, 0.639737, -0.610799, -0.123166, -0.014733, -0.138987, -0.050198, -0.425365, 1.397871, -0.842805, -0.701893, -0.705028, -0.039182, 0.05031, -0.124809, 0.37069, 0.111254, 0.100188, 0.121092, 0.113048, 0.158091, 0.167016, 0.460572, 0.455223, 0.157407]"
N[C@H]1CC(=Cc2ccccc2)c2n[nH]c(C(F)(F)F)c2C1,"[-0.712443, 0.219278, -0.23237, 0.047893, -0.192534, 0.118744, -0.146572, -0.09543, -0.110946, -0.095679, -0.150525, 0.086299, -0.275994, -0.089497, -0.130576, 0.76508, -0.253886, -0.24478, -0.245717, -0.012917, -0.203393, 0.28655, 0.28211, 0.049988, 0.095053, 0.088657, 0.11135, 0.108099, 0.102964, 0.101992, 0.103901, 0.109977, 0.317424, 0.096447, 0.101455]"
O=C(NO)C1ON=C(c2c(OCC)cccc2)C1,"[-0.541357, 0.473667, -0.237295, -0.413908, 0.085669, -0.156477, -0.244916, 0.202223, -0.082913, 0.238602, -0.222824, 0.111721, -0.362888, -0.250145, -0.047912, -0.139863, -0.089429, -0.248633, 0.300384, 0.354186, 0.100915, 0.063158, 0.061832, 0.116012, 0.118771, 0.120301, 0.122342, 0.106435, 0.111259, 0.106649, 0.1205, 0.123936]"
CC(NC(=O)C(C)(C)N)c1cn(C)c2ccccc12,"[-0.385275, 0.20514, -0.431714, 0.475357, -0.565762, 0.274343, -0.39333, -0.399883, -0.729041, -0.111454, -0.122951, 0.020378, -0.218084, 0.100219, -0.196906, -0.10868, -0.134812, -0.117788, -0.028045, 0.115369, 0.113286, 0.116732, 0.072499, 0.282558, 0.113305, 0.117801, 0.120397, 0.115226, 0.119987, 0.121347, 0.294591, 0.293312, 0.119575, 0.123243, 0.106864, 0.106517, 0.111191, 0.099558, 0.099915, 0.105017]"
CSc1cc(C(=O)NC2CCC(N(C)C)C2)ccc1F,"[-0.352855, -0.057608, -0.061945, -0.123359, -0.041003, 0.537904, -0.585362, -0.456549, 0.188049, -0.178557, -0.176085, 0.128449, -0.177102, -0.227207, -0.2264, -0.247991, -0.083282, -0.213477, 0.257773, -0.143503, 0.142889, 0.149514, 0.129189, 0.118116, 0.315184, 0.047195, 0.083132, 0.085352, 0.082351, 0.079011, 0.022824, 0.07336, 0.101522, 0.094394, 0.099442, 0.099141, 0.073346, 0.093511, 0.080159, 0.124504, 0.145971]"
C=CCN1C(=O)Oc2ccc(Cl)cc2[C@@H]1NC(=O)OCC,"[-0.327188, -0.055086, -0.010573, -0.262528, 0.663332, -0.582835, -0.283993, 0.228777, -0.167027, -0.132176, 0.140893, -0.137081, -0.167242, -0.081312, 0.254355, -0.518912, 0.71999, -0.605273, -0.325698, 0.130937, -0.368482, 0.135011, 0.138895, 0.100995, 0.104511, 0.092519, 0.143194, 0.13276, 0.140737, 0.087257, 0.327099, 0.065756, 0.066745, 0.116572, 0.11822, 0.116851]"
Cc1cc(C)n(-c2nc(C)c(Br)c(=O)[nH]2)n1,"[-0.38827, 0.288516, -0.360342, 0.21925, -0.399208, -0.018197, 0.490303, -0.480815, 0.342503, -0.401468, -0.190274, -0.063614, 0.548109, -0.549375, -0.413757, -0.36072, 0.13129, 0.133084, 0.134852, 0.158605, 0.137523, 0.149961, 0.132691, 0.15124, 0.149295, 0.124198, 0.33462]"
Cn1c(=O)c(C#N)c(N)c2c3c(sc12)COC(C)(C)C3,"[-0.213752, -0.07946, 0.48228, -0.552996, -0.301405, 0.315562, -0.482528, 0.3398, -0.58582, -0.185908, 0.050968, -0.085529, 0.025935, 0.115777, 0.050157, -0.318619, 0.385587, -0.422511, -0.436291, -0.253844, 0.115839, 0.117065, 0.139099, 0.324676, 0.351065, 0.064197, 0.091746, 0.121753, 0.12374, 0.12013, 0.117415, 0.129366, 0.127297, 0.104589, 0.104622]"
CN(C)C(=O)c1cc(OC2CC2)cnc1Br,"[-0.218932, -0.061995, -0.227807, 0.455513, -0.556563, -0.075075, -0.165814, 0.225738, -0.238508, 0.153394, -0.272822, -0.261117, -0.031174, -0.308166, 0.193754, -0.116892, 0.124924, 0.104544, 0.105644, 0.112064, 0.111059, 0.099625, 0.153203, 0.07601, 0.13327, 0.1248, 0.120856, 0.134187, 0.106279]"
CC1CCCN(c2nc3ccccc3c(=O)n2CC(=O)O)C1,"[-0.365272, 0.063215, -0.154912, -0.144992, -0.020848, -0.268889, 0.44463, -0.485697, 0.244396, -0.171018, -0.058449, -0.112823, -0.076204, -0.139694, 0.490818, -0.531605, -0.169508, -0.176268, 0.681292, -0.536545, -0.552468, -0.038348, 0.107992, 0.102717, 0.105229, 0.050449, 0.067421, 0.073002, 0.073401, 0.078158, 0.081734, 0.060321, 0.123077, 0.105501, 0.111614, 0.114273, 0.140073, 0.135144, 0.425883, 0.060325, 0.062876]"
Cn1c(=O)on(C(=O)n2oc(=O)n(C)c2=O)c1=O,"[-0.185037, -0.201127, 0.639598, -0.495112, -0.192415, -0.141613, 0.585716, -0.454236, -0.141123, -0.193972, 0.641276, -0.496842, -0.2008, -0.182554, 0.579237, -0.469019, 0.579175, -0.468675, 0.134824, 0.1377, 0.127436, 0.127957, 0.130667, 0.138938]"
O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)n(C)cc1,"[-0.541432, 0.352316, -0.002292, -0.264188, 0.280769, -0.337267, 0.104062, 0.061977, -0.529192, 0.130956, -0.584438, 0.153073, -0.570279, 0.089327, -0.5692, 0.158531, -0.392057, 0.038507, -0.236685, 0.018121, -0.298997, 0.04565, 0.054852, 0.057644, 0.067954, 0.392344, 0.052054, 0.359934, 0.063146, 0.387858, 0.062447, 0.359529, 0.131972, 0.143575, 0.134256, 0.117321, 0.130647, 0.121153, 0.11087, 0.14518]"
Clc1cc2c(cc1)NC(=O)C1(C(=O)OCC)C2(C)C1,"[-0.145054, 0.137754, -0.187318, -0.02026, 0.187134, -0.177553, -0.146143, -0.417319, 0.55807, -0.542452, -0.173223, 0.591614, -0.522421, -0.286589, 0.120142, -0.364881, 0.16882, -0.376321, -0.273972, 0.128006, 0.127695, 0.129133, 0.333222, 0.071651, 0.066106, 0.114921, 0.118488, 0.116679, 0.125159, 0.126785, 0.122588, 0.141524, 0.148016]"
CC(CSc1nc(N)c2ccsc2n1)C(N)=O,"[-0.34796, -0.044624, -0.154331, -0.119187, 0.379542, -0.525574, 0.475543, -0.631342, -0.15713, -0.130617, -0.182179, 0.061411, 0.197479, -0.446223, 0.614253, -0.723234, -0.580777, 0.121696, 0.107607, 0.113919, 0.085023, 0.108109, 0.100699, 0.350628, 0.340813, 0.127167, 0.15647, 0.345005, 0.357813]"
CC(C)n1c(=O)n(-c2ccccc2)n(C(C)(C)C)c1=O,"[-0.396362, 0.259775, -0.395137, -0.298954, 0.572628, -0.517765, -0.16789, 0.172507, -0.173176, -0.082135, -0.114368, -0.078123, -0.174549, -0.204237, 0.354695, -0.423009, -0.413576, -0.407541, 0.570166, -0.525272, 0.117895, 0.122146, 0.12281, 0.061511, 0.116146, 0.123895, 0.12304, 0.11518, 0.107666, 0.102024, 0.105122, 0.127015, 0.118634, 0.130555, 0.120465, 0.119037, 0.124414, 0.119218, 0.118252, 0.117545, 0.129751]"
CNC(=O)C1CC2CN(c3ncccn3)CC2N1S(C)(=O)=O,"[-0.155115, -0.382358, 0.50834, -0.547556, 0.016192, -0.189106, -0.018152, -0.050578, -0.167684, 0.473856, -0.461684, 0.159396, -0.267675, 0.162283, -0.458223, -0.081959, 0.098748, -0.369198, 1.248372, -0.535193, -0.605345, -0.589194, 0.113427, 0.092308, 0.092196, 0.294865, 0.081448, 0.09942, 0.095944, 0.084933, 0.077022, 0.086457, 0.086665, 0.125361, 0.087825, 0.086204, 0.088767, 0.056025, 0.190192, 0.188193, 0.184585]"
Cc1cc(C)c(-c2c(N3CCc4ccccc43)c(=O)c2=O)cc1C,"[-0.366485, 0.10133, -0.225104, 0.107492, -0.373135, 0.019605, -0.10028, 0.050688, -0.040696, -0.013145, -0.179519, 0.035217, -0.144774, -0.118022, -0.088233, -0.183911, 0.121451, 0.281712, -0.369662, 0.279543, -0.439467, -0.200907, 0.097279, -0.366063, 0.117547, 0.115789, 0.119024, 0.110907, 0.127385, 0.121534, 0.108751, 0.085452, 0.082496, 0.104107, 0.104206, 0.114154, 0.1056, 0.110425, 0.125048, 0.110826, 0.11498, 0.119251, 0.117604]"
O=C(O)c1csc(-c2ccco2)c1Br,"[-0.514115, 0.665948, -0.541823, -0.130488, -0.177379, 0.149033, -0.092012, 0.184867, -0.220981, -0.19373, 0.045909, -0.154674, 0.025094, -0.056023, 0.419072, 0.173344, 0.151656, 0.146083, 0.120217]"
S=c1oc(Cc2cccc3ccccc23)nn1CN1CCCCC1,"[-0.508071, 0.348098, -0.21062, 0.399553, -0.258429, 0.066697, -0.150513, -0.090851, -0.14678, 0.076971, -0.149519, -0.095429, -0.088776, -0.130907, 0.013871, -0.351694, 0.028899, 0.061723, -0.213337, -0.028014, -0.151731, -0.116519, -0.147165, -0.025757, 0.135626, 0.137037, 0.112323, 0.104934, 0.108484, 0.110991, 0.107188, 0.106186, 0.099054, 0.083261, 0.089956, 0.06325, 0.068647, 0.071718, 0.069088, 0.063473, 0.071412, 0.068535, 0.073831, 0.066628, 0.056676]"
COC(=O)N(c1ccc(Cl)cc1)S(C)(=O)=O,"[-0.116707, -0.262438, 0.701317, -0.58366, -0.43822, 0.189278, -0.12228, -0.145946, 0.159614, -0.138866, -0.148121, -0.138189, 1.257167, -0.533195, -0.567281, -0.566011, 0.107385, 0.104992, 0.114451, 0.131995, 0.135477, 0.130755, 0.132886, 0.194779, 0.201848, 0.19897]"
NC(=O)c1cccc2c1CCCN2C(=O)C1Cc2ccccc2O1,"[-0.703789, 0.61342, -0.589559, -0.099582, -0.129603, -0.091751, -0.155797, 0.133402, 0.014268, -0.156153, -0.148291, -0.031787, -0.187938, 0.444149, -0.509886, 0.093067, -0.211479, -0.004312, -0.128912, -0.1449, -0.083837, -0.216663, 0.223815, -0.260798, 0.35813, 0.347455, 0.111096, 0.110801, 0.13083, 0.095024, 0.091744, 0.07955, 0.092282, 0.081963, 0.087515, 0.079106, 0.108521, 0.10549, 0.113521, 0.101631, 0.106068, 0.132192]"
Cc1c(C)c2c(c(C)c1O)C(CN1CCN(C)CC1)C(C)(C)O2,"[-0.340921, -0.010251, -0.007242, -0.341092, 0.130668, -0.10504, -0.016668, -0.352313, 0.160262, -0.497145, -0.092782, -0.05694, -0.193736, -0.049969, -0.041815, -0.186977, -0.23122, -0.057793, -0.060944, 0.368505, -0.422555, -0.419062, -0.29436, 0.118492, 0.109711, 0.109889, 0.11111, 0.117353, 0.110761, 0.11046, 0.125112, 0.113952, 0.386164, 0.076324, 0.0764, 0.050865, 0.06862, 0.055326, 0.053125, 0.066166, 0.095686, 0.072103, 0.100749, 0.082296, 0.055107, 0.058375, 0.075405, 0.120787, 0.121634, 0.121722, 0.115032, 0.1188, 0.121864]"
O=S1(=O)CCN2C(=N1)Oc1ccc(Cl)cc12,"[-0.562006, 1.227149, -0.577543, -0.351763, 0.033041, -0.169841, 0.538639, -0.624371, -0.205007, 0.159954, -0.151218, -0.170807, 0.15574, -0.127704, -0.237693, 0.106106, 0.16724, 0.153036, 0.111365, 0.091706, 0.148748, 0.138215, 0.147015]"
Cc1nc(Cc2noc(CC3CC4CCC3C4)n2)no1,"[-0.442788, 0.487156, -0.521307, 0.361288, -0.261377, 0.359593, -0.29057, -0.099841, 0.440651, -0.271992, 0.02698, -0.201823, 0.028955, -0.156623, -0.158174, -0.011158, -0.210064, -0.508201, -0.28942, -0.105364, 0.162484, 0.1617, 0.161249, 0.153038, 0.15511, 0.123813, 0.126233, 0.054504, 0.078999, 0.079727, 0.05396, 0.069192, 0.07006, 0.0717, 0.07036, 0.061378, 0.087193, 0.083381]"
CSc1nc2c(nnn2C2OCC(O)C(O)C2O)c(=O)n1C,"[-0.337636, -0.027861, 0.29866, -0.452937, 0.263795, -0.11656, -0.187921, -0.102979, -0.019347, 0.230511, -0.304228, -0.009294, 0.151181, -0.572616, 0.111412, -0.567464, 0.114096, -0.547484, 0.483628, -0.502507, -0.104453, -0.222272, 0.14306, 0.162737, 0.143695, 0.088381, 0.096773, 0.062814, 0.071696, 0.379743, 0.053482, 0.39292, 0.063824, 0.384485, 0.118489, 0.141135, 0.11904]"
COC(=O)C(c1ccccc1Br)N(C)C,"[-0.126472, -0.236718, 0.578451, -0.517622, -0.057674, 0.021562, -0.1313, -0.097952, -0.085429, -0.142746, 0.086442, -0.14068, -0.113983, -0.225274, -0.2306, 0.114371, 0.106567, 0.104322, 0.076615, 0.112577, 0.107443, 0.112051, 0.118982, 0.09727, 0.103818, 0.080164, 0.104444, 0.082327, 0.099046]"
CC(Oc1ncn(-c2ccccc2)n1)c1ccnc(N)n1,"[-0.395766, 0.187592, -0.265587, 0.494203, -0.500994, 0.111584, 0.1139, 0.154519, -0.168427, -0.074897, -0.115387, -0.075928, -0.187488, -0.43177, 0.263867, -0.294135, 0.172696, -0.495556, 0.602012, -0.679777, -0.517904, 0.126669, 0.127757, 0.134959, 0.073713, 0.137353, 0.124686, 0.112483, 0.108177, 0.110215, 0.121666, 0.135777, 0.090871, 0.350897, 0.348019]"
CCCNS(=O)(=O)c1cc(Cl)cc(Br)c1OC,"[-0.325206, -0.095104, 0.041483, -0.544572, 1.179005, -0.570939, -0.564955, -0.160257, -0.139657, 0.162248, -0.108486, -0.165894, 0.030236, -0.064596, 0.211486, -0.231781, -0.132132, 0.102429, 0.100912, 0.103436, 0.072285, 0.072055, 0.05732, 0.074967, 0.319736, 0.12562, 0.148384, 0.111015, 0.103397, 0.087565]"
CCc1ncc(C(=O)NC2CCC2NC(C)C)cn1,"[-0.309588, -0.178813, 0.424155, -0.406886, 0.144285, -0.14579, 0.529706, -0.547519, -0.453717, 0.135071, -0.187491, -0.192056, 0.115419, -0.488048, 0.250828, -0.386358, -0.386327, 0.125553, -0.404806, 0.109848, 0.104888, 0.106133, 0.099986, 0.09856, 0.102984, 0.302733, 0.069201, 0.088761, 0.089574, 0.074471, 0.087779, 0.03413, 0.23522, 0.0092, 0.107487, 0.107422, 0.107352, 0.110102, 0.110827, 0.110677, 0.095048]"
COC(C)(C)CC(C)(N)c1noc(C(F)(F)F)n1,"[-0.120442, -0.311014, 0.393481, -0.427375, -0.43143, -0.292019, 0.306594, -0.40261, -0.683204, 0.255978, -0.223111, -0.045801, 0.186426, 0.727578, -0.223836, -0.22579, -0.218811, -0.395829, 0.076879, 0.0754, 0.096676, 0.121586, 0.111081, 0.11489, 0.121281, 0.120929, 0.114466, 0.105188, 0.102808, 0.124465, 0.126397, 0.127586, 0.299006, 0.29258]"
O=c1[nH]c2c(cc(-n3c(C)nc(C#N)c3)cc2C)cc1,"[-0.579357, 0.56204, -0.371278, 0.155531, 0.011813, -0.204992, 0.149765, -0.050719, 0.36255, -0.423552, -0.463655, 0.097319, 0.276691, -0.446654, -0.112066, -0.214509, 0.084463, -0.372982, -0.05142, -0.249264, 0.310745, 0.136636, 0.156318, 0.143285, 0.141382, 0.151293, 0.134177, 0.125938, 0.12786, 0.135411, 0.127893, 0.149337]"
CC(C)N1CC(CCO)C(c2ccccc2)(c2ccccc2)C1=O,"[-0.395857, 0.222464, -0.390732, -0.191857, -0.064873, -0.027215, -0.19178, 0.126506, -0.555646, -0.065476, 0.070028, -0.131984, -0.094382, -0.110232, -0.098497, -0.15136, 0.080261, -0.132073, -0.088101, -0.107812, -0.086602, -0.143246, 0.455056, -0.534643, 0.122953, 0.112877, 0.116067, 0.056086, 0.115406, 0.110092, 0.120143, 0.068259, 0.079386, 0.065734, 0.084811, 0.083102, 0.040634, 0.04345, 0.369547, 0.113093, 0.10287, 0.100747, 0.102049, 0.102469, 0.100397, 0.101629, 0.102295, 0.100255, 0.093703]"
CCC(C)C(C)n1c(C(C)O)nc2cc(N)ccc12,"[-0.323126, -0.106676, 0.018775, -0.367466, 0.141048, -0.386819, -0.126508, 0.233803, 0.230342, -0.406756, -0.5563, -0.516069, 0.176023, -0.311668, 0.290433, -0.679414, -0.233142, -0.157799, 0.057831, 0.10003, 0.100361, 0.098227, 0.070753, 0.068044, 0.054448, 0.110461, 0.104149, 0.110047, 0.057934, 0.123586, 0.115353, 0.117137, 0.061764, 0.12469, 0.122122, 0.115293, 0.37564, 0.135228, 0.312707, 0.318821, 0.117089, 0.109602]"
CC1CCCCC1Cn1ccnc1SCC(=O)O,"[-0.363583, 0.053757, -0.151203, -0.125034, -0.118374, -0.150192, -0.025454, -0.066047, -0.001826, -0.136907, -0.045033, -0.431004, 0.199945, -0.050984, -0.311915, 0.704782, -0.525296, -0.547178, 0.108758, 0.104993, 0.093327, 0.041286, 0.069707, 0.067292, 0.067932, 0.067409, 0.063091, 0.066705, 0.070004, 0.072092, 0.052729, 0.092702, 0.081257, 0.129515, 0.119598, 0.140823, 0.15815, 0.424175]"
O=c1n(CCCC)c(=O)c2c(N)onc2n1CCCC,"[-0.554317, 0.591743, -0.243992, -0.013705, -0.155365, -0.067756, -0.328, 0.542368, -0.54481, -0.416671, 0.494761, -0.626613, -0.125294, -0.351702, 0.299135, -0.201072, -0.002665, -0.15447, -0.06975, -0.325212, 0.084649, 0.08609, 0.078983, 0.079948, 0.065991, 0.066124, 0.096356, 0.098667, 0.0991, 0.367852, 0.368642, 0.089531, 0.085036, 0.081289, 0.076641, 0.066873, 0.067257, 0.099115, 0.096256, 0.098987]"
CC1(C)[C@H](Nc2c(C(N)=O)cnn3cccc23)CC[C@@]1(C)N,"[-0.371592, 0.110723, -0.375249, 0.110193, -0.332665, 0.239358, -0.28728, 0.599641, -0.695156, -0.587889, 0.059162, -0.335566, 0.200012, -0.111194, -0.179685, -0.22965, 0.002089, -0.178886, -0.219822, 0.302586, -0.397526, -0.738725, 0.110597, 0.11361, 0.113766, 0.107951, 0.112731, 0.115222, 0.051142, 0.268701, 0.348796, 0.32932, 0.099502, 0.133721, 0.133044, 0.128482, 0.088283, 0.078108, 0.074508, 0.086152, 0.116299, 0.118019, 0.117838, 0.29011, 0.281217]"
n1c(N(C)C)ccc(C#Cc2ncnc3[nH]nc(-c4ccccc4)c23)c1,"[-0.405273, 0.330722, -0.061354, -0.221364, -0.221131, -0.251452, -0.037144, 0.02094, -0.041889, -0.182141, 0.334983, -0.435996, 0.272428, -0.445137, 0.331638, -0.178024, -0.270012, 0.138069, 0.051576, -0.132141, -0.091949, -0.096835, -0.084232, -0.123321, -0.19972, 0.08654, 0.10039, 0.103941, 0.120321, 0.107195, 0.108392, 0.098808, 0.123216, 0.107802, 0.08358, 0.327186, 0.113122, 0.102355, 0.102521, 0.105677, 0.112921, 0.094788]"
O=C(OCC)c1c(=O)n(CC)c2ncccc2c1N(C(=O)C)C(=O)C,"[-0.507282, 0.600371, -0.260929, 0.119476, -0.362293, -0.278837, 0.499088, -0.521089, -0.148389, 0.037456, -0.349601, 0.319814, -0.38772, 0.140095, -0.179107, -0.024046, -0.113842, 0.238805, -0.344471, 0.640119, -0.504264, -0.486531, 0.614061, -0.522036, -0.485689, 0.069773, 0.064583, 0.119977, 0.115653, 0.115587, 0.075212, 0.084776, 0.108869, 0.118214, 0.11426, 0.089184, 0.127821, 0.114045, 0.166408, 0.149223, 0.155853, 0.15235, 0.164074, 0.160981]"
CCOC(=O)c1c(O)c(F)cn1Cc1ccccc1,"[-0.36186, 0.120345, -0.271476, 0.552067, -0.565122, -0.183022, 0.144266, -0.440221, 0.066711, -0.12304, -0.175616, 0.046995, -0.062364, 0.076076, -0.140759, -0.09295, -0.100813, -0.094246, -0.144298, 0.115018, 0.114281, 0.111601, 0.063016, 0.063906, 0.40677, 0.142633, 0.095811, 0.095859, 0.10942, 0.106082, 0.105458, 0.106469, 0.113001]"
CCOC(=O)C(Cc1ccc(Cl)cc1Cl)c1ccno1,"[-0.359856, 0.123455, -0.280742, 0.596923, -0.520648, -0.167635, -0.180667, 0.039777, -0.107748, -0.169443, 0.172171, -0.129341, -0.225678, 0.114128, -0.090776, 0.222173, -0.292, 0.036215, -0.231614, -0.077626, 0.115348, 0.119055, 0.114776, 0.069417, 0.065444, 0.131341, 0.101888, 0.108705, 0.124885, 0.129158, 0.145558, 0.165289, 0.138067]"
Cc1nc(=O)c2cccnc2n1C1=CCN(C(=O)c2cnccn2)CC1,"[-0.440905, 0.472168, -0.549535, 0.559041, -0.532566, -0.17758, -0.011798, -0.168135, 0.134523, -0.378858, 0.330413, -0.202413, 0.171508, -0.194506, -0.011455, -0.192768, 0.460969, -0.510064, 0.083766, 0.037021, -0.271636, 0.042358, 0.053495, -0.295952, -0.009977, -0.223196, 0.149765, 0.155431, 0.145628, 0.127173, 0.128356, 0.090388, 0.138603, 0.094757, 0.091619, 0.092878, 0.103804, 0.107482, 0.081178, 0.096851, 0.114891, 0.10728]"
Cc1cc(N)c(Br)c(Br)c1,"[-0.372378, 0.201095, -0.298364, 0.29471, -0.647584, -0.087166, -0.089257, 0.094244, -0.115688, -0.25968, 0.122801, 0.123609, 0.119177, 0.130149, 0.337116, 0.317839, 0.129379]"
CN(C)C(=O)CCNC(=O)C1CC2CCCCC2N1,"[-0.224553, -0.066647, -0.233474, 0.497865, -0.606481, -0.283907, 0.057714, -0.438644, 0.508462, -0.532643, 0.042586, -0.215559, -0.006889, -0.153124, -0.116121, -0.114583, -0.192317, 0.143616, -0.465987, 0.099104, 0.118814, 0.099012, 0.094608, 0.107619, 0.117936, 0.096543, 0.115723, 0.08141, 0.076697, 0.291688, 0.07801, 0.080439, 0.081808, 0.052777, 0.061951, 0.071213, 0.058731, 0.058878, 0.061863, 0.055017, 0.086965, 0.071952, 0.03379, 0.248136]"
CCCn1nnnc1CS(=O)(=O)c1nncn1-c1ccccc1C,"[-0.322259, -0.098191, -0.052933, 0.082093, -0.148883, -0.082623, -0.304833, 0.247512, -0.369209, 1.07234, -0.534829, -0.538986, 0.015011, -0.21277, -0.227877, 0.109255, -0.0165, 0.082416, -0.142739, -0.085191, -0.083617, -0.146955, 0.102944, -0.372118, 0.108064, 0.107411, 0.108885, 0.07564, 0.084612, 0.084339, 0.112629, 0.171387, 0.196984, 0.14883, 0.114617, 0.114207, 0.108953, 0.114646, 0.131317, 0.129294, 0.117124]"
CC(=O)C(C)n1c(C(C)(C)C)c(C(=O)O)sc1=O,"[-0.469747, 0.494755, -0.463224, 0.050287, -0.384861, -0.158647, 0.130691, 0.234961, -0.383321, -0.391317, -0.389886, -0.297474, 0.681021, -0.501188, -0.546058, 0.030371, 0.422894, -0.486821, 0.155699, 0.152013, 0.148675, 0.113811, 0.136164, 0.115029, 0.131826, 0.128962, 0.121425, 0.099136, 0.125444, 0.114787, 0.126599, 0.105213, 0.112185, 0.12598, 0.414618]"
Cc1cc(C)c(C#N)c(NC(C)c2cnc(-c3ccncc3)nc2C)n1,"[-0.408665, 0.3646, -0.327774, 0.222919, -0.385742, -0.202504, 0.303567, -0.468209, 0.375946, -0.413567, 0.194014, -0.391445, -0.103267, 0.105674, -0.392631, 0.354877, 0.047483, -0.159849, 0.092649, -0.349187, 0.091474, -0.158326, -0.425878, 0.323511, -0.414471, -0.443976, 0.130494, 0.134482, 0.139561, 0.132974, 0.135787, 0.135401, 0.131864, 0.287794, 0.064123, 0.120727, 0.131143, 0.127134, 0.098051, 0.114108, 0.088384, 0.088989, 0.115599, 0.136012, 0.13414, 0.122009]"
O=C1CN(c2ccccc2)C(=O)C1C(=O)N1CCOCC1,"[-0.436664, 0.511819, -0.169562, -0.147249, 0.196591, -0.190178, -0.077599, -0.119726, -0.078481, -0.203479, 0.51474, -0.502137, -0.35912, 0.506505, -0.556836, -0.143716, -0.07592, 0.048601, -0.306639, 0.046238, -0.06581, 0.129592, 0.128315, 0.129594, 0.10794, 0.104762, 0.105578, 0.112633, 0.159266, 0.080514, 0.087618, 0.055861, 0.084313, 0.05818, 0.074863, 0.081081, 0.108512]"
Cc1nc2nc(NCCC(C)C)nn2c(Cl)c1C,"[-0.396602, 0.311797, -0.458919, 0.43841, -0.573367, 0.485154, -0.393316, 0.039071, -0.192682, 0.133057, -0.366312, -0.368703, -0.462289, 0.064499, 0.172743, -0.042198, -0.066435, -0.343498, 0.138018, 0.131567, 0.132066, 0.302976, 0.072096, 0.058668, 0.079911, 0.078931, 0.043016, 0.100712, 0.103629, 0.103102, 0.103311, 0.102229, 0.100404, 0.116715, 0.125851, 0.126386]"
CCn1c(N)nnc1SCc1ccccc1Cl,"[-0.352015, 0.046584, -0.145257, 0.443387, -0.679358, -0.376318, -0.281185, 0.150175, -0.087777, -0.176249, 0.045865, -0.129407, -0.099969, -0.081563, -0.158873, 0.092859, -0.091924, 0.118633, 0.109715, 0.120749, 0.073267, 0.066694, 0.337792, 0.345746, 0.116157, 0.134163, 0.113929, 0.109726, 0.111795, 0.122655]"
S=c1n(CCOC)c(C23CC4CC(C2)CC(C3)C4)n[nH]1,"[-0.589604, 0.313824, -0.105286, -0.055643, 0.035421, -0.242585, -0.133653, 0.232192, 0.089091, -0.204948, 0.047488, -0.192012, 0.045084, -0.209932, -0.188118, 0.048971, -0.214044, -0.194827, -0.303805, -0.174831, 0.089451, 0.093457, 0.07812, 0.060853, 0.081134, 0.085739, 0.101919, 0.079906, 0.079418, 0.05059, 0.071656, 0.07375, 0.05107, 0.078661, 0.089255, 0.072365, 0.070437, 0.05046, 0.07587, 0.086397, 0.07415, 0.070761, 0.331796]"
O=C(O[C@@H]1[C@@H]2[N@@+](O)(CC=C2CO)CC1)[C@](O)(c1ccccc1)CC,"[-0.466756, 0.550453, -0.324932, 0.176768, -0.027006, 0.300473, -0.417508, -0.053365, -0.186912, 0.041777, 0.091317, -0.519364, -0.078808, -0.216559, 0.185673, -0.533803, 0.019421, -0.142397, -0.075895, -0.095907, -0.076682, -0.139315, -0.180722, -0.313543, 0.088066, 0.099628, 0.338695, 0.123048, 0.142964, 0.159816, 0.074496, 0.069487, 0.388694, 0.13639, 0.124714, 0.116037, 0.138863, 0.391051, 0.116359, 0.11282, 0.11112, 0.110021, 0.111325, 0.100729, 0.102479, 0.10119, 0.10625, 0.119347]"
COC(=O)c1ccccc1C1C=CC(n2cc(C)c(=O)[nH]c2=O)O1,"[-0.12548, -0.249194, 0.566245, -0.520808, -0.114878, -0.086358, -0.106113, -0.058649, -0.136361, 0.040744, 0.168985, -0.137511, -0.190875, 0.291027, -0.194975, 0.023521, -0.079074, -0.343814, 0.539136, -0.548467, -0.474826, 0.640879, -0.593786, -0.332943, 0.104233, 0.107076, 0.112735, 0.112513, 0.11263, 0.110489, 0.111114, 0.076927, 0.135876, 0.149116, 0.076834, 0.104986, 0.123139, 0.121702, 0.11823, 0.345977]"
CCNC(C)Cc1cn2c(C(C)C)csc2n1,"[-0.35962, 0.07285, -0.473904, 0.210421, -0.401257, -0.232913, 0.203689, -0.202499, -0.036968, 0.144869, 0.0855, -0.359036, -0.356635, -0.296271, 0.049981, 0.216634, -0.489361, 0.102277, 0.10236, 0.09365, 0.042314, 0.049931, 0.244048, 0.042059, 0.109516, 0.104953, 0.101205, 0.101855, 0.095566, 0.135935, 0.066961, 0.111732, 0.10735, 0.111917, 0.108068, 0.113176, 0.111261, 0.168382]"
C=C(CN1CCN(c2ccccc2)CC1)c1ccccc1,"[-0.373491, 0.095418, -0.071386, -0.204795, -0.046476, -0.040405, -0.182521, 0.187822, -0.218627, -0.081925, -0.153041, -0.079787, -0.212322, -0.046343, -0.052757, 0.060837, -0.143862, -0.093096, -0.1126, -0.091944, -0.146525, 0.134933, 0.136591, 0.085646, 0.049185, 0.072786, 0.057479, 0.061243, 0.080412, 0.105211, 0.10171, 0.099701, 0.100941, 0.109775, 0.060944, 0.083093, 0.066278, 0.078841, 0.107618, 0.104007, 0.103535, 0.102885, 0.105009]"
COC(=O)c1c(C)c2c(c(C)c1C(=O)OC)C1CCC2C1,"[-0.126391, -0.24593, 0.592402, -0.52589, -0.138745, 0.093596, -0.367012, -0.014121, -0.019869, 0.096103, -0.369432, -0.137407, 0.586337, -0.52365, -0.243695, -0.127487, -0.007649, -0.155256, -0.156543, -0.011161, -0.197281, 0.108787, 0.102514, 0.111624, 0.118007, 0.119119, 0.122649, 0.119211, 0.122784, 0.121288, 0.10346, 0.10796, 0.112404, 0.07005, 0.077176, 0.076913, 0.077341, 0.077822, 0.070573, 0.086485, 0.092917]"
CCOC(=O)c1cnn2ccn(C3CCNCC3)c12,"[-0.364825, 0.120337, -0.290423, 0.584127, -0.553028, -0.302623, 0.013393, -0.34219, 0.151439, -0.144734, -0.107415, -0.056013, 0.132128, -0.203807, 0.020548, -0.446529, 0.018692, -0.201326, 0.186202, 0.114169, 0.11418, 0.114252, 0.062055, 0.061301, 0.125624, 0.156491, 0.129559, 0.072146, 0.08951, 0.09329, 0.071458, 0.033821, 0.25413, 0.033468, 0.069561, 0.098302, 0.092729]"
OC1CCN(Cc2ncsc2C(F)(F)F)C1,"[-0.580981, 0.247481, -0.221782, -0.03544, -0.191001, -0.101733, 0.231563, -0.346408, 0.029223, 0.133429, -0.304202, 0.792235, -0.253722, -0.255535, -0.232954, -0.123217, 0.373017, 0.019483, 0.105324, 0.080989, 0.068892, 0.078373, 0.094174, 0.079283, 0.149018, 0.083525, 0.080966]"
S=C(NC(C(=O)NCc1ccccc1)c1occc1)C,"[-0.540377, 0.393067, -0.304497, -0.027155, 0.531327, -0.561171, -0.411651, -0.016454, 0.06453, -0.144547, -0.084568, -0.107293, -0.091397, -0.142186, 0.159984, -0.158668, 0.030148, -0.189558, -0.217548, -0.416103, 0.295979, 0.097527, 0.318209, 0.084038, 0.095074, 0.104119, 0.10062, 0.099136, 0.102116, 0.104126, 0.117895, 0.140299, 0.144562, 0.150398, 0.13407, 0.14595]"
CCn1c(SC2OC(CO)C(O)C(O)C2O)nc2ccccc12,"[-0.359727, 0.034048, -0.0943, 0.252198, -0.128515, 0.119501, -0.310405, 0.100436, 0.077863, -0.537898, 0.136177, -0.543311, 0.114915, -0.564142, 0.137244, -0.543241, -0.473485, 0.158388, -0.152753, -0.111786, -0.095131, -0.175301, 0.079012, 0.11955, 0.105679, 0.113772, 0.078869, 0.086217, 0.069977, 0.057575, 0.083975, 0.053448, 0.338054, 0.051375, 0.378348, 0.055599, 0.38886, 0.079012, 0.371409, 0.123296, 0.103174, 0.103783, 0.118242]"
CC(C)C(N)C(=O)N(C(C)C)C(C)c1cnccn1,"[-0.364246, 0.090928, -0.358887, 0.055287, -0.677911, 0.43901, -0.55976, -0.240455, 0.221133, -0.384713, -0.40185, 0.109691, -0.380084, 0.165612, 0.019726, -0.285942, 0.030554, 0.039726, -0.296905, 0.111862, 0.110544, 0.10637, 0.044441, 0.101012, 0.10463, 0.100281, 0.06141, 0.289578, 0.280733, 0.043239, 0.109749, 0.122724, 0.117979, 0.110658, 0.109651, 0.120106, 0.081066, 0.105002, 0.121771, 0.118154, 0.104216, 0.102827, 0.101083]"
CN1CCC(n2nc(C(C)(C)C)c3c2CCCC3=O)CC1,"[-0.225411, -0.187619, -0.02569, -0.213639, 0.111366, 0.081523, -0.361609, 0.157395, 0.231087, -0.387006, -0.382216, -0.385201, -0.267127, 0.141692, -0.191163, -0.098667, -0.257987, 0.474694, -0.493466, -0.213792, -0.029374, 0.100028, 0.099711, 0.070824, 0.062711, 0.074283, 0.097911, 0.081725, 0.073008, 0.104884, 0.113814, 0.109787, 0.103715, 0.109159, 0.103592, 0.104658, 0.108621, 0.114199, 0.102303, 0.089888, 0.079502, 0.081301, 0.105285, 0.110026, 0.081875, 0.098866, 0.065079, 0.075454]"
CCC(COC(=O)C1CCCN(C(N)=O)C1)c1ccccc1,"[-0.321277, -0.102419, -0.044794, 0.034182, -0.2901, 0.595582, -0.531192, -0.130981, -0.130735, -0.143301, -0.002522, -0.252836, 0.686295, -0.74981, -0.643499, -0.033021, 0.079971, -0.148191, -0.093196, -0.112894, -0.094528, -0.15277, 0.100409, 0.096669, 0.099457, 0.069099, 0.071752, 0.072214, 0.071186, 0.07329, 0.097881, 0.080321, 0.080938, 0.085796, 0.090606, 0.067859, 0.053743, 0.363833, 0.331839, 0.067646, 0.09164, 0.104729, 0.103398, 0.10291, 0.101998, 0.102821]"
OCCNC1=NC(Nc2ccc(Cl)cc2)C2=NC=NC2=N1,"[-0.559616, 0.097962, -0.02455, -0.376775, 0.513219, -0.586233, 0.253006, -0.425111, 0.231717, -0.188669, -0.138533, 0.125143, -0.159733, -0.142756, -0.190245, 0.154647, -0.377064, 0.317188, -0.438949, 0.368869, -0.354609, 0.337352, 0.043494, 0.065676, 0.083211, 0.089556, 0.310268, 0.074126, 0.286318, 0.10904, 0.12717, 0.125851, 0.126485, 0.122545]"
Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1C(C(=O)O)C(C)C,"[-0.39563, 0.167842, -0.181088, 0.019299, -0.197652, 0.528966, -0.571641, -0.485997, 0.629772, -0.602548, -0.127878, -0.197402, 0.27405, -0.538045, 0.348019, -0.127473, -0.033689, 0.63721, -0.538736, -0.51976, 0.084011, -0.362302, -0.367575, 0.131998, 0.144008, 0.12798, 0.157547, 0.34467, 0.130636, 0.116004, 0.113882, 0.113131, 0.436775, 0.060289, 0.117506, 0.106145, 0.11424, 0.120952, 0.11644, 0.106042]"
c1cn(C2CC2)c(-c2nnc(C3CCNCC3)o2)n1,"[-0.032338, -0.109194, 0.008869, 0.081018, -0.246988, -0.24577, 0.154778, 0.281226, -0.282049, -0.32283, 0.351563, -0.054266, -0.170715, 0.019086, -0.43767, 0.021032, -0.171641, -0.196542, -0.399493, 0.121606, 0.138517, 0.086244, 0.125866, 0.129173, 0.124149, 0.128844, 0.092388, 0.087672, 0.088082, 0.03541, 0.068907, 0.244723, 0.034906, 0.068053, 0.088857, 0.08853]"
S(C1(c2ccccc2)C(=O)c2c(cccc2)C1=O)C,"[-0.062498, -0.128803, 0.077165, -0.139835, -0.099006, -0.099713, -0.092876, -0.136579, 0.388169, -0.420676, -0.049444, -0.051582, -0.067396, -0.068524, -0.065705, -0.072986, 0.413319, -0.408716, -0.349892, 0.112221, 0.105715, 0.102639, 0.106857, 0.105302, 0.119885, 0.116325, 0.116404, 0.122978, 0.140283, 0.131217, 0.155753]"
O1O[C@@H](C(c2ccccc2)=C)CCO[C@@]12CC[C@H](O)CC2,"[-0.220275, -0.152211, 0.131541, 0.059686, 0.066097, -0.142339, -0.095414, -0.103989, -0.09132, -0.146679, -0.367078, -0.236386, 0.080682, -0.354978, 0.422407, -0.244801, -0.199417, 0.267775, -0.589668, -0.188949, -0.24161, 0.054812, 0.10527, 0.105021, 0.101755, 0.103135, 0.113548, 0.14206, 0.142675, 0.102824, 0.10099, 0.06587, 0.052309, 0.106658, 0.096526, 0.083773, 0.088937, 0.038764, 0.36627, 0.087334, 0.084602, 0.099934, 0.103861]"
CC(C)C(CCN)c1ccc2c(c1)CCCS2,"[-0.3642, 0.096692, -0.363039, -0.046269, -0.183676, 0.078907, -0.701214, 0.08027, -0.152225, -0.142147, 0.006256, 0.064629, -0.195771, -0.158671, -0.114458, -0.130998, -0.133536, 0.100796, 0.103647, 0.096187, 0.044195, 0.100551, 0.102699, 0.104673, 0.059269, 0.07635, 0.073278, 0.026793, 0.056482, 0.277783, 0.280426, 0.104144, 0.111102, 0.100716, 0.085001, 0.087372, 0.083243, 0.081183, 0.110315, 0.093244]"
CC(C)(C)N(C(=O)O)c1ccc2c(C#N)cccc2c1,"[-0.411887, 0.382775, -0.419743, -0.421569, -0.331346, 0.744487, -0.612482, -0.57611, 0.219599, -0.148083, -0.119773, 0.038208, 0.000499, 0.279767, -0.4468, -0.093692, -0.094482, -0.106318, 0.07783, -0.203516, 0.117321, 0.12987, 0.113898, 0.115595, 0.125051, 0.119085, 0.123544, 0.115004, 0.12327, 0.423602, 0.131201, 0.114939, 0.125163, 0.117059, 0.11953, 0.128503]"
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1nc3ccccc3o1)O2,"[-0.369662, 0.154932, -0.16162, -0.182956, 0.156694, 0.120576, -0.251153, -0.380719, 0.500675, -0.521925, 0.102905, -0.414823, 0.533939, -0.460092, -0.465133, 0.559172, -0.494329, 0.137042, -0.155145, -0.113704, -0.098988, -0.197207, 0.175592, -0.253297, -0.245284, 0.11806, 0.117543, 0.116717, 0.110406, 0.140168, 0.130654, 0.345921, 0.146253, 0.140354, 0.153579, 0.328323, 0.127503, 0.105426, 0.108225, 0.135379]"
O=S1(=O)C(N2CCOCC2)=C(c2ccccc2)c2ccccc21,"[-0.558389, 1.043525, -0.567963, -0.037335, -0.070313, -0.079829, 0.036111, -0.292916, 0.035199, -0.06914, -0.12143, 0.092651, -0.140513, -0.08879, -0.101792, -0.091317, -0.138492, 0.072097, -0.137361, -0.062543, -0.117743, -0.061847, -0.15437, 0.102254, 0.079934, 0.08339, 0.057136, 0.056616, 0.083183, 0.092695, 0.072524, 0.111071, 0.104168, 0.103216, 0.106867, 0.110414, 0.107939, 0.108656, 0.112047, 0.12039]"
C[C@]12Cc3ccc(O)cc3C[C@H](N1)c1ccccc12,"[-0.401444, 0.275488, -0.22584, 0.028258, -0.119942, -0.269298, 0.327063, -0.512673, -0.283794, 0.088702, -0.202126, 0.130635, -0.518963, 0.009454, -0.137146, -0.105388, -0.109356, -0.124488, -0.019008, 0.120815, 0.114064, 0.119191, 0.090149, 0.089915, 0.101685, 0.120676, 0.396778, 0.12548, 0.090329, 0.088211, 0.061406, 0.248057, 0.105379, 0.097385, 0.098391, 0.101953]"
CCOC(CC)C(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1,"[-0.361381, 0.112697, -0.29761, 0.076917, -0.135331, -0.321994, 0.446917, -0.527122, -0.099616, -0.225834, -0.131306, 0.400683, -0.449394, 0.247799, -0.183563, -0.141996, 0.124965, -0.236905, 0.553268, -0.573526, -0.412708, 0.110937, 0.116807, 0.110916, 0.046443, 0.042323, 0.052413, 0.078233, 0.086331, 0.10291, 0.095126, 0.106837, 0.105643, 0.105965, 0.10632, 0.102405, 0.124483, 0.147833, 0.159632, 0.333487]"
NC(=O)c1nc(-c2sc3ccccc3c2Cl)oc1N,"[-0.691117, 0.592186, -0.610345, -0.165255, -0.390607, 0.341285, -0.130963, 0.047437, 0.021134, -0.131719, -0.091666, -0.096963, -0.122422, 0.001663, 0.060318, -0.066708, -0.243185, 0.44548, -0.632957, 0.353963, 0.337656, 0.123041, 0.110677, 0.110255, 0.108817, 0.355049, 0.364945]"
CCCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)O,"[-0.327351, -0.064234, -0.163969, 0.046403, -0.367783, 0.004395, -0.563087, 1.164419, -0.580422, -0.577321, -0.107271, -0.081145, -0.089269, -0.06834, -0.087067, -0.076437, 0.640505, -0.553905, -0.53703, 0.096401, 0.09954, 0.097429, 0.063016, 0.062551, 0.077726, 0.070065, 0.065496, 0.109199, 0.111151, 0.113518, 0.096087, 0.310015, 0.124913, 0.116717, 0.112304, 0.11601, 0.118629, 0.428142]"
O1c2c(cc3c(c2)N=C2C(=C(O)OC2)C3c2ccc(OC)cc2)OC1,"[-0.256369, 0.155836, 0.148658, -0.241828, -0.019459, 0.174539, -0.273722, -0.466553, 0.234985, -0.278113, 0.467508, -0.461862, -0.306092, 0.001834, 0.012353, 0.042535, -0.114687, -0.213355, 0.253035, -0.220724, -0.131127, -0.243515, -0.12555, -0.257955, 0.229105, 0.136401, 0.144835, 0.427883, 0.108968, 0.10979, 0.071851, 0.106896, 0.126649, 0.107887, 0.094671, 0.093883, 0.116459, 0.105481, 0.067198, 0.07167]"
Oc1ccc(O)c2c1CCNC2c1c(F)ccc(F)c1F,"[-0.501736, 0.239538, -0.236551, -0.238823, 0.251719, -0.497711, -0.094866, -0.014174, -0.165969, 0.020896, -0.447625, 0.14408, -0.171813, 0.255383, -0.146514, -0.220576, -0.180945, 0.159957, -0.138087, 0.154553, -0.114982, 0.393608, 0.123822, 0.125456, 0.397689, 0.092506, 0.087835, 0.071769, 0.040382, 0.25096, 0.067924, 0.142941, 0.149356]"
O=C(O[C@@H]1C(=O)C(=C)[C@H]2[C@@H](C(C)(C)C2)[C@H](O)C(=O)/C(C)=C\1)C,"[-0.540547, 0.688739, -0.308251, 0.087558, 0.39078, -0.426747, 0.013308, -0.319457, -0.023927, -0.122415, 0.227243, -0.39018, -0.38606, -0.217845, 0.113458, -0.517663, 0.380565, -0.441943, 0.060108, -0.363301, -0.206718, -0.495981, 0.081927, 0.140816, 0.142424, 0.075628, 0.083031, 0.108248, 0.113949, 0.107025, 0.102803, 0.11273, 0.110237, 0.091817, 0.096147, 0.056349, 0.3874, 0.123102, 0.130134, 0.126652, 0.131274, 0.164638, 0.159625, 0.153318]"
N#Cc1cc(NC2CCCC2CO)nc2ccccc12,"[-0.425348, 0.283696, 0.064374, -0.235225, 0.401594, -0.432147, 0.14164, -0.185789, -0.109842, -0.146891, -0.050237, 0.089108, -0.559568, -0.470553, 0.22939, -0.17383, -0.074844, -0.104456, -0.127793, -0.023916, 0.143606, 0.288474, 0.052847, 0.084964, 0.075315, 0.067353, 0.065348, 0.075263, 0.070152, 0.075031, 0.040248, 0.040896, 0.379205, 0.120213, 0.110738, 0.111044, 0.109944]"
Cc1cc(Br)c(C)c(O)c1C1(CN)CC1,"[-0.368185, 0.152906, -0.259427, 0.063072, -0.144432, -0.00246, -0.350793, 0.22654, -0.482745, -0.156378, 0.097755, 0.027852, -0.69232, -0.237132, -0.280435, 0.122625, 0.124196, 0.120385, 0.125682, 0.117549, 0.117547, 0.127315, 0.387999, 0.040522, 0.065689, 0.291564, 0.283856, 0.111189, 0.120097, 0.125706, 0.12426]"
COC[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O,"[-0.132276, -0.253427, 0.025571, -0.044575, -0.194563, 0.027632, 0.654807, -0.547357, -0.559209, -0.46982, 0.060238, 0.133189, -0.22512, 0.139539, -0.37034, -0.36958, -0.463692, 0.637659, -0.47638, -0.62716, 0.077693, 0.078836, 0.097626, 0.05695, 0.039679, 0.060252, 0.092526, 0.094594, 0.090025, 0.419561, 0.245732, 0.04829, 0.056976, 0.075856, 0.087553, 0.043129, 0.10279, 0.107541, 0.106242, 0.10626, 0.109259, 0.103455, 0.305827, 0.137667, 0.155119, 0.155428]"
OCC(O)C1NCCc2ccc(O)c(Br)c21,"[-0.561959, 0.05377, 0.151258, -0.529315, 0.06425, -0.465357, 0.02509, -0.200228, 0.0469, -0.140132, -0.221665, 0.270756, -0.498295, -0.086552, -0.07672, -0.018305, 0.371687, 0.042684, 0.082319, 0.038105, 0.383721, 0.075822, 0.245449, 0.050924, 0.071104, 0.10456, 0.086857, 0.117605, 0.140271, 0.375397]"
OC(c1ccccc1)(c1ccccc1)C12CCN(CC1)CC2,"[-0.549561, 0.219718, 0.025397, -0.136584, -0.093112, -0.11047, -0.095265, -0.126708, 0.012317, -0.127848, -0.097335, -0.106755, -0.097381, -0.138301, 0.100908, -0.198808, -0.018903, -0.261986, -0.018562, -0.195297, -0.011947, -0.205935, 0.36479, 0.099565, 0.102611, 0.102531, 0.101068, 0.094823, 0.098641, 0.104128, 0.101838, 0.10378, 0.105983, 0.072867, 0.085253, 0.061779, 0.064455, 0.062633, 0.062274, 0.07362, 0.086852, 0.061772, 0.062941, 0.079923, 0.078291]"
CN(C)c1ncc(Br)c2cccc(N)c12,"[-0.221973, -0.152788, -0.214859, 0.31351, -0.374839, 0.02571, 0.008189, -0.114378, 0.083441, -0.214038, -0.035384, -0.25685, 0.312174, -0.640849, -0.155785, 0.102293, 0.081772, 0.10752, 0.104428, 0.103049, 0.089066, 0.103144, 0.097124, 0.106498, 0.11975, 0.295231, 0.328843]"
O=C(OC)[C@H]1C2(C=Cc3c(cccc3)C=C2)[C@H]1C(=O)OC,"[-0.519324, 0.616103, -0.256792, -0.122863, -0.21517, 0.15744, -0.141756, -0.144729, 0.070756, 0.067122, -0.138772, -0.09679, -0.09899, -0.14673, -0.141664, -0.131967, -0.225362, 0.602226, -0.524523, -0.25684, -0.125829, 0.109917, 0.100244, 0.105485, 0.14568, 0.111002, 0.110772, 0.108785, 0.104151, 0.10392, 0.109031, 0.111386, 0.111573, 0.130268, 0.102572, 0.099541, 0.11013]"
CCSc1c(/C=C/C(=O)O)ccc2c1cc(C)n2C,"[-0.31375, -0.083154, -0.122367, -0.020648, 0.037582, -0.017797, -0.285257, 0.68544, -0.582403, -0.555211, -0.15076, -0.179687, 0.098327, -0.010311, -0.352385, 0.21268, -0.396372, -0.0287, -0.213709, 0.1094, 0.111307, 0.107834, 0.091524, 0.087191, 0.108213, 0.144197, 0.419621, 0.109907, 0.115128, 0.133571, 0.126265, 0.12785, 0.144637, 0.109339, 0.123247, 0.109251]"
S(=O)(=O)(NN(c1ccccc1)C)c1ccccc1,"[1.139064, -0.594402, -0.554333, -0.468517, -0.018713, 0.14307, -0.188711, -0.073868, -0.120342, -0.078196, -0.171294, -0.243693, -0.114165, -0.077448, -0.085018, -0.061974, -0.085151, -0.071487, 0.289596, 0.111503, 0.104048, 0.102411, 0.10392, 0.117265, 0.099316, 0.110904, 0.116838, 0.11942, 0.111338, 0.107661, 0.113194, 0.117766]"
C=C(COCP(=O)(O)O)Cn1cnc2c(N)ncnc12,"[-0.402735, 0.107047, 0.016342, -0.233598, -0.252673, 1.377904, -0.828151, -0.694559, -0.710376, -0.061823, -0.066886, 0.134519, -0.43217, -0.056685, 0.440916, -0.622909, -0.537042, 0.27029, -0.49783, 0.266508, 0.14243, 0.152091, 0.083345, 0.078498, 0.13192, 0.132139, 0.462458, 0.460885, 0.113234, 0.106692, 0.132349, 0.355047, 0.352137, 0.080687]"
NCc1c(-c2ccc(Cl)cc2Cl)nn2cccnc12,"[-0.682161, 0.074594, -0.180989, 0.12499, -0.010841, -0.076176, -0.164672, 0.175545, -0.12225, -0.221062, 0.1332, -0.089366, -0.373043, 0.147567, 0.041783, -0.220777, 0.122454, -0.35532, 0.215578, 0.279546, 0.272207, 0.060418, 0.070774, 0.123618, 0.132269, 0.14892, 0.13596, 0.139304, 0.09793]"
COc1ccc(C)cc1N1C(=O)NC2CC1(C)Oc1ccccc12,"[-0.127347, -0.178995, 0.178941, -0.225192, -0.139799, 0.137669, -0.370861, -0.199398, 0.101517, -0.352493, 0.651687, -0.56688, -0.496717, 0.13939, -0.307425, 0.445815, -0.438111, -0.331649, 0.225794, -0.211562, -0.100949, -0.131507, -0.147053, -0.032169, 0.110048, 0.100395, 0.095325, 0.121323, 0.110136, 0.114984, 0.116577, 0.115285, 0.122871, 0.33078, 0.041072, 0.129775, 0.120368, 0.131349, 0.138666, 0.133766, 0.128707, 0.098094, 0.10126, 0.116515]"
CNCc1nc(C(C)C)ncc1-n1nc(C)nc1C,"[-0.179182, -0.339606, -0.058028, 0.235608, -0.440341, 0.394611, 0.031936, -0.346961, -0.349145, -0.381474, 0.085622, 0.007795, 0.039223, -0.413165, 0.394336, -0.409476, -0.542318, 0.363953, -0.425713, 0.095824, 0.07208, 0.093011, 0.24535, 0.070513, 0.091992, 0.067878, 0.110884, 0.106532, 0.105712, 0.110651, 0.104178, 0.107843, 0.112189, 0.138221, 0.13978, 0.139602, 0.140878, 0.127871, 0.151335]"
Nc1nc(-c2ccccc2Cl)nn1C(=O)C1CC1,"[-0.65635, 0.535043, -0.578924, 0.32578, -0.034094, -0.097018, -0.10677, -0.068631, -0.1614, 0.130996, -0.111164, -0.378122, -0.076138, 0.535116, -0.51126, -0.144677, -0.198308, -0.200383, 0.350165, 0.363908, 0.119462, 0.111939, 0.113348, 0.128986, 0.113195, 0.125175, 0.121454, 0.125877, 0.122796]"
Clc1cc(N=C(Oc2ccccc2)NC#N)ccc1,"[-0.13924, 0.17675, -0.254643, 0.277064, -0.495313, 0.57253, -0.301779, 0.262776, -0.211822, -0.061953, -0.10632, -0.062758, -0.195755, -0.40594, 0.458886, -0.508608, -0.199187, -0.056479, -0.194392, 0.135149, 0.136052, 0.108926, 0.104655, 0.109442, 0.135311, 0.354733, 0.125628, 0.11046, 0.125827]"
Cc1[nH]nc(C(F)F)c1I,"[-0.395273, 0.231909, -0.136579, -0.270089, 0.01817, 0.427145, -0.210186, -0.228195, -0.182347, -0.027858, 0.137459, 0.140104, 0.135913, 0.317882, 0.041944]"
CC(C)C(c1nc2ccccc2n1CCO)N(C)CCO,"[-0.366742, 0.089195, -0.362221, -0.002454, 0.269803, -0.462235, 0.144576, -0.161279, -0.120956, -0.108155, -0.185323, 0.079727, -0.104115, -0.072424, 0.092142, -0.536693, -0.175584, -0.230451, -0.087693, 0.094117, -0.554795, 0.103181, 0.108058, 0.107965, 0.058105, 0.111897, 0.094232, 0.106983, 0.06086, 0.120673, 0.103314, 0.103963, 0.117047, 0.092304, 0.086271, 0.046219, 0.07538, 0.371586, 0.105056, 0.083222, 0.098596, 0.071805, 0.064136, 0.067304, 0.034768, 0.368635]"
COc1ccccc1C(C)(Cc1cccs1)C(=O)O,"[-0.136745, -0.185352, 0.221464, -0.244224, -0.067898, -0.13888, -0.113432, -0.053204, 0.053405, -0.374425, -0.195519, 0.051978, -0.173996, -0.117126, -0.199551, 0.030815, 0.637452, -0.549626, -0.538124, 0.110771, 0.101225, 0.097147, 0.120064, 0.101627, 0.10414, 0.101602, 0.114593, 0.114722, 0.113238, 0.101976, 0.104837, 0.120478, 0.121644, 0.148961, 0.415961]"
O=C(CC(O)(CCO)C(F)(F)F)NCc1ccccc1,"[-0.558128, 0.579227, -0.368565, 0.203926, -0.564067, -0.270188, 0.137495, -0.559102, 0.703537, -0.25038, -0.243413, -0.230585, -0.398361, -0.007663, 0.065138, -0.15241, -0.091625, -0.104922, -0.09281, -0.142686, 0.142668, 0.130308, 0.384466, 0.09705, 0.102692, 0.037022, 0.074749, 0.368426, 0.299526, 0.093119, 0.077927, 0.108648, 0.104947, 0.106628, 0.106708, 0.110699]"
CC(C)CC1OC(=O)c2c1ccc(Br)c2N,"[-0.367861, 0.128819, -0.367543, -0.220237, 0.183022, -0.325995, 0.585134, -0.540111, -0.242676, 0.050609, -0.180107, -0.086166, -0.027693, -0.110274, 0.297247, -0.608667, 0.10513, 0.100059, 0.108366, 0.044266, 0.104287, 0.103549, 0.105693, 0.087676, 0.099375, 0.070151, 0.116643, 0.125919, 0.334431, 0.326955]"
Cn1c2c(c(=O)n(C)c1=O)N1CC(C(=O)O)N=C1N2,"[-0.210757, -0.123004, 0.277211, -0.185284, 0.469499, -0.560711, -0.183329, -0.20273, 0.571869, -0.587921, -0.144714, -0.057046, 0.027948, 0.673221, -0.575809, -0.551242, -0.585253, 0.470127, -0.372941, 0.140764, 0.128599, 0.127031, 0.115558, 0.126003, 0.120136, 0.098387, 0.092761, 0.097067, 0.441639, 0.36292]"
CCN(c1ccc(C(=O)NC(C)C(C)n2cncn2)cc1)C(C)C,"[-0.352366, 0.027677, -0.263058, 0.190075, -0.174772, -0.09355, -0.060179, 0.53443, -0.564966, -0.439831, 0.16067, -0.39337, 0.093725, -0.390169, 0.112101, 0.092478, -0.439417, 0.147228, -0.345793, -0.112622, -0.16456, 0.219227, -0.400032, -0.38672, 0.108093, 0.101185, 0.108386, 0.04136, 0.06887, 0.114063, 0.112176, 0.288507, 0.075038, 0.114379, 0.128724, 0.117912, 0.081803, 0.117353, 0.129485, 0.126573, 0.12481, 0.12109, 0.105558, 0.114242, 0.043378, 0.116182, 0.111508, 0.105716, 0.107558, 0.112217, 0.107622]"
COc1c(Cl)cc(Cl)cc1S(=O)(=O)NCCN,"[-0.130872, -0.238556, 0.183188, 0.072833, -0.066173, -0.178586, 0.167356, -0.111795, -0.140199, -0.17844, 1.158376, -0.583495, -0.572515, -0.530982, -0.004591, 0.039091, -0.698835, 0.12018, 0.107028, 0.090028, 0.158487, 0.150853, 0.317506, 0.084288, 0.082396, 0.056789, 0.069078, 0.289304, 0.288255]"
COc1cccc(O)c1-c1cc(=O)c2c(O)cc(O)c(OC)c2o1,"[-0.132134, -0.192587, 0.263872, -0.285461, -0.019652, -0.297081, 0.332902, -0.479991, -0.242454, 0.334531, -0.364303, 0.466449, -0.530885, -0.296465, 0.374001, -0.486784, -0.403102, 0.281376, -0.456542, -0.0119, -0.200968, -0.139706, 0.189815, -0.174056, 0.11276, 0.100923, 0.100644, 0.123662, 0.111953, 0.129944, 0.403971, 0.164185, 0.384028, 0.156469, 0.403306, 0.085753, 0.088513, 0.105011]"
Fc1c(C(=O)NC2=C(C(=O)C)[C@@H]3C(C)(C)[C@@H]3C2)cccc1,"[-0.147907, 0.275459, -0.166142, 0.56916, -0.517468, -0.393685, 0.263994, -0.206942, 0.508803, -0.516954, -0.456948, -0.139254, 0.19081, -0.380501, -0.375771, -0.101028, -0.210802, -0.079973, -0.118184, -0.052357, -0.223469, 0.306686, 0.143007, 0.138451, 0.14449, 0.092526, 0.111174, 0.109286, 0.108273, 0.110474, 0.104029, 0.113429, 0.095058, 0.097284, 0.108747, 0.12402, 0.11398, 0.111785, 0.146458]"
CCCC(C)NC(=O)COC(=O)c1sccc1N,"[-0.325215, -0.068325, -0.192726, 0.220798, -0.393903, -0.457666, 0.537532, -0.55635, -0.062321, -0.259628, 0.581105, -0.560138, -0.326847, 0.078725, -0.135947, -0.23412, 0.333244, -0.622537, 0.097317, 0.094713, 0.099555, 0.067111, 0.061407, 0.073713, 0.080367, 0.056408, 0.116764, 0.114306, 0.111367, 0.294204, 0.101385, 0.101975, 0.155007, 0.143548, 0.328796, 0.346376]"
CCC1Cc2c(SCC(=O)C3=NC=CC3)ncnc2S1,"[-0.327436, -0.114379, 0.048284, -0.17274, -0.05841, 0.186184, -0.034949, -0.274151, 0.446683, -0.438241, 0.154211, -0.322009, 0.006748, -0.112186, -0.222313, -0.400687, 0.268558, -0.414161, 0.205338, -0.09523, 0.103131, 0.106991, 0.102578, 0.08282, 0.078621, 0.078193, 0.099687, 0.105562, 0.155342, 0.134258, 0.114302, 0.126204, 0.149842, 0.146688, 0.086667]"
Clc1cc2c(cc1)C1N(C(=O)N2)N=C(C(=O)OC)C1,"[-0.130919, 0.177056, -0.269226, 0.227513, -0.063758, -0.096976, -0.18878, 0.104538, -0.092697, 0.6236, -0.559979, -0.44056, -0.195748, 0.073401, 0.547316, -0.511283, -0.242342, -0.125841, -0.227965, 0.145869, 0.123886, 0.12999, 0.07587, 0.347303, 0.105545, 0.106555, 0.115366, 0.118507, 0.123759]"
CN1CCC2(CC1)C(=O)c1ccccc1Oc1ccccc12,"[-0.230114, -0.193694, -0.022259, -0.202057, 0.024623, -0.187351, -0.018275, 0.408507, -0.451107, -0.156715, -0.069596, -0.127131, -0.049708, -0.207092, 0.251492, -0.239535, 0.202314, -0.191783, -0.081933, -0.108392, -0.122981, -0.034287, 0.097712, 0.095669, 0.074415, 0.078419, 0.047896, 0.091385, 0.090767, 0.086248, 0.092889, 0.066133, 0.048628, 0.115924, 0.111743, 0.107732, 0.135778, 0.132959, 0.10941, 0.108794, 0.114575]"
O=c1n(O)c2c(O)ccc(O)c2c2nn(-c3ccc(O)cc3)cc12,"[-0.529177, 0.465575, -0.002786, -0.400165, 0.00682, 0.22067, -0.505308, -0.168802, -0.251715, 0.28538, -0.483763, -0.139468, 0.172315, -0.303178, 0.156132, 0.107087, -0.144436, -0.239689, 0.329007, -0.501083, -0.204427, -0.132813, -0.048812, -0.203231, 0.395224, 0.376443, 0.135161, 0.131822, 0.406153, 0.126572, 0.134219, 0.403474, 0.140405, 0.123424, 0.142973]"
Cn1cc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NC2CC2)cn1,"[-0.260728, 0.23558, -0.053771, -0.245527, 1.200004, -0.589659, -0.586471, -0.563089, 0.063944, -0.230919, 0.107229, -0.162099, -0.090993, -0.108974, -0.084263, -0.146314, 0.510307, -0.551605, -0.424615, 0.151045, -0.263646, -0.261678, 0.017049, -0.315469, 0.127709, 0.138039, 0.13556, 0.146725, 0.316848, 0.076129, 0.103978, 0.106518, 0.113147, 0.102804, 0.101867, 0.101771, 0.110235, 0.283733, 0.085345, 0.120695, 0.118397, 0.109695, 0.117616, 0.137848]"
CSc1nnc(SCCC(C)(C)O)s1,"[-0.344437, 0.009563, 0.082952, -0.225697, -0.225188, 0.090862, -0.030446, -0.123235, -0.201607, 0.436786, -0.44336, -0.438286, -0.60461, 0.045448, 0.144498, 0.162893, 0.144692, 0.104355, 0.103468, 0.097558, 0.097669, 0.122637, 0.124798, 0.12118, 0.119368, 0.121189, 0.123077, 0.383872]"
Cc1cc(F)cc2c1SCCCC21CCNC1,"[-0.371879, 0.157555, -0.305435, 0.30417, -0.168541, -0.295243, 0.050084, -0.069887, -0.09867, -0.139718, -0.124727, -0.182388, 0.102597, -0.209832, 0.018431, -0.441286, -0.040393, 0.122496, 0.112113, 0.122511, 0.142166, 0.13251, 0.102226, 0.109463, 0.079001, 0.07239, 0.079216, 0.070539, 0.087166, 0.080825, 0.053308, 0.070174, 0.238966, 0.062888, 0.077207]"
N#Cc1nonc1CSCC(=O)Oc1ccccc1C(=O)O,"[-0.357709, 0.279651, 0.070943, -0.153587, 0.099358, -0.19446, 0.167091, -0.213949, -0.033524, -0.31482, 0.649811, -0.51135, -0.306794, 0.277555, -0.19298, -0.040827, -0.113501, -0.061423, -0.168073, 0.659876, -0.540872, -0.542565, 0.161885, 0.144631, 0.185198, 0.142945, 0.133783, 0.115357, 0.114688, 0.117713, 0.425949]"
CC(C)N(CCO)c1c(N)cnc2ccc(Br)cc12,"[-0.392386, 0.211952, -0.391283, -0.222972, -0.054434, 0.100704, -0.55765, 0.024775, 0.16252, -0.625648, 0.026354, -0.36708, 0.173227, -0.131729, -0.14892, 0.120174, -0.143918, -0.183684, -0.001055, 0.118639, 0.10572, 0.126287, 0.036322, 0.106412, 0.113268, 0.108472, 0.084148, 0.0608, 0.05049, 0.040289, 0.372257, 0.296373, 0.329696, 0.094897, 0.122949, 0.122878, 0.111158]"
NS(=O)(=O)c1ccc(Nc2c(-c3ccccc3)c(=O)c2=O)cc1,"[-0.82624, 1.23278, -0.593891, -0.59083, -0.133687, -0.05515, -0.169845, 0.240122, -0.272542, 0.112882, -0.127774, 0.094762, -0.139426, -0.091123, -0.084356, -0.086898, -0.114862, 0.29629, -0.422648, 0.265376, -0.373632, -0.18873, -0.061655, 0.361542, 0.362252, 0.129623, 0.138057, 0.290885, 0.104117, 0.109826, 0.110142, 0.109904, 0.112773, 0.134694, 0.127263]"
O=C(NCC1(Cc2ccccc2)CCC1)c1ncoc1C1CCCO1,"[-0.566345, 0.521285, -0.395734, -0.023662, 0.139834, -0.228443, 0.120133, -0.153349, -0.098288, -0.113136, -0.097838, -0.152904, -0.200737, -0.129917, -0.202728, -0.058044, -0.38556, 0.209742, -0.155018, 0.145104, 0.147963, -0.181752, -0.149449, 0.067339, -0.312845, 0.2776, 0.074519, 0.070295, 0.091078, 0.088811, 0.106521, 0.102074, 0.103189, 0.101628, 0.105694, 0.083503, 0.080922, 0.071923, 0.078448, 0.08334, 0.084336, 0.124766, 0.075887, 0.09412, 0.091014, 0.081744, 0.080604, 0.063262, 0.039072]"
NC(=O)C1CN(Cc2ccccc2)CCN1C(=O)c1ccno1,"[-0.695286, 0.588805, -0.564853, -0.019258, -0.071407, -0.198944, -0.075913, 0.084288, -0.136037, -0.101222, -0.109526, -0.089297, -0.14644, -0.057851, -0.053763, -0.163008, 0.443707, -0.524603, 0.108982, -0.238661, 0.038224, -0.204106, -0.045415, 0.348772, 0.334433, 0.096096, 0.087292, 0.080631, 0.059588, 0.078609, 0.105916, 0.105152, 0.103064, 0.10048, 0.097707, 0.084952, 0.081264, 0.071127, 0.079433, 0.172102, 0.144965]"
Cc1ncn(CC(O)(P(=O)(O)O)P(=O)(O)O)c1C,"[-0.368373, 0.141816, -0.531303, 0.103814, -0.023577, -0.04307, -0.173266, -0.488068, 1.293497, -0.782705, -0.663192, -0.670925, 1.283997, -0.791773, -0.654292, -0.645245, 0.065505, -0.376967, 0.114359, 0.122675, 0.114416, 0.107695, 0.113216, 0.11101, 0.408839, 0.461346, 0.4687, 0.462088, 0.45922, 0.136824, 0.122186, 0.121555]"
Nc1nc(OCc2ccccc2)c2c(ncn2Cc2ccccc2)n1,"[-0.678074, 0.608074, -0.57804, 0.408919, -0.23653, 0.031534, 0.065588, -0.145213, -0.092369, -0.106281, -0.09196, -0.138772, -0.159026, 0.348533, -0.484635, 0.136937, 0.014644, -0.064653, 0.066063, -0.143704, -0.087683, -0.097272, -0.090344, -0.143645, -0.567672, 0.342068, 0.345561, 0.079386, 0.080168, 0.110233, 0.104246, 0.105713, 0.104296, 0.111823, 0.113138, 0.094239, 0.092591, 0.112258, 0.104811, 0.104642, 0.106874, 0.113536]"
CN1CC2OCc3sc(Br)cc3C2C1,"[-0.233477, -0.174644, -0.101178, 0.160948, -0.302503, 0.052616, -0.076749, 0.051515, 0.004382, -0.062572, -0.210533, 0.037236, -0.079469, -0.053535, 0.098747, 0.074539, 0.096993, 0.071133, 0.086204, 0.040985, 0.068192, 0.085035, 0.148052, 0.087706, 0.064597, 0.065778]"
S=c1n2c(c3c(=O)n(-c4ccccc4)nc-3[nH]1)CCCCC2,"[-0.514797, 0.366814, -0.074398, 0.282331, -0.301837, 0.459973, -0.516728, -0.01975, 0.180226, -0.186209, -0.084393, -0.127075, -0.08434, -0.19283, -0.38468, 0.32445, -0.31283, -0.200903, -0.115509, -0.14016, -0.148257, -0.022268, 0.111663, 0.107467, 0.101729, 0.105524, 0.123975, 0.343121, 0.122774, 0.120387, 0.076131, 0.088366, 0.07645, 0.075136, 0.096718, 0.085848, 0.085718, 0.092162]"
CCC1CN(C(=O)c2cccc3c2OCC(=O)N3)CC1N(C)C,"[-0.319331, -0.11046, -0.037576, -0.053946, -0.149529, 0.48518, -0.566495, -0.127203, -0.109849, -0.106326, -0.177346, 0.125489, 0.135451, -0.204151, -0.073294, 0.550842, -0.561583, -0.403173, -0.073687, 0.066905, -0.172542, -0.23089, -0.227511, 0.091516, 0.104363, 0.100121, 0.070518, 0.065799, 0.064175, 0.070093, 0.079751, 0.11474, 0.11313, 0.12578, 0.12543, 0.10657, 0.341966, 0.093371, 0.080806, 0.036741, 0.102901, 0.076311, 0.09787, 0.103379, 0.098291, 0.077408]"
OC1CC(C(F)(F)F)Oc2ccc(Cl)cc21,"[-0.548949, 0.241167, -0.27102, 0.026798, 0.728553, -0.246792, -0.238301, -0.246203, -0.252795, 0.226493, -0.181787, -0.13878, 0.134046, -0.146915, -0.175075, -0.093519, 0.377262, 0.064961, 0.122697, 0.115602, 0.099873, 0.141273, 0.129696, 0.131716]"
CCc1c(C#N)c(N)nc(SC(C(N)=O)c2ccccc2)c1C#N,"[-0.314863, -0.133625, 0.162229, -0.185869, 0.29368, -0.441447, 0.463979, -0.61508, -0.43344, 0.223129, -0.038408, -0.141213, 0.608189, -0.688299, -0.557828, 0.080219, -0.122851, -0.091777, -0.097256, -0.096431, -0.145779, -0.138305, 0.284102, -0.437498, 0.107433, 0.111316, 0.119588, 0.101494, 0.106573, 0.349602, 0.354255, 0.120136, 0.349953, 0.30223, 0.114313, 0.107008, 0.104943, 0.105691, 0.109908]"
C(=C1c2ccccc2-c2ccccc21)[C@H]1CCCNC1,"[-0.109271, -0.022448, 0.015225, -0.135308, -0.105755, -0.107449, -0.135264, 0.009751, 0.018777, -0.137613, -0.098499, -0.109066, -0.134038, 0.023793, 0.002405, -0.138752, -0.147263, 0.031574, -0.447615, -0.023761, 0.097321, 0.105355, 0.101954, 0.102497, 0.109832, 0.111907, 0.101407, 0.103222, 0.101308, 0.057396, 0.074289, 0.069576, 0.08114, 0.074636, 0.044772, 0.040969, 0.239336, 0.072912, 0.060749]"
CC1OCCC1S(=O)(=O)N1CCc2cc(Br)ccc21,"[-0.408562, 0.250032, -0.316676, 0.078799, -0.180299, -0.204317, 1.120244, -0.554219, -0.567106, -0.29719, 0.004625, -0.167723, 0.047859, -0.189836, 0.092747, -0.156315, -0.134022, -0.181279, 0.154899, 0.121376, 0.125303, 0.120398, 0.041613, 0.068121, 0.049985, 0.107061, 0.096416, 0.12638, 0.086064, 0.073475, 0.10123, 0.103899, 0.132839, 0.126075, 0.128106]"
CC1C2=CC(=O)OC2(O)CC2C1CCC1C(C)(C(=O)O)CCCC21C,"[-0.360203, 0.030023, 0.037458, -0.341187, 0.619665, -0.524578, -0.388972, 0.471626, -0.57216, -0.268667, -0.048639, -0.019451, -0.147734, -0.152295, -0.058476, 0.036411, -0.380225, 0.640409, -0.559623, -0.53843, -0.15913, -0.125357, -0.177714, 0.144367, -0.386408, 0.112753, 0.109903, 0.111956, 0.067872, 0.175775, 0.403585, 0.111973, 0.119576, 0.050717, 0.05898, 0.079475, 0.071805, 0.080268, 0.0781, 0.053536, 0.118105, 0.110292, 0.111564, 0.415855, 0.084948, 0.077074, 0.073452, 0.073275, 0.073315, 0.073558, 0.108421, 0.110738, 0.112415]"
O=S(O)c1cc(C(F)(F)F)ccc1Br,"[-0.57613, 0.770674, -0.626564, -0.105706, -0.078624, -0.115297, 0.759052, -0.2491, -0.255152, -0.246573, -0.044313, -0.116838, 0.125828, -0.078565, 0.444152, 0.123657, 0.133455, 0.136043]"
S1(=O)(=O)NC[C@]23O[C@H]([C@@H](c4ccc(F)cc4)C2)C[C@H]13,"[1.187614, -0.577458, -0.605098, -0.548233, -0.043753, 0.269381, -0.339519, 0.163841, -0.063646, 0.05645, -0.112042, -0.226448, 0.294034, -0.170001, -0.228794, -0.117038, -0.25889, -0.184265, -0.234662, 0.327738, 0.091239, 0.08824, 0.075013, 0.08096, 0.118108, 0.141351, 0.141085, 0.11173, 0.111402, 0.101884, 0.110872, 0.103126, 0.135778]"
Cc1cccnc1SCC(=O)N1CCNCC1,"[-0.36702, 0.082316, -0.103549, -0.165871, 0.082464, -0.351356, 0.138778, -0.060959, -0.2831, 0.530986, -0.538949, -0.201907, -0.04249, -0.011648, -0.437415, -0.012606, -0.051563, 0.122564, 0.122392, 0.125079, 0.117657, 0.11441, 0.086548, 0.139332, 0.12734, 0.093729, 0.074353, 0.050117, 0.077492, 0.248227, 0.047664, 0.077611, 0.090835, 0.078537]"
CC(C)C(C(=O)c1ccn(C)c1)N1CCNCC1,"[-0.364242, 0.105086, -0.365675, -0.034765, 0.392938, -0.467005, -0.129377, -0.205191, -0.113566, 0.119341, -0.234341, -0.103908, -0.181527, -0.072583, -0.00363, -0.444865, -0.006985, -0.069548, 0.098369, 0.10422, 0.103949, 0.046329, 0.105649, 0.111783, 0.10313, 0.034158, 0.134576, 0.126243, 0.119987, 0.11055, 0.1254, 0.118208, 0.078318, 0.039506, 0.069387, 0.066198, 0.236083, 0.067768, 0.06654, 0.043521, 0.069971]"
O=c1[nH]c(SCc2cc3c(cc2Cl)OCO3)nc2[nH]cnc12,"[-0.55119, 0.527707, -0.401829, 0.363586, -0.083098, -0.160936, 0.036577, -0.23335, 0.157564, 0.177546, -0.258978, 0.096484, -0.116181, -0.243361, 0.222253, -0.249278, -0.481758, 0.318643, -0.303827, 0.166291, -0.384845, -0.087177, 0.338123, 0.109952, 0.120383, 0.14866, 0.159403, 0.080174, 0.08006, 0.336257, 0.116148]"
SC(OCCN1C(=O)c2c(cccc2)C1=O)=NCc1occc1,"[-0.2418, 0.401318, -0.227888, 0.043552, -0.031491, -0.233958, 0.494943, -0.464959, -0.077143, -0.069296, -0.071616, -0.078051, -0.076238, -0.075948, 0.490527, -0.475677, -0.475274, -0.014858, 0.201568, -0.175714, 0.010924, -0.189086, -0.250854, 0.196022, 0.073683, 0.079243, 0.073706, 0.104367, 0.121224, 0.115651, 0.115023, 0.124899, 0.084043, 0.100987, 0.111061, 0.138135, 0.148979]"
Cc1c(CC(=O)O)c(=O)n2nc(-c3ccccc3)nc2n1C,"[-0.403822, 0.242113, -0.192623, -0.283188, 0.707271, -0.564528, -0.554986, 0.463568, -0.50686, -0.021791, -0.339657, 0.305462, 0.018739, -0.111176, -0.097319, -0.092288, -0.099268, -0.109853, -0.525204, 0.362729, -0.050966, -0.214375, 0.143949, 0.143765, 0.146366, 0.138265, 0.143171, 0.424188, 0.112897, 0.109369, 0.10522, 0.108269, 0.108272, 0.138095, 0.123368, 0.122831]"
S=C(NN=CC1=CC[C@@H]2C(C)(C)[C@H]1C2)NCCCC,"[-0.548012, 0.397579, -0.254629, -0.220008, 0.057968, 0.025018, -0.122306, -0.145257, -0.031129, 0.185997, -0.380442, -0.386252, -0.063997, -0.21129, -0.363002, 0.030813, -0.157048, -0.066581, -0.327742, 0.289647, 0.086213, 0.093831, 0.083815, 0.086245, 0.060706, 0.105212, 0.106079, 0.104849, 0.101329, 0.107456, 0.106899, 0.073112, 0.083916, 0.08482, 0.294457, 0.063437, 0.064186, 0.076846, 0.0785, 0.068074, 0.067788, 0.097364, 0.097949, 0.097591]"
CCOC(=O)C1C(=O)Nc2nc(N)[nH]c(=O)c2C1c1ccccc1,"[-0.367243, 0.124943, -0.291757, 0.606824, -0.52143, -0.27693, 0.58321, -0.520161, -0.418285, 0.407256, -0.604725, 0.632161, -0.679608, -0.473699, 0.544483, -0.576385, -0.312985, 0.009562, 0.063906, -0.12816, -0.090265, -0.107737, -0.095956, -0.138126, 0.115986, 0.116513, 0.116478, 0.070283, 0.068083, 0.148914, 0.33376, 0.361886, 0.356846, 0.34727, 0.083471, 0.10007, 0.102969, 0.100997, 0.100306, 0.107277]"
CC(=O)c1cncn1Cc1ccccc1Br,"[-0.465555, 0.49594, -0.496871, -0.075387, -0.010079, -0.398717, 0.103464, 0.008106, -0.067023, 0.028131, -0.121871, -0.090414, -0.071393, -0.136269, 0.06455, -0.110026, 0.148605, 0.143448, 0.149711, 0.127298, 0.113072, 0.101393, 0.078907, 0.123115, 0.113775, 0.117378, 0.126712]"
O=C(Nc1ccc(C(F)(F)F)cc1)c1cccnc1F,"[-0.499448, 0.563458, -0.417245, 0.269264, -0.187915, -0.065728, -0.159921, 0.765893, -0.259566, -0.259778, -0.249734, -0.066185, -0.193904, -0.216144, -0.015844, -0.166709, 0.133708, -0.413923, 0.424928, -0.158629, 0.305079, 0.133843, 0.122139, 0.116968, 0.131929, 0.131984, 0.130204, 0.101275]"
Cc1c(C(=O)CSc2ccccc2Cl)sc2ncnn12,"[-0.3913, 0.221136, -0.223339, 0.488346, -0.442573, -0.283078, -0.048675, -0.019786, -0.107545, -0.0893, -0.061538, -0.14461, 0.111383, -0.118438, 0.095733, 0.209138, -0.445378, 0.166321, -0.315478, 0.072327, 0.139856, 0.15226, 0.151608, 0.159233, 0.123581, 0.113418, 0.113025, 0.114968, 0.1312, 0.127503]"
O=C1O[C@@H]2O[C@]3(C)OO[C@]24[C@@H](C1=C1CC1)CC[C@@H](C)[C@@H]4CC3,"[-0.518366, 0.591588, -0.33637, 0.293087, -0.340769, 0.471847, -0.455774, -0.213716, -0.157482, 0.102841, -0.036933, -0.163169, 0.125717, -0.243638, -0.248581, -0.144192, -0.158245, 0.05383, -0.361554, -0.079569, -0.14201, -0.270434, 0.049147, 0.143704, 0.139161, 0.139729, 0.090617, 0.132423, 0.13421, 0.131569, 0.128381, 0.085529, 0.079983, 0.072723, 0.077121, 0.048572, 0.107651, 0.108137, 0.101986, 0.085893, 0.078705, 0.089777, 0.101872, 0.105003]"
CCc1nc(-n2nc(C)cc2C)n2c(=O)n(CC(=O)O)nc2c1C,"[-0.319792, -0.136324, 0.217708, -0.448662, 0.462387, -0.032713, -0.348949, 0.277436, -0.38038, -0.372417, 0.229509, -0.392914, -0.242834, 0.546099, -0.520482, -0.000877, -0.182498, 0.681124, -0.5433, -0.565128, -0.381117, 0.262381, -0.020672, -0.348219, 0.109287, 0.108189, 0.102136, 0.099129, 0.087689, 0.125462, 0.127822, 0.130998, 0.158807, 0.128345, 0.141948, 0.131363, 0.142137, 0.147452, 0.435677, 0.129537, 0.129808, 0.124849]"
O=c1c(Cc2ccc(F)cc2)c(O)[nH]c2c(-c3ccccn3)cnn12,"[-0.501907, 0.4799, -0.302745, -0.161606, 0.067851, -0.139171, -0.222549, 0.295107, -0.166149, -0.216565, -0.107539, 0.451271, -0.462958, -0.367075, 0.246528, -0.203351, 0.256004, -0.205095, -0.030384, -0.168622, 0.101571, -0.370985, 0.014792, -0.293331, -0.014804, 0.09673, 0.118778, 0.11619, 0.142159, 0.14347, 0.118865, 0.383524, 0.334331, 0.118113, 0.112962, 0.120176, 0.087652, 0.128857]"
CCC(=O)N1CCN(C(=O)c2cc3ccsc3n2CC)CC1C,"[-0.303016, -0.210292, 0.50758, -0.568423, -0.20633, -0.044592, -0.043711, -0.152432, 0.447757, -0.569422, -0.02217, -0.253538, -0.00701, -0.14267, -0.199452, 0.014064, 0.023331, 0.002225, 0.016503, -0.352563, -0.076403, 0.15514, -0.391595, 0.104665, 0.099556, 0.105387, 0.101691, 0.10285, 0.092973, 0.072363, 0.085878, 0.068716, 0.140677, 0.133202, 0.14978, 0.09398, 0.082981, 0.109508, 0.111366, 0.118238, 0.078153, 0.105334, 0.066337, 0.12073, 0.109973, 0.12268]"
CC1CCCN(CCc2nc(C3CC3)c(C#N)s2)C1,"[-0.364037, 0.062757, -0.154214, -0.150743, -0.043979, -0.080136, -0.039393, -0.210583, 0.231149, -0.398406, 0.210549, -0.064065, -0.215717, -0.216978, -0.190923, 0.304147, -0.485743, -0.030444, -0.083304, 0.106356, 0.09827, 0.106309, 0.05725, 0.07099, 0.0765, 0.089466, 0.0726, 0.076004, 0.07152, 0.069442, 0.090332, 0.125862, 0.112406, 0.098756, 0.110468, 0.115616, 0.114849, 0.115415, 0.075947, 0.065706]"
Cc1nc([C@H](NCC=Cc2ccc(C#N)cc2)c2ccccc2)n[nH]1,"[-0.422766, 0.405832, -0.51235, 0.271118, 0.048346, -0.440944, 0.009364, -0.078714, -0.173891, 0.134525, -0.130043, -0.106368, 0.035624, 0.2704, -0.456153, -0.109238, -0.137787, 0.063475, -0.134503, -0.089607, -0.111739, -0.090795, -0.148455, -0.352809, -0.187616, 0.13707, 0.142291, 0.1498, 0.083458, 0.248938, 0.076847, 0.080267, 0.098112, 0.109913, 0.11547, 0.124138, 0.124283, 0.120028, 0.103992, 0.1031, 0.101882, 0.102389, 0.106955, 0.316162]"
COc1cccc(Cc2nnc3sc(Cl)nn3c2=O)c1OC,"[-0.135305, -0.186364, 0.16146, -0.238102, -0.082587, -0.18081, 0.033911, -0.206998, 0.098023, -0.160782, -0.288353, 0.222966, 0.09946, 0.177706, 0.030166, -0.22311, 0.027194, 0.417856, -0.450584, 0.089232, -0.215064, -0.137882, 0.098219, 0.098847, 0.10977, 0.117706, 0.10436, 0.10908, 0.114867, 0.117117, 0.095547, 0.084052, 0.098402]"
CC(C(=O)O)S(=O)(=O)c1ccc(Cl)s1,"[-0.337021, -0.232542, 0.686931, -0.542034, -0.536445, 1.071593, -0.565351, -0.574567, -0.212809, -0.039377, -0.176394, 0.072257, -0.035755, 0.132508, 0.136752, 0.139455, 0.120337, 0.156524, 0.428139, 0.151328, 0.15647]"
Cc1nocc1-c1nsc2c1C(=O)CC(N)C2,"[-0.386327, 0.249511, -0.287836, -0.036797, 0.033105, -0.136644, 0.263115, -0.399529, 0.184867, 0.069884, -0.207713, 0.479829, -0.46423, -0.318374, 0.24113, -0.724352, -0.244698, 0.145742, 0.136156, 0.139631, 0.140409, 0.119735, 0.12918, 0.049595, 0.298634, 0.292571, 0.118507, 0.114899]"
O=C1CSc2nnc(-c3ccc(Cl)cc3)n21,"[-0.455935, 0.597551, -0.297803, 0.025646, 0.214255, -0.284953, -0.266043, 0.258914, 0.000266, -0.082819, -0.159952, 0.167143, -0.133832, -0.155914, -0.086569, -0.20302, 0.175728, 0.175533, 0.118921, 0.13665, 0.132839, 0.123392]"
COC(=O)c1nnc(C(=O)OC)c(Br)n1,"[-0.127917, -0.224667, 0.53704, -0.477517, 0.25044, -0.198864, -0.08334, 0.006454, 0.551819, -0.481308, -0.231688, -0.122101, 0.231159, -0.020043, -0.304855, 0.114472, 0.120201, 0.114823, 0.113405, 0.112837, 0.11965]"
NCc1sc2nccn2c1-c1ccc2c(c1)CCCC2,"[-0.688316, 0.05977, -0.102217, 0.006546, 0.215992, -0.442444, -0.026935, -0.141569, -0.023053, 0.070237, 0.047907, -0.137153, -0.15177, 0.06859, 0.073307, -0.19035, -0.166674, -0.115341, -0.111858, -0.166725, 0.284281, 0.284494, 0.081945, 0.081282, 0.119753, 0.133828, 0.10939, 0.107005, 0.11485, 0.08359, 0.087722, 0.065838, 0.06734, 0.066209, 0.064986, 0.086647, 0.082895]"
CC1(Br)CCCN(C(=O)OCc2ccccc2)C1,"[-0.408168, 0.249391, -0.220162, -0.193953, -0.137293, -0.008914, -0.239986, 0.644796, -0.598414, -0.301257, 0.041396, 0.069489, -0.152804, -0.094774, -0.105391, -0.098325, -0.136011, -0.083282, 0.127736, 0.130001, 0.130209, 0.093364, 0.098125, 0.095458, 0.079494, 0.073907, 0.059164, 0.079923, 0.081272, 0.11001, 0.103998, 0.100773, 0.102568, 0.108535, 0.107685, 0.09144]"
NCc1cccc(CNC(=O)CI)c1,"[-0.683145, 0.025607, 0.069132, -0.154824, -0.083628, -0.153654, 0.080265, -0.015771, -0.414141, 0.579629, -0.589325, -0.269355, -0.082391, -0.204275, 0.278918, 0.284942, 0.069079, 0.068591, 0.109584, 0.104886, 0.110122, 0.075081, 0.064721, 0.311223, 0.141873, 0.162202, 0.114653]"
Cn1ccsc1=NC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2,"[-0.211445, 0.003696, -0.035378, -0.244381, 0.044745, 0.308412, -0.589065, 0.61314, -0.540387, -0.28694, 0.0257, -0.190923, 0.024809, -0.158676, -0.155373, -0.012019, -0.205559, 0.119889, 0.116934, 0.126724, 0.132362, 0.171531, 0.108581, 0.107077, 0.051747, 0.071526, 0.071624, 0.048069, 0.066131, 0.067311, 0.065243, 0.069468, 0.054945, 0.08014, 0.080342]"
CC(C)c1nn(-c2ccccc2)c(-n2cccc2)c1CN,"[-0.353036, 0.087568, -0.3582, 0.122466, -0.336698, 0.056658, 0.150975, -0.163712, -0.081888, -0.107874, -0.07832, -0.164498, 0.130682, -0.009258, -0.084422, -0.197677, -0.194908, -0.076728, -0.181274, 0.070125, -0.682943, 0.107532, 0.104349, 0.104542, 0.057894, 0.107104, 0.112591, 0.101856, 0.125141, 0.109923, 0.106226, 0.109554, 0.119332, 0.117208, 0.129282, 0.13216, 0.119648, 0.070055, 0.070363, 0.272777, 0.275423]"
N#CCSc1cccc(C(=O)Nc2nc3ccc(F)cn3n2)c1,"[-0.45857, 0.33018, -0.194078, -0.088594, 0.060485, -0.107924, -0.072527, -0.090377, -0.04243, 0.554135, -0.495164, -0.436906, 0.491589, -0.566359, 0.279542, -0.155682, -0.182397, 0.239589, -0.144707, -0.14451, 0.182995, -0.411571, -0.14749, 0.172129, 0.154923, 0.116267, 0.119659, 0.123295, 0.327088, 0.148439, 0.151464, 0.16602, 0.121485]"
CCS(=O)(=O)n1c(Cc2cccs2)nc2ccccc12,"[-0.301532, -0.264954, 1.183833, -0.545485, -0.527756, -0.319773, 0.366946, -0.254097, 0.054869, -0.19203, -0.108642, -0.200389, 0.040946, -0.460542, 0.155679, -0.155481, -0.109252, -0.097187, -0.181527, 0.114838, 0.118718, 0.132483, 0.12009, 0.142316, 0.141159, 0.131986, 0.14431, 0.134621, 0.122858, 0.151433, 0.125801, 0.105376, 0.10526, 0.125126]"
CC(c1ccc(Cl)cc1)N(C)CC(N)C(=O)O,"[-0.38272, 0.112285, 0.04235, -0.108563, -0.164081, 0.15236, -0.150482, -0.157809, -0.124983, -0.187912, -0.227851, -0.094156, 0.054979, -0.692744, 0.652057, -0.556727, -0.550664, 0.114195, 0.108844, 0.118754, 0.051437, 0.106206, 0.130147, 0.128221, 0.108065, 0.104884, 0.099333, 0.075237, 0.062685, 0.077375, 0.083856, 0.293232, 0.294786, 0.427405]"
CCCc1nc(C)c2c(C)nn(CC(=O)O)c(=O)n12,"[-0.328255, -0.056955, -0.214804, 0.352082, -0.462098, 0.224477, -0.3816, -0.059202, 0.247501, -0.391561, -0.317441, -0.026503, -0.198096, 0.678299, -0.542693, -0.53763, 0.561539, -0.533122, -0.171151, 0.099675, 0.09799, 0.097853, 0.065845, 0.067827, 0.109009, 0.111225, 0.125955, 0.136605, 0.125962, 0.135085, 0.137264, 0.134637, 0.143031, 0.142407, 0.426842]"
CC(C)(C)CN(CCC#N)S(=O)(=O)C=Cc1ccccc1,"[-0.386934, 0.245543, -0.387034, -0.38485, -0.076128, -0.300944, 0.000735, -0.200087, 0.338602, -0.485227, 1.14778, -0.57343, -0.586919, -0.318689, -0.010143, 0.08677, -0.131103, -0.093397, -0.087531, -0.094086, -0.126377, 0.094146, 0.102102, 0.113539, 0.108865, 0.10902, 0.112584, 0.115462, 0.108263, 0.103671, 0.083814, 0.081147, 0.093892, 0.08547, 0.129333, 0.140789, 0.163062, 0.125937, 0.112973, 0.111597, 0.108934, 0.110658, 0.108189]"
Cc1c(CC(=O)N2CCNCC2)oc2ccc(Br)cc12,"[-0.32918, -0.019595, 0.197179, -0.315651, 0.5136, -0.5566, -0.177668, -0.045184, -0.007668, -0.432157, -0.01405, -0.057227, -0.217851, 0.195812, -0.174231, -0.143713, 0.098841, -0.154983, -0.168229, -0.034144, 0.117961, 0.116587, 0.12077, 0.130678, 0.138679, 0.095452, 0.0663, 0.057326, 0.073172, 0.240108, 0.081351, 0.073839, 0.075132, 0.066058, 0.138431, 0.122563, 0.128291]"
O=C1OC2(OC(=O)C13CN(C)c1c(cc(C)cc1)C3)CCCCC2,"[-0.511283, 0.595048, -0.348791, 0.479521, -0.375944, 0.600158, -0.468281, -0.136559, -0.051081, -0.115373, -0.221133, 0.129296, 0.019127, -0.206499, 0.129871, -0.369422, -0.158709, -0.200459, -0.180352, -0.265292, -0.10107, -0.131429, -0.110328, -0.240238, 0.08624, 0.089911, 0.091332, 0.113331, 0.105771, 0.112136, 0.111169, 0.112266, 0.113056, 0.105634, 0.109265, 0.093431, 0.113143, 0.115297, 0.105141, 0.078423, 0.07224, 0.069245, 0.069053, 0.071521, 0.077925, 0.110832, 0.112862]"
O=C(N1C2c3c(c(OC)c(OC)cc3CC1)C1(C=CC(=O)C=C1)C2)C,"[-0.603073, 0.571468, -0.201954, 0.113276, -0.078292, -0.087604, 0.105259, -0.187607, -0.128396, 0.151326, -0.181419, -0.132891, -0.286626, 0.082637, -0.181828, -0.015309, 0.132548, -0.056443, -0.236517, 0.479653, -0.516262, -0.233742, -0.045236, -0.228658, -0.466717, 0.046825, 0.095103, 0.095429, 0.089425, 0.098734, 0.09824, 0.110631, 0.122932, 0.09681, 0.093792, 0.064289, 0.095556, 0.108749, 0.132243, 0.130092, 0.10969, 0.103499, 0.101164, 0.148414, 0.148342, 0.142449]"
CC1(C(=O)c2ccccc2)C(c2ccccc2)C1(C#N)C(N)=O,"[-0.369132, 0.05397, 0.397227, -0.433623, -0.043155, -0.095847, -0.091609, -0.070085, -0.09838, -0.082312, -0.123946, 0.080317, -0.142461, -0.093163, -0.103145, -0.076351, -0.137616, -0.091351, 0.284632, -0.429418, 0.610296, -0.68157, -0.546303, 0.130979, 0.126944, 0.138814, 0.106582, 0.108726, 0.107075, 0.111346, 0.115052, 0.108126, 0.104732, 0.104132, 0.104694, 0.107815, 0.101587, 0.347654, 0.358768]"
BrC1=NO[C@]2(C1)C[C@@H]1[N+](C)(C)[C@H](C2)CC1,"[-0.039456, 0.197136, -0.202485, -0.16467, 0.310321, -0.293769, -0.286083, 0.114817, 0.158543, -0.27182, -0.270552, 0.115054, -0.287058, -0.185511, -0.185694, 0.134591, 0.134163, 0.118708, 0.135249, 0.093588, 0.151969, 0.152211, 0.145892, 0.149184, 0.147643, 0.148667, 0.093293, 0.118738, 0.1362, 0.103404, 0.112406, 0.111204, 0.104118]"
Nc1nc(N)c2c(n1)CCC(Cc1ccccc1)C2,"[-0.69338, 0.606729, -0.609602, 0.451896, -0.647616, -0.199989, 0.281147, -0.58574, -0.186169, -0.149813, 0.039673, -0.20745, 0.110923, -0.158661, -0.096394, -0.117578, -0.097486, -0.156231, -0.160993, 0.340484, 0.340883, 0.322166, 0.339412, 0.096355, 0.095726, 0.078676, 0.072393, 0.054711, 0.08294, 0.084705, 0.105149, 0.10106, 0.102205, 0.101443, 0.106175, 0.074042, 0.07821]"
COc1ccc(C(C#N)OC(C)=O)cc1OC(C)=O,"[-0.131581, -0.184868, 0.169167, -0.210975, -0.104539, 0.022281, 0.138917, 0.262754, -0.41676, -0.308473, 0.697832, -0.498498, -0.539884, -0.218409, 0.165896, -0.292224, 0.695132, -0.50366, -0.533057, 0.104361, 0.113934, 0.098379, 0.130548, 0.118293, 0.105737, 0.163973, 0.156799, 0.16979, 0.142688, 0.155966, 0.167135, 0.163347]"
CC(C1CC1)N(C)C(=O)NC1CC(=O)N(C)C1c1ccc(Cl)cc1,"[-0.383164, 0.154437, -0.059219, -0.242437, -0.234897, -0.233013, -0.215285, 0.613352, -0.612254, -0.481396, 0.157531, -0.332174, 0.511699, -0.583403, -0.143584, -0.206652, 0.026307, 0.040971, -0.111225, -0.151768, 0.154184, -0.147421, -0.150648, -0.123283, 0.118748, 0.108083, 0.117186, 0.061559, 0.083328, 0.108767, 0.10885, 0.109687, 0.111061, 0.091297, 0.098578, 0.121127, 0.290813, 0.076813, 0.135336, 0.137935, 0.097704, 0.12083, 0.106997, 0.062606, 0.113479, 0.129131, 0.128037, 0.115387]"
Cc1cn([C@H]2C[C@@](C)(O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O,"[-0.341559, -0.087199, 0.021857, -0.19207, 0.316958, -0.309349, 0.364796, -0.443281, -0.590798, 0.080473, 0.033314, -0.461625, 1.547915, -0.847086, -0.704083, -0.678061, -0.316864, 0.640793, -0.608634, -0.479183, 0.544314, -0.584719, 0.11889, 0.118278, 0.126633, 0.119898, 0.056836, 0.131281, 0.127805, 0.129272, 0.131013, 0.120668, 0.384955, 0.071409, 0.080068, 0.090107, 0.469753, 0.462012, 0.355213]"
CCOC(=O)c1c(-c2ccncc2)oc(N)c1C#N,"[-0.357433, 0.120576, -0.282168, 0.594218, -0.515693, -0.182278, 0.16854, 0.069115, -0.160384, 0.095555, -0.347837, 0.094569, -0.173684, -0.206862, 0.453841, -0.638588, -0.208157, 0.312469, -0.475002, 0.117152, 0.115867, 0.111268, 0.068427, 0.068355, 0.122933, 0.086671, 0.088053, 0.126848, 0.368501, 0.365128]"
Cc1cc(Br)c2ncc(C(C)O)n2c1,"[-0.367252, 0.121396, -0.191154, 0.025722, -0.081269, 0.224632, -0.440621, -0.052096, -0.013141, 0.267252, -0.419673, -0.55441, 0.026751, -0.090802, 0.125245, 0.124944, 0.12299, 0.136342, 0.123158, 0.056172, 0.11973, 0.124692, 0.120818, 0.374662, 0.115913]"
COCCC1CN(C)c2cc(Br)sc21,"[-0.136891, -0.261289, 0.064835, -0.193436, 0.028222, -0.046546, -0.148956, -0.218817, 0.127801, -0.241883, 0.007632, -0.069743, 0.043813, -0.133466, 0.099633, 0.076941, 0.078045, 0.047372, 0.045417, 0.087346, 0.086156, 0.064108, 0.075569, 0.072625, 0.108817, 0.103764, 0.080576, 0.152354]"
CCn1c(C)nnc1CNC1CCCCC1n1cccn1,"[-0.359069, 0.037436, -0.111357, 0.306696, -0.417161, -0.35385, -0.308409, 0.212356, -0.055305, -0.429508, 0.111073, -0.178326, -0.120931, -0.11899, -0.173633, 0.051842, 0.146944, -0.072034, -0.261145, -0.017276, -0.339813, 0.115982, 0.114535, 0.122074, 0.079842, 0.086468, 0.136815, 0.154728, 0.137374, 0.092083, 0.089583, 0.247115, 0.044746, 0.075478, 0.073612, 0.068519, 0.068753, 0.073794, 0.066507, 0.085733, 0.083143, 0.063655, 0.11648, 0.137126, 0.116317]"
CC1CCCCC1N1C=NCc2cc(-c3nnc(N)o3)ccc21,"[-0.361777, 0.021537, -0.151882, -0.124547, -0.118311, -0.18718, 0.085148, -0.137322, 0.179116, -0.430531, 0.010535, -0.006051, -0.157549, -0.023948, 0.302991, -0.296396, -0.423326, 0.570719, -0.679517, -0.270225, -0.09329, -0.195203, 0.152929, 0.107379, 0.105428, 0.104479, 0.053958, 0.069803, 0.075992, 0.070664, 0.064895, 0.069528, 0.068375, 0.078503, 0.086906, 0.064187, 0.083131, 0.077066, 0.076906, 0.115583, 0.368054, 0.3587, 0.115434, 0.119111]"
COc1cccc(O)c1C=NNC(=S)Cc1ccccc1,"[-0.127031, -0.198636, 0.25557, -0.288384, -0.03711, -0.267427, 0.306761, -0.484994, -0.214176, 0.093702, -0.188298, -0.152562, 0.300096, -0.459438, -0.255858, 0.10814, -0.165142, -0.088231, -0.107746, -0.085282, -0.139845, 0.110319, 0.096156, 0.097119, 0.118357, 0.104979, 0.131941, 0.394457, 0.08753, 0.283056, 0.122824, 0.121233, 0.10618, 0.104491, 0.104012, 0.105283, 0.107956]"
Cc1cc2c(o1)c1cnn(CC(=O)NC3CC3)c(=O)c1n2C(C)C,"[-0.414569, 0.306498, -0.363729, 0.070934, 0.081325, -0.180602, -0.096859, 0.028159, -0.258449, 0.021939, -0.185999, 0.563653, -0.562527, -0.448053, 0.136895, -0.267212, -0.252764, 0.405704, -0.550853, -0.033485, -0.038174, 0.210694, -0.388804, -0.390115, 0.138688, 0.144306, 0.140018, 0.167183, 0.109535, 0.12841, 0.120548, 0.313447, 0.067653, 0.126515, 0.118726, 0.120558, 0.125396, 0.073725, 0.118109, 0.123545, 0.11302, 0.113141, 0.123873, 0.12]"
Cc1cc(N)cc(Br)c1I,"[-0.364897, 0.1761, -0.292626, 0.332413, -0.659172, -0.285536, 0.113798, -0.120112, -0.105715, -0.085974, 0.120755, 0.12102, 0.122777, 0.126375, 0.335069, 0.32675, 0.138975]"
Nc1c(Oc2cccc3ccccc23)nc[nH]c1=O,"[-0.600562, -0.042441, 0.319494, -0.240425, 0.218753, -0.203358, -0.075899, -0.159981, 0.081376, -0.138772, -0.097297, -0.095237, -0.117884, -0.027548, -0.461312, 0.25664, -0.362914, 0.480567, -0.586746, 0.308232, 0.314979, 0.141475, 0.110311, 0.111864, 0.10919, 0.106276, 0.108477, 0.103446, 0.098035, 0.34126]"
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)COC3,"[-0.322407, -0.105589, 0.023589, -0.18162, -0.127056, -0.149025, -0.023738, -0.140402, 0.101856, -0.33112, 0.105164, 0.074254, -0.128427, -0.328339, -0.329672, 0.708971, -0.55968, -0.55709, 0.008499, -0.29083, 0.067728, 0.099655, 0.098881, 0.105353, 0.072411, 0.081525, 0.103426, 0.098673, 0.105128, 0.29897, 0.083801, 0.075211, 0.105706, 0.097237, 0.110433, 0.124395, 0.137953, 0.419803, 0.082825, 0.058552, 0.049979, 0.075016]"
Cn1cc(Br)cc1C(=O)Nc1nnc2ccccn12,"[-0.230812, 0.116732, -0.118236, 0.028922, -0.101063, -0.248522, -0.04667, 0.513874, -0.523138, -0.446284, 0.35555, -0.318596, -0.315968, 0.255542, -0.176526, -0.063192, -0.157034, 0.026438, -0.052662, 0.124157, 0.119607, 0.12334, 0.141658, 0.15352, 0.326796, 0.145149, 0.115632, 0.131236, 0.120551]"
O=C1c2c(cc(C)cc2O)O[C@]2(C)[C@@H](O)[C@@H](O)C[C@H](O)[C@H]12,"[-0.499306, 0.464091, -0.330475, 0.311666, -0.340827, 0.243259, -0.380702, -0.346599, 0.381666, -0.475309, -0.269128, 0.286577, -0.426853, 0.094239, -0.539615, 0.193968, -0.565032, -0.276862, 0.26263, -0.568223, -0.255154, 0.140303, 0.129005, 0.12529, 0.125489, 0.141111, 0.384897, 0.129917, 0.1269, 0.135271, 0.051811, 0.376142, 0.056268, 0.374867, 0.112197, 0.103767, 0.024798, 0.372067, 0.125887]"
CCC(C)(C#N)NC(=O)c1cccc(OCC(F)F)n1,"[-0.325251, -0.16116, 0.304917, -0.418101, 0.258177, -0.426159, -0.456173, 0.509823, -0.530884, 0.127809, -0.171036, -0.009239, -0.231887, 0.418929, -0.237566, -0.071612, 0.419465, -0.222072, -0.223125, -0.437487, 0.10352, 0.115277, 0.106907, 0.092419, 0.10888, 0.145474, 0.133362, 0.135164, 0.288755, 0.12756, 0.121239, 0.146443, 0.118164, 0.102784, 0.036683]"
CC(C)(C)Oc1c(OC2CC2)ccnc1C(=O)O,"[-0.438368, 0.432156, -0.420341, -0.443688, -0.298885, 0.10427, 0.200901, -0.243177, 0.157171, -0.275387, -0.262484, -0.236277, 0.106609, -0.345571, 0.020689, 0.660573, -0.528349, -0.536735, 0.121203, 0.124952, 0.121374, 0.121608, 0.121374, 0.123719, 0.13527, 0.121521, 0.119201, 0.069032, 0.125124, 0.123462, 0.130689, 0.118485, 0.148292, 0.090842, 0.430743]"
CCc1oc(-c2c(OC)cc(OC)cc2OC)cc1C#N,"[-0.317125, -0.153365, 0.239008, -0.181143, 0.228435, -0.257727, 0.286249, -0.190612, -0.129862, -0.422097, 0.325212, -0.201626, -0.126582, -0.408174, 0.280505, -0.187404, -0.13154, -0.26909, -0.107366, 0.310912, -0.477833, 0.10716, 0.108202, 0.108246, 0.108608, 0.101017, 0.100194, 0.112267, 0.100255, 0.12465, 0.110894, 0.099593, 0.096708, 0.140549, 0.100208, 0.099564, 0.110882, 0.162229]"
O=C1NC(c2cc3ccccc3s2)N2CCCCC12,"[-0.573835, 0.536642, -0.471654, 0.224815, -0.026821, -0.21948, 0.063998, -0.139092, -0.112923, -0.098595, -0.13807, 0.013066, -0.001215, -0.263386, -0.013945, -0.142799, -0.115799, -0.163371, 0.011146, 0.339498, 0.046728, 0.139331, 0.115462, 0.104937, 0.107707, 0.119438, 0.046581, 0.063924, 0.080819, 0.07871, 0.069155, 0.07075, 0.080424, 0.090857, 0.076998]"
Cc1ccnc(Cl)c1N1CCNC(C(C)C)C1,"[-0.375449, 0.16035, -0.214162, 0.110127, -0.379223, 0.217749, -0.105766, 0.014054, -0.183019, -0.054336, -0.002734, -0.453416, 0.100057, 0.074749, -0.362378, -0.357568, -0.087294, 0.128762, 0.127766, 0.122802, 0.117781, 0.091325, 0.081696, 0.048076, 0.041207, 0.071439, 0.239447, 0.024948, 0.050799, 0.103868, 0.103305, 0.10569, 0.105436, 0.100586, 0.102995, 0.080097, 0.050232]"
CCCCC(CC)COc1cccc2c1CCC2N,"[-0.328332, -0.075006, -0.128004, -0.158976, -0.002385, -0.106839, -0.326075, 0.023983, -0.233504, 0.211894, -0.252324, -0.079903, -0.181767, 0.019332, -0.053217, -0.133509, -0.19201, 0.197534, -0.729267, 0.098401, 0.096871, 0.095216, 0.064191, 0.062863, 0.067349, 0.065777, 0.070988, 0.069206, 0.057438, 0.063945, 0.065638, 0.097404, 0.098245, 0.102114, 0.054442, 0.062215, 0.116481, 0.099814, 0.103892, 0.079088, 0.079549, 0.073088, 0.078014, 0.037558, 0.28285, 0.285739]"
NCCCOc1c(Br)cccc1Br,"[-0.724576, 0.078033, -0.1991, 0.071465, -0.28791, 0.162255, 0.019386, -0.092355, -0.129904, -0.071747, -0.127671, 0.019255, -0.092574, 0.292886, 0.287354, 0.059622, 0.059179, 0.088247, 0.087921, 0.055681, 0.055629, 0.132426, 0.125021, 0.131476]"
CN=C1S/C(=C\c2ccc(OCC(=O)O)c(OC)c2)C(=O)N1C,"[-0.160093, -0.35773, 0.26025, -0.057301, -0.094204, -0.093376, 0.113332, -0.157006, -0.161499, 0.142556, -0.218389, -0.131695, 0.650355, -0.504658, -0.553759, 0.159631, -0.187203, -0.127075, -0.267016, 0.483603, -0.516122, -0.133144, -0.1901, 0.097588, 0.094498, 0.099572, 0.129898, 0.117184, 0.132286, 0.125943, 0.103794, 0.421479, 0.108357, 0.103275, 0.09773, 0.118039, 0.126706, 0.111883, 0.112413]"
COC(=O)CS(=O)(=O)N1CCCc2cccc(O)c21,"[-0.126187, -0.254147, 0.654106, -0.52265, -0.474373, 1.180625, -0.576063, -0.56056, -0.290295, -0.005744, -0.139151, -0.156541, 0.052818, -0.19084, -0.079537, -0.255135, 0.251226, -0.492711, 0.026402, 0.105962, 0.113844, 0.109715, 0.19226, 0.177934, 0.080053, 0.06745, 0.081322, 0.094171, 0.091763, 0.091163, 0.108937, 0.10468, 0.126241, 0.413262]"
O=C(NC(CN1CCCC1)c1ccccc1)c1c(O)cc(F)cc1F,"[-0.540034, 0.56179, -0.422216, 0.12096, -0.104209, -0.210828, -0.016353, -0.140095, -0.143442, -0.030061, 0.049294, -0.140647, -0.094289, -0.108488, -0.089516, -0.134244, -0.350137, 0.388622, -0.477201, -0.385009, 0.370296, -0.150738, -0.411656, 0.342012, -0.142913, 0.300409, 0.063482, 0.079545, 0.077595, 0.045067, 0.061171, 0.070322, 0.059854, 0.073053, 0.060111, 0.050821, 0.069499, 0.098433, 0.103332, 0.102906, 0.101801, 0.112718, 0.385171, 0.169806, 0.174004]"
O=C(NO)CC12C3C4C5(CC(=O)NO)C3C1C5C24,"[-0.539402, 0.54735, -0.268213, -0.402334, -0.303698, 0.121476, -0.090515, -0.092718, 0.118805, -0.304656, 0.551, -0.541707, -0.270645, -0.401766, -0.094291, -0.100649, -0.095943, -0.095697, 0.298658, 0.367638, 0.119495, 0.114861, 0.080228, 0.081237, 0.121662, 0.114621, 0.299739, 0.36795, 0.076256, 0.073623, 0.071359, 0.076276]"
CC(C)(F)c1nc2cc3ccccc3cc2[nH]c1=O,"[-0.444336, 0.398021, -0.443781, -0.223984, 0.055526, -0.289036, 0.12158, -0.17741, 0.05764, -0.135234, -0.106698, -0.084579, -0.150346, 0.092314, -0.256214, 0.176604, -0.369626, 0.490839, -0.539724, 0.12782, 0.129355, 0.133574, 0.133766, 0.134029, 0.133899, 0.12919, 0.113691, 0.107238, 0.108122, 0.109111, 0.130187, 0.338463]"
CC(C)CC(CN)c1cc(Br)cs1,"[-0.363851, 0.122905, -0.356314, -0.185636, -0.033956, 0.031799, -0.683074, 0.034003, -0.236262, 0.106342, -0.114721, -0.263317, 0.088455, 0.102376, 0.092053, 0.101421, 0.035389, 0.097415, 0.102145, 0.100657, 0.077205, 0.073528, 0.076125, 0.063877, 0.070195, 0.281358, 0.264348, 0.143669, 0.171865]"
COC(=O)C1(NC(=O)OC(C)(C)C)CC1CCO,"[-0.126676, -0.235378, 0.54178, -0.527411, 0.11298, -0.503621, 0.737351, -0.584888, -0.379531, 0.456788, -0.425022, -0.436855, -0.436675, -0.282316, -0.041893, -0.200683, 0.134751, -0.562031, 0.103315, 0.106893, 0.112249, 0.317855, 0.120304, 0.121504, 0.12245, 0.121685, 0.125175, 0.125092, 0.12256, 0.122272, 0.126554, 0.139818, 0.138886, 0.099102, 0.086248, 0.080587, 0.065271, 0.034033, 0.367479]"
Cc1sc(C)c(CNC(C)C)c1CNC(C)C,"[-0.349365, 0.037174, -0.060199, 0.041685, -0.347732, -0.049357, 0.00023, -0.464044, 0.246483, -0.382238, -0.388088, -0.06038, 0.009527, -0.461198, 0.24774, -0.381271, -0.399661, 0.119464, 0.127936, 0.120703, 0.12685, 0.117863, 0.123707, 0.065134, 0.040267, 0.23009, 0.012977, 0.104964, 0.107744, 0.10641, 0.111957, 0.113103, 0.105791, 0.047467, 0.06246, 0.236246, 0.03141, 0.1076, 0.107904, 0.111903, 0.105546, 0.104595, 0.110606]"
CC=CCOC(=O)c1c(S(N)(=O)=O)c(C)nn1C,"[-0.328882, -0.035567, -0.187098, 0.07916, -0.270057, 0.569417, -0.504495, -0.021638, -0.304872, 1.270665, -0.826616, -0.60815, -0.57513, 0.267672, -0.391291, -0.336751, 0.206413, -0.249612, 0.112391, 0.113676, 0.112669, 0.097994, 0.112485, 0.080459, 0.088561, 0.349488, 0.361529, 0.136774, 0.140722, 0.136692, 0.139131, 0.128556, 0.135705]"
Clc1c(Cl)ccc(/C=C/C(O)(C(F)(F)F)CC(=O)N)c1,"[-0.103071, 0.096277, 0.084062, -0.10728, -0.134082, -0.131073, 0.117104, -0.092181, -0.184271, 0.200603, -0.546981, 0.675117, -0.234269, -0.245246, -0.232734, -0.374369, 0.649689, -0.56891, -0.693683, -0.189041, 0.130833, 0.116232, 0.1252, 0.11832, 0.379897, 0.157772, 0.137729, 0.353479, 0.355808, 0.139071]"
Nc1cccc(Cl)c1I,"[-0.642, 0.298846, -0.227852, -0.052541, -0.212979, 0.149332, -0.118307, -0.145539, -0.056248, 0.32781, 0.308578, 0.124434, 0.11407, 0.132397]"
CCOC(=O)c1cc2c(c(C(=O)O)c1O)CCCC2,"[-0.370012, 0.124519, -0.278273, 0.586119, -0.539019, -0.227896, -0.120723, 0.030079, 0.09997, -0.240423, 0.696108, -0.557325, -0.548423, 0.326881, -0.476585, -0.167969, -0.109536, -0.116537, -0.15857, 0.119995, 0.116778, 0.115648, 0.071349, 0.066703, 0.115288, 0.4287, 0.388984, 0.090917, 0.09273, 0.069593, 0.070765, 0.066108, 0.067402, 0.079792, 0.086862]"
O=C(OCc1cnns1)c1cnn(Cc2ccccc2)c1,"[-0.533828, 0.596754, -0.286321, 0.055978, 0.008979, -0.08959, -0.103046, -0.186386, 0.142619, -0.19229, 0.004105, -0.316462, 0.184383, -0.097108, 0.069165, -0.139488, -0.087527, -0.102995, -0.091534, -0.152259, -0.060875, 0.102093, 0.101119, 0.143413, 0.125412, 0.103369, 0.11549, 0.111771, 0.107591, 0.10708, 0.106609, 0.109296, 0.144485]"
O=C(O)CCC1(c2cccs2)CCCCC1=O,"[-0.533738, 0.700759, -0.559781, -0.302119, -0.14759, 0.010926, -0.010834, -0.158109, -0.117079, -0.20031, 0.031156, -0.174999, -0.124433, -0.109903, -0.254784, 0.473032, -0.465369, 0.415387, 0.125056, 0.117186, 0.079583, 0.09516, 0.129118, 0.123198, 0.149023, 0.087596, 0.082723, 0.080626, 0.076747, 0.079263, 0.078371, 0.11657, 0.107565]"
N#Cc1c(N)cc(O)n(-c2cccc(Cl)c2)c1=O,"[-0.489623, 0.314698, -0.31822, 0.396065, -0.590128, -0.491936, 0.476123, -0.462807, -0.223139, 0.217496, -0.170337, -0.067036, -0.16644, 0.165945, -0.134929, -0.216439, 0.500065, -0.52604, 0.341157, 0.344056, 0.166231, 0.423115, 0.120477, 0.114464, 0.127992, 0.14919]"
Ic1cnc(N2CCNCC2)cn1,"[-0.125365, 0.108831, 0.043097, -0.345287, 0.287157, -0.146738, -0.052117, -0.010149, -0.435561, -0.010637, -0.044779, -0.033621, -0.266857, 0.109299, 0.089619, 0.072452, 0.079188, 0.04567, 0.25093, 0.046736, 0.078712, 0.086143, 0.068984, 0.104294]"
CC(C)(C)OC(=O)c1cccc(C(=N)N)c1CN,"[-0.43493, 0.445213, -0.424197, -0.435107, -0.328769, 0.594551, -0.514034, -0.11034, -0.10181, -0.092734, -0.097295, -0.037075, 0.502558, -0.772812, -0.677692, 0.048117, 0.021691, -0.645494, 0.126369, 0.126262, 0.124114, 0.124108, 0.123098, 0.122882, 0.128833, 0.124966, 0.123285, 0.113882, 0.113165, 0.111779, 0.304338, 0.285029, 0.323378, 0.051814, 0.074628, 0.282314, 0.275918]"
S1c2c(cccc2)N2C(=O)C(CCC)C(=O)N(CC(C)C)C12,"[-0.0562, -0.017552, 0.16127, -0.1822, -0.100664, -0.112082, -0.13154, -0.229577, 0.528826, -0.493185, -0.229765, -0.122825, -0.084539, -0.323109, 0.509045, -0.539179, -0.234623, -0.052944, 0.099998, -0.362211, -0.364248, 0.187626, 0.12817, 0.112733, 0.115365, 0.127691, 0.144179, 0.081024, 0.08214, 0.066023, 0.068773, 0.096637, 0.097155, 0.099082, 0.088508, 0.07417, 0.054231, 0.105711, 0.101969, 0.112232, 0.108697, 0.109614, 0.104244, 0.071329]"
Cn1cnnc1-c1ncc2ccc(Br)n2n1,"[-0.227942, 0.051617, 0.059721, -0.268694, -0.261238, 0.139498, 0.281445, -0.37044, 0.103819, 0.052566, -0.201882, -0.186261, 0.079284, -0.051167, 0.161029, -0.28808, 0.116445, 0.117465, 0.126478, 0.1416, 0.120442, 0.149582, 0.154714]"
Clc1c(S(=O)(=O)NC(=S)N)ccc(Cl)c1,"[-0.069436, 0.17679, -0.19255, 1.198467, -0.530439, -0.537586, -0.560451, 0.532367, -0.55362, -0.643072, -0.025417, -0.157309, 0.195098, -0.095874, -0.214082, 0.332041, 0.344813, 0.36583, 0.136557, 0.141623, 0.156252]"
CC(=O)N1CC23C=CC(CC2CC12CCCCCC2)O3,"[-0.469798, 0.572749, -0.568168, -0.247999, -0.092716, 0.248264, -0.199856, -0.164098, 0.197013, -0.22074, -0.043335, -0.218786, 0.233603, -0.206246, -0.112748, -0.120593, -0.115226, -0.108062, -0.214946, -0.369816, 0.149042, 0.140766, 0.144041, 0.098647, 0.083347, 0.13523, 0.127415, 0.071179, 0.092659, 0.089928, 0.069569, 0.091926, 0.086219, 0.070231, 0.083725, 0.063705, 0.069043, 0.058465, 0.062891, 0.062384, 0.071413, 0.066993, 0.068269, 0.082175, 0.082243]"
C=C1[C@H]2C[C@@H]3CC[C@H]2[C@H](OC(=O)c2ccccc2C(=O)O)[C@H]13,"[-0.418631, 0.136094, -0.048649, -0.191775, 0.018666, -0.166788, -0.154075, -0.058237, 0.15864, -0.309259, 0.588231, -0.527902, -0.052666, -0.096763, -0.072456, -0.084442, -0.093124, -0.065116, 0.649469, -0.553023, -0.527682, -0.134977, 0.136007, 0.13886, 0.079311, 0.079129, 0.084098, 0.063009, 0.071968, 0.078875, 0.076792, 0.073556, 0.081716, 0.060847, 0.109191, 0.113375, 0.11387, 0.122019, 0.424533, 0.097308]"
s1sc(=Nc2ccccc2)c(C(=O)OCC)n1,"[0.162097, -0.050458, 0.182148, -0.333225, 0.229392, -0.191201, -0.076472, -0.117846, -0.07891, -0.183472, 0.082352, 0.571558, -0.493055, -0.267751, 0.125062, -0.365044, -0.268201, 0.123783, 0.10532, 0.104615, 0.107389, 0.128129, 0.075541, 0.071471, 0.118446, 0.119577, 0.118757]"
Cc1ncc2c(c1CNC(=O)c1ncc(F)cc1F)CCNC2,"[-0.399541, 0.265094, -0.396361, 0.042803, -0.02128, 0.067393, -0.088084, 0.016165, -0.398897, 0.506076, -0.555114, -0.027388, -0.258561, -0.058629, 0.296166, -0.139426, -0.307376, 0.294842, -0.122603, -0.186479, 0.021863, -0.432022, -0.011707, 0.126392, 0.126941, 0.128685, 0.086848, 0.073669, 0.081593, 0.277945, 0.127522, 0.189167, 0.094475, 0.09308, 0.039113, 0.07064, 0.249646, 0.050205, 0.077144]"
[O-][N+](=O)c1n(C)c(C(=O)OCC)cc1-c1ccc(OC)cc1,"[-0.406177, 0.564741, -0.384741, 0.021905, 0.081, -0.243692, -0.011892, 0.548043, -0.520971, -0.273243, 0.125661, -0.364828, -0.230346, 0.004154, 0.033825, -0.090752, -0.216519, 0.267141, -0.213298, -0.134534, -0.247923, -0.100605, 0.123785, 0.124372, 0.134513, 0.068145, 0.064963, 0.116361, 0.116532, 0.118297, 0.151028, 0.11114, 0.130609, 0.096494, 0.109931, 0.097599, 0.118982, 0.110299]"
CC(C)(C)OC(=O)N1CCC2(CNCC2C(F)(F)F)C1,"[-0.42151, 0.453398, -0.436753, -0.435665, -0.35856, 0.66897, -0.599868, -0.236144, -0.005772, -0.212813, 0.116895, -0.044586, -0.421874, 0.00118, -0.256036, 0.763298, -0.247683, -0.263066, -0.255305, -0.070367, 0.120399, 0.12046, 0.120319, 0.126111, 0.122545, 0.127999, 0.126825, 0.12229, 0.120579, 0.076124, 0.064871, 0.097391, 0.08715, 0.070309, 0.085301, 0.241863, 0.080531, 0.073493, 0.119364, 0.071622, 0.086716]"
OCc1cc2ccccc2nc1I,"[-0.538904, 0.095123, -0.022295, -0.104821, 0.033948, -0.133763, -0.096244, -0.072314, -0.160308, 0.214432, -0.363514, 0.17387, -0.102003, 0.36488, 0.044929, 0.078277, 0.124965, 0.115919, 0.11189, 0.112123, 0.123813]"
CN(C)C(=O)CN(Cn1nnc2ccccc2c1=O)CC(F)(F)F,"[-0.218552, -0.105726, -0.218438, 0.485208, -0.564526, -0.162787, -0.142284, 0.040452, -0.056058, -0.029857, -0.241852, 0.169455, -0.138275, -0.05834, -0.081871, -0.072779, -0.097798, 0.45863, -0.515711, -0.253295, 0.762524, -0.260125, -0.239428, -0.247485, 0.096365, 0.11089, 0.095447, 0.103554, 0.104029, 0.118281, 0.10689, 0.096188, 0.09883, 0.099432, 0.127695, 0.116523, 0.117629, 0.123676, 0.135808, 0.137681]"
N#CCc1nc(-c2cccc(Br)c2)c(N)o1,"[-0.463135, 0.34505, -0.247487, 0.366929, -0.432435, -0.049726, 0.101142, -0.140522, -0.06801, -0.160251, 0.126791, -0.145536, -0.206153, 0.375508, -0.644784, -0.255879, 0.171993, 0.164594, 0.112462, 0.11473, 0.123073, 0.118992, 0.351602, 0.341051]"
CC1CN(C(=O)c2ccc(S(=O)C(C)C)cc2)C(C)CO1,"[-0.390142, 0.230348, -0.113682, -0.194554, 0.470215, -0.558422, -0.002074, -0.101079, -0.10671, -0.032847, 0.480009, -0.612031, 0.029552, -0.363231, -0.355465, -0.087429, -0.112257, 0.133384, -0.383119, -0.00642, -0.318276, 0.118221, 0.118281, 0.118885, 0.034174, 0.086401, 0.107408, 0.117853, 0.110376, 0.088026, 0.109724, 0.124324, 0.112255, 0.11807, 0.122524, 0.112029, 0.121992, 0.115153, 0.060275, 0.109723, 0.11694, 0.123204, 0.060732, 0.087659]"
O=C1OC2C(C(O)C3C(C)=CCC(O)C3(C)C2)C1C,"[-0.519476, 0.589664, -0.322655, 0.185396, -0.154031, 0.209103, -0.535934, -0.136082, 0.11481, -0.368511, -0.185632, -0.190692, 0.207551, -0.568903, 0.123959, -0.376335, -0.249568, -0.084701, -0.338154, 0.04993, 0.082941, 0.058477, 0.367712, 0.068379, 0.115833, 0.103736, 0.109138, 0.093054, 0.085667, 0.08912, 0.023258, 0.381505, 0.104372, 0.106459, 0.117774, 0.102282, 0.094594, 0.108783, 0.112776, 0.11228, 0.112122]"
O=C1N(C2CC2)C(=O)C(c2ccccc2)(c2ccccc2)N1,"[-0.567798, 0.65169, -0.261024, 0.125295, -0.257457, -0.255528, 0.465462, -0.465488, 0.091419, 0.031549, -0.134446, -0.094342, -0.102821, -0.089242, -0.122712, 0.03896, -0.131471, -0.088193, -0.102372, -0.081762, -0.136331, -0.49931, 0.089475, 0.122035, 0.12907, 0.120207, 0.12707, 0.103774, 0.105693, 0.104413, 0.104879, 0.107955, 0.108355, 0.106765, 0.106082, 0.10391, 0.111464, 0.334776]"
Nc1cc(Br)c2c(c1)C(=O)CCS2,"[-0.659797, 0.307448, -0.237688, 0.086211, -0.113977, -0.028048, -0.051634, -0.218121, 0.4657, -0.481443, -0.244592, -0.12388, -0.101766, 0.323616, 0.334959, 0.139809, 0.128736, 0.120337, 0.12288, 0.106565, 0.124686]"
CC(C)(CO)n1c(N2CCNCC2)nc2cccc(F)c12,"[-0.41637, 0.30353, -0.415156, 0.035123, -0.524918, -0.140634, 0.395857, -0.245606, -0.036639, 0.008813, -0.449399, -0.014365, -0.043402, -0.506195, 0.173697, -0.188444, -0.085013, -0.257454, 0.221424, -0.153824, -0.03584, 0.128112, 0.116972, 0.119208, 0.117094, 0.112174, 0.124611, 0.063555, 0.060589, 0.373778, 0.069315, 0.075657, 0.052786, 0.060736, 0.248039, 0.07905, 0.06138, 0.082532, 0.057464, 0.12426, 0.109804, 0.137696]"
CC(C)C1=NC(c2ccccc2CN2CCCC2C)=NC(=O)C1,"[-0.351213, 0.039636, -0.353293, 0.37044, -0.447207, 0.447734, -0.062514, -0.095696, -0.110862, -0.069911, -0.136949, 0.079948, -0.084326, -0.227557, -0.028392, -0.145022, -0.18068, 0.169739, -0.390126, -0.536998, 0.630652, -0.523557, -0.397937, 0.117079, 0.110679, 0.108697, 0.063837, 0.10813, 0.109113, 0.112153, 0.107638, 0.109128, 0.104332, 0.10185, 0.078677, 0.062411, 0.071679, 0.053917, 0.06957, 0.074174, 0.078292, 0.068128, 0.039604, 0.103891, 0.10548, 0.111824, 0.168142, 0.165668]"
CCC(Sc1nc(N)c(C#N)c(C(C)C)c1C#N)C(=O)O,"[-0.324114, -0.086097, -0.11744, -0.042893, 0.215138, -0.421745, 0.464817, -0.611255, -0.193116, 0.293575, -0.451076, 0.125822, 0.081077, -0.358473, -0.360865, -0.134135, 0.291543, -0.446751, 0.663428, -0.559525, -0.548738, 0.115718, 0.107833, 0.109804, 0.088169, 0.092799, 0.117498, 0.357765, 0.346221, 0.066701, 0.111768, 0.113642, 0.119345, 0.113146, 0.120964, 0.111835, 0.427616]"
COc1cccc2c1O[C@H]1[C@@H](O)CC[C@H]3CN(CC4CC4)CC[C@]213,"[-0.132086, -0.19654, 0.160349, -0.23637, -0.110993, -0.155381, -0.033796, 0.104249, -0.256668, 0.07814, 0.198836, -0.576337, -0.197851, -0.145612, -0.038528, -0.067153, -0.221854, -0.0415, -0.023483, -0.239193, -0.244049, -0.023859, -0.207122, 0.052699, 0.097378, 0.108944, 0.096002, 0.118665, 0.105143, 0.105481, 0.064671, 0.056938, 0.369364, 0.086694, 0.078321, 0.071174, 0.074383, 0.057413, 0.073335, 0.06243, 0.073759, 0.041749, 0.075407, 0.108049, 0.110146, 0.105171, 0.109321, 0.070764, 0.06155, 0.091972, 0.07988]"
CC(O)C1N=C2c3ccccc3S(=O)(=O)N2C1=O,"[-0.414666, 0.291034, -0.583254, -0.02502, -0.404001, 0.315674, 0.010881, -0.075141, -0.066661, -0.062913, -0.068371, -0.124264, 1.171674, -0.528992, -0.533527, -0.391957, 0.539777, -0.474147, 0.11846, 0.120096, 0.124435, 0.03176, 0.390038, 0.127137, 0.129928, 0.122125, 0.123957, 0.135941]"
[O-][N+](=O)c1c(-c2c(=O)c3c(n4c2NCC4)CCC3)cccc1,"[-0.409371, 0.582035, -0.376317, 0.001426, 0.096566, -0.279784, 0.384468, -0.55607, -0.147221, 0.154775, -0.092647, 0.282415, -0.398698, 0.016743, -0.03399, -0.184419, -0.105844, -0.1275, -0.117822, -0.067258, -0.091376, -0.126648, 0.297903, 0.076371, 0.079497, 0.086945, 0.08998, 0.091978, 0.091735, 0.073805, 0.07367, 0.078286, 0.078767, 0.121646, 0.112107, 0.11499, 0.128857]"
CCOC(=O)c1cn(C(=O)c2ccco2)nc1C(F)(F)F,"[-0.363144, 0.122264, -0.284843, 0.58528, -0.520245, -0.165006, -0.021305, 0.079118, 0.437446, -0.437512, 0.048539, -0.130206, -0.190481, 0.078004, -0.123221, -0.235437, -0.012421, 0.766974, -0.242687, -0.239921, -0.240626, 0.114274, 0.117289, 0.114296, 0.070259, 0.069897, 0.143454, 0.167768, 0.157972, 0.134222]"
CC(=O)NCCC1=C(c2ccco2)Cc2ccc3c(c21)CCO3,"[-0.472285, 0.629272, -0.61634, -0.446175, 0.034622, -0.187859, 0.032335, -0.046805, 0.181134, -0.234551, -0.199727, 0.022032, -0.155774, -0.203264, 0.034863, -0.140378, -0.235652, 0.207334, -0.055195, -0.03268, -0.184634, 0.076667, -0.266353, 0.150316, 0.128406, 0.150955, 0.308595, 0.072937, 0.068041, 0.089523, 0.092416, 0.143679, 0.143485, 0.116169, 0.114189, 0.11385, 0.114334, 0.128717, 0.095984, 0.091424, 0.06936, 0.067033]"
CCOc1ccccc1C(N)(C(=O)O)C(F)(F)F,"[-0.374658, 0.117897, -0.234213, 0.233498, -0.229843, -0.059968, -0.131509, -0.101318, -0.100385, -0.012175, -0.684099, 0.647782, -0.535344, -0.532809, 0.734631, -0.244769, -0.242788, -0.239379, 0.111352, 0.119585, 0.123289, 0.073232, 0.060079, 0.124056, 0.105333, 0.103818, 0.104286, 0.31046, 0.319307, 0.434655]"
CS(=O)(=O)Nc1cc(OC2CC2)cnc1CN,"[-0.542315, 1.257297, -0.599366, -0.578759, -0.565405, 0.164373, -0.25282, 0.223523, -0.243985, 0.160107, -0.272444, -0.263516, -0.053961, -0.316892, 0.146494, 0.012879, -0.686213, 0.187479, 0.195349, 0.184876, 0.335273, 0.15033, 0.072083, 0.123979, 0.129069, 0.132225, 0.12111, 0.100884, 0.062476, 0.065791, 0.262303, 0.287776]"
NC(=O)Cc1nc2ccccc2n1CC(O)c1c(F)cccc1F,"[-0.700622, 0.658171, -0.586334, -0.371328, 0.336985, -0.512157, 0.150482, -0.161281, -0.121814, -0.107219, -0.182876, 0.077467, -0.087593, -0.082323, 0.228612, -0.53299, -0.235416, 0.279653, -0.146874, -0.255875, -0.031256, -0.258092, 0.294174, -0.141044, 0.336715, 0.352095, 0.144968, 0.155293, 0.123276, 0.10448, 0.106447, 0.114599, 0.111212, 0.101881, 0.049718, 0.382156, 0.143733, 0.117624, 0.145353]"
Nc1cc(Cl)c(N2CCOCC2)c(Br)c1,"[-0.659958, 0.344565, -0.303203, 0.123803, -0.120827, 0.01758, -0.187238, -0.073415, 0.044064, -0.294385, 0.044814, -0.073, 0.073492, -0.092297, -0.291531, 0.333399, 0.334051, 0.139025, 0.08749, 0.046907, 0.070561, 0.04842, 0.049228, 0.068967, 0.086863, 0.04691, 0.135713]"
O=c1cc(N2CCOCC2)oc2cc(F)ccc12,"[-0.536986, 0.455492, -0.477434, 0.388406, -0.17405, -0.06534, 0.036208, -0.290063, 0.032932, -0.073972, -0.204141, 0.28011, -0.347423, 0.337881, -0.15789, -0.249871, -0.03344, -0.161197, 0.166834, 0.097978, 0.078592, 0.05696, 0.083566, 0.057345, 0.084731, 0.078009, 0.099332, 0.173156, 0.144371, 0.119905]"
C#CCN(CC)CC(=O)Nc1ccc(NC(C)=O)cc1,"[-0.368226, 0.018845, -0.008791, -0.15698, 0.007177, -0.354686, -0.170285, 0.573448, -0.585121, -0.447328, 0.206975, -0.168496, -0.184773, 0.22295, -0.458348, 0.642398, -0.477334, -0.597227, -0.160401, -0.148524, 0.244484, 0.075611, 0.100576, 0.046951, 0.078489, 0.110296, 0.101006, 0.11225, 0.089849, 0.093321, 0.322426, 0.122995, 0.123968, 0.319825, 0.156485, 0.140666, 0.153704, 0.114485, 0.107339]"
O=C1C(CN2CCCC2)C(=O)N(c2ccccc2)C1c1ccccc1,"[-0.422736, 0.448198, -0.252733, -0.016262, -0.219835, -0.033789, -0.14117, -0.146899, -0.029364, 0.496742, -0.519349, -0.208384, 0.194391, -0.173451, -0.081655, -0.115179, -0.077949, -0.182934, -0.033456, 0.055752, -0.134005, -0.080958, -0.095225, -0.087348, -0.141113, 0.143831, 0.06409, 0.0819, 0.052274, 0.071804, 0.065761, 0.071806, 0.070125, 0.067619, 0.054002, 0.070248, 0.12392, 0.107654, 0.104111, 0.105335, 0.115851, 0.095599, 0.107181, 0.104733, 0.103325, 0.107141, 0.110401]"
O=P1(O)c2ccccc2CS(=O)(=O)Cc2ccccc21,"[-0.777898, 1.09901, -0.6478, -0.244238, -0.060084, -0.090861, -0.067796, -0.137484, 0.135309, -0.365523, 1.145272, -0.621997, -0.616735, -0.36845, 0.132453, -0.13126, -0.064498, -0.092186, -0.059363, -0.2638, 0.443955, 0.11963, 0.120915, 0.12105, 0.123797, 0.159845, 0.181649, 0.155942, 0.186266, 0.124143, 0.119381, 0.120688, 0.120669]"
CC(C)(C)OC(=O)NCC1OCC2(CNC2)CO1,"[-0.423929, 0.456109, -0.436438, -0.43638, -0.361725, 0.728115, -0.621711, -0.466318, -0.058925, 0.316526, -0.329218, 0.011049, 0.044476, -0.041872, -0.444328, -0.046777, 0.012054, -0.330125, 0.121962, 0.122096, 0.121432, 0.119134, 0.127649, 0.125301, 0.129027, 0.125435, 0.121655, 0.313792, 0.091305, 0.104145, 0.014381, 0.081422, 0.052358, 0.070305, 0.066847, 0.242998, 0.072191, 0.066313, 0.086347, 0.053323]"
CC(C)(C)OC(=O)NCc1ccc(F)c(C(N)=O)c1F,"[-0.435486, 0.455031, -0.423804, -0.439069, -0.356378, 0.726698, -0.624413, -0.481828, 0.018536, -0.070666, -0.058429, -0.253312, 0.312108, -0.139983, -0.290725, 0.62891, -0.703877, -0.586221, 0.277264, -0.118405, 0.127228, 0.12467, 0.118726, 0.121021, 0.120433, 0.120927, 0.127201, 0.128341, 0.121182, 0.319183, 0.085861, 0.075478, 0.123275, 0.14944, 0.340496, 0.360589]"
CN(C1CCCC1)C(C)(C)C(=O)N1[C@H]2CC[C@@H]1CNC(=O)C2,"[-0.226487, -0.214802, 0.132759, -0.187842, -0.123892, -0.112725, -0.192951, 0.193045, -0.395234, -0.40359, 0.433054, -0.555979, -0.231976, 0.138213, -0.179676, -0.174366, 0.103005, -0.028408, -0.406906, 0.58539, -0.621944, -0.318262, 0.073606, 0.109123, 0.104895, 0.047368, 0.072291, 0.078367, 0.064544, 0.066171, 0.063845, 0.064943, 0.071955, 0.072437, 0.113573, 0.110268, 0.10905, 0.127447, 0.129938, 0.110788, 0.052611, 0.095194, 0.085081, 0.086113, 0.087656, 0.074132, 0.075072, 0.090047, 0.303369, 0.121845, 0.127843]"
Cc1c(Cl)cccc1NC(=O)/C(Cl)=C(\Cl)C(=O)O,"[-0.365752, 0.043104, 0.101254, -0.120785, -0.161133, -0.068624, -0.184305, 0.183469, -0.417232, 0.525586, -0.505038, -0.031537, -0.020212, -0.090105, -0.009099, 0.638786, -0.485615, -0.513633, 0.134219, 0.109455, 0.120169, 0.127278, 0.113568, 0.123502, 0.32035, 0.432332]"
NC(N)=NS(=O)(=O)c1c(Cl)cc(C(F)(F)F)cc1Cl,"[-0.718372, 0.727247, -0.698533, -0.72936, 1.217239, -0.606812, -0.580904, -0.195996, 0.182232, -0.068153, -0.154487, -0.062694, 0.765896, -0.244326, -0.24973, -0.245945, -0.157913, 0.182045, -0.064514, 0.362425, 0.35927, 0.343457, 0.351109, 0.143676, 0.143144]"
O=CN(O)CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O,"[-0.50782, 0.316583, 0.014179, -0.434725, -0.062808, -0.151879, -0.281799, 0.12469, -0.124969, -0.133068, 0.084589, -0.114287, 0.098054, -0.113474, -0.191075, 1.349492, -0.823935, -0.683005, -0.682687, 0.090822, 0.38344, 0.094192, 0.106625, 0.094782, 0.091781, 0.128689, 0.128201, 0.139185, 0.140416, 0.457602, 0.462209]"
O=C(Nc1ccco1)c1cccc(NC(=O)C2CCCO2)c1,"[-0.519947, 0.543103, -0.447694, 0.3702, -0.334218, -0.188922, -0.012634, -0.154508, -0.030394, -0.15033, -0.069937, -0.185657, 0.255565, -0.433903, 0.50358, -0.500966, 0.070316, -0.176089, -0.150867, 0.066937, -0.305809, -0.220117, 0.324492, 0.158001, 0.142665, 0.122633, 0.112142, 0.112481, 0.131549, 0.312465, 0.070856, 0.090471, 0.089727, 0.080165, 0.084115, 0.062077, 0.046093, 0.13236]"
CN(C)CCN1C(=O)c2cccc3cc4ncsc4c(c23)C1=O,"[-0.229612, -0.134123, -0.222538, -0.056774, -0.039968, -0.199244, 0.483508, -0.512175, -0.097481, -0.052688, -0.100065, -0.10316, 0.066489, -0.154951, 0.176501, -0.34352, 0.059221, 0.047254, -0.002223, -0.124282, 0.041409, 0.490782, -0.498398, 0.098203, 0.098641, 0.074254, 0.074987, 0.097577, 0.099858, 0.078634, 0.057534, 0.091386, 0.089791, 0.121477, 0.118225, 0.120148, 0.13899, 0.146333]"
O=C(N(n1nc2c(n1)C(=O)c1c(cccc1)C2=O)C(=O)C)C,"[-0.469354, 0.617383, -0.26497, 0.337078, -0.245308, 0.027546, 0.030532, -0.245512, 0.401516, -0.419577, -0.047704, -0.052753, -0.078527, -0.069439, -0.066559, -0.082859, 0.40047, -0.417538, 0.619619, -0.470379, -0.491401, -0.488332, 0.119203, 0.117012, 0.116757, 0.120114, 0.15987, 0.172516, 0.170365, 0.170005, 0.158569, 0.171657]"
O=S1(=O)N=C(Oc2ccccc2Br)c2ccccc21,"[-0.530241, 1.168113, -0.538586, -0.528064, 0.444332, -0.221386, 0.205754, -0.192728, -0.066732, -0.092221, -0.115775, 0.005859, -0.081655, -0.061568, -0.0714, -0.067081, -0.063682, -0.065752, -0.113585, 0.145877, 0.118693, 0.11716, 0.127309, 0.108739, 0.117866, 0.121013, 0.12974]"
NC1C=C(c2ccc(-c3cccc(F)c3)cc2)CC1,"[-0.738466, 0.231396, -0.227437, 0.057662, 0.057372, -0.134769, -0.134208, 0.056525, 0.097031, -0.175043, -0.057515, -0.245351, 0.309699, -0.167196, -0.283413, -0.134878, -0.130207, -0.155456, -0.188805, 0.281127, 0.290457, 0.035724, 0.115475, 0.105775, 0.107156, 0.11171, 0.110921, 0.140666, 0.143533, 0.108707, 0.103686, 0.078972, 0.079376, 0.071859, 0.077915]"
O=C(O)CC(c1nc(C(=O)O)co1)C(F)(F)F,"[-0.525475, 0.688223, -0.539938, -0.310281, -0.234986, 0.379969, -0.378846, -0.036353, 0.634503, -0.501683, -0.537534, 0.018407, -0.148229, 0.761443, -0.244907, -0.228583, -0.241109, 0.424818, 0.134165, 0.16248, 0.159915, 0.413059, 0.150944]"
O=C(O)CCCn1ccn(Cc2ccccc2)c1=O,"[-0.564804, 0.706967, -0.575906, -0.280722, -0.131248, -0.01524, -0.147026, -0.114559, -0.134258, -0.137704, -0.054551, 0.076504, -0.140869, -0.089115, -0.106198, -0.093593, -0.153175, 0.537929, -0.596174, 0.428347, 0.133772, 0.129878, 0.085326, 0.08183, 0.086638, 0.084141, 0.137798, 0.135013, 0.092081, 0.098446, 0.109533, 0.10331, 0.100122, 0.10296, 0.104547]"
Nc1cc(OC2CC2)ccc1I,"[-0.653291, 0.310461, -0.356904, 0.294896, -0.255618, 0.167814, -0.27029, -0.267825, -0.281497, -0.075635, -0.106338, -0.108621, 0.313618, 0.33512, 0.146389, 0.066807, 0.129627, 0.121289, 0.131639, 0.118049, 0.123306, 0.117006]"
CC1Cc2ccccc2N1C(CN)c1ccccn1,"[-0.392192, 0.170968, -0.211005, 0.02505, -0.149625, -0.142112, -0.100005, -0.182496, 0.13477, -0.222675, 0.045191, 0.019597, -0.68405, 0.195024, -0.182799, -0.03258, -0.159159, 0.093264, -0.350741, 0.112951, 0.116643, 0.111083, 0.036514, 0.092012, 0.097587, 0.107235, 0.096002, 0.101354, 0.106007, 0.072096, 0.051858, 0.058431, 0.254408, 0.283218, 0.11618, 0.109328, 0.116781, 0.085886]"
O=C1OC(=O)C2C3OC(C(c4ccccc4)=C3c3ccccc3)C12,"[-0.477539, 0.625394, -0.328424, 0.620541, -0.473747, -0.203277, 0.155639, -0.326707, 0.151344, -0.052959, 0.072709, -0.145784, -0.090614, -0.099354, -0.093001, -0.126774, -0.053806, 0.072333, -0.138981, -0.093305, -0.095929, -0.094792, -0.129043, -0.214453, 0.140251, 0.094348, 0.09768, 0.10665, 0.105828, 0.103229, 0.108361, 0.105622, 0.112456, 0.108332, 0.105952, 0.108728, 0.105805, 0.137286]"
CC(O)(CN1CCN(CCN)CC1)c1cc(F)ccc1F,"[-0.436064, 0.349104, -0.548423, -0.121514, -0.181352, -0.054548, -0.047519, -0.225815, -0.057244, 0.044155, -0.694872, -0.045575, -0.04205, -0.090776, -0.251393, 0.287572, -0.166678, -0.209693, -0.196852, 0.233898, -0.148114, 0.124966, 0.126518, 0.11949, 0.380868, 0.079682, 0.077762, 0.049715, 0.065278, 0.077641, 0.053155, 0.062717, 0.065794, 0.052531, 0.035112, 0.285585, 0.280717, 0.062062, 0.044359, 0.077574, 0.052952, 0.140875, 0.144063, 0.144336]"
COc1ccc(N2CCC(Nc3cnoc3C)CC2)cc1,"[-0.124474, -0.230812, 0.236872, -0.199234, -0.173224, 0.143023, -0.192859, -0.019712, -0.202969, 0.188958, -0.431732, 0.035511, -0.057887, -0.237926, -0.073881, 0.186255, -0.391744, -0.216055, -0.01074, -0.175192, -0.212413, 0.094565, 0.101754, 0.089358, 0.121763, 0.111286, 0.075478, 0.06296, 0.076767, 0.087874, 0.027362, 0.254973, 0.144377, 0.135956, 0.140928, 0.126512, 0.091645, 0.084425, 0.056357, 0.050936, 0.110517, 0.114438]"
Cc1sc2cc(-c3ccccc3)oc2c1C(=O)NCCN(C)C,"[-0.368642, 0.12116, 0.038439, -0.083041, -0.254066, 0.175042, 0.022666, -0.128158, -0.095473, -0.105141, -0.092175, -0.133389, -0.177433, 0.163165, -0.225472, 0.550032, -0.555943, -0.417997, 0.014287, -0.063636, -0.145801, -0.227295, -0.221783, 0.137257, 0.139541, 0.12788, 0.166484, 0.107858, 0.108505, 0.104062, 0.107979, 0.108725, 0.286635, 0.075783, 0.072083, 0.05726, 0.073716, 0.074068, 0.097324, 0.09524, 0.096463, 0.09777, 0.076023]"
OC1N=[N+](C23CC4CC(C2)CC(C3)C4)NN1c1ccccc1,"[-0.526004, 0.386401, -0.193568, 0.290362, 0.215672, -0.249696, 0.057364, -0.201945, 0.056289, -0.250586, -0.199891, 0.053673, -0.245839, -0.200265, -0.179524, -0.17582, 0.133028, -0.157623, -0.069129, -0.088291, -0.066123, -0.171312, 0.418588, 0.096662, 0.103747, 0.104647, 0.070943, 0.08914, 0.084164, 0.067319, 0.111325, 0.100173, 0.088805, 0.082608, 0.072514, 0.109573, 0.098289, 0.083587, 0.087538, 0.312237, 0.128053, 0.116628, 0.117213, 0.117441, 0.121631]"
O=C1C=C2C(C)(C3C=CC4(C)C(C(=O)CO)CCC4C3CC2)CC1,"[-0.523682, 0.499545, -0.326584, 0.151071, 0.107335, -0.375912, -0.040705, -0.134313, -0.164246, 0.158177, -0.383814, -0.149265, 0.442541, -0.463005, -0.017588, -0.531204, -0.153498, -0.15751, -0.042813, -0.030658, -0.150463, -0.176908, -0.165717, -0.249308, 0.124795, 0.116132, 0.115769, 0.110199, 0.06188, 0.08953, 0.10087, 0.115386, 0.12002, 0.112719, 0.103811, 0.08546, 0.098093, 0.360333, 0.071256, 0.0816, 0.077366, 0.076558, 0.062875, 0.059232, 0.079085, 0.079487, 0.097125, 0.091992, 0.085452, 0.08269, 0.109836, 0.108969]"
Fc1ccc(C2(O)N3C(=[N+](c4ccc(OC)cc4)C2)CCCC3)cc1,"[-0.153827, 0.31231, -0.213255, -0.087193, -0.07285, 0.389924, -0.560257, -0.199589, 0.369721, -0.112222, 0.111804, -0.140419, -0.196123, 0.272856, -0.198351, -0.138613, -0.223396, -0.133686, -0.12138, -0.228551, -0.107885, -0.15407, -0.005287, -0.086401, -0.210236, 0.151734, 0.120452, 0.40326, 0.126815, 0.142221, 0.118157, 0.104469, 0.10378, 0.131262, 0.134376, 0.121202, 0.136091, 0.138913, 0.134002, 0.100421, 0.08777, 0.108022, 0.092983, 0.091479, 0.079134, 0.111238, 0.149193]"
[O-][n+]1n(CCC(=O)N)c(C(=O)c2ccc(OC)cc2)c2c1cccc2,"[-0.472979, 0.352863, 0.064874, -0.035012, -0.295621, 0.660949, -0.578104, -0.724736, -0.102912, 0.368638, -0.486469, -0.054864, -0.071464, -0.242437, 0.273834, -0.212015, -0.130025, -0.213081, -0.083961, -0.012931, 0.030516, -0.132706, -0.094889, -0.088926, -0.112905, 0.109658, 0.101936, 0.127846, 0.11872, 0.354564, 0.342587, 0.118178, 0.124789, 0.096181, 0.112014, 0.097408, 0.131401, 0.102906, 0.126277, 0.113444, 0.111819, 0.104634]"
CC1(C(=O)Nc2cccc3cccnc23)CCN1CC1CC1,"[-0.396761, 0.162857, 0.519042, -0.592855, -0.425536, 0.153004, -0.139305, -0.076416, -0.13131, 0.030104, -0.083459, -0.157249, 0.112713, -0.354834, 0.118017, -0.21802, -0.027585, -0.237884, -0.032337, -0.013771, -0.239883, -0.247571, 0.132307, 0.120914, 0.114132, 0.31221, 0.120755, 0.108914, 0.111323, 0.118482, 0.120684, 0.086895, 0.099994, 0.09913, 0.067712, 0.064321, 0.050685, 0.048783, 0.07652, 0.10517, 0.108265, 0.106132, 0.105711]"
[O-][N+](=O)c1oc(C=Nn2c(=O)n(CCO)cc2)cc1,"[-0.388777, 0.546518, -0.402752, 0.163959, -0.176536, 0.232753, -0.034234, -0.163796, 0.035109, 0.520965, -0.546553, -0.124622, -0.066966, 0.09059, -0.549507, -0.067541, -0.173171, -0.19785, -0.1559, 0.122422, 0.097582, 0.093396, 0.068342, 0.058298, 0.3857, 0.146829, 0.149478, 0.164651, 0.171614]"
CC(=O)c1ccc(-c2ccccc2C(F)(F)F)cn1,"[-0.466312, 0.502262, -0.47894, 0.10764, -0.130088, -0.077682, 0.013145, 0.065179, -0.12712, -0.06795, -0.091042, -0.08129, -0.172657, 0.762424, -0.253251, -0.251068, -0.245519, 0.05548, -0.324127, 0.154728, 0.144514, 0.143046, 0.126672, 0.12682, 0.117871, 0.113319, 0.114969, 0.119829, 0.09915]"
Fc1c(C(=NO)C)ccc(OCCCc2nc[nH]c2)c1,"[-0.146817, 0.285609, -0.140143, 0.25679, -0.239725, -0.379336, -0.402005, -0.068165, -0.265182, 0.295676, -0.243809, 0.067967, -0.156464, -0.167833, 0.170837, -0.471058, 0.138174, -0.256263, -0.148974, -0.353674, 0.379753, 0.135724, 0.136466, 0.131702, 0.11624, 0.120395, 0.063501, 0.066323, 0.088789, 0.082754, 0.095202, 0.084512, 0.103079, 0.326706, 0.127459, 0.16579]"
CC(CN(C)C)N1CCN(c2ccc(N)cc2)CC1,"[-0.387908, 0.140827, -0.092328, -0.123291, -0.23107, -0.228089, -0.242488, -0.049485, -0.051101, -0.21499, 0.136566, -0.177556, -0.219524, 0.278626, -0.689945, -0.214274, -0.164423, -0.053993, -0.041013, 0.106886, 0.105463, 0.106007, 0.045607, 0.070699, 0.049803, 0.073215, 0.095152, 0.096699, 0.100089, 0.073788, 0.095351, 0.058677, 0.074592, 0.076614, 0.049581, 0.108363, 0.113707, 0.317451, 0.318559, 0.113807, 0.111601, 0.07701, 0.049734, 0.076259, 0.060744]"
CCCc1cc2c(s1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21,"[-0.329556, -0.061549, -0.157623, 0.055825, -0.236216, 0.018374, -0.063904, -0.032439, -0.006415, -0.45632, 0.135241, -0.174904, -0.147812, 0.048903, -0.291618, 0.181222, -0.501821, 0.202267, -0.479781, -0.26121, 0.021678, -0.081924, 0.093574, 0.099533, 0.09981, 0.061611, 0.064921, 0.087656, 0.089208, 0.128627, 0.084879, 0.073385, 0.244254, 0.051142, 0.080946, 0.077063, 0.072996, 0.084267, 0.124351, 0.405422, 0.391077, 0.128387, 0.076474]"
COC(=O)c1cccc2nc(I)sc12,"[-0.12434, -0.246471, 0.570992, -0.509869, -0.095101, -0.087092, -0.092671, -0.121705, 0.189598, -0.354031, 0.125039, 0.009797, 0.06467, -0.021202, 0.105724, 0.104894, 0.111886, 0.120164, 0.11674, 0.132977]"
Cn1cc2c3c(c(Br)ccc13)CNC2,"[-0.217385, 0.012957, -0.134956, -0.063577, -0.074857, 0.007167, 0.035496, -0.15167, -0.150971, -0.178873, 0.10368, -0.015318, -0.428792, 0.000169, 0.107449, 0.108145, 0.125136, 0.129179, 0.116414, 0.120499, 0.080839, 0.077365, 0.243228, 0.070487, 0.07819]"
CC1COCC2(CCCNC2)N1Cc1ccccc1,"[-0.384132, 0.12985, -0.002696, -0.273646, -0.018373, 0.166589, -0.188746, -0.138991, 0.017278, -0.425961, -0.052425, -0.249136, -0.075439, 0.093302, -0.159278, -0.09736, -0.11796, -0.09862, -0.140998, 0.105008, 0.110756, 0.107394, 0.050823, 0.075318, 0.045973, 0.053516, 0.071413, 0.075401, 0.081529, 0.078984, 0.073184, 0.034834, 0.057597, 0.24279, 0.068723, 0.046982, 0.054914, 0.080764, 0.103848, 0.099661, 0.099443, 0.100848, 0.097039]"
O=C1N(C)CC(C(=O)Nc2ccc(OC)cc2)C1=O,"[-0.527478, 0.360698, -0.055539, -0.21553, -0.049459, -0.241778, 0.561718, -0.532122, -0.423059, 0.208583, -0.170449, -0.207837, 0.25155, -0.219122, -0.133276, -0.231054, -0.155612, 0.378954, -0.394625, 0.113042, 0.126477, 0.115666, 0.089191, 0.093048, 0.151236, 0.296978, 0.124958, 0.132625, 0.095741, 0.096006, 0.109848, 0.121814, 0.128806]"
Cc1oc(C(C)(C)C)c(CN2CCCC2)c1C(=O)O,"[-0.416078, 0.302506, -0.178542, 0.113856, 0.218426, -0.379505, -0.38462, -0.381127, -0.069738, -0.055389, -0.166004, -0.034548, -0.14186, -0.146371, -0.033305, -0.292151, 0.677201, -0.570333, -0.532577, 0.136288, 0.145917, 0.141598, 0.111384, 0.112497, 0.112778, 0.114, 0.11668, 0.102699, 0.11332, 0.107474, 0.113852, 0.066701, 0.086909, 0.063242, 0.06584, 0.069571, 0.077211, 0.07852, 0.071616, 0.077886, 0.063785, 0.320391]"
COc1c(COC(=O)c2ccccc2C)cnc(CO)c1C,"[-0.128697, -0.234135, 0.172801, -0.079006, 0.050517, -0.280798, 0.58317, -0.523085, -0.131033, -0.089147, -0.115505, -0.070023, -0.167839, 0.170337, -0.384367, 0.062704, -0.396633, 0.151427, 0.060632, -0.537165, -0.007219, -0.354164, 0.111104, 0.094604, 0.093106, 0.08733, 0.080867, 0.111968, 0.110525, 0.10675, 0.111733, 0.128084, 0.125361, 0.117562, 0.091087, 0.077488, 0.059381, 0.379801, 0.115253, 0.12229, 0.12293]"
CN(C)C(C)(C)C(O)(c1ccccc1)c1ccccc1,"[-0.220503, -0.156547, -0.238821, 0.222073, -0.414378, -0.405483, 0.19714, -0.532469, 0.036356, -0.12378, -0.102804, -0.113086, -0.105137, -0.113772, 0.014217, -0.120221, -0.100252, -0.10658, -0.101653, -0.136278, 0.094157, 0.071012, 0.100662, 0.102674, 0.071414, 0.088913, 0.121379, 0.108114, 0.117393, 0.118391, 0.118885, 0.115224, 0.373273, 0.097777, 0.099868, 0.099299, 0.099847, 0.107023, 0.106975, 0.104325, 0.101351, 0.102188, 0.101833]"
CC(=O)N[C@H]1[C@@H](O[C@H](C)[C@@H](N)C(=O)O)O[C@H](CO)[C@H](O)[C@@H]1O,"[-0.478402, 0.645463, -0.618943, -0.458582, 0.017709, 0.29822, -0.34399, 0.211217, -0.407216, -0.006572, -0.670798, 0.657121, -0.545538, -0.549181, -0.345994, 0.120002, 0.061555, -0.552612, 0.105328, -0.541063, 0.138788, -0.542314, 0.149969, 0.141678, 0.148726, 0.302463, 0.089395, 0.049022, 0.043453, 0.1219, 0.12699, 0.120538, 0.092582, 0.293218, 0.284301, 0.423436, 0.073009, 0.039073, 0.06243, 0.373368, 0.060809, 0.360398, 0.059554, 0.389486]"
OC1=Nc2ccc(Cl)cc2C(c2ccccc2)C1N1CCOCC1,"[-0.48146, 0.474326, -0.542486, 0.191388, -0.146229, -0.164939, 0.149915, -0.150885, -0.199994, 0.012112, -0.076615, 0.082172, -0.143691, -0.085369, -0.106758, -0.085551, -0.148151, -0.022651, -0.189323, -0.078438, 0.044697, -0.296275, 0.039468, -0.081703, 0.410204, 0.122282, 0.127671, 0.121142, 0.08427, 0.107797, 0.103151, 0.104211, 0.102055, 0.106566, 0.092399, 0.083448, 0.056015, 0.073877, 0.052676, 0.075128, 0.049368, 0.081298, 0.052882]"
CC(=C/C(=O)O)/C=C/[C@H]1C(CO)=CC(=O)CC1(C)C,"[-0.386578, 0.264433, -0.376045, 0.69494, -0.586418, -0.544859, -0.144559, -0.10547, -0.079398, 0.12813, 0.06964, -0.530742, -0.307616, 0.509396, -0.514104, -0.316548, 0.219386, -0.389175, -0.387231, 0.134223, 0.126522, 0.13434, 0.143311, 0.417713, 0.117033, 0.10006, 0.079698, 0.0617, 0.067319, 0.372484, 0.134901, 0.117254, 0.116499, 0.116535, 0.111196, 0.106573, 0.110723, 0.113346, 0.101386]"
CCc1cc2nnc3c(O)c(CCN)ccc3n2n1,"[-0.31833, -0.130626, 0.227774, -0.345591, 0.20842, -0.189807, -0.152042, -0.035964, 0.236813, -0.443911, -0.019107, -0.196306, 0.082991, -0.698748, -0.081521, -0.205404, 0.131895, 0.112012, -0.341192, 0.104018, 0.105652, 0.106889, 0.093956, 0.094268, 0.171047, 0.384715, 0.08886, 0.08595, 0.059644, 0.052895, 0.282547, 0.284203, 0.118779, 0.125221]"
Cc1cc(C)c(C(=O)OCC(=O)c2ccc[nH]2)c(C)c1,"[-0.372325, 0.179665, -0.242401, 0.165195, -0.383387, -0.208992, 0.617178, -0.522426, -0.27408, -0.045569, 0.370058, -0.459277, 0.009565, -0.184232, -0.206782, 0.011694, -0.221308, 0.169789, -0.383845, -0.246353, 0.117643, 0.116513, 0.116746, 0.110974, 0.122438, 0.124114, 0.120035, 0.109802, 0.103099, 0.135306, 0.132925, 0.121066, 0.316699, 0.123635, 0.117948, 0.125906, 0.112984]"
CCC(=O)c1ccc(Oc2nc(=O)ccs2)cc1,"[-0.308087, -0.206717, 0.449703, -0.459962, -0.053707, -0.057688, -0.185509, 0.247041, -0.2036, 0.390291, -0.491304, 0.592145, -0.524172, -0.242393, -0.056102, 0.011703, -0.187377, -0.07983, 0.101565, 0.105504, 0.104723, 0.110088, 0.106843, 0.120273, 0.145166, 0.157054, 0.157834, 0.140838, 0.115674]"
Cc1oc(-c2ccsc2)nc1CSc1nc2[nH]ncc2c(=O)[nH]1,"[-0.39644, 0.208585, -0.214817, 0.359696, -0.013894, -0.142895, -0.186234, 0.12984, -0.204853, -0.461293, 0.078733, -0.159977, -0.075749, 0.369324, -0.486561, 0.338274, -0.168164, -0.267159, 0.019537, -0.264344, 0.567364, -0.558654, -0.407002, 0.144263, 0.141991, 0.137237, 0.137078, 0.15867, 0.16425, 0.122754, 0.132348, 0.326965, 0.132755, 0.338373]"
CCc1n[nH]c(S(=O)Cc2ccccc2C(F)(F)F)n1,"[-0.312776, -0.149808, 0.347193, -0.324089, -0.125504, 0.177612, 0.553685, -0.579824, -0.298457, 0.128072, -0.124473, -0.06745, -0.08414, -0.081523, -0.185742, 0.769757, -0.24683, -0.250506, -0.261924, -0.478394, 0.104842, 0.105289, 0.105321, 0.104059, 0.099138, 0.327693, 0.132928, 0.147399, 0.11877, 0.114209, 0.115979, 0.119492]"
CCOC(=O)c1cccc(-n2ccnc2C(N)=O)c1,"[-0.36884, 0.125508, -0.285101, 0.565506, -0.535465, -0.057193, -0.09378, -0.086248, -0.107305, 0.157171, -0.000237, -0.095138, -0.029087, -0.393164, 0.113456, 0.549723, -0.675646, -0.556414, -0.162509, 0.116156, 0.115584, 0.118247, 0.065416, 0.065712, 0.116579, 0.117185, 0.132834, 0.13948, 0.123383, 0.337693, 0.357377, 0.129117]"
CC(C)NCc1ncncc1NC(=O)OC(C)(C)C,"[-0.397914, 0.247388, -0.389582, -0.424055, -0.049869, 0.182708, -0.409434, 0.232123, -0.369492, 0.05446, 0.122578, -0.455629, 0.735491, -0.596026, -0.357177, 0.454545, -0.438826, -0.434515, -0.424255, 0.110418, 0.115319, 0.109166, 0.042225, 0.112273, 0.109019, 0.111357, 0.253594, 0.096726, 0.069321, 0.079072, 0.100629, 0.278529, 0.127157, 0.128359, 0.124008, 0.126463, 0.127942, 0.123292, 0.12459, 0.123086, 0.124935]"
COCCNc1nc2c(OC)cc(Cl)c(C)c2s1,"[-0.134319, -0.254965, 0.037272, -0.01119, -0.37675, 0.318237, -0.444166, 0.0732, 0.20504, -0.188999, -0.124216, -0.297565, 0.10249, -0.124678, 0.040983, -0.354215, -0.057461, -0.041688, 0.101627, 0.080182, 0.079781, 0.058869, 0.057707, 0.071562, 0.084071, 0.300284, 0.097236, 0.096479, 0.095873, 0.146768, 0.121207, 0.121158, 0.120187]"
ClCC1(C)SC(N2c3c(cccc3)OCC2C)=NC1=O,"[-0.155445, -0.092288, 0.076203, -0.381295, -0.124348, 0.334823, -0.142449, 0.0443, 0.190995, -0.201624, -0.077635, -0.121354, -0.14397, -0.226429, -0.002321, 0.136171, -0.384329, -0.540953, 0.547414, -0.478618, 0.12055, 0.114819, 0.128125, 0.130023, 0.129112, 0.133954, 0.110481, 0.111984, 0.119824, 0.099778, 0.080793, 0.088663, 0.116301, 0.128522, 0.130222]"
CC(C)(N)Cc1nc2cc(Br)ccc2o1,"[-0.407848, 0.40972, -0.436369, -0.740855, -0.314091, 0.448383, -0.463033, 0.148859, -0.196869, 0.105234, -0.139953, -0.138026, -0.16624, 0.169557, -0.233678, 0.117444, 0.117179, 0.118038, 0.115043, 0.117632, 0.116505, 0.28532, 0.293255, 0.12731, 0.129858, 0.147717, 0.127202, 0.142705]"
O=C(c1ccccc1)c1nc2c(N3CCNCC3)cccc2[nH]1,"[-0.426119, 0.361876, -0.035668, -0.096022, -0.096545, -0.074387, -0.09274, -0.110947, 0.214192, -0.387948, 0.047884, 0.135857, -0.171618, -0.058384, -0.012371, -0.430198, -0.009785, -0.058359, -0.227303, -0.074154, -0.236077, 0.169461, -0.332074, 0.116567, 0.11218, 0.106674, 0.111257, 0.113241, 0.078838, 0.068044, 0.067812, 0.058674, 0.22955, 0.071643, 0.059518, 0.081685, 0.055834, 0.114718, 0.10771, 0.120848, 0.326635]"
O=C1C2=CCC[C@@H](C)[C@]2(C)[C@@H]2C(C)(C)OO[C@@H]2C1,"[-0.483115, 0.486792, -0.105528, -0.09913, -0.125724, -0.146381, 0.019183, -0.36352, 0.138452, -0.380773, -0.19169, 0.346304, -0.437935, -0.412961, -0.208805, -0.188603, 0.175267, -0.312448, 0.104056, 0.082358, 0.08508, 0.077693, 0.068114, 0.052989, 0.10876, 0.100493, 0.096115, 0.118594, 0.115292, 0.115656, 0.099935, 0.12697, 0.128442, 0.117759, 0.13155, 0.129664, 0.127329, 0.043094, 0.136501, 0.124171]"
O1c2n(nc3c2cccc3)[C@@H](Cc2ccccc2)C1,"[-0.23392, 0.232042, 0.047073, -0.40497, 0.168064, -0.140887, -0.097042, -0.132473, -0.092423, -0.170515, 0.099272, -0.229166, 0.105959, -0.158745, -0.093556, -0.10863, -0.092812, -0.153897, 0.017912, 0.10852, 0.101402, 0.103324, 0.121334, 0.076251, 0.107999, 0.104623, 0.106474, 0.1057, 0.105173, 0.105879, 0.109067, 0.088994, 0.093975]"
SC[C@H](O)[C@@H](C(=O)N[C@H](C(=O)NC)C(C)(C)C)CC(C)C,"[-0.244975, -0.158023, 0.24114, -0.584404, -0.184146, 0.548259, -0.549279, -0.414938, -0.012842, 0.507292, -0.542292, -0.380372, -0.155423, 0.23934, -0.391535, -0.38872, -0.387495, -0.174829, 0.121308, -0.364694, -0.36599, 0.132734, 0.105288, 0.133215, 0.031139, 0.366972, 0.097697, 0.275271, 0.078968, 0.290026, 0.107363, 0.097734, 0.090662, 0.117246, 0.120109, 0.096671, 0.116313, 0.108381, 0.11271, 0.098043, 0.115158, 0.112795, 0.077905, 0.077514, 0.043118, 0.105871, 0.103474, 0.109316, 0.101851, 0.116079, 0.102994]"
Cc1cc2c(c(=O)[nH]1)C(=O)OC2=Cc1ccc(C#Cc2ccccc2)o1,"[-0.427008, 0.36731, -0.30769, 0.093775, -0.310161, 0.566112, -0.5675, -0.36665, 0.587788, -0.492291, -0.276585, 0.202518, -0.256061, 0.245244, -0.203013, -0.213703, 0.271167, -0.184421, -0.068694, 0.115328, -0.12347, -0.09434, -0.087633, -0.091433, -0.124135, -0.1974, 0.147573, 0.147371, 0.147049, 0.143733, 0.326199, 0.156239, 0.153576, 0.159123, 0.117606, 0.110642, 0.107925, 0.109816, 0.116093]"
Cn1c(=O)c2c(nc(NC(N)=O)n2C)n(C)c1=O,"[-0.194115, -0.196576, 0.46593, -0.547849, -0.188571, 0.261027, -0.510857, 0.443405, -0.503731, 0.763973, -0.753579, -0.601436, -0.008402, -0.21469, -0.122525, -0.194958, 0.564551, -0.579192, 0.117509, 0.110652, 0.123606, 0.322559, 0.351602, 0.36474, 0.14127, 0.112018, 0.11326, 0.129678, 0.117425, 0.113276]"
CC1N(C(=O)NC2CC3CCC(C2)N3C)c2ccccc2C1(C)C,"[-0.377411, 0.132229, -0.290049, 0.658717, -0.61098, -0.473524, 0.175984, -0.243919, 0.125132, -0.186011, -0.183953, 0.120289, -0.242319, -0.240528, -0.223806, 0.157058, -0.204036, -0.08795, -0.147672, -0.121825, -0.035025, 0.162637, -0.382301, -0.377355, 0.117714, 0.117977, 0.110331, 0.052848, 0.32064, 0.042809, 0.087864, 0.089501, 0.055277, 0.076066, 0.079828, 0.081728, 0.075898, 0.055529, 0.085088, 0.087918, 0.096294, 0.096702, 0.07828, 0.1091, 0.102521, 0.100113, 0.105392, 0.111423, 0.112567, 0.112445, 0.111339, 0.112926, 0.110501]"
Nc1nc2c(ncn2C2OC(CO)C(O)C2F)c(=O)[nH]1,"[-0.682908, 0.61586, -0.581827, 0.285825, -0.106361, -0.375002, 0.122871, -0.140549, 0.23887, -0.327543, 0.130173, 0.059415, -0.54922, 0.133746, -0.566333, 0.111526, -0.191939, 0.532069, -0.564518, -0.47527, 0.358375, 0.353303, 0.103867, 0.067785, 0.078398, 0.046445, 0.06585, 0.379083, 0.065251, 0.39401, 0.0727, 0.34605]"
CC(C)(C(=O)O)n1nc(C(=O)O)cc1-c1ccco1,"[-0.406066, 0.173175, -0.409164, 0.612941, -0.519045, -0.539941, 0.110518, -0.262411, 0.017246, 0.638795, -0.554839, -0.537116, -0.249697, 0.062312, 0.152111, -0.211202, -0.198486, 0.027268, -0.150681, 0.133431, 0.122999, 0.144642, 0.136094, 0.129311, 0.131214, 0.438104, 0.420848, 0.161476, 0.153415, 0.147254, 0.125494]"
O=C1Nc2c([nH]c(=O)cc2CO)N(CC)c2ncccc21,"[-0.56453, 0.552689, -0.398494, -0.011987, 0.258008, -0.383524, 0.564136, -0.595414, -0.343943, 0.066832, 0.081451, -0.524353, -0.23799, 0.047913, -0.365985, 0.314503, -0.350761, 0.116974, -0.163779, -0.022196, -0.169269, 0.31048, 0.306517, 0.140957, 0.090484, 0.066393, 0.373276, 0.077921, 0.084789, 0.118672, 0.107932, 0.11109, 0.090011, 0.124489, 0.126712]"
Cc1noc(C(C)C)c1C(=O)Nc1nc2cc(Cl)ccc2n1C,"[-0.389481, 0.263375, -0.289162, -0.058088, 0.250713, 0.047501, -0.355594, -0.354172, -0.314721, 0.584466, -0.518361, -0.45493, 0.435045, -0.534322, 0.177405, -0.227237, 0.144515, -0.15079, -0.174065, -0.155753, 0.06692, -0.057332, -0.209022, 0.148201, 0.138565, 0.14392, 0.08432, 0.118451, 0.110606, 0.113646, 0.111835, 0.116099, 0.112608, 0.316423, 0.144868, 0.129288, 0.123984, 0.117235, 0.122553, 0.120487]"
Cc1nn(-c2cccc(F)c2)c(C(F)F)c1C(=O)O,"[-0.386886, 0.275151, -0.348436, 0.131033, 0.175547, -0.179757, -0.040987, -0.235123, 0.324089, -0.159075, -0.299614, 0.008738, 0.41544, -0.194811, -0.215465, -0.259983, 0.667977, -0.569214, -0.53567, 0.134607, 0.135966, 0.134749, 0.125512, 0.120736, 0.146035, 0.149056, 0.053825, 0.426559]"
O=C1CCCCC1n1nnc(-c2cccc(F)c2)n1,"[-0.457345, 0.471498, -0.253618, -0.112843, -0.131182, -0.173077, -0.022887, 0.234686, -0.116576, -0.273741, 0.249706, 0.057025, -0.141773, -0.05718, -0.221774, 0.307864, -0.163879, -0.247227, -0.339377, 0.119344, 0.113698, 0.082619, 0.082427, 0.078772, 0.087721, 0.093847, 0.099884, 0.118712, 0.113675, 0.115294, 0.138631, 0.147076]"
COCCCNC(=O)c1snnc1C(C)(C)C,"[-0.135555, -0.26345, 0.067743, -0.19036, 0.031918, -0.400179, 0.546927, -0.53981, -0.173033, 0.168338, -0.184128, -0.114835, 0.108142, 0.228753, -0.37981, -0.384822, -0.383517, 0.100313, 0.077026, 0.076269, 0.049759, 0.044327, 0.092249, 0.088098, 0.088617, 0.070514, 0.29941, 0.115938, 0.104432, 0.111524, 0.113266, 0.116321, 0.114266, 0.115519, 0.110408, 0.109421]"
CC(OC(=O)c1ccncc1F)c1cn(-c2ccccc2)nn1,"[-0.397781, 0.222226, -0.301604, 0.598643, -0.504276, -0.134899, -0.116294, 0.068609, -0.285601, -0.034176, 0.255275, -0.128948, 0.076315, -0.153518, 0.122403, 0.144562, -0.178328, -0.075015, -0.105761, -0.072766, -0.164047, -0.127206, -0.25821, 0.12721, 0.134704, 0.128739, 0.075089, 0.133879, 0.094676, 0.123366, 0.150002, 0.125906, 0.111881, 0.108906, 0.114592, 0.121448]"
s1c2c([n+](C)c1C=C1C=CN(C)C=C1)cccc2,"[0.046081, -0.021219, 0.117037, 0.006094, -0.218985, 0.162655, -0.347047, 0.191839, -0.19433, 0.023815, 0.129937, -0.260344, 0.017732, -0.180982, -0.178976, -0.072548, -0.097493, -0.109649, 0.132238, 0.116773, 0.13009, 0.147252, 0.135866, 0.135649, 0.141638, 0.132902, 0.138774, 0.135092, 0.142335, 0.130172, 0.117084, 0.120905, 0.129615]"
Cc1nn(C)c(Cl)c1COC(=O)C1(c2ccccc2F)CC1,"[-0.380501, 0.204942, -0.389976, 0.15985, -0.245044, 0.083214, -0.034603, -0.179144, 0.08289, -0.280776, 0.561639, -0.533471, -0.004468, -0.060579, -0.10151, -0.125755, -0.065633, -0.232649, 0.248676, -0.160987, -0.223215, -0.234579, 0.124967, 0.134107, 0.125909, 0.118553, 0.117476, 0.141395, 0.087405, 0.084176, 0.117379, 0.108296, 0.109081, 0.139605, 0.128185, 0.124865, 0.126837, 0.123444]"
O=C(CO)N1CCC2(c3ccccc3)CN(c3cccnc3)CC2C1,"[-0.568796, 0.45933, -0.008726, -0.532737, -0.159292, -0.022582, -0.196167, 0.079844, 0.053167, -0.144712, -0.092361, -0.107695, -0.0908, -0.148353, -0.079047, -0.148152, 0.141344, -0.170225, -0.125804, 0.037623, -0.331354, -0.017501, -0.048661, -0.057148, -0.045841, 0.087295, 0.076787, 0.36647, 0.080687, 0.06479, 0.099258, 0.089242, 0.108922, 0.104834, 0.105371, 0.102642, 0.102301, 0.070515, 0.068207, 0.116544, 0.114755, 0.082199, 0.088274, 0.065649, 0.077378, 0.076177, 0.097747, 0.078601]"
Cc1c(C(=O)O)sc2ncn(NCC3CCCO3)c(=O)c12,"[-0.379847, 0.170911, -0.246269, 0.663734, -0.52705, -0.534656, 0.09782, 0.179314, -0.404618, 0.181177, -0.002362, -0.296378, -0.098461, 0.188796, -0.182746, -0.153199, 0.07411, -0.331364, 0.466185, -0.497121, -0.210155, 0.145164, 0.135258, 0.122155, 0.412454, 0.118434, 0.248637, 0.085876, 0.08192, 0.049206, 0.086834, 0.091002, 0.081563, 0.081684, 0.062532, 0.039463]"
O=C1OC[C@H](OC)[C@H](C)/C=C\CC(=O)N[C@@H](C)C(=O)OC[C@H]1C,"[-0.527322, 0.592237, -0.282763, -0.008083, 0.129058, -0.249716, -0.14299, 0.0156, -0.354881, -0.122397, -0.110268, -0.254264, 0.583972, -0.586896, -0.432522, 0.06958, -0.369504, 0.559002, -0.519314, -0.27, 0.03759, -0.087239, -0.342104, 0.082311, 0.090932, 0.050728, 0.10334, 0.085128, 0.088499, 0.06047, 0.110482, 0.105908, 0.115626, 0.100704, 0.099638, 0.107699, 0.130351, 0.307313, 0.066616, 0.127135, 0.127548, 0.128642, 0.05525, 0.073642, 0.101897, 0.112887, 0.120209, 0.120269]"
Fc1c(=O)[nH]c(=O)n(C2OC(=O)c3c2cccc3)c1,"[-0.115147, 0.057002, 0.491093, -0.511496, -0.470003, 0.631013, -0.572286, -0.166567, 0.256774, -0.31977, 0.574619, -0.478213, -0.109285, 0.002837, -0.10937, -0.056787, -0.093456, -0.058374, -0.046859, 0.365224, 0.090293, 0.125317, 0.117761, 0.11805, 0.122309, 0.15532]"
O=c1c(S(=O)C2CCCCC2)c(O)[nH]c2ccccc12,"[-0.493432, 0.411315, -0.39472, 0.522635, -0.611286, -0.059803, -0.161238, -0.110754, -0.122612, -0.123491, -0.139069, 0.50176, -0.488032, -0.392509, 0.224871, -0.208272, -0.060207, -0.119105, -0.07367, -0.118972, 0.082931, 0.073268, 0.07434, 0.067245, 0.066604, 0.059522, 0.059689, 0.069077, 0.067913, 0.079533, 0.086203, 0.425557, 0.339087, 0.125777, 0.110884, 0.112492, 0.11647]"
O=C(OC)c1cc(O)c(O)c(C(=O)C=C(C)C)c1,"[-0.530444, 0.566753, -0.252301, -0.126958, -0.076801, -0.223877, 0.191294, -0.498366, 0.21356, -0.444914, -0.130915, 0.469197, -0.474057, -0.361769, 0.31449, -0.398017, -0.394772, -0.107846, 0.108563, 0.10273, 0.10205, 0.135756, 0.415601, 0.40125, 0.115812, 0.12995, 0.121086, 0.130752, 0.134738, 0.113411, 0.134613, 0.119433]"
CC(C)CC1=NC(c2ccccc2CN(C)CC(C)C)=NC(=O)C1,"[-0.370872, 0.143037, -0.366963, -0.268574, 0.410693, -0.471121, 0.450603, -0.058677, -0.098872, -0.102036, -0.076072, -0.133666, 0.078331, -0.090943, -0.154159, -0.229052, -0.065974, 0.105123, -0.357724, -0.365687, -0.532352, 0.628388, -0.515704, -0.396933, 0.096893, 0.108577, 0.110326, 0.047316, 0.107082, 0.106017, 0.108377, 0.103285, 0.117221, 0.108327, 0.110161, 0.106323, 0.112255, 0.055058, 0.083386, 0.098574, 0.096484, 0.076678, 0.048985, 0.062903, 0.042383, 0.089135, 0.103196, 0.097855, 0.106655, 0.101695, 0.096399, 0.172021, 0.165639]"
Cc1sc2nc(CC(C)N)cn2c1-c1ccco1,"[-0.35083, 0.031393, 0.006908, 0.209613, -0.480646, 0.195994, -0.235894, 0.268751, -0.385677, -0.734473, -0.20958, -0.009025, 0.00943, 0.168977, -0.223604, -0.197573, 0.029301, -0.144261, 0.129466, 0.135409, 0.129742, 0.103475, 0.095648, 0.004443, 0.104829, 0.113454, 0.115174, 0.285698, 0.283381, 0.133894, 0.151464, 0.145893, 0.119224]"
COc1cc2nc(CC(C)(C)N)cc(C)c2cc1OC,"[-0.131894, -0.22675, 0.167034, -0.267268, 0.210023, -0.4159, 0.293799, -0.282106, 0.406284, -0.404349, -0.431552, -0.759323, -0.270784, 0.168046, -0.376894, -0.036696, -0.228843, 0.14819, -0.229158, -0.132643, 0.090045, 0.105099, 0.091536, 0.143337, 0.099696, 0.099049, 0.113313, 0.115545, 0.111329, 0.110782, 0.113232, 0.111172, 0.291226, 0.292171, 0.121577, 0.123848, 0.12604, 0.125882, 0.127248, 0.105481, 0.092386, 0.090787]"
CN(C)c1cc(CCN)nc2cc(Cl)cc(Cl)c12,"[-0.224049, -0.137175, -0.224733, 0.210251, -0.274285, 0.307682, -0.234411, 0.089428, -0.717238, -0.444866, 0.248452, -0.251394, 0.185706, -0.12313, -0.239406, 0.162387, -0.123417, -0.115343, 0.103053, 0.084698, 0.10624, 0.105275, 0.08393, 0.105555, 0.140605, 0.104035, 0.09772, 0.061676, 0.035684, 0.292251, 0.291823, 0.144927, 0.148071]"
COc1ccccc1C(C)(C)C(=O)n1nc(C(F)(F)F)nc1N,"[-0.138357, -0.179254, 0.218428, -0.243527, -0.075317, -0.1346, -0.120403, -0.053152, 0.115212, -0.377335, -0.379338, 0.488116, -0.47431, -0.066595, -0.270961, 0.124104, 0.743229, -0.239826, -0.242925, -0.229404, -0.527778, 0.533934, -0.638736, 0.098326, 0.097609, 0.109532, 0.119094, 0.106522, 0.105886, 0.104223, 0.127823, 0.120139, 0.111948, 0.119596, 0.114072, 0.11506, 0.364779, 0.354185]"
CC1=NC(C)=C(C(=O)N2CCCCC2)C1S(=O)(=O)NC(C)(C)C,"[-0.421245, 0.366465, -0.428113, 0.290863, -0.394268, -0.20086, 0.491667, -0.5492, -0.190871, -0.019021, -0.145081, -0.117423, -0.147906, -0.014879, -0.262383, 1.193598, -0.537242, -0.582716, -0.60036, 0.418842, -0.4087, -0.430451, -0.419876, 0.144386, 0.137653, 0.153616, 0.133803, 0.136396, 0.142799, 0.071854, 0.049946, 0.074095, 0.084465, 0.072711, 0.068147, 0.076655, 0.075463, 0.064885, 0.085981, 0.147151, 0.309962, 0.11937, 0.116983, 0.126868, 0.118197, 0.125304, 0.118187, 0.109909, 0.126391, 0.117984]"
Cn1c(N)nnc1SCc1csc(Br)c1,"[-0.198671, -0.066539, 0.416404, -0.713176, -0.373088, -0.302685, 0.172768, -0.080035, -0.157738, 0.119441, -0.239263, 0.105096, 0.008709, -0.054894, -0.216269, 0.118075, 0.117851, 0.116954, 0.332059, 0.330603, 0.1248, 0.123441, 0.166556, 0.149602]"
O=c1nc2ccccn2c2c(F)c(F)c(F)cc12,"[-0.545519, 0.53957, -0.554946, 0.36949, -0.195404, -0.018685, -0.1651, 0.009992, -0.004019, 0.051374, 0.122266, -0.101275, 0.084137, -0.093177, 0.207047, -0.11541, -0.202277, -0.080748, 0.144618, 0.126812, 0.132269, 0.124225, 0.164761]"
Clc1c(N2C(C(=O)OC)CC(Cl)C2)ncc(C(F)(F)F)c1,"[-0.047896, 0.034773, 0.282485, -0.241269, -0.013586, 0.569345, -0.546319, -0.256581, -0.123377, -0.229592, 0.138639, -0.215888, -0.070511, -0.354401, 0.103872, -0.164506, 0.773124, -0.247884, -0.256341, -0.251265, -0.076567, 0.104353, 0.102374, 0.115098, 0.104661, 0.116553, 0.107618, 0.104078, 0.088974, 0.089588, 0.111972, 0.148475]"
COC1(c2ccccc2)CCN(CC2(O)CCCNC2)CC1,"[-0.125857, -0.298132, 0.260995, 0.014589, -0.124697, -0.100928, -0.110623, -0.096079, -0.140875, -0.236616, -0.011, -0.188666, -0.139776, 0.305041, -0.584065, -0.195351, -0.149128, 0.016493, -0.433083, -0.091748, -0.030949, -0.232896, 0.07589, 0.09791, 0.079181, 0.104962, 0.104073, 0.101703, 0.09964, 0.099255, 0.099419, 0.092116, 0.047106, 0.055466, 0.05679, 0.078674, 0.377195, 0.07449, 0.095443, 0.074754, 0.06886, 0.061262, 0.047745, 0.233502, 0.071111, 0.077997, 0.056505, 0.078483, 0.102105, 0.081715]"
O=C(OC(C)(C)C)N1CCC(n2nnc(C#N)c2)CC1,"[-0.59337, 0.665755, -0.360727, 0.452483, -0.438764, -0.439877, -0.422238, -0.223972, -0.006042, -0.213152, 0.111275, 0.118952, -0.103926, -0.229868, 0.070726, 0.275707, -0.418131, -0.109084, -0.21025, -0.013145, 0.124431, 0.121066, 0.126977, 0.127818, 0.122566, 0.127256, 0.120215, 0.12068, 0.121928, 0.063524, 0.097394, 0.103602, 0.099709, 0.07401, 0.17502, 0.09779, 0.10292, 0.097126, 0.063615]"
COC(=O)CN(C)c1cn2nc(N)nc2cc1C(=O)O,"[-0.129609, -0.248302, 0.603699, -0.552312, -0.183138, -0.101498, -0.238077, 0.103778, -0.100591, 0.198488, -0.50243, 0.546271, -0.680598, -0.617933, 0.27906, -0.201416, -0.117536, 0.680567, -0.566909, -0.537553, 0.106568, 0.118872, 0.108527, 0.117884, 0.120719, 0.117514, 0.098185, 0.121852, 0.135173, 0.35828, 0.366792, 0.157767, 0.437909]"
O=C(O)C1(c2c(F)c(F)c(F)c(F)c2F)CCC1,"[-0.542945, 0.642866, -0.534835, 0.024602, -0.149719, 0.157736, -0.102284, 0.062667, -0.096353, 0.105537, -0.091949, 0.061905, -0.09525, 0.159433, -0.102886, -0.174546, -0.128086, -0.166162, 0.422639, 0.094486, 0.095395, 0.082347, 0.081976, 0.099476, 0.09395]"
[N+]1(C)(C)Cc2c3n(c4c(c3ccc2)CCCC4)CC1,"[0.220674, -0.267174, -0.276158, -0.091195, -0.018681, 0.057457, -0.124429, 0.101718, -0.072769, -0.017325, -0.115749, -0.11465, -0.156157, -0.136856, -0.124202, -0.112934, -0.179953, -0.039751, -0.085144, 0.153685, 0.137271, 0.150146, 0.149446, 0.150779, 0.149827, 0.115747, 0.114211, 0.113464, 0.111483, 0.111595, 0.08609, 0.081082, 0.077534, 0.072115, 0.078438, 0.077517, 0.087794, 0.09207, 0.117366, 0.084803, 0.119159, 0.121658]"
CCC1(c2nc3cc(F)ccc3s2)CCCNC1,"[-0.325457, -0.121674, 0.072098, 0.187395, -0.39014, 0.211016, -0.294652, 0.303539, -0.166068, -0.233962, -0.089382, -0.038953, -0.032716, -0.167084, -0.14564, 0.026908, -0.429184, -0.022786, 0.106581, 0.099349, 0.101409, 0.07509, 0.075612, 0.160569, 0.144229, 0.123824, 0.089764, 0.077704, 0.065198, 0.086032, 0.047534, 0.038772, 0.248446, 0.041406, 0.075224]"
N=C(CS)NC(c1ccccc1)c1ccccc1,"[-0.773955, 0.486389, -0.198602, -0.224044, -0.459362, 0.08372, 0.050886, -0.13638, -0.088971, -0.105686, -0.089419, -0.140154, 0.040578, -0.143713, -0.090525, -0.107892, -0.090471, -0.133726, 0.305482, 0.131561, 0.123605, 0.153191, 0.293139, 0.059109, 0.10232, 0.103803, 0.105144, 0.105306, 0.109793, 0.109902, 0.105146, 0.104125, 0.105819, 0.103883]"
C=C1Nc2nc(CCCO)nn2[C@H](c2ccc(Cl)cc2)[C@H]1C(N)=O,"[-0.477696, 0.272084, -0.40406, 0.409755, -0.575166, 0.353493, -0.197284, -0.143799, 0.122467, -0.57152, -0.400144, 0.009631, 0.067017, 0.042292, -0.109157, -0.157851, 0.156534, -0.146408, -0.15451, -0.114742, -0.219057, 0.622576, -0.699864, -0.559548, 0.152721, 0.161715, 0.324536, 0.102588, 0.100662, 0.084076, 0.084804, 0.038637, 0.038927, 0.37817, 0.084924, 0.124055, 0.13169, 0.128607, 0.116542, 0.113602, 0.353795, 0.354909]"
COC(=O)C1CCCN1C(=O)c1ccc(C2N=CC=N2)s1,"[-0.124408, -0.260844, 0.559405, -0.509955, -0.00195, -0.154352, -0.136662, -0.019995, -0.183025, 0.495786, -0.541662, -0.10821, -0.129095, -0.153197, -0.021976, 0.210364, -0.34657, 0.084266, 0.090135, -0.356398, 0.081913, 0.106397, 0.10077, 0.11253, 0.093614, 0.096024, 0.093694, 0.08968, 0.083809, 0.067948, 0.066515, 0.135673, 0.133752, 0.107487, 0.118595, 0.119945]"
CCCSc1nc(C)cc(C)c1S(C)(=O)=O,"[-0.322178, -0.064692, -0.14297, -0.081459, 0.22108, -0.388, 0.359216, -0.408667, -0.293357, 0.239985, -0.397783, -0.284175, 1.162545, -0.525824, -0.592374, -0.600227, 0.103399, 0.102494, 0.101353, 0.072808, 0.073363, 0.09375, 0.091944, 0.136311, 0.132702, 0.132744, 0.132823, 0.146658, 0.127489, 0.125559, 0.173293, 0.179463, 0.192726]"
CC(C)(N)Cc1coc2c(Br)cccc12,"[-0.404809, 0.393707, -0.4246, -0.760903, -0.217866, -0.004704, -0.004399, -0.168202, 0.150174, 0.01621, -0.099949, -0.144216, -0.098496, -0.118432, -0.031616, 0.113994, 0.117653, 0.111754, 0.111021, 0.100924, 0.114146, 0.29377, 0.292661, 0.093149, 0.096345, 0.128555, 0.122522, 0.109723, 0.111885]"
Cc1cc(C)n2nc(-c3cnn(C)c3C(F)(F)F)c(Cl)c2n1,"[-0.407498, 0.36295, -0.3366, 0.285744, -0.405671, 0.086731, -0.343247, 0.12994, -0.037158, -0.033672, -0.298751, 0.234744, -0.262604, -0.165972, 0.764121, -0.246723, -0.229685, -0.25756, -0.106454, -0.051326, 0.217689, -0.425326, 0.1374, 0.13787, 0.128362, 0.142698, 0.145287, 0.1464, 0.145945, 0.138324, 0.132248, 0.144093, 0.127699]"
C#CCn1c(=O)n(S(=O)(=O)c2ccccc2)c2ccccc12,"[-0.351146, -0.000808, 0.032643, -0.196208, 0.595119, -0.551777, -0.36362, 1.16163, -0.53911, -0.534376, -0.126633, -0.044262, -0.089826, -0.052529, -0.095225, -0.070002, 0.134484, -0.174396, -0.105729, -0.104005, -0.175395, 0.09749, 0.251648, 0.120306, 0.112203, 0.124097, 0.11931, 0.112338, 0.118734, 0.124124, 0.132341, 0.108502, 0.106763, 0.123316]"
O1O[C@@]2(C)O[C@@]3(C)O[C@]1(c1ccc(C)cc1)[C@@H]2CC3,"[-0.220993, -0.216172, 0.45483, -0.440976, -0.402205, 0.51287, -0.447085, -0.388365, 0.367241, -0.017304, -0.099652, -0.159552, 0.16559, -0.376653, -0.16237, -0.119795, -0.222713, -0.102429, -0.26643, 0.147454, 0.142652, 0.139809, 0.136075, 0.134949, 0.138703, 0.114761, 0.111011, 0.1207, 0.117261, 0.118197, 0.110353, 0.108261, 0.121708, 0.087037, 0.087467, 0.103961, 0.101803]"
COc1nc(N)c(NC2OCC(O)C(O)C2O)c(=O)n1C,"[-0.120028, -0.221648, 0.515512, -0.589782, 0.424352, -0.628622, -0.160279, -0.426608, 0.245084, -0.295221, 0.008512, 0.169469, -0.570052, 0.108324, -0.565822, 0.102872, -0.541403, 0.429681, -0.576987, -0.153978, -0.204681, 0.103304, 0.112845, 0.106394, 0.339015, 0.313982, 0.27058, 0.022609, 0.05855, 0.098086, 0.045153, 0.376416, 0.051469, 0.375503, 0.068667, 0.358688, 0.109638, 0.112004, 0.128402]"
O=S(=O)(Oc1cccc2cccnc12)c1ccccc1Cl,"[-0.556895, 1.206017, -0.56158, -0.362997, 0.21833, -0.194345, -0.06931, -0.145157, 0.039433, -0.081669, -0.150974, 0.112183, -0.330488, 0.109063, -0.179165, -0.053502, -0.099238, -0.035484, -0.15338, 0.172938, -0.070455, 0.140528, 0.11119, 0.110641, 0.115372, 0.120077, 0.080605, 0.131569, 0.120228, 0.120516, 0.135948]"
CC(C)n1[nH]c(=O)c2c1NC(=O)CC2C(F)(F)F,"[-0.400471, 0.2011, -0.378893, -0.075246, -0.366716, 0.493597, -0.547309, -0.280447, 0.278246, -0.424096, 0.619038, -0.529023, -0.280064, -0.114185, 0.756152, -0.247102, -0.238192, -0.259495, 0.122728, 0.112183, 0.121512, 0.044677, 0.114741, 0.130104, 0.120475, 0.299202, 0.324747, 0.141842, 0.142196, 0.118701]"
CN(C)CSC(N)=N[C@@H](O)C(Cl)(Cl)Cl,"[-0.229821, -0.095548, -0.22767, -0.016241, -0.193492, 0.447939, -0.648598, -0.565559, 0.306459, -0.548573, 0.238569, -0.131127, -0.130207, -0.105676, 0.081906, 0.102175, 0.107549, 0.104091, 0.080457, 0.103, 0.090496, 0.085219, 0.351536, 0.341953, 0.062308, 0.388856]"
CCO/C(O)=C(/C=C/C(=O)C(=O)O)Sc1ccccc1,"[-0.388881, 0.133639, -0.320097, 0.50643, -0.463443, -0.184565, 0.039428, -0.288747, 0.342868, -0.478687, 0.599801, -0.549487, -0.536338, -0.131825, 0.06429, -0.13098, -0.09799, -0.097201, -0.090457, -0.127549, 0.118446, 0.1232, 0.135545, 0.056857, 0.08319, 0.434309, 0.103903, 0.129883, 0.449289, 0.114863, 0.114669, 0.111694, 0.111651, 0.11229]"
[O-][N+](=O)c1c(C2=[N+]([O-])c3c(cccc3)N3C2=NCCC3)cccc1,"[-0.389776, 0.583162, -0.372019, 0.016708, 0.046025, -0.024527, 0.312649, -0.467316, 0.010508, 0.145397, -0.204155, -0.056184, -0.122257, -0.122469, -0.112512, 0.260364, -0.457262, 0.037852, -0.183744, -0.008542, -0.10796, -0.048818, -0.078955, -0.111072, 0.119806, 0.109744, 0.114598, 0.1262, 0.070018, 0.069844, 0.089211, 0.094106, 0.086827, 0.082398, 0.126708, 0.113205, 0.119132, 0.133106]"
CN1CCC2(CC1)Oc1ccccc1C1CC(c3ccccc3)=NN21,"[-0.233462, -0.183845, -0.010514, -0.249408, 0.363338, -0.265488, -0.01469, -0.304337, 0.233584, -0.212164, -0.080422, -0.136394, -0.120219, -0.072823, 0.099484, -0.236727, 0.171971, 0.029254, -0.134107, -0.097717, -0.102815, -0.095977, -0.120923, -0.264937, -0.13989, 0.097966, 0.097453, 0.075067, 0.074009, 0.046886, 0.103098, 0.104736, 0.101706, 0.10523, 0.047584, 0.074133, 0.130295, 0.102177, 0.103252, 0.108482, 0.064707, 0.109087, 0.108054, 0.103655, 0.105009, 0.103564, 0.10732, 0.105755]"
CCOC(=O)Oc1c(Cl)cc2oc(=O)sc2c1Cl,"[-0.362009, 0.128794, -0.296572, 0.741885, -0.568277, -0.306135, 0.133261, 0.089111, -0.059258, -0.234784, 0.24864, -0.211043, 0.518936, -0.435982, 0.022343, -0.113202, 0.053793, -0.028835, 0.119707, 0.119739, 0.118177, 0.076627, 0.076182, 0.168903]"
CC(C)(C)c1nnc2n1NC(=O)C(CC(=O)O)S2,"[-0.37668, 0.21408, -0.387956, -0.388032, 0.179624, -0.278322, -0.291839, 0.140701, 0.053168, -0.316581, 0.521621, -0.490855, -0.095962, -0.295566, 0.708009, -0.549091, -0.558406, -0.013757, 0.115302, 0.114844, 0.118731, 0.123785, 0.105299, 0.121785, 0.123388, 0.128678, 0.109177, 0.302604, 0.129359, 0.143953, 0.155409, 0.433528]"
Cc1cc2nc(-c3cccnc3)n(C(C)(C)C(=O)O)c2cc1C,"[-0.364643, 0.087616, -0.221799, 0.15084, -0.484848, 0.282798, -0.020941, -0.06519, -0.139745, 0.095806, -0.334667, 0.071026, -0.149961, 0.199628, -0.399709, -0.400686, 0.610611, -0.524773, -0.525809, 0.082763, -0.254073, 0.103412, -0.362608, 0.113941, 0.11349, 0.11841, 0.123433, 0.1202, 0.123028, 0.087311, 0.098518, 0.131882, 0.13159, 0.123369, 0.126181, 0.124654, 0.141599, 0.430048, 0.109723, 0.115138, 0.11402, 0.118418]"
OCc1ccc(C(F)(F)F)nc1Br,"[-0.542002, 0.092083, 0.013545, -0.04924, -0.131671, 0.059921, 0.740196, -0.24982, -0.250425, -0.235032, -0.322077, 0.219727, -0.101952, 0.38044, 0.057351, 0.052496, 0.128608, 0.137852]"
Cc1ccc(C2CN(S(=O)(=O)C3CC3)C3C4CCN(CC4)C23)cc1,"[-0.374015, 0.151335, -0.160978, -0.144045, 0.07566, -0.072986, -0.031676, -0.363325, 1.150646, -0.594122, -0.592455, -0.192022, -0.191009, -0.197359, 0.052276, -0.009651, -0.18437, -0.035332, -0.25688, -0.033245, -0.18618, 0.054801, -0.150612, -0.159939, 0.116454, 0.114699, 0.116272, 0.106659, 0.103136, 0.078886, 0.083854, 0.07748, 0.138016, 0.131816, 0.131063, 0.129277, 0.12671, 0.047331, 0.062732, 0.083544, 0.080728, 0.072521, 0.070476, 0.073182, 0.070233, 0.081686, 0.074041, 0.06276, 0.105531, 0.106397]"
OC1C2=C(CO)CCC2(C)C2C1CC(CO)(C)C2,"[-0.575651, 0.220006, -0.134006, 0.015449, 0.096054, -0.546271, -0.163248, -0.172509, 0.134364, -0.379771, -0.047506, -0.078042, -0.206632, 0.172564, 0.062721, -0.538971, -0.38291, -0.218003, 0.365167, 0.054923, 0.047983, 0.071839, 0.366781, 0.070278, 0.084068, 0.076824, 0.076748, 0.110509, 0.098563, 0.109184, 0.057371, 0.063517, 0.084291, 0.079972, 0.039999, 0.041507, 0.367561, 0.10388, 0.106751, 0.101239, 0.0778, 0.085606]"
CCCn1c(C2(C)CCNCC2)nc2ccccc12,"[-0.326254, -0.103967, -0.022034, -0.109622, 0.26439, 0.128499, -0.382924, -0.203436, 0.014333, -0.450738, 0.022327, -0.210106, -0.487365, 0.143443, -0.162434, -0.125204, -0.110094, -0.188327, 0.082307, 0.103252, 0.102059, 0.107086, 0.077233, 0.075681, 0.07463, 0.081572, 0.108773, 0.114194, 0.119218, 0.085745, 0.079579, 0.068187, 0.058241, 0.241418, 0.059217, 0.065122, 0.078868, 0.086508, 0.121456, 0.102409, 0.102877, 0.11388]"
CC(c1ccc(N2Cc3ccccc3C2=O)cc1)C(O)C(N)=O,"[-0.358738, -0.024762, 0.067712, -0.127672, -0.195011, 0.193442, -0.174462, -0.068775, 0.069522, -0.144019, -0.076408, -0.104986, -0.083005, -0.093551, 0.471629, -0.522736, -0.178236, -0.136278, 0.085154, -0.538163, 0.571873, -0.696687, -0.589166, 0.116819, 0.106229, 0.105303, 0.071369, 0.105012, 0.107612, 0.104379, 0.102495, 0.116181, 0.107924, 0.107406, 0.117236, 0.123905, 0.108727, 0.072059, 0.37631, 0.358336, 0.346021]"
s1c2c(nc1/C(C#N)=C/N1CCN(C(=O)OCC)CC1)cccc2,"[-0.018561, -0.017802, 0.190979, -0.418772, 0.190584, -0.160829, 0.279153, -0.464026, 0.062515, -0.011714, -0.075132, -0.042173, -0.242707, 0.65154, -0.592955, -0.311644, 0.126729, -0.35976, -0.05069, -0.076195, -0.167773, -0.099544, -0.109513, -0.128525, 0.109002, 0.111142, 0.098425, 0.086705, 0.113242, 0.063809, 0.068284, 0.11326, 0.113573, 0.116943, 0.102883, 0.088582, 0.111401, 0.091912, 0.122466, 0.106994, 0.108462, 0.119727]"
O1O[C@@]2(C)O[C@H]3O[C@@H]4OCCC[C@@H]4[C@H]4[C@@]13[C@H]([C@H](C)CC4)CC2,"[-0.172359, -0.212418, 0.471153, -0.446205, -0.356637, 0.292564, -0.353519, 0.330225, -0.341904, 0.083129, -0.164143, -0.148199, -0.104419, -0.051028, 0.1187, -0.08717, 0.057588, -0.362998, -0.158214, -0.147072, -0.140162, -0.261215, 0.144645, 0.136647, 0.139975, 0.048634, 0.02754, 0.036738, 0.064669, 0.076899, 0.072203, 0.087986, 0.071381, 0.074683, 0.076646, 0.074987, 0.039908, 0.107022, 0.102185, 0.106686, 0.074717, 0.06274, 0.075137, 0.078331, 0.081168, 0.083174, 0.105537, 0.104064]"
CCOc1cccc(OC)c1-c1cn[nH]c(=O)c1N,"[-0.376852, 0.118652, -0.250112, 0.239121, -0.275118, -0.03928, -0.281331, 0.240716, -0.194846, -0.126804, -0.156851, -0.048211, 0.006482, -0.255031, -0.210417, 0.435872, -0.583632, 0.139789, -0.60117, 0.121203, 0.121885, 0.11063, 0.055991, 0.07136, 0.122933, 0.110144, 0.120973, 0.098784, 0.108826, 0.096668, 0.104153, 0.321762, 0.326288, 0.327425]"
s1c(-c2[nH]c(=O)ccc2P(=O)(OCC)OCC)ccc1,"[0.098798, -0.080075, 0.282208, -0.344529, 0.564467, -0.596508, -0.268024, 0.030384, -0.36205, 1.197377, -0.752664, -0.431839, 0.150431, -0.361378, -0.43675, 0.144397, -0.363919, -0.119858, -0.105673, -0.185902, 0.323428, 0.144703, 0.116089, 0.066398, 0.063456, 0.105737, 0.115541, 0.117878, 0.068862, 0.061645, 0.112331, 0.121901, 0.109676, 0.132719, 0.12608, 0.154664]"
n1n2c(nc1)-c1c(cccc1)-n1c(c(CC)nc1)C2,"[-0.337293, 0.103699, 0.232484, -0.452445, 0.1472, -0.050171, 0.142055, -0.176653, -0.062202, -0.100829, -0.089678, -0.05156, -0.008776, 0.133407, -0.120442, -0.320569, -0.442196, 0.102188, -0.078135, 0.122634, 0.128726, 0.111213, 0.116728, 0.118325, 0.097273, 0.080667, 0.098181, 0.106248, 0.103243, 0.114798, 0.128751, 0.10313]"
COc1ccc(NC(=O)c2nsc(Cl)c2Cl)cc1OC,"[-0.134589, -0.189754, 0.126083, -0.201453, -0.204116, 0.242134, -0.408438, 0.518134, -0.488263, 0.085573, -0.328358, 0.215465, -0.01031, 0.000981, -0.01043, -0.038946, -0.318054, 0.176835, -0.19483, -0.130113, 0.096607, 0.108854, 0.097669, 0.121784, 0.130295, 0.311633, 0.143187, 0.091327, 0.095061, 0.096033]"
CN1CCN(CC2=NC3C(=N2)C(=O)NC(=O)N3C)CC1,"[-0.231306, -0.171322, -0.052507, -0.056646, -0.186453, -0.125412, 0.406365, -0.424968, 0.162931, 0.11066, -0.346673, 0.543769, -0.485718, -0.498266, 0.63054, -0.563313, -0.191623, -0.205164, -0.0536, -0.054875, 0.099366, 0.070812, 0.097802, 0.054434, 0.070752, 0.06853, 0.081971, 0.074922, 0.108462, 0.094943, 0.360623, 0.105941, 0.124182, 0.116467, 0.065439, 0.057664, 0.059316, 0.081955]"
N=C1Nc2ccc(Cl)cc2[C@@]1(O)c1ccccc1Cl,"[-0.709431, 0.389589, -0.419915, 0.193495, -0.181473, -0.13948, 0.129999, -0.154106, -0.155529, -0.059462, 0.221802, -0.530426, -0.046349, -0.112289, -0.099526, -0.078453, -0.153018, 0.11628, -0.10499, 0.321865, 0.333627, 0.128142, 0.12718, 0.136827, 0.386284, 0.113458, 0.108575, 0.111552, 0.12577]"
CSc1ncc(Sc2ccccc2)c(C(=O)O)n1,"[-0.350077, -0.01671, 0.34719, -0.362066, 0.138974, -0.069109, -0.08919, 0.066185, -0.138638, -0.084051, -0.104213, -0.083251, -0.13841, 0.147637, 0.623472, -0.508546, -0.51876, -0.386156, 0.139187, 0.141077, 0.159389, 0.109382, 0.113816, 0.109022, 0.106103, 0.110568, 0.105826, 0.43135]"
CCCC(=O)Nc1c(Cl)cc(Cl)cc1C(=O)NCC(N)=O,"[-0.325592, -0.059077, -0.276778, 0.589411, -0.557888, -0.456757, 0.137379, 0.082662, -0.058309, -0.212649, 0.17535, -0.112578, -0.173233, -0.077906, 0.544663, -0.527902, -0.405778, -0.119407, 0.618154, -0.715821, -0.584334, 0.095095, 0.104285, 0.102904, 0.060681, 0.074744, 0.128971, 0.095256, 0.308304, 0.150615, 0.140885, 0.308419, 0.113977, 0.118531, 0.360526, 0.353195]"
CCC1CCCCC1Nc1nccn(C(C)C)c1=O,"[-0.328533, -0.102156, -0.022753, -0.151575, -0.123057, -0.113208, -0.183162, 0.138589, -0.402996, 0.265821, -0.39713, -0.029314, -0.08741, -0.093414, 0.215426, -0.389364, -0.387608, 0.385191, -0.567052, 0.09885, 0.097536, 0.100028, 0.066772, 0.068522, 0.057774, 0.069843, 0.067644, 0.065721, 0.060995, 0.067698, 0.063585, 0.079839, 0.080413, 0.04873, 0.288242, 0.100942, 0.109737, 0.069489, 0.124572, 0.111644, 0.120102, 0.123997, 0.110649, 0.12038]"
S=C1N(C(=S)NC2CCCCC2)CCN1C(=O)c1ccccc1,"[-0.476819, 0.34738, -0.17321, 0.390272, -0.516949, -0.328669, 0.163628, -0.182573, -0.12086, -0.128822, -0.119106, -0.184965, -0.01838, -0.028794, -0.181307, 0.517356, -0.477157, -0.041249, -0.118344, -0.085952, -0.095084, -0.085394, -0.11809, 0.302304, 0.062971, 0.081043, 0.082102, 0.073008, 0.070927, 0.067222, 0.067919, 0.071874, 0.074732, 0.086418, 0.082666, 0.096015, 0.091041, 0.091484, 0.093347, 0.119581, 0.109068, 0.108757, 0.109882, 0.120725]"
COc1on(C)c(=O)c1-c1cccc2ccccc12,"[-0.130464, -0.164618, 0.392149, -0.206937, -0.027784, -0.247896, 0.43836, -0.512171, -0.325948, 0.089857, -0.142298, -0.096327, -0.149417, 0.06863, -0.144438, -0.102208, -0.100254, -0.132897, 0.02115, 0.122492, 0.115297, 0.114881, 0.124491, 0.137135, 0.108376, 0.116052, 0.108444, 0.109478, 0.108966, 0.105093, 0.105714, 0.097092]"
NC1CC(NS(=O)(=O)c2cccc3cnccc23)C1,"[-0.720489, 0.235735, -0.250317, 0.199936, -0.573861, 1.163424, -0.563679, -0.59035, -0.15805, -0.053541, -0.087879, -0.095552, 0.019308, 0.071609, -0.338517, 0.089166, -0.188238, 0.1006, -0.268063, 0.28551, 0.282516, 0.009673, 0.103504, 0.090663, 0.052329, 0.315001, 0.129145, 0.117077, 0.119337, 0.09459, 0.092842, 0.120243, 0.10524, 0.091088]"
CN(C)C(=N)Nc1nc2ccc(Cl)cc2s1,"[-0.222677, -0.191284, -0.213185, 0.493223, -0.536288, -0.388121, 0.337031, -0.488974, 0.19111, -0.147912, -0.174283, 0.148009, -0.165936, -0.188573, -0.088428, -0.037637, 0.088385, 0.116852, 0.1165, 0.113897, 0.08898, 0.114022, 0.326716, 0.34258, 0.118625, 0.122998, 0.124372]"
CCOC(=O)C1(Cc2ccccc2)C(=O)Nc2ccccc21,"[-0.361377, 0.120674, -0.278015, 0.576941, -0.499478, -0.117967, -0.18784, 0.107067, -0.149645, -0.093812, -0.109286, -0.096547, -0.14838, 0.539423, -0.521936, -0.41685, 0.199205, -0.206766, -0.079748, -0.125509, -0.096605, -0.032277, 0.116753, 0.116186, 0.115828, 0.06821, 0.068869, 0.101144, 0.105574, 0.106296, 0.101125, 0.101135, 0.10222, 0.111701, 0.334904, 0.122292, 0.101475, 0.101219, 0.103798]"
COc1ccc(Cl)c2c3c(cnc12)C(=O)OCCO3,"[-0.134056, -0.186491, 0.193567, -0.211145, -0.137595, 0.116302, -0.135132, -0.114735, 0.280998, -0.260917, 0.132616, -0.356821, 0.133309, 0.5841, -0.52703, -0.292467, 0.020709, 0.018337, -0.199277, 0.099643, 0.114321, 0.098628, 0.130064, 0.131593, 0.105308, 0.10534, 0.090143, 0.101076, 0.099614]"
o1c2c(nc1NN=C(c1ncccn1)C)cccc2,"[-0.259173, 0.175834, 0.132999, -0.483624, 0.501682, -0.258572, -0.2598, 0.234872, 0.330154, -0.391544, 0.155033, -0.194893, 0.154254, -0.390222, -0.40515, -0.157854, -0.116682, -0.102611, -0.193342, 0.306859, 0.095502, 0.132865, 0.095715, 0.147166, 0.138827, 0.141106, 0.123555, 0.10695, 0.105553, 0.13454]"
CCC(C)=CCCN1C[C@@H](NC(=O)c2c[nH]cnc2=O)[C@@H](C(C)C)C1,"[-0.323489, -0.117573, 0.125567, -0.372977, -0.192764, -0.132676, -0.025559, -0.216316, -0.089596, 0.129894, -0.416721, 0.54475, -0.601817, -0.262119, 0.134828, -0.26625, 0.273291, -0.469691, 0.549099, -0.534665, -0.083465, 0.0995, -0.364381, -0.364002, -0.065526, 0.097996, 0.099531, 0.095902, 0.071724, 0.071436, 0.111291, 0.113266, 0.111933, 0.086802, 0.07084, 0.078823, 0.060874, 0.046549, 0.080293, 0.068589, 0.066513, 0.280648, 0.123229, 0.338352, 0.107406, 0.063832, 0.045514, 0.102778, 0.103664, 0.104731, 0.1023, 0.102531, 0.100813, 0.064548, 0.069952]"
O=C1N[C@@H](CCO)C(=O)/C1=C(/O)CCCC1CCCCC1,"[-0.580058, 0.565103, -0.478468, 0.060111, -0.218521, 0.119363, -0.549421, 0.421794, -0.483712, -0.386319, 0.441567, -0.42901, -0.247254, -0.129035, -0.157884, 0.038566, -0.159385, -0.118945, -0.123547, -0.118791, -0.162686, 0.327113, 0.072004, 0.094179, 0.091702, 0.04511, 0.061312, 0.358459, 0.404126, 0.128356, 0.124704, 0.06926, 0.075982, 0.075022, 0.08025, 0.044191, 0.067104, 0.069652, 0.059637, 0.061562, 0.063761, 0.061933, 0.063231, 0.064605, 0.068325, 0.06495]"
CC[C@H](CC=[N+]1CCOCC1)C1(O)c2ccccc2-c2ccccc21,"[-0.327931, -0.104485, -0.035774, -0.23823, 0.179128, 0.109462, -0.108963, 0.0411, -0.272418, 0.034269, -0.098146, 0.257089, -0.553812, -0.050256, -0.121693, -0.101365, -0.090216, -0.123818, 0.026537, 0.024227, -0.128273, -0.088293, -0.095504, -0.115801, -0.045977, 0.100576, 0.109905, 0.101278, 0.08052, 0.068004, 0.07373, 0.147866, 0.117199, 0.134387, 0.129349, 0.117479, 0.07964, 0.084425, 0.068316, 0.109023, 0.11803, 0.124802, 0.389839, 0.105209, 0.108028, 0.110519, 0.113464, 0.115175, 0.105868, 0.107901, 0.108609]"
S=C1N(C)C(=O)C(=Cc2c3c([nH]c2)cccc3)C(=O)N1C,"[-0.483448, 0.310611, -0.110228, -0.211641, 0.493491, -0.496374, -0.258096, 0.030842, -0.063101, -0.028814, 0.162324, -0.256549, 0.061669, -0.191274, -0.097476, -0.112596, -0.122357, 0.487907, -0.521351, -0.105427, -0.210071, 0.114567, 0.112197, 0.122982, 0.110954, 0.327089, 0.129983, 0.12637, 0.107639, 0.104565, 0.112549, 0.126323, 0.11389, 0.112851]"
Cc1cc(O)c(C2(O)C(=O)Nc3ccccc32)cc1C,"[-0.364992, 0.133278, -0.315874, 0.282744, -0.480654, -0.109249, 0.203571, -0.55436, 0.5149, -0.513465, -0.424043, 0.201316, -0.207773, -0.082212, -0.133247, -0.09925, -0.093473, -0.171942, 0.077026, -0.360175, 0.118258, 0.117766, 0.116998, 0.127726, 0.407691, 0.373501, 0.345636, 0.124517, 0.102788, 0.103918, 0.108464, 0.108135, 0.119744, 0.111895, 0.110837]"
CCOC(=O)c1c(NC(=O)c2ccccc2)n[nH]c1SC,"[-0.364478, 0.121231, -0.278589, 0.604743, -0.547768, -0.319405, 0.342712, -0.418021, 0.545276, -0.522228, -0.046414, -0.101478, -0.090317, -0.090191, -0.090673, -0.116552, -0.314927, -0.127847, 0.142928, -0.055836, -0.346735, 0.114732, 0.117995, 0.116701, 0.070666, 0.066477, 0.295539, 0.116117, 0.106873, 0.107213, 0.10757, 0.113535, 0.322047, 0.135132, 0.151653, 0.132318]"
C#CCN(C)c1c(C#N)cnn1-c1nn2c(c1Cl)CCCC2,"[-0.368223, 0.015443, 0.007754, -0.1287, -0.212593, 0.195065, -0.170545, 0.304113, -0.472844, 0.005191, -0.284473, 0.066318, 0.163887, -0.371188, 0.145234, 0.080843, -0.102086, -0.046252, -0.173233, -0.117226, -0.152077, -0.042514, 0.250881, 0.098638, 0.114303, 0.108881, 0.10233, 0.11362, 0.139698, 0.098469, 0.101039, 0.080032, 0.085178, 0.085167, 0.095286, 0.087645, 0.096939]"
S(c1nc(=O)c2[n+]([O-])c3c(n(C)c-2n1)c(C)ccc3)C,"[-0.033391, 0.38615, -0.536359, 0.548532, -0.515247, -0.144281, 0.369677, -0.34615, 0.010965, 0.085984, -0.034856, -0.213296, 0.326208, -0.504477, 0.086202, -0.374675, -0.117233, -0.088091, -0.129102, -0.346284, 0.1284, 0.120133, 0.127183, 0.127279, 0.129406, 0.123962, 0.120012, 0.12307, 0.132646, 0.142883, 0.141364, 0.153387]"
CC(C)(C)NCC1(OCC2CCOCC2)CCCC1,"[-0.42451, 0.375061, -0.396025, -0.404879, -0.479084, -0.065386, 0.278895, -0.3242, 0.037991, 0.006504, -0.204806, 0.069447, -0.307218, 0.067588, -0.201616, -0.231746, -0.114134, -0.122157, -0.219715, 0.110788, 0.115104, 0.10985, 0.110559, 0.112703, 0.114463, 0.110916, 0.107681, 0.112399, 0.229719, 0.058961, 0.065897, 0.055442, 0.041987, 0.050397, 0.087517, 0.078572, 0.061425, 0.037552, 0.062708, 0.035373, 0.08827, 0.081713, 0.088867, 0.085346, 0.062039, 0.069057, 0.062184, 0.069967, 0.089629, 0.092908]"
S1c2c(cc(OCC)cc2)C(=O)C1=CNCC=C,"[-0.078422, 0.023122, -0.051673, -0.196238, 0.251977, -0.250961, 0.113093, -0.365981, -0.225547, -0.108099, 0.391072, -0.51308, -0.21937, 0.097031, -0.282244, 0.008456, -0.06687, -0.331681, 0.136764, 0.059049, 0.056685, 0.11658, 0.116833, 0.114197, 0.122877, 0.120512, 0.115344, 0.289307, 0.090516, 0.092387, 0.101877, 0.135373, 0.13711]"
S(=O)(=O)(c1ccc(OC)cc1)C(C(=O)NO)Cc1ccccc1,"[1.057031, -0.566676, -0.558013, -0.147866, -0.049378, -0.235989, 0.286811, -0.203736, -0.132801, -0.205453, -0.05977, -0.26462, 0.513236, -0.502339, -0.256992, -0.385737, -0.179369, 0.100198, -0.144882, -0.087428, -0.108902, -0.093647, -0.15462, 0.125156, 0.131259, 0.101581, 0.114846, 0.099732, 0.138702, 0.124722, 0.120334, 0.290457, 0.381542, 0.100802, 0.114737, 0.111957, 0.107138, 0.105174, 0.10477, 0.108032]"
Cc1nc2sccn2c1C1C2=C(COC2=O)Nc2n[nH]c(C)c21,"[-0.369181, 0.180209, -0.49311, 0.208959, 0.046188, -0.245124, 0.01651, -0.037142, -0.01184, 0.063156, -0.25976, 0.213186, -0.022885, -0.301294, 0.543129, -0.516841, -0.332482, 0.250932, -0.379352, -0.161178, 0.207714, -0.38995, -0.199958, 0.120289, 0.126093, 0.114793, 0.169197, 0.129767, 0.072703, 0.112194, 0.112976, 0.325032, 0.312332, 0.128227, 0.131537, 0.134971]"
S=C=NCc1nc(NC(=O)c2ccc(C)cc2)sc1,"[-0.26688, 0.23586, -0.199239, 0.008156, 0.206843, -0.467435, 0.328827, -0.414148, 0.543044, -0.502151, -0.065944, -0.109626, -0.15898, 0.17552, -0.381933, -0.155064, -0.096532, 0.077888, -0.300645, 0.107401, 0.099649, 0.327992, 0.11394, 0.114295, 0.124831, 0.123396, 0.120284, 0.117976, 0.11912, 0.173553]"
O=C1C=C2OC[C@@H]3Cc4c(cc(O)c(O)c4)[C@@]2(C=C1)C3,"[-0.524377, 0.491831, -0.402945, 0.279628, -0.230684, 0.031949, -0.001394, -0.191221, 0.061566, -0.001801, -0.270713, 0.18674, -0.497611, 0.21742, -0.480884, -0.268359, 0.038033, -0.065626, -0.237647, -0.19803, 0.153805, 0.063331, 0.080117, 0.07747, 0.09003, 0.090442, 0.122264, 0.410088, 0.402772, 0.135356, 0.111667, 0.130911, 0.101708, 0.094166]"
COc1ccc(C(C)(CC(=O)O)CC(=O)O)cc1OC,"[-0.128347, -0.198287, 0.147518, -0.200925, -0.154253, 0.039874, 0.214718, -0.405797, -0.346471, 0.716812, -0.564674, -0.549941, -0.342067, 0.711938, -0.564797, -0.544919, -0.275555, 0.142274, -0.189528, -0.135, 0.093461, 0.093743, 0.088684, 0.127844, 0.109044, 0.125114, 0.108311, 0.119928, 0.129238, 0.130331, 0.416489, 0.130194, 0.128467, 0.417099, 0.104734, 0.097674, 0.10972, 0.097351]"
O=c1c(-c2ccccc2)cncn1C(CN1CCCC1)c1ccccc1,"[-0.535993, 0.465755, -0.140746, 0.083467, -0.144845, -0.097074, -0.104278, -0.095587, -0.130179, 0.092051, -0.405867, 0.213675, -0.127705, 0.0558, -0.091736, -0.195817, -0.020605, -0.130784, -0.128628, -0.022062, 0.039211, -0.138091, -0.092426, -0.101001, -0.094389, -0.133233, 0.105629, 0.105338, 0.103484, 0.105232, 0.11405, 0.101313, 0.094874, 0.083094, 0.064165, 0.076836, 0.045969, 0.054115, 0.070468, 0.072028, 0.073129, 0.071306, 0.050224, 0.057515, 0.104083, 0.105479, 0.104521, 0.105815, 0.112414]"
CC(C)(C)OC(=O)NCC1CCN(C(F)(F)F)CC1,"[-0.435585, 0.453263, -0.437151, -0.423041, -0.384414, 0.728753, -0.596444, -0.483977, -0.000645, 0.009136, -0.170755, -0.000641, -0.37444, 0.860224, -0.277338, -0.256034, -0.270275, -0.001177, -0.165398, 0.123474, 0.126874, 0.119107, 0.123181, 0.122995, 0.127334, 0.120085, 0.120552, 0.120829, 0.303132, 0.075181, 0.075734, 0.060468, 0.083555, 0.086049, 0.065245, 0.065471, 0.083749, 0.05916, 0.07968, 0.084084]"
COc1ccc(C2C3=C(N=C4NC=NN24)c2ccccc2CCC3)cc1,"[-0.130864, -0.218298, 0.264295, -0.21536, -0.112351, 0.012128, 0.063849, -0.089551, 0.143689, -0.577127, 0.434753, -0.351187, 0.15309, -0.31773, -0.045995, 0.01071, -0.126697, -0.114593, -0.102567, -0.161516, 0.077102, -0.166648, -0.110788, -0.146347, -0.087361, -0.245706, 0.109947, 0.094937, 0.094508, 0.127148, 0.104633, 0.072408, 0.346314, 0.131196, 0.103551, 0.101312, 0.098322, 0.103469, 0.077665, 0.080759, 0.067552, 0.067656, 0.080807, 0.074412, 0.104448, 0.120026]"
COc1cccc(C(O)C(C(=O)O)C(C)(C)C)c1,"[-0.12966, -0.216552, 0.272107, -0.229522, -0.064026, -0.185218, 0.057562, 0.201923, -0.556081, -0.226535, 0.68641, -0.561757, -0.556663, 0.266094, -0.394537, -0.39238, -0.390145, -0.280116, 0.097793, 0.097245, 0.107964, 0.129898, 0.105465, 0.106787, 0.044857, 0.37987, 0.10843, 0.416061, 0.110695, 0.110183, 0.113319, 0.112689, 0.115174, 0.104832, 0.112447, 0.101553, 0.108221, 0.115611]"
O=c1n(C)c(OC2CCCCC2)nc(CC2(C)OC2C)c1,"[-0.566942, 0.526871, -0.155821, -0.205751, 0.52265, -0.287844, 0.212652, -0.196417, -0.116038, -0.130791, -0.119545, -0.191536, -0.547344, 0.348466, -0.284037, 0.278899, -0.410025, -0.357442, 0.116699, -0.37526, -0.418881, 0.114985, 0.113759, 0.127727, 0.050455, 0.086268, 0.082323, 0.070117, 0.071883, 0.067679, 0.06979, 0.069118, 0.070527, 0.087698, 0.085253, 0.118704, 0.114927, 0.121565, 0.1271, 0.127492, 0.06709, 0.118484, 0.11641, 0.122878, 0.155204]"
OC12C(C(O)C(O)(C)CC1)C(C(C)C)CCC2C,"[-0.573542, 0.292622, -0.11471, 0.14533, -0.535266, 0.316851, -0.600304, -0.400105, -0.212222, -0.219534, -0.019886, 0.097742, -0.363777, -0.364181, -0.165193, -0.142004, -0.010971, -0.356714, 0.374643, 0.074431, 0.027908, 0.357133, 0.379624, 0.117264, 0.124381, 0.117066, 0.077963, 0.089242, 0.087342, 0.083422, 0.055238, 0.035461, 0.102461, 0.105519, 0.096365, 0.10581, 0.102778, 0.093076, 0.059291, 0.074039, 0.067485, 0.070792, 0.046917, 0.096364, 0.101011, 0.102838]"
FC(F)(F)c1c(O)c(NC(=O)C(O)(C)C)ccc1[N+]([O-])=O,"[-0.249471, 0.786121, -0.235344, -0.253062, -0.267823, 0.240711, -0.479617, 0.179158, -0.381697, 0.480328, -0.494744, 0.314215, -0.567794, -0.417838, -0.432135, -0.148201, -0.10738, 0.05326, 0.572297, -0.369434, -0.389517, 0.416007, 0.300337, 0.378826, 0.126666, 0.142978, 0.124638, 0.128427, 0.125056, 0.135677, 0.146402, 0.142953]"
COC(C)C(=O)N(CC1CC1)c1cc(Cl)ccc1C#N,"[-0.126992, -0.250472, 0.122152, -0.396755, 0.475175, -0.502726, -0.22123, -0.037693, -0.028203, -0.239546, -0.2356, 0.197202, -0.212731, 0.186631, -0.111276, -0.160973, -0.074427, -0.039064, 0.283643, -0.438708, 0.08455, 0.103929, 0.083515, 0.058529, 0.126363, 0.127626, 0.117225, 0.083393, 0.076837, 0.084684, 0.105822, 0.112319, 0.110703, 0.113521, 0.152575, 0.136942, 0.133063]"
O=C1OCC[C@@H]1OC(=O)[C@@]12C[C@@H]3C[C@@H](C[C@@](Br)(C3)C1)C2,"[-0.507762, 0.543717, -0.276269, 0.066061, -0.23602, 0.096207, -0.294047, 0.568426, -0.487701, 0.03168, -0.208644, 0.051202, -0.198681, 0.0524, -0.230266, 0.238529, -0.258765, -0.231498, -0.243261, -0.204312, 0.07918, 0.077421, 0.120538, 0.108047, 0.101702, 0.089171, 0.08813, 0.063919, 0.080309, 0.080732, 0.066436, 0.096803, 0.095637, 0.095331, 0.094399, 0.103588, 0.102717, 0.091815, 0.09313]"
CC(=O)c1nc2cccc(F)c2n1-c1ccccc1N,"[-0.464916, 0.488412, -0.439988, 0.179442, -0.439878, 0.172924, -0.178767, -0.075212, -0.242892, 0.232764, -0.146698, -0.033415, -0.058928, 0.029585, -0.120291, -0.143975, -0.067787, -0.224183, 0.240749, -0.652135, 0.158124, 0.154449, 0.147936, 0.128149, 0.11346, 0.146812, 0.12182, 0.106345, 0.102268, 0.122752, 0.310663, 0.332413]"
CSc1nnc(S(C)=O)cc1-c1ccccc1,"[-0.351095, -0.020482, 0.111142, -0.179177, -0.187317, 0.061519, 0.586442, -0.462294, -0.614069, -0.129579, 0.047244, 0.056148, -0.136499, -0.089678, -0.093605, -0.089761, -0.135558, 0.139256, 0.138682, 0.158357, 0.156756, 0.163716, 0.171869, 0.148376, 0.113041, 0.109471, 0.105929, 0.108784, 0.112381]"
Nc1c(Oc2cccnc2)ncnc1Oc1cccc2ccccc12,"[-0.598137, 0.006474, 0.339156, -0.232061, 0.212409, -0.14519, -0.124033, 0.074242, -0.323421, -0.017293, -0.459437, 0.254789, -0.46074, 0.345859, -0.23758, 0.210999, -0.199268, -0.079242, -0.158155, 0.084823, -0.143808, -0.096026, -0.093574, -0.126017, -0.02241, 0.319585, 0.319876, 0.142702, 0.124464, 0.085893, 0.115543, 0.085155, 0.140161, 0.111542, 0.110792, 0.110796, 0.106755, 0.108991, 0.105387]"
CCC(C)NC(=O)c1ccc2c(=O)n(C3CC3)c3n[nH]c(=O)n3c2c1,"[-0.322681, -0.137255, 0.218915, -0.393605, -0.434955, 0.521177, -0.567961, 0.009376, -0.124589, -0.058438, -0.13656, 0.48478, -0.504631, -0.180786, 0.108577, -0.239922, -0.253252, 0.353078, -0.362483, -0.276497, 0.596921, -0.571, -0.217903, 0.220663, -0.209747, 0.104312, 0.098748, 0.101953, 0.077578, 0.073808, 0.062895, 0.116466, 0.116571, 0.111833, 0.293149, 0.127277, 0.125114, 0.083033, 0.127171, 0.132861, 0.127638, 0.124193, 0.340244, 0.133932]"
COc1ccc(NC(=O)C2=C(C)N=C3NC=NN3C2CC(C)C)cc1,"[-0.133932, -0.220878, 0.240053, -0.228955, -0.167862, 0.219481, -0.420214, 0.555614, -0.52947, -0.318416, 0.294251, -0.394364, -0.597506, 0.437342, -0.343241, 0.138647, -0.293933, -0.00297, 0.136212, -0.22435, 0.127176, -0.362995, -0.361479, -0.182277, -0.203999, 0.094893, 0.108076, 0.094892, 0.120348, 0.128245, 0.291112, 0.122625, 0.130519, 0.125704, 0.350302, 0.13411, 0.064641, 0.088931, 0.086379, 0.037883, 0.102602, 0.105026, 0.101507, 0.098662, 0.100119, 0.102662, 0.117734, 0.131095]"
O=C(O)c1noc2c1C(CO)Cc1sncc1-2,"[-0.522184, 0.650272, -0.528266, 0.000414, -0.202359, -0.034523, 0.170551, -0.092947, -0.010612, 0.077597, -0.532787, -0.183317, 0.035987, 0.182552, -0.356677, 0.084102, -0.095615, 0.428448, 0.081135, 0.07288, 0.051914, 0.371105, 0.111771, 0.113723, 0.126836]"
Nc1nc(-c2ccccc2F)c(C2CCCC2)s1,"[-0.65805, 0.389502, -0.499576, 0.137006, -0.062524, -0.100471, -0.125613, -0.067486, -0.231977, 0.257081, -0.151734, -0.100854, 0.036875, -0.161933, -0.115875, -0.112266, -0.156801, -0.059211, 0.351489, 0.349749, 0.118622, 0.107829, 0.106422, 0.139399, 0.066784, 0.076756, 0.071856, 0.063051, 0.064126, 0.062788, 0.061583, 0.068199, 0.075254]"
CC(OC(=O)c1occc1COc1ccccc1)c1ccccn1,"[-0.397317, 0.191542, -0.296982, 0.545704, -0.519221, -0.021258, -0.122728, 0.067481, -0.2481, 0.035955, 0.045375, -0.237631, 0.263239, -0.219546, -0.069534, -0.145595, -0.066619, -0.248569, 0.195233, -0.176611, -0.037654, -0.158105, 0.095896, -0.378123, 0.125368, 0.132245, 0.125923, 0.0684, 0.124051, 0.159384, 0.083434, 0.08248, 0.126084, 0.10146, 0.102639, 0.105965, 0.121723, 0.125906, 0.112898, 0.118703, 0.086504]"
CC1CCCC(C)N1C(=O)COn1nnc2ccccc12,"[-0.398213, 0.172968, -0.178061, -0.116763, -0.173628, 0.179176, -0.390767, -0.218536, 0.459767, -0.56045, -0.09589, -0.15408, 0.141495, -0.124502, -0.226796, 0.100933, -0.125936, -0.098454, -0.071257, -0.129559, 0.046423, 0.113732, 0.11795, 0.122829, 0.039086, 0.079918, 0.09187, 0.059298, 0.074995, 0.064479, 0.081624, 0.063158, 0.11507, 0.117904, 0.106676, 0.138045, 0.08967, 0.129654, 0.110304, 0.112637, 0.133234]"
S(=O)(=O)(N(C)C)c1c2c(ccc1)C(=O)c1c(cccc1)C2=O,"[1.104229, -0.551487, -0.553226, -0.239073, -0.209774, -0.207449, -0.108089, -0.028979, -0.041212, -0.058537, -0.072454, -0.060957, 0.405744, -0.443223, -0.05253, -0.041536, -0.089662, -0.067994, -0.079568, -0.08531, 0.405002, -0.41343, 0.11256, 0.094942, 0.114976, 0.117792, 0.104529, 0.096996, 0.120533, 0.125087, 0.124897, 0.125761, 0.115706, 0.115446, 0.120288]"
C#CCN(CC(=O)Nc1nc(C)cs1)Cc1ccco1,"[-0.384384, 0.02467, -0.017096, -0.169978, -0.190205, 0.559602, -0.48962, -0.419126, 0.324086, -0.479499, 0.293725, -0.383794, -0.332194, 0.0471, -0.114293, 0.201668, -0.253127, -0.202223, 0.010947, -0.170145, 0.24882, 0.103356, 0.08859, 0.107445, 0.117752, 0.333828, 0.12724, 0.125493, 0.12767, 0.166598, 0.100235, 0.089721, 0.152236, 0.140651, 0.114253]"
CC(=O)N=c1oc(-c2cccs2)c(C)n1Cc1ccccc1,"[-0.474194, 0.677693, -0.578258, -0.640857, 0.528353, -0.2107, 0.074877, -0.032012, -0.162832, -0.114129, -0.19413, 0.100375, 0.118912, -0.366829, -0.134661, -0.043573, 0.067934, -0.154776, -0.092396, -0.10102, -0.091409, -0.13118, 0.13104, 0.143851, 0.141663, 0.122978, 0.125405, 0.154833, 0.135952, 0.127482, 0.142235, 0.09732, 0.106423, 0.105268, 0.105134, 0.10339, 0.10796, 0.103879]"
CN1C(=O)NC2c3ccccc3OC1(C)C2C(=O)Nc1ccccc1,"[-0.197039, -0.26717, 0.63238, -0.62062, -0.491579, 0.150766, -0.080288, -0.115325, -0.131666, -0.079048, -0.209377, 0.239489, -0.301341, 0.416778, -0.444169, -0.280377, 0.56136, -0.491591, -0.41795, 0.247279, -0.212093, -0.077839, -0.128021, -0.075367, -0.197705, 0.103608, 0.101342, 0.127513, 0.317338, 0.083577, 0.108044, 0.100703, 0.101434, 0.128572, 0.142679, 0.136212, 0.137408, 0.123244, 0.297213, 0.119647, 0.10455, 0.104824, 0.105274, 0.127328]"
[O-][N+](=O)CC(c1ccc(C)cc1)c1c(=O)[nH]c(N)nc1N,"[-0.406145, 0.636191, -0.421287, -0.171854, 0.012076, 0.043759, -0.154182, -0.165443, 0.155224, -0.380642, -0.164026, -0.131837, -0.345469, 0.527409, -0.610682, -0.478313, 0.627828, -0.690484, -0.638964, 0.464639, -0.622864, 0.121751, 0.147134, 0.07091, 0.110668, 0.112312, 0.120009, 0.120232, 0.119321, 0.115712, 0.10777, 0.355368, 0.371744, 0.361862, 0.354166, 0.326107]"
COC(=O)c1csc(NC(=O)CNC(=O)Cc2ccccc2)c1C,"[-0.127205, -0.255765, 0.583597, -0.520537, -0.134291, -0.201466, 0.095203, 0.084133, -0.389737, 0.548528, -0.493647, -0.111747, -0.414359, 0.584258, -0.571097, -0.309222, 0.128928, -0.153101, -0.091763, -0.1116, -0.093636, -0.15838, 0.033733, -0.34506, 0.109938, 0.100595, 0.100699, 0.16012, 0.317444, 0.103456, 0.104011, 0.296408, 0.124008, 0.117565, 0.110339, 0.102903, 0.103486, 0.100972, 0.107856, 0.108837, 0.127331, 0.128264]"
Nc1nc(-c2cccs2)nc2c1c(=O)oc1ccccc21,"[-0.616489, 0.509644, -0.513716, 0.418334, -0.085297, -0.10943, -0.11921, -0.164985, 0.094399, -0.455121, 0.288687, -0.334674, 0.592729, -0.54045, -0.255202, 0.255331, -0.209461, -0.048166, -0.126486, -0.072964, -0.099245, 0.347059, 0.35248, 0.132589, 0.130442, 0.155032, 0.142148, 0.108259, 0.113372, 0.11039]"
O=C(N(C)C)C1=C(c2ccccc2)c2c(cccc2)C1=O,"[-0.556855, 0.490196, -0.070155, -0.228925, -0.220249, -0.234122, 0.072885, 0.06292, -0.11787, -0.091956, -0.091678, -0.099086, -0.132126, 0.026358, -0.088731, -0.071833, -0.099634, -0.077437, -0.119882, 0.427514, -0.429139, 0.117622, 0.109138, 0.097862, 0.101573, 0.119256, 0.103262, 0.116891, 0.109452, 0.106581, 0.109458, 0.110106, 0.118583, 0.107521, 0.111608, 0.110892]"
OC(CC1CCCCCN1CCC1OCCO1)c1cccs1,"[-0.562477, 0.239509, -0.246581, 0.114057, -0.1688, -0.114363, -0.125085, -0.140797, -0.011944, -0.237966, -0.026003, -0.268086, 0.366978, -0.347897, 0.039092, 0.03854, -0.337867, -0.057542, -0.159799, -0.110536, -0.198087, 0.055447, 0.367972, 0.037708, 0.089309, 0.091742, 0.033154, 0.080207, 0.067038, 0.066432, 0.060858, 0.061273, 0.059471, 0.064357, 0.0631, 0.052255, 0.065794, 0.048995, 0.064609, 0.098309, 0.097538, 0.031336, 0.069718, 0.057918, 0.055367, 0.070771, 0.13019, 0.123302, 0.151484]"
CN1CCCC(CN)(c2ccccc2Br)C1,"[-0.220502, -0.175812, -0.027363, -0.153976, -0.170089, 0.064408, 0.023086, -0.659906, 0.019707, -0.131947, -0.099868, -0.088468, -0.142905, 0.066191, -0.113306, -0.081177, 0.070052, 0.09061, 0.092664, 0.064367, 0.057318, 0.068216, 0.07793, 0.085523, 0.069723, 0.05455, 0.039573, 0.277311, 0.2844, 0.110475, 0.10723, 0.112036, 0.116418, 0.057529, 0.056002]"
N=C(N)Nc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CO,"[-0.811219, 0.666263, -0.734883, -0.475113, 0.164275, -0.165736, -0.050135, 0.652076, -0.563471, -0.538761, -0.099485, -0.148809, 0.103765, -0.269529, 0.539853, -0.541745, -0.255181, -0.181267, 0.154389, 0.028103, -0.484318, 0.026754, -0.519052, 0.311678, 0.31749, 0.336864, 0.266985, 0.131123, 0.423586, 0.121728, 0.12289, 0.129531, 0.127077, 0.098049, 0.095368, 0.06588, 0.0764, 0.385025, 0.052812, 0.086419, 0.35432]"
COc1ccc(-c2[nH]c3ncnc(N)c3c2C#N)cc1,"[-0.134643, -0.207977, 0.271361, -0.235612, -0.095178, -0.013278, 0.171291, -0.320198, 0.358276, -0.495598, 0.277204, -0.513226, 0.469256, -0.637261, -0.218219, -0.110829, 0.296144, -0.469567, -0.092033, -0.207589, 0.099416, 0.113728, 0.098634, 0.124868, 0.114986, 0.335701, 0.077445, 0.347864, 0.343824, 0.11319, 0.138023]"
Cc1nn(C)c(Oc2ccccc2)c1CCNC(=O)c1ccccc1,"[-0.373063, 0.198288, -0.415961, 0.109223, -0.233336, 0.205131, -0.234184, 0.260301, -0.17929, -0.068588, -0.130445, -0.073159, -0.219502, -0.188071, -0.142167, 0.039195, -0.41806, 0.528963, -0.545853, -0.034516, -0.119147, -0.089522, -0.102814, -0.093452, -0.128132, 0.121055, 0.131083, 0.121894, 0.124625, 0.114466, 0.128252, 0.136391, 0.107443, 0.103435, 0.103915, 0.12645, 0.075027, 0.090301, 0.080669, 0.064524, 0.292992, 0.095151, 0.105569, 0.104894, 0.106849, 0.113178]"
O=C1c2c(cccc2)CCC1C(O)c1nccnc1,"[-0.469777, 0.429016, -0.102457, 0.11481, -0.166698, -0.060963, -0.111336, -0.079528, -0.169886, -0.145189, -0.161623, 0.174168, -0.548577, 0.141753, -0.314737, 0.049396, 0.037618, -0.282063, 0.021298, 0.112842, 0.106629, 0.107566, 0.110167, 0.094391, 0.096096, 0.084783, 0.080866, 0.112001, 0.069652, 0.359178, 0.101074, 0.099066, 0.110464]"
CC1=C(O)C(=O)c2c(C(=O)O)c(O)cc(C(C)C)c2C1=O,"[-0.333333, -0.109699, 0.167935, -0.425196, 0.359572, -0.387864, -0.016708, -0.221971, 0.664312, -0.528039, -0.551048, 0.350543, -0.477345, -0.256495, 0.124827, 0.079056, -0.35627, -0.365815, -0.139064, 0.400829, -0.432834, 0.131586, 0.109982, 0.133667, 0.396528, 0.440465, 0.390884, 0.140559, 0.067055, 0.108882, 0.109438, 0.102997, 0.106069, 0.112711, 0.103785]"
O=C(O)C(COP(=O)(O)O)OP(=O)(O)O,"[-0.57381, 0.633489, -0.518898, 0.062963, 0.053536, -0.447123, 1.535809, -0.845713, -0.698383, -0.690479, -0.458627, 1.54055, -0.851193, -0.690176, -0.68576, 0.450105, 0.108522, 0.112677, 0.101022, 0.45992, 0.463159, 0.466837, 0.471573]"
CN1CCC2(CCC1=O)CN(C(=O)c1cccn1C1CC1)CCN2C,"[-0.227292, -0.144612, -0.007567, -0.224821, 0.188388, -0.183192, -0.242056, 0.516201, -0.580812, -0.110989, -0.149931, 0.450123, -0.535642, -0.017366, -0.222479, -0.210176, -0.105282, 0.023034, 0.075804, -0.242069, -0.25126, -0.062987, -0.057627, -0.218674, -0.228421, 0.116023, 0.101469, 0.098023, 0.059433, 0.076322, 0.097631, 0.094326, 0.089065, 0.084589, 0.109382, 0.115374, 0.082115, 0.099879, 0.129068, 0.128014, 0.121189, 0.073618, 0.133601, 0.12019, 0.125582, 0.118154, 0.07638, 0.085455, 0.067561, 0.085343, 0.105082, 0.101208, 0.075627]"
CCCc1csc2c1CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21,"[-0.330471, -0.066638, -0.150986, 0.058032, -0.277828, 0.018958, -0.047278, -0.046654, 0.014061, -0.462998, 0.14231, -0.179766, -0.153081, 0.053536, -0.268658, 0.21107, -0.480967, 0.184766, -0.498592, -0.279632, 0.021651, -0.05697, 0.098719, 0.099098, 0.098668, 0.066092, 0.062381, 0.075112, 0.083074, 0.151522, 0.061443, 0.057611, 0.247393, 0.030202, 0.084247, 0.082786, 0.085145, 0.077337, 0.131193, 0.393677, 0.40779, 0.120758, 0.081887]"
Cc1ncc(C(O)c2cccc(Cl)c2)n1Cc1ccccc1,"[-0.413297, 0.335836, -0.46694, -0.104175, -0.009268, 0.169051, -0.537018, 0.044471, -0.144979, -0.058073, -0.165523, 0.167183, -0.13932, -0.203956, -0.076987, -0.059286, 0.074235, -0.144721, -0.088903, -0.105436, -0.093144, -0.150325, 0.13298, 0.148565, 0.128713, 0.120859, 0.068665, 0.378339, 0.10613, 0.112245, 0.127584, 0.130778, 0.094097, 0.089983, 0.106623, 0.106747, 0.105254, 0.105886, 0.107126]"
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN(C)[C@H](CO)C(N)=O)S[C@H]12,"[-0.421234, 0.30641, -0.574369, -0.241028, 0.524969, -0.446913, -0.233991, -0.047356, 0.627154, -0.555574, -0.513464, 0.043341, -0.077357, -0.160157, -0.233726, -0.073757, 0.078664, -0.528727, 0.586339, -0.681281, -0.594112, -0.052779, 0.081863, 0.128192, 0.123902, 0.12141, 0.053884, 0.384649, 0.129732, 0.427279, 0.098042, 0.081385, 0.094296, 0.086083, 0.108814, 0.103692, 0.053055, 0.08118, 0.35146, 0.312715, 0.351071, 0.096247]"
CC(=O)OC1N=C(c2ccccc2)c2cc(C)ccc2NC1=O,"[-0.497856, 0.699722, -0.545291, -0.324915, 0.194405, -0.397427, 0.232566, 0.026006, -0.121408, -0.094613, -0.09462, -0.096354, -0.114468, -0.078814, -0.159605, 0.148368, -0.372186, -0.128525, -0.191316, 0.200045, -0.422299, 0.510392, -0.515159, 0.165971, 0.159305, 0.154806, 0.077564, 0.107495, 0.107249, 0.106286, 0.108206, 0.113255, 0.11135, 0.121469, 0.118391, 0.120083, 0.115797, 0.126357, 0.329767]"
Ic1c(/C=C2\SC(=S)NC2=O)cccc1,"[-0.086764, 0.014012, 0.068011, -0.077586, -0.110028, 0.034104, 0.238881, -0.344406, -0.36652, 0.556182, -0.487216, -0.117377, -0.089174, -0.077234, -0.11517, 0.138978, 0.349496, 0.119067, 0.11418, 0.116756, 0.121807]"
C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@@H](NC(C)=O)[C@@H](O)CC,"[-0.317973, -0.058622, -0.173573, -0.004542, -0.197528, 0.012903, 0.627234, -0.519977, -0.543599, -0.441156, 0.088261, 0.035577, -0.459993, 0.630053, -0.477243, -0.617331, 0.193009, -0.566428, -0.153014, -0.315364, 0.107178, 0.113488, 0.111848, 0.083443, 0.093196, 0.066041, 0.0947, 0.09023, 0.075643, 0.420254, 0.251591, 0.055362, 0.07419, 0.29925, 0.146119, 0.153031, 0.142512, 0.04827, 0.372942, 0.076709, 0.081351, 0.100434, 0.102519, 0.099005]"
COc1ccc2c(c1)NC1(C=C(C)OC(N)=C1C(N)=O)O2,"[-0.127972, -0.224199, 0.243548, -0.272066, -0.196275, 0.15746, 0.159319, -0.309233, -0.470918, 0.458748, -0.399292, 0.332921, -0.412898, -0.239328, 0.46907, -0.691078, -0.467861, 0.66266, -0.708037, -0.572425, -0.315612, 0.092257, 0.104237, 0.091336, 0.1129, 0.129729, 0.146295, 0.294808, 0.159497, 0.136528, 0.136183, 0.137059, 0.354952, 0.340396, 0.344144, 0.343147]"
COC(=O)CN1C[C@@H](CO)O[C@H](OC)[C@H](O)C1,"[-0.124481, -0.261972, 0.603734, -0.536356, -0.182783, -0.174957, -0.09926, 0.137975, 0.054177, -0.527918, -0.365192, 0.27711, -0.294811, -0.124708, 0.142979, -0.557608, -0.10954, 0.10353, 0.109332, 0.103213, 0.090609, 0.111469, 0.059277, 0.081386, 0.061318, 0.05047, 0.080733, 0.3677, 0.038709, 0.087437, 0.087132, 0.106417, 0.070803, 0.373512, 0.067925, 0.092636]"
O=C1N(C(C)C)C(=O)C(=O)N1CC(=O)N1c2c(cccc2)CC1C,"[-0.488383, 0.59594, -0.271633, 0.247908, -0.396139, -0.393822, 0.417985, -0.419453, 0.417521, -0.414568, -0.260055, -0.134355, 0.496881, -0.512352, -0.211353, 0.14863, 0.032004, -0.149278, -0.12086, -0.093121, -0.18434, -0.212717, 0.184886, -0.399567, 0.062011, 0.124645, 0.117224, 0.12188, 0.125223, 0.121804, 0.118886, 0.116268, 0.126577, 0.11604, 0.103214, 0.107442, 0.124555, 0.108085, 0.104182, 0.053766, 0.127394, 0.114743, 0.126301]"
O=S(=O)(O)C1(O)CCC(C2CCCCC2)CC1,"[-0.589452, 1.21731, -0.593569, -0.613818, 0.212594, -0.549592, -0.222092, -0.148776, -0.013113, 0.005443, -0.157675, -0.119587, -0.124692, -0.114495, -0.156644, -0.146166, -0.223861, 0.463472, 0.384454, 0.104056, 0.104191, 0.09476, 0.071192, 0.057001, 0.04638, 0.066861, 0.069248, 0.061245, 0.060741, 0.064948, 0.062292, 0.064733, 0.063752, 0.063774, 0.065141, 0.067978, 0.092514, 0.106128, 0.103324]"
Cc1noc(C)c1S(=O)(=O)N(C)C(C#N)CC(C)C,"[-0.389285, 0.289019, -0.273247, -0.064853, 0.351637, -0.426845, -0.374381, 1.153386, -0.552386, -0.552293, -0.303278, -0.205228, 0.092051, 0.27031, -0.432964, -0.221505, 0.126676, -0.365014, -0.362828, 0.138647, 0.147575, 0.148631, 0.158165, 0.157602, 0.158629, 0.10536, 0.126032, 0.116858, 0.103707, 0.098043, 0.09646, 0.043161, 0.103429, 0.109715, 0.110475, 0.10826, 0.107637, 0.102641]"
O=C(NN=Cc1cc(OC)c(O)cc1)c1nc(C)cc(C)n1,"[-0.500543, 0.449241, -0.2587, -0.144308, 0.015107, 0.045988, -0.25998, 0.123169, -0.212539, -0.128363, 0.227757, -0.473366, -0.204981, -0.122424, 0.273707, -0.436598, 0.376579, -0.412449, -0.301529, 0.37384, -0.416076, -0.409173, 0.269022, 0.091847, 0.121094, 0.099511, 0.100297, 0.111348, 0.392422, 0.13888, 0.108737, 0.131725, 0.137635, 0.137883, 0.142376, 0.138166, 0.137926, 0.136773]"
C=C(C)CN(c1ccc(C(C)=O)cc1)S(C)(=O)=O,"[-0.402008, 0.181273, -0.373511, -0.058448, -0.341012, 0.217374, -0.181771, -0.091766, -0.06755, 0.511649, -0.472916, -0.497007, -0.068431, -0.188449, 1.217976, -0.52744, -0.572774, -0.579593, 0.139669, 0.138708, 0.120151, 0.117041, 0.109715, 0.095126, 0.091831, 0.125926, 0.111242, 0.141607, 0.144467, 0.149686, 0.111853, 0.132637, 0.184978, 0.184563, 0.195205]"
CC(C)C(CN(C)C)n1cnnc1SCC(=O)O,"[-0.370423, 0.077614, -0.367621, 0.05751, -0.091436, -0.12685, -0.23035, -0.225982, -0.061438, 0.08166, -0.253973, -0.282027, 0.173409, -0.001632, -0.31089, 0.688207, -0.548293, -0.530221, 0.104015, 0.12193, 0.108944, 0.064075, 0.108181, 0.108613, 0.117493, 0.063348, 0.064165, 0.081197, 0.099518, 0.07988, 0.102535, 0.10566, 0.080394, 0.095036, 0.132764, 0.157504, 0.166381, 0.361103]"
Clc1cc(N2C(=O)OC(=C(C)C)C2=O)ccc1,"[-0.130619, 0.175942, -0.247686, 0.233076, -0.266812, 0.670152, -0.506959, -0.264677, -0.027506, 0.212388, -0.393514, -0.377952, 0.470761, -0.460483, -0.189233, -0.051775, -0.173077, 0.146597, 0.134075, 0.137646, 0.12881, 0.130711, 0.131325, 0.13924, 0.132477, 0.117166, 0.129926]"
COC(=O)[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2[N+](=C(C)C)C1,"[-0.129702, -0.240597, 0.593376, -0.519347, -0.135791, -0.191647, -0.040522, 0.05015, -0.179177, -0.095551, -0.199997, 0.176238, -0.294179, -0.060199, -0.030811, -0.105977, -0.20083, 0.090695, -0.025605, 0.45087, -0.451629, -0.450143, -0.074233, 0.109812, 0.110677, 0.118278, 0.110528, 0.0995, 0.109426, 0.084545, 0.109143, 0.105119, 0.126727, 0.330877, 0.122218, 0.108515, 0.09628, 0.085321, 0.163173, 0.170063, 0.175284, 0.179664, 0.16106, 0.16462, 0.10435, 0.119427]"
CCC(C(=O)Nc1ccnn1C)n1nc(C(F)(F)F)c2c1CCC2,"[-0.332407, -0.115164, -0.016416, 0.521305, -0.48048, -0.44014, 0.247623, -0.321789, -0.002258, -0.343258, 0.118938, -0.242149, 0.089184, -0.313569, -0.097976, 0.766986, -0.242118, -0.256844, -0.246845, -0.047707, 0.070096, -0.178926, -0.102373, -0.142554, 0.107373, 0.100033, 0.114918, 0.089293, 0.093089, 0.114405, 0.303774, 0.158388, 0.122144, 0.121015, 0.110659, 0.143843, 0.099423, 0.092035, 0.082924, 0.076723, 0.088196, 0.090605]"
Cc1c(C(=O)N2CC(C)OC(C)C2)c(C(F)(F)F)nn1C(C)C,"[-0.383738, 0.177661, -0.209457, 0.500754, -0.54813, -0.177543, -0.096251, 0.229021, -0.396824, -0.341461, 0.234334, -0.397908, -0.106936, -0.074971, 0.755996, -0.252946, -0.230923, -0.241004, -0.306038, 0.096515, 0.198575, -0.394397, -0.391879, 0.143092, 0.130931, 0.13811, 0.100174, 0.086734, 0.030261, 0.119797, 0.121746, 0.116884, 0.030936, 0.123517, 0.117375, 0.118473, 0.082425, 0.091064, 0.072949, 0.128715, 0.115214, 0.122069, 0.122984, 0.127785, 0.116316]"
S1(=O)(=O)CC2N(c3c(OC)cccc3)C(=S)NC2C1,"[1.141085, -0.583478, -0.583453, -0.358785, 0.085021, -0.173746, 0.07216, 0.19723, -0.202573, -0.12645, -0.227864, -0.068244, -0.125273, -0.150901, 0.377803, -0.522046, -0.413953, 0.138104, -0.359484, 0.16157, 0.163661, 0.073373, 0.108363, 0.095959, 0.099943, 0.123723, 0.109875, 0.108244, 0.125085, 0.324364, 0.070954, 0.157994, 0.16174]"
CC1=CCN(C(=O)Cc2cccs2)C1C(=O)O,"[-0.367597, 0.115846, -0.198984, -0.006079, -0.214438, 0.540817, -0.558131, -0.281451, 0.050075, -0.178395, -0.111002, -0.200139, 0.030063, -0.035853, 0.639905, -0.52732, -0.54621, 0.118638, 0.125849, 0.126069, 0.13485, 0.073342, 0.078094, 0.129268, 0.131605, 0.132344, 0.123307, 0.14904, 0.101357, 0.425129]"
COC(=O)[C@@]12C[C@H]3CC[C@@H](C1)C[C@](C(=O)O)(C3)C2,"[-0.128267, -0.250519, 0.559475, -0.522105, 0.026652, -0.207958, 0.060729, -0.152375, -0.152118, 0.056351, -0.19271, -0.209534, 0.028821, 0.645465, -0.556622, -0.553732, -0.19204, -0.216377, 0.101696, 0.101938, 0.109934, 0.080315, 0.083843, 0.050111, 0.065542, 0.065804, 0.065168, 0.065477, 0.051304, 0.086456, 0.082022, 0.080925, 0.081815, 0.423978, 0.088807, 0.08325, 0.09562, 0.092858]"
Cc1cc(Nc2ccc(Br)cc2)n2cnnc2n1,"[-0.407913, 0.387698, -0.395422, 0.379338, -0.396916, 0.227907, -0.15701, -0.121815, 0.101816, -0.132988, -0.119854, -0.169835, -0.129199, 0.046858, -0.225797, -0.347304, 0.410859, -0.471634, 0.135903, 0.136855, 0.137528, 0.150539, 0.313105, 0.127705, 0.130562, 0.129013, 0.130827, 0.129172]"
S1c2c(cccc2)N(C)/C1=C1\SC(SC)=[N+](CC)C1=O,"[0.105931, -0.033022, 0.121912, -0.176452, -0.06799, -0.085709, -0.104853, 0.027462, -0.219021, 0.152086, -0.262605, 0.10868, 0.074925, 0.131179, -0.366243, -0.068511, 0.034409, -0.356814, 0.459246, -0.466574, 0.131102, 0.120534, 0.119428, 0.1319, 0.133782, 0.133892, 0.142804, 0.186839, 0.157259, 0.159353, 0.109681, 0.090591, 0.127266, 0.136132, 0.111402]"
SP(=O)(CO)CNC(=O)OCc1ccccc1,"[-0.318168, 0.850982, -0.698253, -0.131729, -0.484171, -0.196917, -0.417839, 0.713278, -0.605641, -0.326676, 0.035952, 0.063626, -0.142896, -0.091024, -0.103023, -0.094731, -0.143208, 0.204136, 0.115567, 0.109876, 0.384004, 0.136738, 0.124849, 0.322972, 0.083606, 0.074344, 0.111363, 0.103781, 0.104991, 0.104254, 0.109956]"
n1c(N)nc(C)c(C23CC4CC(C2)CC(C3)C4)c1N,"[-0.608925, 0.609434, -0.705449, -0.580413, 0.339658, -0.401848, -0.267535, 0.160755, -0.208098, 0.042501, -0.190623, 0.044491, -0.215524, -0.193035, 0.049491, -0.220647, -0.195485, 0.457969, -0.659981, 0.35141, 0.345694, 0.125763, 0.121413, 0.132968, 0.07781, 0.070361, 0.047532, 0.068718, 0.071402, 0.046047, 0.077156, 0.07848, 0.073147, 0.069872, 0.043214, 0.077182, 0.074838, 0.06919, 0.070111, 0.317947, 0.333006]"
CC1CNCC(c2cc3cc(Br)ccc3o2)O1,"[-0.399096, 0.236154, -0.054343, -0.429916, -0.065762, 0.119282, 0.188725, -0.298567, 0.035267, -0.176722, 0.098379, -0.151583, -0.145126, -0.174451, 0.199361, -0.213454, -0.32869, 0.119109, 0.121121, 0.115624, 0.03336, 0.06096, 0.068633, 0.253845, 0.095761, 0.068687, 0.05855, 0.164686, 0.134593, 0.125705, 0.139907]"
Cc1cc(C)c(C2(CCCN)OCCO2)c(C)c1,"[-0.373902, 0.164934, -0.256061, 0.145826, -0.373186, -0.17487, 0.430531, -0.249318, -0.153218, 0.073195, -0.714009, -0.323074, 0.041229, 0.034127, -0.319321, 0.146726, -0.374706, -0.257251, 0.116873, 0.11766, 0.117496, 0.111436, 0.11676, 0.113564, 0.106707, 0.092598, 0.097105, 0.07588, 0.071381, 0.053168, 0.055957, 0.285231, 0.279131, 0.07115, 0.059982, 0.077623, 0.060894, 0.115384, 0.10803, 0.116481, 0.111862]"
NCc1cccc(-c2csc(C3CC=CC3)n2)c1,"[-0.687521, 0.038319, 0.08215, -0.165138, -0.088102, -0.13277, 0.049125, 0.175027, -0.272729, 0.041179, 0.176787, -0.008027, -0.143452, -0.122173, -0.123466, -0.145295, -0.389559, -0.175208, 0.275783, 0.289968, 0.064233, 0.042728, 0.103974, 0.102948, 0.102857, 0.165397, 0.087681, 0.07987, 0.088297, 0.106331, 0.108951, 0.080069, 0.088939, 0.102826]"
Cn1nc2c(Br)cccc2c1CC(O)CN,"[-0.24587, 0.20036, -0.389598, 0.104297, 0.05432, -0.123573, -0.144759, -0.105426, -0.116325, -0.071545, 0.073426, -0.264943, 0.239324, -0.566869, 0.006157, -0.686308, 0.141852, 0.121426, 0.125725, 0.124773, 0.108493, 0.107815, 0.10705, 0.110334, 0.03245, 0.380207, 0.050757, 0.065514, 0.275985, 0.284953]"
O1CC[N+](CCC[N+]2(C)CC3C4C=CC(C3C2)CC4)(C)CC1,"[-0.259226, 0.024185, -0.112364, 0.188976, -0.067442, -0.179957, -0.063174, 0.178676, -0.274624, -0.105194, -0.038531, 0.015119, -0.147963, -0.137916, 0.026331, -0.044214, -0.099564, -0.155651, -0.154795, -0.275414, -0.113841, 0.026991, 0.075728, 0.118594, 0.121372, 0.126306, 0.115982, 0.117959, 0.096006, 0.10018, 0.110094, 0.117707, 0.151276, 0.152366, 0.144139, 0.114916, 0.126012, 0.066897, 0.076621, 0.112632, 0.115592, 0.07595, 0.058209, 0.119026, 0.12237, 0.09395, 0.074193, 0.080221, 0.086813, 0.150794, 0.144563, 0.157221, 0.12731, 0.12543, 0.073501, 0.11966]"
COc1cc(OC)cc(OC(C)(C)CC(C)N)c1,"[-0.128248, -0.212503, 0.302507, -0.378029, 0.303861, -0.213139, -0.131661, -0.392572, 0.331896, -0.339973, 0.401335, -0.43609, -0.431386, -0.268454, 0.26173, -0.386852, -0.728798, -0.390436, 0.0949, 0.095812, 0.107288, 0.149062, 0.096517, 0.097875, 0.108243, 0.130919, 0.120593, 0.123761, 0.12477, 0.121833, 0.125728, 0.11446, 0.09058, 0.094459, 0.010244, 0.112739, 0.108649, 0.109511, 0.284314, 0.281314, 0.133242]"
O=S(=O)(n1nnc2ccccc12)n1nnc2ccccc12,"[-0.470699, 1.190591, -0.468736, -0.152802, -0.058072, -0.199353, 0.107673, -0.125365, -0.098333, -0.059421, -0.16186, 0.119264, -0.150961, -0.05833, -0.194109, 0.106402, -0.121704, -0.099289, -0.062131, -0.160422, 0.116446, 0.135344, 0.115759, 0.113066, 0.13446, 0.134454, 0.116379, 0.117006, 0.134743]"
CC1Cc2c(ccc3c2N(C)CC(O)(CN)C3)O1,"[-0.405613, 0.263514, -0.214656, -0.121647, 0.224678, -0.267976, -0.126846, -0.015093, 0.098756, -0.110998, -0.220815, -0.100502, 0.301414, -0.581444, -0.034901, -0.677267, -0.264136, -0.286747, 0.122111, 0.118023, 0.118696, 0.039175, 0.092809, 0.094287, 0.124181, 0.104406, 0.091599, 0.108584, 0.107416, 0.065316, 0.081831, 0.378529, 0.074385, 0.067435, 0.282794, 0.27286, 0.099141, 0.096701]"
CC(C)c1cncnc1CC1COc2ccccc2C1,"[-0.361509, 0.098169, -0.368099, -0.064697, 0.100586, -0.388546, 0.248064, -0.412261, 0.25126, -0.236343, 0.001912, 0.03273, -0.254288, 0.20972, -0.220016, -0.089101, -0.139572, -0.135209, -0.014392, -0.187331, 0.112473, 0.110536, 0.108467, 0.046032, 0.11365, 0.10794, 0.10842, 0.091965, 0.081236, 0.093278, 0.112042, 0.075518, 0.065452, 0.075591, 0.126624, 0.104481, 0.101036, 0.10597, 0.089922, 0.098293]"
CC(C)c1nnc2sc(C(N)c3ccccc3)nn12,"[-0.357288, 0.071024, -0.356738, 0.215534, -0.294182, -0.306234, 0.155892, 0.024029, 0.140166, 0.121034, -0.667091, 0.044019, -0.140263, -0.087258, -0.101478, -0.087638, -0.148083, -0.248947, 0.047533, 0.109137, 0.115245, 0.110588, 0.071926, 0.110503, 0.114094, 0.109433, 0.095039, 0.299818, 0.302955, 0.106458, 0.108054, 0.106399, 0.106304, 0.110014]"
O=C(O)CCc1nn2c3ccccc3nc2n(-c2ccccc2)c1=O,"[-0.540899, 0.693008, -0.538391, -0.302479, -0.157496, 0.056583, -0.1826, 0.039339, 0.060501, -0.157304, -0.102292, -0.100947, -0.160611, 0.162388, -0.484865, 0.364513, -0.171952, 0.181441, -0.158609, -0.081644, -0.089025, -0.084894, -0.156229, 0.426634, -0.466842, 0.379772, 0.129181, 0.134983, 0.122954, 0.115146, 0.126139, 0.111728, 0.110519, 0.131404, 0.132073, 0.11201, 0.106398, 0.114148, 0.126216]"
CCOC(=O)c1noc2nc(CC)nc(Cl)c12,"[-0.373623, 0.129134, -0.295716, 0.574052, -0.48026, 0.074873, -0.162805, -0.074608, 0.403831, -0.458355, 0.468144, -0.179133, -0.309829, -0.448122, 0.342922, -0.052296, -0.212714, 0.120607, 0.125811, 0.120673, 0.066326, 0.075601, 0.106223, 0.108008, 0.108908, 0.113917, 0.108432]"
COC(=O)C(NC(C)=O)(c1ccco1)C(F)(F)F,"[-0.124929, -0.229368, 0.553919, -0.476514, -0.080738, -0.453544, 0.661048, -0.485653, -0.583241, 0.145453, -0.203109, -0.190119, 0.042459, -0.147174, 0.715427, -0.228637, -0.235485, -0.224731, 0.112809, 0.114731, 0.120325, 0.312302, 0.153079, 0.157048, 0.144668, 0.158726, 0.148333, 0.122915]"
CCOC(=O)c1c(CC(C)C)noc1C(F)(F)F,"[-0.365409, 0.120673, -0.270585, 0.59899, -0.527589, -0.212608, 0.237982, -0.223987, 0.140851, -0.366197, -0.365637, -0.203935, -0.024961, 0.034747, 0.74944, -0.230948, -0.231113, -0.231739, 0.117505, 0.119771, 0.118013, 0.07256, 0.073732, 0.107692, 0.10887, 0.043922, 0.100825, 0.099279, 0.105124, 0.104232, 0.100888, 0.099611]"
CS(=O)(=O)c1ccc(NC(=O)c2cccnc2)cc1C#N,"[-0.523074, 1.148114, -0.599689, -0.599178, -0.136142, -0.072702, -0.157989, 0.276581, -0.413547, 0.537139, -0.506674, -0.101824, -0.063492, -0.132246, 0.105486, -0.330754, 0.097092, -0.198342, 0.077016, 0.267113, -0.407094, 0.183021, 0.207119, 0.183576, 0.125538, 0.141002, 0.312892, 0.116927, 0.126195, 0.092506, 0.097823, 0.147607]"
CCCCC(=O)NCC1CC(F)CN1S(=O)(=O)C(C)C,"[-0.327131, -0.075925, -0.106458, -0.266824, 0.573063, -0.598685, -0.426731, -0.037322, 0.114787, -0.267686, 0.260678, -0.226204, -0.099397, -0.336416, 1.10566, -0.591278, -0.571589, -0.031633, -0.350134, -0.355908, 0.098264, 0.094891, 0.099723, 0.060898, 0.061374, 0.075925, 0.0763, 0.108569, 0.102063, 0.312665, 0.070997, 0.085318, 0.07803, 0.121734, 0.098392, 0.037228, 0.07545, 0.116293, 0.104155, 0.120101, 0.123233, 0.129336, 0.113147, 0.128161, 0.122885]"
COc1cc(OC)c2c(c1)C(N)CC(C(=O)O)C2,"[-0.127479, -0.21308, 0.286651, -0.378176, 0.234655, -0.196064, -0.129407, -0.075143, 0.026136, -0.338203, 0.183598, -0.703661, -0.188628, -0.112671, 0.679621, -0.568411, -0.565899, -0.161819, 0.106716, 0.095923, 0.094701, 0.136876, 0.097561, 0.097635, 0.108201, 0.106407, 0.054655, 0.281182, 0.285123, 0.09678, 0.087204, 0.096754, 0.424948, 0.088585, 0.088728]"
CCC(C(=O)Nc1nnc(C(C)C)s1)n1nc2ccccc2n1,"[-0.322557, -0.111057, -0.044729, 0.53044, -0.461906, -0.399745, 0.300537, -0.305363, -0.220494, 0.13453, 0.081143, -0.353549, -0.354242, -0.009524, 0.279072, -0.318553, 0.122791, -0.147636, -0.091746, -0.086052, -0.151896, 0.134065, -0.352205, 0.108289, 0.103575, 0.113599, 0.088623, 0.0912, 0.117234, 0.316017, 0.070035, 0.111492, 0.11288, 0.108185, 0.106874, 0.112777, 0.114134, 0.125512, 0.112044, 0.109539, 0.126668]"
CCOCCOc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C,"[-0.367188, 0.103318, -0.303725, 0.030993, 0.030934, -0.233405, 0.426403, -0.474122, 0.369971, -0.409277, -0.311824, 0.250543, -0.396303, -0.341353, 1.078391, -0.579082, -0.564841, -0.167278, -0.082368, -0.10346, -0.063845, -0.156281, 0.174008, -0.393139, 0.108432, 0.107312, 0.109967, 0.058835, 0.041169, 0.06641, 0.073005, 0.072042, 0.081115, 0.135943, 0.134273, 0.131666, 0.133327, 0.14259, 0.126983, 0.127996, 0.120952, 0.11166, 0.105559, 0.115358, 0.123864, 0.127565, 0.126908]"
CC(C)Cc1c[nH]c2c(c1=O)c(=O)n(C)c(=O)n2C,"[-0.367686, 0.135353, -0.363485, -0.184535, -0.07677, 0.014361, -0.303768, 0.343876, -0.364375, 0.404616, -0.499151, 0.522992, -0.497606, -0.198489, -0.200949, 0.576204, -0.561485, -0.160441, -0.220027, 0.098899, 0.101504, 0.108419, 0.031024, 0.097523, 0.110905, 0.101815, 0.094478, 0.078456, 0.122562, 0.322547, 0.119482, 0.114667, 0.121107, 0.115126, 0.116568, 0.146283]"
O=C(O)CC1Sc2nnc(C3CCCO3)n2NC1=O,"[-0.58724, 0.710768, -0.552353, -0.2983, -0.094641, -0.024788, 0.153338, -0.31998, -0.308976, 0.17049, 0.154433, -0.17813, -0.150844, 0.070822, -0.310416, 0.077884, -0.321574, 0.537659, -0.518542, 0.450547, 0.161766, 0.144659, 0.138793, 0.079462, 0.095296, 0.098868, 0.087434, 0.092932, 0.054162, 0.070364, 0.316106]"
CCOC(=O)NC1C2CC(=O)C(O2)C1OCc1ccccc1,"[-0.362846, 0.128721, -0.335765, 0.713252, -0.608753, -0.488905, 0.06076, 0.144704, -0.343979, 0.472521, -0.452184, -0.011281, -0.313953, 0.096491, -0.27987, 0.024997, 0.073192, -0.152812, -0.097567, -0.109364, -0.098336, -0.13955, 0.113277, 0.113972, 0.115623, 0.061636, 0.062302, 0.315555, 0.097096, 0.085389, 0.14279, 0.144617, 0.106778, 0.063938, 0.06675, 0.062007, 0.107342, 0.103338, 0.102703, 0.104501, 0.110913]"
CCC(N)C(O)Cc1cccc(Br)c1,"[-0.323795, -0.127691, 0.145877, -0.714671, 0.202568, -0.577864, -0.254022, 0.139445, -0.155463, -0.064661, -0.157918, 0.127851, -0.148618, -0.206293, 0.092591, 0.106453, 0.102071, 0.066204, 0.074322, 0.046601, 0.272732, 0.291108, 0.025889, 0.37328, 0.097131, 0.10118, 0.109659, 0.107581, 0.123559, 0.124891]"
CC1Cc2nnc(SCC(=O)C3=NC=CC3)n2-c2ccccc21,"[-0.363111, 0.059018, -0.241072, 0.277227, -0.318871, -0.30445, 0.19481, -0.033005, -0.263765, 0.437624, -0.433812, 0.146977, -0.306604, 0.003028, -0.103118, -0.225722, -0.110566, 0.139347, -0.168059, -0.084055, -0.104436, -0.128861, -0.004886, 0.116863, 0.112211, 0.111419, 0.071821, 0.125898, 0.112927, 0.149561, 0.148459, 0.115281, 0.129075, 0.149367, 0.148649, 0.111701, 0.113467, 0.108498, 0.111162]"
c1ccc(-n2nnnc2SCc2ccno2)cc1,"[-0.090165, -0.071109, -0.156398, 0.145688, 0.05156, -0.146982, -0.065317, -0.318559, 0.184934, -0.006672, -0.210174, 0.25105, -0.282578, 0.036092, -0.220266, -0.07381, -0.164246, -0.071446, 0.111527, 0.112796, 0.132056, 0.149546, 0.150158, 0.17039, 0.142954, 0.123514, 0.115457]"
CCOC(=O)C1=C(N(CC)CC)N=CCC(c2ccccc2)=C1,"[-0.36542, 0.124769, -0.28922, 0.552916, -0.581413, -0.279513, 0.315056, -0.084216, 0.026355, -0.354417, 0.015123, -0.355684, -0.368258, 0.190234, -0.208291, 0.025208, 0.065004, -0.147289, -0.097102, -0.114394, -0.096869, -0.146517, -0.159457, 0.112704, 0.112624, 0.112795, 0.058396, 0.061236, 0.072414, 0.076947, 0.105971, 0.113001, 0.108727, 0.078511, 0.079432, 0.120084, 0.106417, 0.109239, 0.079991, 0.099485, 0.102444, 0.106759, 0.101097, 0.102612, 0.103803, 0.104955, 0.103755]"
O=C(NC(COc1c(C)cccc1C)C)C1=CC(C)(C)N(O)C1(C)C,"[-0.54506, 0.55042, -0.449991, 0.186913, 0.003549, -0.264692, 0.11603, 0.066669, -0.357033, -0.168963, -0.115804, -0.16687, 0.066316, -0.364257, -0.385939, -0.118052, -0.193288, 0.287724, -0.393686, -0.410984, -0.10692, -0.429064, 0.268467, -0.412899, -0.399217, 0.291865, 0.060451, 0.072313, 0.061912, 0.113923, 0.114917, 0.116972, 0.105074, 0.101519, 0.105967, 0.117789, 0.123427, 0.11582, 0.113817, 0.117161, 0.125188, 0.131851, 0.118001, 0.114182, 0.11246, 0.116451, 0.113985, 0.112084, 0.360893, 0.114397, 0.113034, 0.117628, 0.113895, 0.12248, 0.117181]"
CC1Cc2ccccc2N1c1nnc(-c2ccc(N)cc2)o1,"[-0.398201, 0.193225, -0.210787, 0.026306, -0.144476, -0.128667, -0.088073, -0.184533, 0.145516, -0.206478, 0.448344, -0.365465, -0.310395, 0.308791, -0.058023, -0.077157, -0.234063, 0.318078, -0.664746, -0.235098, -0.092858, -0.252278, 0.116453, 0.122909, 0.124563, 0.055547, 0.107997, 0.101683, 0.113929, 0.102317, 0.107487, 0.113104, 0.11235, 0.126675, 0.329708, 0.339822, 0.123594, 0.112902]"
CC(C)(C)C(=O)n1cc(-c2ccncn2)c(-c2ccncc2)n1,"[-0.381384, 0.158455, -0.374967, -0.381218, 0.468917, -0.439162, 0.06043, -0.056078, -0.118218, 0.286323, -0.226147, 0.153158, -0.387476, 0.261217, -0.405473, 0.1398, 0.090262, -0.170911, 0.099341, -0.346074, 0.096607, -0.173347, -0.303774, 0.109355, 0.124344, 0.126996, 0.117505, 0.115377, 0.117356, 0.123082, 0.127963, 0.110084, 0.130786, 0.128448, 0.097035, 0.08357, 0.128449, 0.092516, 0.092431, 0.124422]"
Cn1ccsc1=NC(=O)Cn1nnc(COc2ccccc2)n1,"[-0.214569, 0.011642, -0.037899, -0.236822, 0.073878, 0.308138, -0.571259, 0.580224, -0.526045, -0.20281, 0.278939, -0.127729, -0.287708, 0.266496, 0.004987, -0.24375, 0.266458, -0.249303, -0.067985, -0.14481, -0.073989, -0.217473, -0.333978, 0.12981, 0.123467, 0.121439, 0.142789, 0.175967, 0.141777, 0.149734, 0.095309, 0.099672, 0.120571, 0.10582, 0.103126, 0.10489, 0.130995]"
CN(Cc1ccccc1)C(=O)C1(C)CCC(C)(C(=O)O)C1(C)C,"[-0.216723, -0.162159, -0.068097, 0.082432, -0.139736, -0.097289, -0.10655, -0.098983, -0.157003, 0.465802, -0.509128, 0.028805, -0.372707, -0.163448, -0.181672, -0.007902, -0.368831, 0.638637, -0.525999, -0.553845, 0.177015, -0.385906, -0.408033, 0.093117, 0.10597, 0.105573, 0.077823, 0.09418, 0.114001, 0.102769, 0.099371, 0.101807, 0.102361, 0.112127, 0.122007, 0.114164, 0.080017, 0.08327, 0.087081, 0.075929, 0.115051, 0.121655, 0.125734, 0.408082, 0.114987, 0.11471, 0.103577, 0.12696, 0.111537, 0.117461]"
Cc1ccc(OP(=O)(O)Oc2ccc(C)cc2)cc1,"[-0.381432, 0.148773, -0.146629, -0.205583, 0.272702, -0.466665, 1.515233, -0.819039, -0.681544, -0.460872, 0.271741, -0.211111, -0.13563, 0.1492, -0.379048, -0.139618, -0.191493, -0.18927, -0.135169, 0.121339, 0.121539, 0.121882, 0.11789, 0.137189, 0.458896, 0.133234, 0.121445, 0.121144, 0.121715, 0.120553, 0.117223, 0.134096, 0.121749, 0.115563]"
CCO[C@]12C=C[C@](OCC)(CC1)[C@@H](C(=O)O)[C@@H]2C(=O)O,"[-0.372703, 0.124307, -0.325562, 0.293015, -0.188654, -0.184741, 0.284293, -0.321862, 0.121645, -0.364946, -0.200959, -0.218096, -0.195495, 0.685159, -0.558772, -0.54327, -0.198521, 0.681964, -0.553093, -0.54179, 0.117001, 0.109312, 0.108607, 0.050362, 0.055268, 0.130431, 0.130011, 0.046852, 0.051507, 0.116658, 0.113656, 0.108677, 0.097055, 0.089063, 0.090784, 0.09874, 0.112688, 0.418041, 0.115635, 0.417732]"
[O-][n+]1c(-n2[nH]c3c(c2=O)-c2c(cccc2)CC3)cccc1,"[-0.527382, 0.294875, 0.184535, -0.090495, -0.285455, 0.234817, -0.245833, 0.456791, -0.517065, 0.061885, 0.054474, -0.16083, -0.109556, -0.1069, -0.139273, -0.147239, -0.181569, -0.186696, -0.069469, -0.131688, -0.051789, 0.303066, 0.106051, 0.098786, 0.104477, 0.105612, 0.087252, 0.093738, 0.109265, 0.112313, 0.152549, 0.122881, 0.133167, 0.134707]"
COc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(N)c1C#N,"[-0.121583, -0.192358, 0.427036, -0.470659, 0.267787, -0.023666, -0.091999, -0.205424, 0.19242, -0.078754, -0.223869, -0.227074, -0.21415, -0.088373, -0.212927, 0.296212, -0.461839, 0.337633, -0.588239, -0.259105, 0.30962, -0.460194, 0.104974, 0.114657, 0.107371, 0.108114, 0.115012, 0.112355, 0.091372, 0.104511, 0.113083, 0.105943, 0.092391, 0.11331, 0.11202, 0.345198, 0.349196]"
s1nc(/C=C\c2oc([N+]([O-])=O)cc2)cc1NC(=O)C,"[0.119827, -0.414891, 0.279137, -0.100687, -0.168692, 0.273307, -0.176026, 0.16066, 0.549416, -0.384683, -0.401496, -0.166059, -0.204175, -0.354778, 0.189617, -0.406578, 0.650743, -0.558739, -0.485022, 0.133502, 0.145794, 0.177768, 0.156756, 0.159917, 0.340312, 0.167197, 0.160258, 0.157613]"
CCn1c(N)nnc1SCC(=O)Nc1nccs1,"[-0.357456, 0.048068, -0.136742, 0.437201, -0.68437, -0.392144, -0.29656, 0.165473, -0.034311, -0.283225, 0.614118, -0.521257, -0.409454, 0.308738, -0.425415, 0.053792, -0.2481, 0.055035, 0.11622, 0.112404, 0.122313, 0.08204, 0.085469, 0.328449, 0.342581, 0.149792, 0.14102, 0.340375, 0.117717, 0.16823]"
CCN1c2cc3c(cc2NCC1(CC)CC)OCCO3,"[-0.365902, 0.035248, -0.226236, 0.10221, -0.299206, 0.119362, 0.121687, -0.312557, 0.132628, -0.392611, -0.051822, 0.189495, -0.152738, -0.327328, -0.15252, -0.318488, -0.250408, 0.01718, 0.017085, -0.251827, 0.105866, 0.110403, 0.113451, 0.065877, 0.058221, 0.131935, 0.138807, 0.267424, 0.057857, 0.0787, 0.079704, 0.072121, 0.105584, 0.099437, 0.1022, 0.072924, 0.079152, 0.104079, 0.100546, 0.102125, 0.086509, 0.072169, 0.072352, 0.089306]"
COc1cnc(-c2csc(Br)n2)s1,"[-0.131186, -0.151558, 0.152021, -0.12555, -0.30369, 0.11926, 0.17806, -0.246936, 0.128048, 0.153909, -0.028647, -0.346191, -0.035134, 0.116181, 0.104938, 0.103893, 0.138196, 0.174385]"
Cc1c(S(=O)(=O)N2CCCn3nccc32)cnn1C,"[-0.405403, 0.218109, -0.318431, 1.158322, -0.582173, -0.559535, -0.351548, 0.005173, -0.185668, -0.035552, 0.079437, -0.351478, 0.005505, -0.319372, 0.207202, 0.02726, -0.314808, 0.170339, -0.24839, 0.143603, 0.154091, 0.141818, 0.088217, 0.092449, 0.106353, 0.096299, 0.09139, 0.084226, 0.117523, 0.15091, 0.137684, 0.125126, 0.143629, 0.12769]"
O=S(=O)(c1cnc2cc(F)c(F)cc2c1O)N1CCCCCC1,"[-0.588675, 1.130897, -0.540478, -0.338174, 0.144491, -0.387377, 0.232731, -0.27301, 0.213949, -0.125104, 0.185061, -0.126926, -0.208515, -0.065761, 0.358738, -0.464009, -0.309291, -7.8e-05, -0.141506, -0.125842, -0.124698, -0.13944, -0.013318, 0.097547, 0.164457, 0.157656, 0.405145, 0.075973, 0.077667, 0.075955, 0.073699, 0.067287, 0.064577, 0.069873, 0.059879, 0.08411, 0.082263, 0.086347, 0.063901]"
CN1CN=C(SCc2ccc(Cl)cc2)NC1,"[-0.222944, -0.229577, 0.124121, -0.489892, 0.351136, -0.156322, -0.162933, 0.097688, -0.130502, -0.158601, 0.151151, -0.153172, -0.160023, -0.115463, -0.445592, 0.120005, 0.102393, 0.10009, 0.083067, 0.070675, 0.05788, 0.12298, 0.115941, 0.115449, 0.126095, 0.130692, 0.109576, 0.310603, 0.055747, 0.079732]"
CSc1[s+]sc2c1-c1cc(C)ccc1N(C(C)=O)C2(C)C,"[-0.361222, 0.062813, -0.010995, 0.211316, 0.28047, -0.007465, 0.027301, -0.016973, -0.174834, 0.170146, -0.374689, -0.118221, -0.144127, 0.131176, -0.284958, 0.604554, -0.481138, -0.506611, 0.305941, -0.425774, -0.410631, 0.151754, 0.151337, 0.17387, 0.101308, 0.127168, 0.127109, 0.124021, 0.123303, 0.127086, 0.159793, 0.152012, 0.160978, 0.130813, 0.136322, 0.1538, 0.127839, 0.142235, 0.153176]"
CN(CC=Cc1ccc(F)cc1)Cc1ccc([S@](C)=O)cc1,"[-0.2269, -0.161652, -0.0416, -0.115614, -0.15354, 0.081306, -0.108631, -0.231124, 0.293636, -0.168644, -0.229, -0.114713, -0.074004, 0.094778, -0.1443, -0.099583, -0.050878, 0.569071, -0.458954, -0.607844, -0.11742, -0.126031, 0.075726, 0.103365, 0.094755, 0.072219, 0.072904, 0.096161, 0.108208, 0.108258, 0.141122, 0.139826, 0.11448, 0.08502, 0.056842, 0.113089, 0.117545, 0.159933, 0.160906, 0.153965, 0.109467, 0.107851]"
CC(C)(C)Nc1ccc(NC(=O)CCCN)nc1,"[-0.422541, 0.391811, -0.411178, -0.411244, -0.452052, 0.18692, -0.156761, -0.217103, 0.361512, -0.451215, 0.583244, -0.550453, -0.275236, -0.132756, 0.074087, -0.705448, -0.416926, 0.00373, 0.116896, 0.121303, 0.107836, 0.116397, 0.115229, 0.113648, 0.117346, 0.114892, 0.122984, 0.267658, 0.125444, 0.137153, 0.306261, 0.106763, 0.112656, 0.076785, 0.076339, 0.034593, 0.060217, 0.285526, 0.27961, 0.086072]"
CN1CCN(C(=N)Cc2c(Cl)cccc2Cl)CC1,"[-0.231107, -0.178057, -0.054836, -0.044442, -0.173654, 0.427101, -0.742813, -0.266471, 0.000921, 0.105347, -0.073906, -0.170036, -0.055641, -0.163765, 0.108512, -0.101854, -0.054717, -0.047386, 0.074652, 0.093455, 0.090071, 0.058571, 0.083124, 0.063128, 0.080769, 0.299148, 0.113962, 0.126875, 0.130282, 0.120537, 0.127539, 0.063551, 0.076016, 0.059333, 0.05579]"
CS(=O)(=O)Nc1nccc(OC2CC2)c1CN,"[-0.540551, 1.265119, -0.603149, -0.582527, -0.586501, 0.338291, -0.434591, 0.120383, -0.284087, 0.260991, -0.227904, 0.160688, -0.273328, -0.261541, -0.139054, 0.057034, -0.685897, 0.191739, 0.186695, 0.187997, 0.330088, 0.092961, 0.137311, 0.071566, 0.132833, 0.123177, 0.121542, 0.135336, 0.076473, 0.076081, 0.272313, 0.280512]"
Cn1cccc1C(=O)OCC(=O)c1cc2ccccc2o1,"[-0.234007, 0.100591, -0.067904, -0.209834, -0.172591, -0.078893, 0.540622, -0.541062, -0.256481, -0.051686, 0.391839, -0.423791, 0.082918, -0.220879, 0.005146, -0.118461, -0.120672, -0.070843, -0.195721, 0.216579, -0.175225, 0.118084, 0.122389, 0.118123, 0.121386, 0.133167, 0.137672, 0.106457, 0.106001, 0.160625, 0.119209, 0.109445, 0.108112, 0.139684]"
Nc1cccn(Cc2ccc3ccccc3n2)c1=O,"[-0.64955, 0.150267, -0.193147, -0.181586, -0.042235, -0.043923, -0.103293, 0.25411, -0.185054, -0.076033, 0.024925, -0.132983, -0.100955, -0.080884, -0.168394, 0.206342, -0.418202, 0.390382, -0.574468, 0.321616, 0.333392, 0.124516, 0.125311, 0.108698, 0.114664, 0.103869, 0.127746, 0.1192, 0.108503, 0.109291, 0.109062, 0.118815]"
OCc1ccc(-c2nccn2CC2CCc3ccccc3O2)o1,"[-0.540367, 0.042555, 0.167603, -0.239899, -0.223276, 0.135862, 0.188375, -0.428872, -0.038558, -0.123609, -0.013302, -0.093255, 0.192846, -0.205985, -0.146319, -0.017356, -0.135757, -0.136785, -0.087159, -0.215813, 0.211899, -0.277919, -0.174683, 0.372966, 0.070288, 0.08978, 0.152673, 0.1537, 0.117901, 0.135251, 0.108987, 0.088467, 0.054185, 0.101648, 0.097745, 0.087024, 0.09236, 0.106844, 0.101844, 0.102135, 0.125974]"
CC12CN3CC(C)(CN(C1)C3c1cccs1)C2N,"[-0.380703, 0.079709, -0.087083, -0.265364, -0.081362, 0.093275, -0.374, -0.079194, -0.272169, -0.083967, 0.168048, -0.029629, -0.166027, -0.126438, -0.198973, 0.037886, 0.117831, -0.708033, 0.10918, 0.113583, 0.112435, 0.078272, 0.075199, 0.07791, 0.072233, 0.109781, 0.109503, 0.103418, 0.082001, 0.069136, 0.078909, 0.076302, 0.067999, 0.130452, 0.130494, 0.155281, 0.04138, 0.275169, 0.287555]"
NC1=NCC=C1Cc1ccc(Br)cc1,"[-0.664805, 0.401831, -0.542103, 0.002193, -0.174676, -0.013761, -0.191609, 0.112789, -0.135902, -0.136552, 0.107851, -0.147579, -0.13898, -0.131634, 0.332849, 0.321578, 0.097427, 0.097352, 0.12398, 0.100104, 0.099344, 0.120013, 0.123282, 0.122917, 0.11409]"
Cc1ccc(S(=O)(=O)N2COCC2(C)C)cc1,"[-0.383569, 0.191091, -0.155037, -0.066224, -0.121251, 1.127012, -0.579235, -0.588809, -0.39888, 0.164701, -0.300998, -0.005285, 0.312866, -0.419468, -0.416829, -0.066812, -0.159028, 0.128818, 0.123777, 0.123671, 0.120861, 0.119604, 0.089834, 0.047199, 0.066827, 0.078068, 0.112994, 0.126008, 0.130281, 0.120224, 0.117493, 0.115023, 0.123623, 0.12145]"
CCn1cc(C)c(C(=O)O)c1CC(=O)N1CCC(c2ccccc2)C1,"[-0.361321, 0.027648, 0.005465, -0.194878, 0.09947, -0.354113, -0.293798, 0.673328, -0.580044, -0.552046, 0.173451, -0.33338, 0.509917, -0.566496, -0.165836, -0.014591, -0.166558, -0.01509, 0.072343, -0.146654, -0.09115, -0.112832, -0.088476, -0.15942, -0.053039, 0.113477, 0.121447, 0.110794, 0.079386, 0.06595, 0.12843, 0.11573, 0.112098, 0.118977, 0.411561, 0.153086, 0.113358, 0.071232, 0.072755, 0.085758, 0.08881, 0.069194, 0.09645, 0.101146, 0.103964, 0.102891, 0.105171, 0.071436, 0.075]"
Cc1c(C(C)O)cnn1-c1nc2ccccc2s1,"[-0.389078, 0.14846, -0.127713, 0.293907, -0.419647, -0.574362, 0.000122, -0.294242, 0.066956, 0.258498, -0.41102, 0.190193, -0.154314, -0.094175, -0.105281, -0.12744, -0.015706, -0.020795, 0.132965, 0.142445, 0.133405, 0.025484, 0.122905, 0.1149, 0.12331, 0.384885, 0.130013, 0.129173, 0.10611, 0.110201, 0.119843]"
Nc1nc2ccccc2nc1NCC1CCCCN1,"[-0.666196, 0.33641, -0.439481, 0.148885, -0.165701, -0.112079, -0.101564, -0.172644, 0.156375, -0.414665, 0.265907, -0.362777, -0.029173, 0.143982, -0.188511, -0.112478, -0.156009, 0.020919, -0.472975, 0.315419, 0.326772, 0.115275, 0.104304, 0.102071, 0.116096, 0.281834, 0.078933, 0.066333, 0.047153, 0.080716, 0.075297, 0.065742, 0.06226, 0.062817, 0.065873, 0.056347, 0.05906, 0.239476]"
Clc1nc(C(=O)NCC([N+](C)(C)C)(C)C)c(N)nc1N,"[-0.108392, 0.119639, -0.293026, -0.106911, 0.497512, -0.546768, -0.393969, -0.05705, 0.261088, 0.203899, -0.279949, -0.266408, -0.269292, -0.426964, -0.431108, 0.431855, -0.626996, -0.499205, 0.398948, -0.611222, 0.3008, 0.084324, 0.106204, 0.145832, 0.14232, 0.142579, 0.146622, 0.143573, 0.143229, 0.146918, 0.148337, 0.143302, 0.133424, 0.13408, 0.1496, 0.129807, 0.133654, 0.154607, 0.331486, 0.346918, 0.356499, 0.340209]"
S=C1N(N=Cc2ccc(N(CC)CC)cc2)CC(=O)N1,"[-0.454787, 0.337254, 0.025992, -0.228204, 0.025827, 0.012608, -0.117662, -0.222032, 0.200205, -0.146468, 0.018209, -0.357771, 0.018545, -0.356123, -0.205714, -0.091343, -0.208241, 0.593282, -0.514215, -0.419953, 0.083653, 0.107744, 0.114938, 0.072157, 0.062585, 0.109371, 0.112507, 0.107791, 0.073954, 0.063417, 0.10735, 0.113178, 0.107822, 0.113448, 0.104045, 0.141446, 0.144062, 0.351124]"
Clc1ccc(C(n2cncc2)(n2cncc2)C)cc1,"[-0.134623, 0.158596, -0.149757, -0.098431, -0.009911, 0.309566, -0.090481, 0.116731, -0.399068, -0.037936, -0.110315, -0.089481, 0.098538, -0.4035, -0.036263, -0.110263, -0.432268, -0.093905, -0.15407, 0.133172, 0.112187, 0.114629, 0.121418, 0.129203, 0.120945, 0.122443, 0.128329, 0.139788, 0.14634, 0.148543, 0.114431, 0.135412]"
c1csc(-c2nnc3sc(C4COc5ccccc5O4)nn23)c1,"[-0.117517, -0.178508, 0.085433, -0.063028, 0.209966, -0.264471, -0.28251, 0.158033, 0.083101, 0.12255, 0.111644, -0.007413, -0.222815, 0.136489, -0.188975, -0.109884, -0.107604, -0.191725, 0.143477, -0.245177, -0.22288, 0.06214, -0.122622, 0.134762, 0.155507, 0.101035, 0.107532, 0.090492, 0.132922, 0.108973, 0.10839, 0.137497, 0.135186]"
O=C1C=CC2(Oc3c4c(cccc4ccc3)O2)C2C(O)C=CC(O)C12,"[-0.455278, 0.471301, -0.184132, -0.125479, 0.411426, -0.291685, 0.23898, -0.157581, 0.248775, -0.224104, -0.062899, -0.177705, 0.110437, -0.171997, -0.0668, -0.220566, -0.289495, -0.169389, 0.241539, -0.577554, -0.155011, -0.153827, 0.25005, -0.581263, -0.188942, 0.138192, 0.13705, 0.141746, 0.109981, 0.113247, 0.116236, 0.109234, 0.142392, 0.107321, 0.041028, 0.362835, 0.120379, 0.117583, 0.035789, 0.367315, 0.120871]"
CNc1ncc(C(=O)N2CCC(O)(COC)C(C)(C)C2)cn1,"[-0.161354, -0.34958, 0.521463, -0.477069, 0.151664, -0.191714, 0.472069, -0.568161, -0.168656, -0.020727, -0.243254, 0.265438, -0.559862, -0.051047, -0.24152, -0.132326, 0.132103, -0.360919, -0.383139, -0.066525, 0.148278, -0.451853, 0.103436, 0.092868, 0.106004, 0.3123, 0.094964, 0.078569, 0.059415, 0.098033, 0.103185, 0.371451, 0.062071, 0.068047, 0.083165, 0.099983, 0.081423, 0.104817, 0.103575, 0.113967, 0.116252, 0.116034, 0.10765, 0.066259, 0.088178, 0.105045]"
O=C(O)CNc1cccc(/C=C/CP(=O)(O)O)c1,"[-0.569523, 0.692973, -0.560586, -0.135715, -0.391396, 0.24244, -0.237864, -0.072529, -0.205452, 0.119021, -0.156848, -0.033018, -0.431024, 1.398193, -0.854856, -0.700937, -0.70241, -0.273326, 0.447726, 0.112532, 0.118467, 0.27377, 0.118246, 0.108061, 0.107147, 0.116289, 0.102922, 0.156337, 0.15934, 0.460034, 0.460295, 0.131693]"
CC1CCCC(C)N1CCCC(O)(c1ccccc1)c1ccccn1,"[-0.38222, 0.166457, -0.180406, -0.117077, -0.17852, 0.162247, -0.40072, -0.244289, -0.016536, -0.150754, -0.223794, 0.243682, -0.549636, 0.01302, -0.128883, -0.092481, -0.107624, -0.099699, -0.13069, 0.192825, -0.179863, -0.034082, -0.162669, 0.085531, -0.340451, 0.116189, 0.103134, 0.11202, 0.015998, 0.078096, 0.072754, 0.067486, 0.065802, 0.07258, 0.07381, 0.032053, 0.106123, 0.112378, 0.106192, 0.060704, 0.052181, 0.068742, 0.066823, 0.091311, 0.077855, 0.368362, 0.110055, 0.10237, 0.101601, 0.102251, 0.101548, 0.112768, 0.107193, 0.115753, 0.082496]"
CC1(C(=O)O)CNCCN1C(=O)OCc1ccccc1,"[-0.393578, 0.13649, 0.614489, -0.539105, -0.5293, -0.04879, -0.421117, -0.005924, -0.048814, -0.267651, 0.665502, -0.568452, -0.313029, 0.034871, 0.059469, -0.139017, -0.097357, -0.10298, -0.097244, -0.146016, 0.120102, 0.132103, 0.133541, 0.422639, 0.090626, 0.062162, 0.252699, 0.045151, 0.07982, 0.095271, 0.076185, 0.079149, 0.083851, 0.11461, 0.105602, 0.103501, 0.103161, 0.107381]"
Cn1c(Nc2nc3ccccc3o2)nc(=O)c2ccccc12,"[-0.222373, -0.085913, 0.505867, -0.46953, 0.557001, -0.498114, 0.14191, -0.151323, -0.113409, -0.096974, -0.190584, 0.175889, -0.257168, -0.564744, 0.55599, -0.542633, -0.137512, -0.067558, -0.112742, -0.054883, -0.196106, 0.175256, 0.126233, 0.130281, 0.116437, 0.337077, 0.128051, 0.108526, 0.10564, 0.135188, 0.120013, 0.113048, 0.112476, 0.116682]"
CC(C)(C)NCC(O)c1cc(Cl)c(Cl)s1,"[-0.402582, 0.38008, -0.422011, -0.406304, -0.471621, -0.035739, 0.218394, -0.571223, -0.024068, -0.219301, 0.073665, -0.087442, -0.028958, -0.042244, 0.069929, 0.115152, 0.10758, 0.11386, 0.113005, 0.110881, 0.110756, 0.111585, 0.11393, 0.109719, 0.242739, 0.055803, 0.077017, 0.053137, 0.384344, 0.14992]"
NCc1ccc(-c2c(F)ccc3cnccc23)cc1,"[-0.685284, 0.032332, 0.078662, -0.148821, -0.131816, 0.074785, -0.115222, 0.266801, -0.150232, -0.214433, -0.09949, 0.001939, 0.073319, -0.353605, 0.080668, -0.186272, 0.080704, -0.132727, -0.131327, 0.279463, 0.282643, 0.042853, 0.064155, 0.107271, 0.109994, 0.145329, 0.120518, 0.086595, 0.087706, 0.114583, 0.110825, 0.108081]"
CC(O)c1cc2cc3c(cc2n(C)c1=O)OCCCO3,"[-0.414188, 0.290066, -0.572034, -0.133597, -0.120507, -0.003074, -0.212326, 0.122579, 0.193236, -0.319418, 0.162802, -0.092174, -0.216312, 0.455475, -0.568042, -0.232143, 0.069677, -0.213326, 0.071206, -0.273302, 0.117709, 0.112886, 0.12569, 0.05821, 0.370756, 0.116254, 0.136103, 0.13583, 0.114028, 0.112446, 0.131011, 0.075757, 0.073319, 0.095792, 0.102463, 0.071173, 0.055979]"
O=C1O[C@H]2[C@H]3C(=C(C)[C@H](O)[C@@H](O)[C@@H]2C1=C)C[C@H]1O[C@@]31C,"[-0.516933, 0.562576, -0.289127, 0.154802, -0.146391, 0.006725, 0.001119, -0.360532, 0.141355, -0.555201, 0.181139, -0.547582, -0.126396, -0.024131, -0.257818, -0.206547, 0.057805, -0.331691, 0.26804, -0.417643, 0.054774, 0.094767, 0.116052, 0.113026, 0.115532, 0.04316, 0.394458, 0.044973, 0.375167, 0.092597, 0.153297, 0.142874, 0.097117, 0.100408, 0.088082, 0.123971, 0.127824, 0.128354]"
CN(C(=O)CCNC(=O)OCC(F)(F)F)c1nc2ccccc2o1,"[-0.209871, -0.194749, 0.555438, -0.512711, -0.307254, 0.062318, -0.472566, 0.704281, -0.580563, -0.304643, -0.14106, 0.754243, -0.250377, -0.240971, -0.254485, 0.486838, -0.474513, 0.134542, -0.151465, -0.116714, -0.092815, -0.195589, 0.180752, -0.251462, 0.11753, 0.133675, 0.111362, 0.12786, 0.125006, 0.082342, 0.088575, 0.334175, 0.14161, 0.130016, 0.130613, 0.108873, 0.106294, 0.135464]"
Cc1ccc(-n2nnc(C(=O)n3nc(C)cc3C)c2-n2cccc2)cc1,"[-0.379776, 0.170562, -0.138068, -0.144406, 0.122713, 0.039747, -0.122211, -0.191939, -0.103326, 0.498542, -0.463485, -0.013785, -0.366964, 0.289888, -0.38742, -0.359936, 0.224125, -0.392173, 0.185095, -0.014501, -0.068049, -0.172268, -0.176589, -0.071076, -0.148378, -0.141122, 0.122661, 0.125078, 0.121224, 0.117654, 0.129541, 0.130744, 0.134193, 0.12997, 0.157834, 0.135069, 0.121757, 0.141217, 0.125585, 0.133528, 0.13433, 0.118636, 0.127065, 0.118715]"
c1ccc(-n2cncn2)c(Cn2cc(C3CCCNC3)nn2)c1,"[-0.084367, -0.072672, -0.146856, 0.100287, 0.098215, 0.108653, -0.411039, 0.151885, -0.32591, 0.008243, -0.087144, 0.138704, -0.184464, 0.12078, -0.036708, -0.147164, -0.149033, 0.014406, -0.438128, -0.010136, -0.281227, -0.164054, -0.130864, 0.113467, 0.115062, 0.12916, 0.122917, 0.125477, 0.108839, 0.110347, 0.140381, 0.074984, 0.073609, 0.080705, 0.075971, 0.057242, 0.062998, 0.049972, 0.238126, 0.071661, 0.059792, 0.117882]"
CN(C)c1nc(CNc2c(F)cccc2N2CCCC2)ns1,"[-0.215166, -0.050192, -0.22995, 0.256224, -0.475922, 0.3884, -0.065509, -0.378526, 0.042848, 0.214895, -0.146564, -0.236775, -0.078219, -0.188946, 0.102329, -0.218363, -0.019938, -0.146451, -0.145942, -0.012154, -0.454952, 0.062427, 0.110864, 0.105026, 0.104013, 0.124137, 0.105992, 0.11437, 0.098391, 0.102689, 0.251182, 0.135344, 0.101165, 0.111479, 0.053613, 0.07341, 0.074882, 0.068611, 0.075858, 0.068288, 0.064607, 0.052524]"
O=C1O[C@H]2[C@H](C=C3[C@@](C)(C2)C[C@@H](O)C[C@@H]3C)[C@@H]1C,"[-0.538023, 0.592337, -0.324863, 0.180051, -0.045724, -0.188718, 0.013359, 0.166227, -0.380255, -0.244677, -0.239962, 0.264147, -0.585069, -0.24243, 0.062707, -0.35683, -0.079203, -0.339691, 0.059475, 0.075082, 0.094054, 0.115968, 0.111193, 0.103796, 0.088537, 0.098591, 0.09121, 0.091932, 0.020181, 0.372208, 0.082631, 0.084079, 0.05003, 0.105742, 0.103376, 0.099987, 0.099245, 0.107645, 0.115998, 0.115659]"
Nc1cccc2ccnc(NC(CC(=O)O)C(=O)O)c12,"[-0.656815, 0.293136, -0.255705, -0.056144, -0.205128, 0.127837, -0.247809, 0.082901, -0.40097, 0.368524, -0.411424, 0.059642, -0.35611, 0.697467, -0.543884, -0.555318, 0.636935, -0.556112, -0.528159, -0.173975, 0.324286, 0.311026, 0.121107, 0.105191, 0.109608, 0.121373, 0.084294, 0.282141, 0.106388, 0.146348, 0.119881, 0.423511, 0.425957]"
Cc1ccc(S(=O)(=O)NC(CN)C(=O)O)cc1,"[-0.381399, 0.188596, -0.160054, -0.066355, -0.13195, 1.175433, -0.573029, -0.593738, -0.571226, 0.008092, 0.03679, -0.686454, 0.641182, -0.533063, -0.545989, -0.048688, -0.158103, 0.125898, 0.122469, 0.122069, 0.119261, 0.115873, 0.313175, 0.082218, 0.076854, 0.083878, 0.291732, 0.286212, 0.422621, 0.119388, 0.118309]"
CCC1CCCCN1C1=Nc2cc(N)ccc2OC1,"[-0.326095, -0.143215, 0.126839, -0.178621, -0.115276, -0.152001, -0.011036, -0.148229, 0.305475, -0.500805, 0.144164, -0.303389, 0.281709, -0.682205, -0.242182, -0.190788, 0.124536, -0.237392, -0.032536, 0.100365, 0.106542, 0.100551, 0.076463, 0.079986, 0.046373, 0.08583, 0.08181, 0.065127, 0.072072, 0.085748, 0.075187, 0.078316, 0.064101, 0.127541, 0.309094, 0.318415, 0.111735, 0.122743, 0.079351, 0.093694]"
NC(=O)c1coc2c1C(=O)c1ccc3ccccc3c1CC2,"[-0.686102, 0.615457, -0.605275, -0.139831, 0.042069, -0.141604, 0.241287, -0.201628, 0.45119, -0.446658, -0.089219, -0.109611, -0.142326, 0.071312, -0.141461, -0.093865, -0.093098, -0.137387, 0.019651, 0.049689, -0.160469, -0.198777, 0.326771, 0.345346, 0.133268, 0.113065, 0.116732, 0.112162, 0.108637, 0.105981, 0.101239, 0.097294, 0.099278, 0.114913, 0.121969]"
CC(=O)c1cc2c(N(C)C)nc3ccccc3c2oc1=O,"[-0.470213, 0.540515, -0.49953, -0.236676, 0.029146, -0.170895, 0.327638, -0.119867, -0.218144, -0.220215, -0.449115, 0.234685, -0.172832, -0.058623, -0.10839, -0.093001, -0.098325, 0.286128, -0.232536, 0.577331, -0.50268, 0.137517, 0.152755, 0.153424, 0.121184, 0.107751, 0.089038, 0.110662, 0.101747, 0.105237, 0.111554, 0.125451, 0.110507, 0.112123, 0.116649]"
CC(=O)c1nn(-c2cccc(C)c2)c2nc3ccccc3n12,"[-0.466241, 0.482133, -0.435593, 0.133002, -0.276201, 0.057432, 0.17197, -0.191177, -0.065545, -0.178857, 0.183197, -0.374329, -0.240826, 0.345615, -0.501551, 0.162774, -0.170185, -0.102446, -0.112478, -0.167623, 0.099328, -0.112101, 0.150683, 0.154937, 0.156608, 0.121052, 0.111956, 0.110762, 0.122393, 0.119505, 0.121415, 0.12339, 0.12621, 0.106377, 0.108211, 0.126204]"
c1ccc(-c2cc(=[N+]3CCOCC3)c3ccccc3o2)cc1,"[-0.068237, -0.081633, -0.103649, -0.010546, 0.308617, -0.342537, 0.257608, -0.006267, -0.083981, 0.037346, -0.286034, 0.040492, -0.089487, -0.09469, -0.093687, -0.095508, -0.029344, -0.193331, 0.258541, -0.159968, -0.110609, -0.084086, 0.117126, 0.115588, 0.118547, 0.157741, 0.1141, 0.105231, 0.064218, 0.097913, 0.065457, 0.095833, 0.102266, 0.11237, 0.121921, 0.127188, 0.126365, 0.155256, 0.116741, 0.117131]"
COc1nc(OC)nc(Oc2cccc(Cl)c2C(OC)OC)n1,"[-0.128807, -0.204148, 0.626634, -0.610158, 0.63268, -0.203362, -0.126618, -0.606815, 0.62745, -0.250502, 0.243555, -0.197448, -0.046199, -0.173019, 0.149628, -0.116189, -0.150273, 0.330716, -0.29431, -0.118858, -0.281885, -0.124218, -0.604639, 0.116439, 0.108579, 0.108385, 0.115978, 0.109112, 0.10929, 0.141386, 0.117149, 0.125908, 0.032642, 0.101354, 0.081626, 0.079722, 0.088501, 0.085741, 0.104971]"
CCCc1c(OCCc2cccc(O)c2O)ccc(C(=O)O)c1O,"[-0.338959, -0.071489, -0.143358, -0.156579, 0.255818, -0.225075, 0.060365, -0.189393, 0.009441, -0.18268, -0.100946, -0.250556, 0.19256, -0.509184, 0.147327, -0.454114, -0.27253, -0.047413, -0.227992, 0.670027, -0.592862, -0.533656, 0.288005, -0.464737, 0.103467, 0.108119, 0.097425, 0.065266, 0.074285, 0.090962, 0.071904, 0.078408, 0.070638, 0.099891, 0.096023, 0.10895, 0.104906, 0.129089, 0.420633, 0.396684, 0.116795, 0.117035, 0.410882, 0.376617]"
COCC(NC(=O)c1cccn1Cc1ccccc1)C(N)=O,"[-0.132071, -0.244755, 0.011559, 0.012993, -0.431362, 0.503244, -0.56491, -0.056635, -0.200132, -0.211307, -0.06853, 0.054686, -0.076572, 0.073419, -0.145303, -0.090327, -0.101184, -0.093021, -0.142437, 0.591345, -0.687341, -0.581411, 0.086264, 0.101498, 0.08204, 0.062923, 0.072526, 0.096964, 0.293183, 0.133506, 0.130493, 0.111085, 0.09809, 0.09595, 0.112627, 0.102235, 0.104039, 0.103061, 0.111067, 0.333123, 0.349377]"
CCOc1ccc(NC2=NC(C)(C)N=C(N)N2)cc1,"[-0.364048, 0.120113, -0.258164, 0.244348, -0.204354, -0.149965, 0.205727, -0.453346, 0.531958, -0.561612, 0.507577, -0.416244, -0.418124, -0.622582, 0.594085, -0.723928, -0.526603, -0.180122, -0.24039, 0.115352, 0.114538, 0.112012, 0.054639, 0.053876, 0.128952, 0.119726, 0.294047, 0.11756, 0.116926, 0.117751, 0.120487, 0.11802, 0.116891, 0.330043, 0.335506, 0.312802, 0.120045, 0.116503]"
O=C(N)Cc1c2c(O)cccc2n(Cc2ccccc2)c1C,"[-0.561699, 0.649704, -0.697341, -0.286336, -0.076498, -0.176223, 0.309911, -0.519996, -0.272597, -0.081329, -0.245562, 0.127858, -0.085123, -0.060673, 0.076254, -0.15822, -0.090311, -0.111001, -0.089913, -0.137576, 0.134246, -0.379039, 0.350508, 0.351914, 0.13043, 0.117462, 0.357865, 0.121117, 0.099844, 0.112092, 0.090219, 0.099683, 0.106309, 0.101549, 0.104988, 0.106685, 0.103512, 0.129942, 0.122141, 0.125203]"
Clc1ccc(S(=O)(=O)N2C(C(=O)NN)SCC2)cc1,"[-0.118393, 0.175003, -0.146884, -0.055687, -0.115257, 1.10662, -0.549263, -0.552655, -0.299835, -0.015197, 0.477443, -0.534163, -0.265478, -0.513169, -0.147931, -0.151245, -0.001553, -0.049655, -0.145946, 0.137517, 0.130113, 0.114311, 0.285488, 0.27925, 0.279539, 0.106242, 0.118177, 0.089919, 0.100026, 0.125158, 0.137501]"
Cc1nc2ccc(Br)cn2c1C(C)N,"[-0.377332, 0.212987, -0.518342, 0.273166, -0.164896, -0.1354, 0.05573, -0.115801, -0.066338, 0.020523, -0.067971, 0.23179, -0.387771, -0.708149, 0.119286, 0.135172, 0.122474, 0.146779, 0.127926, 0.125212, 0.049641, 0.115615, 0.116989, 0.118962, 0.288637, 0.281111]"
O=c1n(C)c2ncc3c(c2c(=O)n1C)C(=O)C1=C(C3=O)C2CC1CC2,"[-0.541431, 0.577069, -0.153228, -0.207197, 0.337767, -0.374569, 0.144136, -0.13917, 0.029636, -0.192587, 0.499177, -0.483773, -0.186404, -0.208159, 0.398929, -0.398869, -0.046178, -0.049278, 0.403597, -0.444597, -0.000886, -0.197316, 0.006521, -0.161286, -0.15821, 0.133602, 0.117696, 0.117485, 0.10203, 0.12538, 0.127632, 0.118931, 0.082948, 0.091861, 0.103251, 0.084618, 0.087654, 0.083539, 0.082576, 0.087101]"
O=C1[C@@]2(OC)[C@](COC)([C@H]2[C@@]2(C)O[C@@H]2CC=C(C)C)CC1,"[-0.469338, 0.442091, 0.102042, -0.242662, -0.129225, 0.027647, 0.024216, -0.254821, -0.128022, -0.238766, 0.26961, -0.411891, -0.311148, 0.068164, -0.148575, -0.218406, 0.185932, -0.372458, -0.38232, -0.148131, -0.264592, 0.1005, 0.089438, 0.081381, 0.056325, 0.070714, 0.074926, 0.098471, 0.078475, 0.124465, 0.123779, 0.13184, 0.130042, 0.062586, 0.091224, 0.088109, 0.093046, 0.118006, 0.115535, 0.118416, 0.114258, 0.111824, 0.114183, 0.092484, 0.085871, 0.118245, 0.116509]"
CC(C)C(C(=O)N1CCNCC1)c1ccc(Cl)s1,"[-0.364569, 0.120684, -0.371123, -0.154048, 0.474327, -0.53636, -0.171779, -0.051556, 0.006397, -0.453415, -0.012626, -0.04513, 0.033095, -0.1664, -0.195675, 0.03638, -0.085986, 0.047367, 0.10687, 0.102175, 0.110739, 0.043536, 0.112312, 0.109823, 0.106821, 0.089702, 0.085297, 0.077101, 0.06571, 0.054325, 0.252661, 0.062389, 0.084386, 0.070075, 0.092685, 0.125628, 0.138185]"
ClCCN(N=O)C(=O)N(CC(=O)NCCCl)C,"[-0.161668, -0.058481, -0.060721, -0.088164, 0.121615, -0.309519, 0.522257, -0.550131, -0.105423, -0.158389, 0.547662, -0.55746, -0.410637, 0.015333, -0.061533, -0.196664, -0.227842, 0.126406, 0.11381, 0.114412, 0.11986, 0.117023, 0.122267, 0.292585, 0.086351, 0.086501, 0.106391, 0.109585, 0.102299, 0.108527, 0.13375]"
S=P1(SCC)N=C(N2CCOCC2)C(C#N)=C2N1CCC2,"[-0.534722, 0.795933, -0.208911, -0.057288, -0.315738, -0.606632, 0.402364, -0.144983, -0.07364, 0.046255, -0.306061, 0.044438, -0.061507, -0.279428, 0.298679, -0.484211, 0.300115, -0.251275, 0.008839, -0.12496, -0.195857, 0.094197, 0.099964, 0.11093, 0.118861, 0.114871, 0.094919, 0.079056, 0.054882, 0.080775, 0.078109, 0.055479, 0.098415, 0.079975, 0.084207, 0.076711, 0.092135, 0.091921, 0.121572, 0.121612]"
Cn1cc(S(=O)(=O)NC(c2ccccc2)C2CC2)c(=O)n(C)c1=O,"[-0.216845, -0.055435, 0.107031, -0.351298, 1.202007, -0.563595, -0.569182, -0.587735, 0.124402, 0.050998, -0.145121, -0.08982, -0.105295, -0.092451, -0.136503, -0.057969, -0.22576, -0.238239, 0.518651, -0.504822, -0.175174, -0.204501, 0.564648, -0.549056, 0.124103, 0.114738, 0.131022, 0.103889, 0.318946, 0.071391, 0.111628, 0.104719, 0.104285, 0.102224, 0.108438, 0.091852, 0.105745, 0.113763, 0.106764, 0.115027, 0.120588, 0.128998, 0.122944]"
CC(C)(C)NCC1(O)C2CN3CCN(C2)CC1(c1ccccc1)C3,"[-0.395966, 0.381301, -0.422928, -0.407276, -0.478937, -0.060352, 0.263088, -0.552171, -0.120615, -0.047581, -0.202371, -0.056492, -0.053155, -0.199833, -0.045031, -0.074568, -0.028104, 0.071802, -0.150354, -0.101334, -0.110231, -0.098516, -0.135342, -0.07767, 0.115629, 0.114393, 0.110987, 0.116146, 0.110292, 0.109518, 0.108866, 0.112148, 0.111983, 0.223546, 0.082763, 0.038983, 0.361184, 0.082559, 0.054272, 0.085481, 0.064809, 0.059146, 0.059856, 0.061128, 0.074932, 0.060083, 0.079957, 0.062728, 0.097855, 0.099982, 0.099526, 0.098629, 0.103992, 0.08244, 0.058819]"
COC(C)c1noc(CN(C)C2(C(N)=O)CCCC2)n1,"[-0.1374, -0.263425, 0.178508, -0.392705, 0.272311, -0.262689, -0.094525, 0.405476, -0.135388, -0.182015, -0.224837, 0.092009, 0.556877, -0.672471, -0.569959, -0.186914, -0.118587, -0.116139, -0.1896, -0.502211, 0.084797, 0.082889, 0.106126, 0.061144, 0.122135, 0.124168, 0.126944, 0.116156, 0.109831, 0.107101, 0.088501, 0.098773, 0.32434, 0.348537, 0.096957, 0.080262, 0.078479, 0.062625, 0.060963, 0.078384, 0.086127, 0.098445]"
CCN(CC)CCCn1nc(N)c2cc(N)cc(N)c12,"[-0.353098, 0.022521, -0.223942, 0.01615, -0.362781, -0.02021, -0.178765, -0.035561, -0.007267, -0.439765, 0.343883, -0.666391, -0.069906, -0.310046, 0.30961, -0.678403, -0.367131, 0.26032, -0.646081, -0.028466, 0.10003, 0.104538, 0.103476, 0.061313, 0.037675, 0.054113, 0.059675, 0.101993, 0.1093, 0.104259, 0.067337, 0.044967, 0.085783, 0.074082, 0.062627, 0.087689, 0.326774, 0.326882, 0.119051, 0.32284, 0.311762, 0.131063, 0.323112, 0.314989]"
CC(C)Nc1ncccc1C(=O)Nc1nc2cc(Cl)ccc2n1C,"[-0.391681, 0.260543, -0.394542, -0.389362, 0.390884, -0.422588, 0.143023, -0.219798, -0.035507, -0.232901, 0.54987, -0.524358, -0.471191, 0.436466, -0.535732, 0.177511, -0.229479, 0.147572, -0.154354, -0.171939, -0.156458, 0.067322, -0.056806, -0.207114, 0.11616, 0.113017, 0.113318, 0.048893, 0.114622, 0.11327, 0.114094, 0.286054, 0.083672, 0.119383, 0.113036, 0.332052, 0.146163, 0.125836, 0.123471, 0.122814, 0.11723, 0.117537]"
Cc1cc(C)c2c(C(=N)N)c3c(nc2c1)CCN(C)C3,"[-0.371144, 0.18053, -0.235161, 0.137767, -0.376945, -0.074537, -0.036409, 0.522146, -0.749309, -0.686968, -0.030774, 0.251213, -0.426831, 0.216367, -0.254684, -0.222664, -0.021232, -0.177281, -0.228327, -0.058834, 0.116365, 0.119858, 0.1191, 0.112081, 0.107631, 0.122725, 0.11504, 0.304964, 0.336026, 0.331335, 0.120514, 0.101402, 0.102933, 0.075701, 0.049491, 0.101848, 0.07754, 0.098644, 0.058091, 0.071789]"
CC(n1nnc2ccccc12)n1nnc2ccccc12,"[-0.405326, 0.228534, -0.018879, -0.091756, -0.242559, 0.10452, -0.12371, -0.103768, -0.074437, -0.172284, 0.084659, -0.004484, -0.103688, -0.251216, 0.112052, -0.131348, -0.105075, -0.072165, -0.166671, 0.082642, 0.145331, 0.149369, 0.133685, 0.096881, 0.13043, 0.110026, 0.112754, 0.120527, 0.130541, 0.111294, 0.109691, 0.10443]"
C[C@@H]1CCN2C(=O)C(C(=O)O)=CNC2=C1C=Nc1ccccc1,"[-0.363943, 0.069364, -0.188769, -0.015517, -0.150855, 0.503517, -0.534464, -0.351823, 0.6597, -0.581644, -0.541698, 0.175567, -0.263076, 0.284121, -0.209286, 0.137773, -0.364901, 0.21688, -0.190136, -0.080795, -0.129938, -0.081066, -0.198026, 0.110294, 0.102912, 0.114118, 0.052297, 0.098681, 0.094068, 0.101244, 0.085537, 0.391151, 0.136961, 0.286614, 0.07986, 0.116063, 0.102931, 0.103666, 0.105055, 0.117561]"
CC(C)(C#CC#CC(C)(C)OCCC#N)OCCC#N,"[-0.432284, 0.416006, -0.433206, -0.111249, -0.055559, -0.052904, -0.112474, 0.417484, -0.435314, -0.432606, -0.334092, 0.082572, -0.196649, 0.33495, -0.481906, -0.33308, 0.077168, -0.196277, 0.336679, -0.4829, 0.135402, 0.138284, 0.12665, 0.126047, 0.138992, 0.134754, 0.139099, 0.12706, 0.134999, 0.127052, 0.134709, 0.138413, 0.061591, 0.063619, 0.143598, 0.141858, 0.064112, 0.064025, 0.142542, 0.142833]"
O=C1NC(c2ccccc2F)Nc2sc3c(c21)CCCC3,"[-0.583957, 0.566122, -0.483036, 0.30549, -0.131886, -0.110902, -0.11994, -0.061628, -0.223435, 0.27142, -0.141439, -0.393679, 0.189162, -0.040024, -0.052294, 0.051672, -0.273553, -0.144477, -0.123134, -0.116911, -0.140081, 0.313508, 0.047819, 0.110138, 0.1097, 0.109513, 0.140684, 0.311068, 0.08254, 0.091015, 0.069637, 0.069602, 0.069186, 0.072852, 0.076162, 0.083084]"
Cn1nc(CN2CCC3(CC2)C(O)CC3O)c2c(Cl)cccc12,"[-0.242928, 0.154116, -0.332573, 0.139116, -0.08579, -0.216378, -0.018753, -0.206526, 0.005321, -0.190026, -0.016035, 0.218664, -0.554258, -0.321896, 0.221561, -0.56177, -0.142914, 0.139105, -0.09112, -0.199374, -0.066816, -0.187463, 0.103785, 0.136754, 0.115524, 0.116794, 0.091116, 0.055791, 0.062327, 0.060754, 0.067323, 0.066892, 0.080779, 0.08694, 0.053019, 0.057166, 0.045593, 0.366117, 0.100338, 0.108838, 0.047707, 0.369886, 0.128702, 0.113981, 0.12061]"
CN(C)C1CCC(NCc2c(-c3ccccc3)nn(C)c2Cl)C1,"[-0.225291, -0.174218, -0.230696, 0.118907, -0.172679, -0.18781, 0.184936, -0.466016, 0.018295, -0.134179, 0.098848, 0.06784, -0.12655, -0.093696, -0.106516, -0.093775, -0.139689, -0.366165, 0.16635, -0.244955, 0.067117, -0.051143, -0.242578, 0.073286, 0.09486, 0.099001, 0.071402, 0.099092, 0.098821, 0.01126, 0.073139, 0.079549, 0.080102, 0.073457, 0.039333, 0.240713, 0.058109, 0.070737, 0.108659, 0.10402, 0.1028, 0.103434, 0.110031, 0.141562, 0.117105, 0.116443, 0.091696, 0.07505]"
S(=O)(=O)(c1nnnn1C1CCCCC1)Cc1ccc(C#N)cc1,"[1.075148, -0.535672, -0.551544, 0.033576, -0.266531, -0.073331, -0.112472, 0.103988, 0.10105, -0.178248, -0.112603, -0.124677, -0.119283, -0.179591, -0.34527, 0.133904, -0.126295, -0.098544, 0.052059, 0.273338, -0.437075, -0.094465, -0.126254, 0.078707, 0.084947, 0.089938, 0.068332, 0.076721, 0.069016, 0.065836, 0.064507, 0.077979, 0.090427, 0.094261, 0.16489, 0.165978, 0.125123, 0.131237, 0.128543, 0.132353]"
O=C(O)c1nnn(-c2ccccc2Br)c1-c1cccs1,"[-0.545976, 0.654076, -0.534638, -0.073194, -0.192159, -0.115322, 0.051822, 0.086718, -0.132141, -0.078207, -0.063835, -0.122924, 0.039427, -0.069128, 0.099355, -0.05528, -0.11358, -0.110551, -0.168346, 0.084855, 0.424652, 0.137975, 0.118698, 0.118877, 0.130705, 0.142021, 0.129885, 0.156218]"
Cc1nn(C)c(Cl)c1CS(=O)(=O)c1nnc(NC2CC2)s1,"[-0.382492, 0.217611, -0.381578, 0.163191, -0.241552, 0.088902, -0.049486, -0.125236, -0.289836, 1.087791, -0.574108, -0.565987, -0.075306, -0.154586, -0.310945, 0.296388, -0.344991, 0.149914, -0.266422, -0.260152, 0.041207, 0.13361, 0.128551, 0.13339, 0.117472, 0.119918, 0.141012, 0.155173, 0.146107, 0.315658, 0.086697, 0.124467, 0.125235, 0.124812, 0.125572]"
CCc1ccc(C(NCC2CC2)C(=O)OC)s1,"[-0.320231, -0.102817, 0.042869, -0.200151, -0.17919, -0.006185, -0.00595, -0.434469, 0.007339, -0.015562, -0.241732, -0.247619, 0.56882, -0.513666, -0.243859, -0.124771, 0.001718, 0.102233, 0.101679, 0.10094, 0.09063, 0.082982, 0.12558, 0.128475, 0.086871, 0.24152, 0.046894, 0.062413, 0.081785, 0.110028, 0.110535, 0.109505, 0.10932, 0.106889, 0.103995, 0.113184]"
Cc1cc(S(N)(=O)=O)n(Cc2ccccc2Cl)n1,"[-0.383642, 0.257849, -0.279221, -0.113923, 1.225505, -0.811708, -0.569105, -0.585215, 0.169642, -0.109465, 0.024674, -0.128774, -0.100803, -0.079614, -0.160218, 0.104773, -0.103426, -0.340259, 0.130634, 0.133395, 0.130031, 0.161578, 0.365845, 0.361901, 0.126171, 0.108884, 0.115528, 0.108147, 0.112256, 0.128561]"
O=C1O[C@@H]([C@H]2O[C@@H]2c2ccccc2)[C@@H](OC(=O)C)C=C1,"[-0.528974, 0.617383, -0.298087, 0.109617, 0.052756, -0.308329, 0.080476, 0.050197, -0.144051, -0.091236, -0.108854, -0.096483, -0.13913, 0.124837, -0.309223, 0.692431, -0.542806, -0.499843, -0.065204, -0.248506, 0.078348, 0.086277, 0.093734, 0.112437, 0.100365, 0.103322, 0.105402, 0.108711, 0.084548, 0.165037, 0.166097, 0.15652, 0.132267, 0.159967]"
N#CNC(=NC(CC)(C)C)NCc1ccc(C#N)cc1,"[-0.530923, 0.445382, -0.411912, 0.505737, -0.540193, 0.358348, -0.143457, -0.324641, -0.411121, -0.413559, -0.432114, -0.009226, 0.101586, -0.12696, -0.098493, 0.039675, 0.275482, -0.451062, -0.100295, -0.143355, 0.321486, 0.07457, 0.07343, 0.099911, 0.103093, 0.096734, 0.121334, 0.121541, 0.10983, 0.106202, 0.12108, 0.122285, 0.285597, 0.093397, 0.070906, 0.117028, 0.124923, 0.125854, 0.121901]"
O=C(O)c1c(I)cccc1OC(F)(F)F,"[-0.487934, 0.65419, -0.526516, -0.204642, 0.061013, -0.047763, -0.121806, -0.038279, -0.185177, 0.265599, -0.400367, 0.961491, -0.24347, -0.241634, -0.260557, 0.42021, 0.126151, 0.119975, 0.149516]"
Cn1nnc(CN)c1-c1ccc(Br)o1,"[-0.245203, 0.18418, -0.178105, -0.285617, 0.074082, 0.037561, -0.671076, -0.053805, 0.183225, -0.208495, -0.222885, 0.195861, -0.061745, -0.173828, 0.12446, 0.126932, 0.134349, 0.075225, 0.076324, 0.285873, 0.285303, 0.14947, 0.167917]"
O=C(O[C@@H]1C[C@@H]2N(C)N(C)[C@H](C1)CC2)[C@H](c1ccccc1)CO,"[-0.533669, 0.607151, -0.317213, 0.225769, -0.253845, 0.114232, -0.128741, -0.264135, -0.110569, -0.261665, 0.09975, -0.250728, -0.168318, -0.176601, -0.20959, 0.085803, -0.145954, -0.089981, -0.104425, -0.091587, -0.151227, 0.106651, -0.537994, 0.044827, 0.092509, 0.095441, 0.056991, 0.084103, 0.103322, 0.099155, 0.101514, 0.102617, 0.085831, 0.048154, 0.094805, 0.09463, 0.085319, 0.074473, 0.083309, 0.077058, 0.108372, 0.112168, 0.106179, 0.104797, 0.105908, 0.108547, 0.078218, 0.048675, 0.359963]"
CC(C)(C)c1cc(C(=O)NCCc2ccccc2)nc2[nH][nH]c(=O)c12,"[-0.387713, 0.231256, -0.386398, -0.389024, 0.146056, -0.241951, 0.164251, 0.498541, -0.551385, -0.401458, 0.038262, -0.204565, 0.110604, -0.155769, -0.094549, -0.113709, -0.09368, -0.163052, -0.429066, 0.346123, -0.274942, -0.317499, 0.507629, -0.532105, -0.227161, 0.106456, 0.116729, 0.115279, 0.115611, 0.10994, 0.112164, 0.108965, 0.114368, 0.119051, 0.129253, 0.308344, 0.07661, 0.076694, 0.096195, 0.089339, 0.108509, 0.103525, 0.102761, 0.099766, 0.104909, 0.297598, 0.309242]"
CCC(C)NC(=O)Cn1nc2c(N3CCCCCC3)nccn2c1=O,"[-0.324118, -0.130319, 0.213019, -0.400094, -0.457493, 0.548844, -0.556291, -0.165106, -0.047334, -0.340021, 0.182009, 0.259314, -0.110825, -0.024317, -0.145856, -0.119335, -0.124363, -0.141248, -0.026275, -0.396037, -0.005723, -0.07605, -0.104391, 0.533993, -0.544278, 0.105166, 0.100441, 0.102076, 0.078093, 0.075072, 0.048079, 0.116244, 0.11865, 0.116182, 0.307219, 0.119819, 0.134543, 0.074093, 0.069429, 0.077316, 0.069054, 0.065863, 0.071719, 0.065654, 0.068191, 0.072715, 0.084183, 0.067391, 0.063248, 0.106011, 0.125842]"
O=C1C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(=O)C=C1,"[-0.412493, 0.436894, -0.007157, 0.116766, -0.305765, 0.092282, 0.073868, -0.5678, 0.114338, -0.535865, 0.105185, -0.558098, 0.129328, -0.559264, -0.214683, 0.481636, -0.444523, -0.165268, -0.157824, 0.067041, 0.057111, 0.048431, 0.074193, 0.353192, 0.064477, 0.387531, 0.060119, 0.38338, 0.065512, 0.381337, 0.146159, 0.143701, 0.146258]"
CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)N1Cc3ccccc3NC1=O)C2,"[-0.230443, -0.220997, 0.126067, -0.187968, -0.184489, 0.126497, -0.236972, 0.230069, -0.309823, 0.696789, -0.581109, -0.28594, -0.01853, -0.022061, -0.124006, -0.126944, -0.085262, -0.206626, 0.201979, -0.444202, 0.656501, -0.587258, -0.246652, 0.096741, 0.097047, 0.079084, 0.054974, 0.079541, 0.070007, 0.069923, 0.080357, 0.051607, 0.087418, 0.099602, 0.044854, 0.08634, 0.098006, 0.11343, 0.104894, 0.108681, 0.124728, 0.331017, 0.092873, 0.090257]"
CC1CC=C(N(C)c2ccccc2)c2ncc(C(=O)O)c(=O)n21,"[-0.389586, 0.175764, -0.190597, -0.083098, 0.039627, -0.155068, -0.218905, 0.190126, -0.202285, -0.076333, -0.141022, -0.076652, -0.203645, 0.321009, -0.398432, 0.167941, -0.286216, 0.671548, -0.553114, -0.573021, 0.505151, -0.523912, -0.163302, 0.130076, 0.11316, 0.127155, 0.076935, 0.108289, 0.118108, 0.130879, 0.10734, 0.088347, 0.111537, 0.093594, 0.103653, 0.09943, 0.103185, 0.113354, 0.108014, 0.430965]"
NC1=CC(N)=NS(=O)(=O)N1CCc1ccccc1,"[-0.651008, 0.487475, -0.566779, 0.556444, -0.659724, -0.664311, 1.266946, -0.578524, -0.589726, -0.329392, 0.006422, -0.204125, 0.108285, -0.16441, -0.091584, -0.113267, -0.090749, -0.15423, 0.341843, 0.354337, 0.151532, 0.345511, 0.347231, 0.078736, 0.092596, 0.086611, 0.105299, 0.105617, 0.100643, 0.104537, 0.103711, 0.114053]"
CS(=O)(=O)Nc1cc(OC2CC2)cnc1C#N,"[-0.539286, 1.255739, -0.551706, -0.575922, -0.549783, 0.217621, -0.264172, 0.257723, -0.230376, 0.156076, -0.260875, -0.268841, -0.050598, -0.282442, 0.078278, 0.272671, -0.428624, 0.187522, 0.187934, 0.196041, 0.331944, 0.156135, 0.075311, 0.13293, 0.123026, 0.12871, 0.131709, 0.113255]"
O=C1OCCN1C(=O)[C@@H]1N(c2ccccc2)N=C(c2ccccc2)[C@H]1C,"[-0.536094, 0.685914, -0.302387, 0.061924, -0.04465, -0.265397, 0.506114, -0.48729, -0.061853, -0.021511, 0.158043, -0.202356, -0.071013, -0.135363, -0.074096, -0.18923, -0.274622, 0.137119, 0.033353, -0.131519, -0.094493, -0.09395, -0.09206, -0.121317, -0.014454, -0.346257, 0.087081, 0.087262, 0.083386, 0.092031, 0.099769, 0.116704, 0.105533, 0.104063, 0.103765, 0.112621, 0.107265, 0.108548, 0.1072, 0.109442, 0.111953, 0.080742, 0.115066, 0.120303, 0.124712]"
Cc1cccc2sc(=NC(=O)c3ccnn3C)n(C)c12,"[-0.369894, 0.096094, -0.161073, -0.100113, -0.131375, -0.026141, 0.007506, 0.314477, -0.543156, 0.533241, -0.530024, -0.031327, -0.233775, -0.024539, -0.322746, 0.222287, -0.248946, -0.032996, -0.199847, 0.065695, 0.119234, 0.124998, 0.119167, 0.111242, 0.11231, 0.124806, 0.143386, 0.122536, 0.124027, 0.122055, 0.128707, 0.12625, 0.119652, 0.11828]"
CCCSc1nc2c(c(=O)[nH]1)C(c1ccc(O)cc1)CC(=O)N2,"[-0.323212, -0.066379, -0.121678, -0.10444, 0.377865, -0.500239, 0.387428, -0.280069, 0.539911, -0.556691, -0.403714, 0.034684, 0.04196, -0.107389, -0.258183, 0.323656, -0.517686, -0.224866, -0.118206, -0.297305, 0.613171, -0.562305, -0.419294, 0.10701, 0.104351, 0.104587, 0.076264, 0.075623, 0.102931, 0.102672, 0.33623, 0.072778, 0.104609, 0.124102, 0.404267, 0.130934, 0.100489, 0.129011, 0.135077, 0.332048]"
CN(O)C(=O)CS[C@H](c1ccccc1)P(=O)(O)O,"[-0.253397, 0.008612, -0.453949, 0.498041, -0.540715, -0.289909, -0.049997, -0.315665, 0.093681, -0.147851, -0.093988, -0.100861, -0.09119, -0.134178, 1.370318, -0.81373, -0.696591, -0.678956, 0.129116, 0.127933, 0.116539, 0.379645, 0.166442, 0.142593, 0.146208, 0.114568, 0.110649, 0.109408, 0.111923, 0.104988, 0.465242, 0.465072]"
N#Cc1c(-c2ccc(Cl)cc2)cc(O)n(N)c1=O,"[-0.464831, 0.305879, -0.21012, 0.146247, 0.049193, -0.105174, -0.153829, 0.157206, -0.139927, -0.149157, -0.108111, -0.408014, 0.430286, -0.462578, 0.00222, -0.516871, 0.444188, -0.535539, 0.119926, 0.134701, 0.131194, 0.120271, 0.161247, 0.435277, 0.306565, 0.30975]"
COC(=O)C=c1sc2nc3sc4c(c3c(=O)n2c1=O)CCCC4,"[-0.128508, -0.245566, 0.607732, -0.513853, -0.234462, -0.031211, 0.057027, 0.297746, -0.389684, 0.167192, 0.046465, -0.016843, 0.052094, -0.211035, 0.542701, -0.475474, -0.249493, 0.529538, -0.420723, -0.151714, -0.12685, -0.116685, -0.148605, 0.108983, 0.114693, 0.108021, 0.15887, 0.089991, 0.094321, 0.076004, 0.074053, 0.075389, 0.076673, 0.089439, 0.093775]"
CC(C)(C#N)C(O)(c1ccccc1)c1ccccc1,"[-0.387183, 0.121408, -0.381929, 0.281354, -0.459222, 0.220937, -0.54697, 0.028703, -0.111498, -0.097128, -0.102862, -0.08807, -0.135274, 0.013305, -0.132864, -0.094309, -0.101169, -0.089931, -0.118889, 0.122759, 0.140971, 0.126903, 0.128982, 0.130668, 0.122896, 0.363726, 0.110246, 0.105194, 0.104047, 0.103213, 0.10102, 0.101872, 0.10696, 0.105403, 0.104336, 0.102395]"
CCC1Cc2c(Cl)c(Cl)c(O)c(CN)c2C1,"[-0.325716, -0.111323, 0.051007, -0.185924, -0.016481, 0.05103, -0.096667, -0.063252, -0.089356, 0.218691, -0.454006, -0.102604, 0.056752, -0.682498, 0.041845, -0.196674, 0.097197, 0.098311, 0.099593, 0.071011, 0.065217, 0.050636, 0.0837, 0.084046, 0.386233, 0.070832, 0.069058, 0.276761, 0.277488, 0.087097, 0.087993]"
C[C@H]1CCc2ccccc2N1C(=N)Nc1ccccc1,"[-0.390726, 0.18336, -0.18206, -0.150141, 0.021251, -0.144161, -0.126463, -0.09842, -0.176759, 0.150528, -0.267196, 0.554059, -0.76217, -0.473398, 0.241804, -0.182868, -0.075373, -0.132997, -0.080662, -0.21322, 0.107296, 0.115619, 0.114519, 0.051085, 0.08242, 0.086628, 0.079345, 0.090132, 0.102989, 0.09875, 0.10165, 0.112239, 0.313938, 0.310265, 0.112785, 0.103884, 0.101228, 0.102562, 0.118279]"
Nc1ccccc1-c1ccc(C2(C(=O)O)CC2)cc1,"[-0.657516, 0.255261, -0.229482, -0.085313, -0.153632, -0.124547, -0.064442, 0.078041, -0.138219, -0.12963, 0.063942, -0.027798, 0.662375, -0.564666, -0.543037, -0.231261, -0.23263, -0.137152, -0.139611, 0.302725, 0.317019, 0.116635, 0.102243, 0.100527, 0.105281, 0.113929, 0.110391, 0.418879, 0.12213, 0.12346, 0.122453, 0.120855, 0.111972, 0.11082]"
CCCCSc1nc(N)cc(NCC2(O)CCNC2)n1,"[-0.328335, -0.074364, -0.133544, -0.110054, -0.19104, 0.405581, -0.514495, 0.497685, -0.710779, -0.41237, 0.436401, -0.3579, -0.061845, 0.319244, -0.585461, -0.245318, 0.035661, -0.437329, -0.077903, -0.510509, 0.097083, 0.10006, 0.097013, 0.062285, 0.062275, 0.072894, 0.071735, 0.097114, 0.105435, 0.320436, 0.323264, 0.142719, 0.288466, 0.08484, 0.085361, 0.382458, 0.094735, 0.096806, 0.058524, 0.043134, 0.23646, 0.080389, 0.053188]"
CC(=O)OC1N=C(c2ccccc2)c2ccccc2NC1=O,"[-0.497081, 0.70198, -0.548031, -0.324447, 0.202566, -0.394992, 0.225512, 0.023376, -0.117594, -0.098711, -0.090001, -0.092843, -0.111772, -0.082566, -0.093853, -0.112042, -0.064277, -0.193109, 0.210149, -0.418159, 0.505623, -0.519751, 0.164466, 0.150291, 0.164837, 0.074645, 0.105107, 0.107827, 0.105763, 0.10777, 0.110957, 0.113235, 0.113668, 0.112222, 0.126699, 0.33254]"
S(=O)(=O)(N1CC2(SCC1)CCCCC2)c1nc(C)n(C)c1,"[1.109975, -0.580236, -0.564324, -0.299363, -0.076328, 0.134662, -0.21646, -0.144056, 0.001759, -0.181127, -0.118341, -0.122278, -0.114815, -0.1844, -0.062781, -0.435546, 0.342916, -0.419176, 0.030093, -0.22312, -0.104762, 0.098756, 0.077205, 0.099218, 0.127229, 0.067529, 0.070241, 0.081489, 0.085607, 0.068589, 0.073339, 0.063011, 0.064814, 0.064881, 0.07413, 0.081579, 0.080329, 0.138436, 0.154315, 0.139877, 0.134337, 0.118387, 0.117851, 0.146558]"
O=C(N)C1(C)c2c(CO)n(-c3ccccc3)c(C)c2C(C)(C)C1,"[-0.568687, 0.593429, -0.707673, 0.069402, -0.375256, -0.122865, 0.026717, 0.074782, -0.556375, -0.115148, 0.190128, -0.16472, -0.083935, -0.103446, -0.084149, -0.170267, 0.136237, -0.381714, -0.149169, 0.236873, -0.380758, -0.384132, -0.219795, 0.345387, 0.332544, 0.115928, 0.119652, 0.109197, 0.066411, 0.064433, 0.353711, 0.121067, 0.106503, 0.102695, 0.107466, 0.126016, 0.118337, 0.11486, 0.130466, 0.105384, 0.107098, 0.105535, 0.104775, 0.106767, 0.105184, 0.08891, 0.082195]"
O=C(O)c1ccccc1P(c1ccccc1)c1ccccc1,"[-0.557115, 0.648352, -0.542637, -0.061355, -0.110685, -0.07654, -0.088821, -0.08861, -0.059504, 0.048661, -0.044524, -0.111881, -0.096354, -0.10786, -0.093163, -0.112479, -0.045059, -0.10071, -0.098149, -0.09293, -0.097421, -0.109316, 0.438633, 0.125228, 0.114968, 0.113851, 0.113012, 0.107678, 0.111587, 0.108932, 0.111259, 0.109932, 0.105744, 0.108908, 0.107272, 0.112181, 0.108915]"
Cc1ccccc1C1(CC(=O)O)CCOC(C)(C)C1,"[-0.371272, 0.111363, -0.158047, -0.102665, -0.108442, -0.147284, -0.008267, 0.167313, -0.353994, 0.707808, -0.557302, -0.558924, -0.237599, 0.079062, -0.333557, 0.388857, -0.424937, -0.43241, -0.28363, 0.120032, 0.108079, 0.119125, 0.103881, 0.099719, 0.103251, 0.097194, 0.121034, 0.139832, 0.41897, 0.089676, 0.095268, 0.036503, 0.069183, 0.11875, 0.1211, 0.116841, 0.12265, 0.111722, 0.118761, 0.103061, 0.089295]"
Cn1ncn(-c2ccc(Cl)c3c2OC(C)(C)C3=O)c1=O,"[-0.22844, -0.004242, -0.329809, 0.108911, -0.142174, 0.080908, -0.100282, -0.183078, 0.174975, -0.089605, -0.21789, 0.194969, -0.255623, 0.288998, -0.409949, -0.412505, 0.380673, -0.438457, 0.525703, -0.546969, 0.129613, 0.114095, 0.12452, 0.136096, 0.144451, 0.139689, 0.134976, 0.132581, 0.138973, 0.138944, 0.135362, 0.134588]"
CCC(N)C(c1ccccc1Cl)n1cccn1,"[-0.312008, -0.166602, 0.171525, -0.705679, 0.01821, 0.004532, -0.118515, -0.091901, -0.074261, -0.159504, 0.100059, -0.080881, 0.118731, -0.07205, -0.243743, -0.011637, -0.329744, 0.097737, 0.091627, 0.102864, 0.075223, 0.061692, 0.050255, 0.288158, 0.26535, 0.08091, 0.118833, 0.110569, 0.114242, 0.127503, 0.11063, 0.139967, 0.117906]"
CN1CCC(N(C)C(CN2CCNCC2)c2cccs2)CC1,"[-0.238387, -0.210341, -0.010504, -0.205662, 0.127882, -0.22186, -0.223182, 0.055424, -0.090363, -0.183429, -0.052232, -0.00152, -0.458886, -0.004016, -0.048886, 0.006581, -0.186121, -0.124617, -0.211528, 0.039176, -0.201645, -0.020885, 0.096324, 0.100525, 0.077706, 0.056805, 0.044355, 0.088192, 0.079762, 0.019788, 0.082864, 0.095492, 0.104652, 0.066641, 0.06843, 0.076782, 0.042608, 0.061593, 0.067158, 0.061264, 0.233152, 0.060059, 0.068383, 0.040479, 0.070832, 0.125767, 0.12307, 0.151108, 0.087192, 0.088008, 0.050206, 0.075805]"
ClCC(OC(=O)Cn1c2c(sc1=O)cccc2)CCl,"[-0.142963, -0.120062, 0.186424, -0.302008, 0.605445, -0.507478, -0.158898, -0.148206, 0.126849, -0.021359, -0.046344, 0.441712, -0.479799, -0.119764, -0.108491, -0.076296, -0.175066, -0.099747, -0.161981, 0.118566, 0.117802, 0.073768, 0.130438, 0.15005, 0.123763, 0.11052, 0.110835, 0.121263, 0.123549, 0.127478]"
CC1CN(CC(=O)Nc2c(C#N)oc3ccccc23)CC(C)O1,"[-0.406632, 0.233935, -0.114259, -0.166742, -0.178669, 0.575109, -0.561098, -0.419235, 0.124845, 0.073347, 0.258282, -0.395653, -0.174135, 0.226093, -0.194272, -0.066314, -0.107254, -0.09955, -0.086889, -0.110111, 0.237758, -0.410153, -0.346911, 0.117897, 0.115896, 0.110933, 0.031953, 0.080942, 0.067214, 0.095346, 0.107186, 0.335338, 0.147916, 0.113564, 0.113154, 0.122802, 0.088973, 0.075142, 0.039167, 0.118067, 0.10808, 0.118938]"
O=C(OC)[C@]1(C)[C@@H]2C=Cc3c(cc(O)c(N)c3)[C@@]2(C)CCC1,"[-0.520819, 0.566371, -0.245756, -0.123015, 0.038209, -0.373822, -0.039102, -0.140997, -0.163051, 0.052467, 0.006766, -0.295052, 0.205887, -0.494726, 0.178166, -0.666265, -0.267494, 0.135977, -0.385704, -0.176247, -0.116431, -0.180768, 0.100944, 0.107849, 0.102414, 0.118784, 0.116254, 0.11969, 0.074544, 0.100906, 0.105557, 0.123473, 0.399244, 0.32566, 0.317399, 0.120927, 0.107719, 0.111709, 0.104334, 0.070285, 0.078172, 0.064666, 0.074775, 0.080132, 0.079969]"
CCOc1ccc2c(c1)c(C(C)O)c(Cl)n2C,"[-0.366106, 0.119988, -0.260283, 0.242783, -0.247957, -0.161026, 0.086775, 0.00232, -0.268061, -0.165726, 0.314103, -0.419848, -0.583948, 0.138921, -0.078984, -0.044272, -0.213601, 0.110907, 0.114805, 0.115699, 0.054437, 0.0538, 0.113843, 0.113208, 0.127472, 0.029518, 0.125295, 0.112355, 0.113316, 0.3714, 0.110977, 0.129998, 0.107896]"
c1ccc2c(c1)nnn2C1(N2CCOCC2)C2CCCC12,"[-0.110952, -0.085091, -0.159234, 0.084049, 0.105784, -0.132643, -0.278828, -0.09319, 0.006976, 0.243294, -0.233647, -0.063773, 0.042222, -0.29601, 0.03924, -0.064748, -0.157522, -0.127267, -0.130263, -0.127743, -0.159572, 0.10967, 0.109735, 0.121628, 0.126021, 0.062707, 0.088495, 0.077199, 0.055494, 0.074849, 0.054266, 0.059927, 0.083963, 0.105691, 0.077121, 0.080837, 0.070857, 0.0707, 0.08663, 0.080218, 0.102912]"
Fc1c(NC(=O)C2=C(O)CCn3c2nc2c3c(O)ccc2)cccc1,"[-0.145893, 0.203109, 0.13131, -0.403681, 0.578626, -0.53071, -0.327797, 0.369806, -0.450885, -0.263376, 0.005375, -0.083102, 0.308559, -0.475776, 0.163864, -0.023564, 0.252286, -0.495083, -0.284261, -0.084656, -0.205367, -0.16745, -0.114304, -0.091255, -0.229976, 0.272974, 0.413395, 0.12682, 0.127002, 0.101449, 0.078009, 0.402563, 0.128551, 0.103809, 0.121841, 0.132487, 0.108238, 0.107891, 0.139176]"
S(C1=C(C#N)C(c2c(OC)ccc(OC)c2)CC(=O)N1)CCC,"[-0.119248, 0.184474, -0.128422, 0.283201, -0.463297, 0.022642, -0.013596, 0.183745, -0.214163, -0.129112, -0.20518, -0.22097, 0.2427, -0.218163, -0.133979, -0.240669, -0.2974, 0.612057, -0.539658, -0.39668, -0.134885, -0.063318, -0.325426, 0.085512, 0.106694, 0.091796, 0.096336, 0.12192, 0.122112, 0.108637, 0.095156, 0.093589, 0.128259, 0.133308, 0.139267, 0.323301, 0.103564, 0.097175, 0.079469, 0.072745, 0.106317, 0.106819, 0.103372]"
O=C1C2=C([C@]3(C)[C@H]([C@@](CO)(C)[C@@H](O)CC3)C1)CC[C@@](C=C)(C)C2,"[-0.499712, 0.456957, -0.105874, 0.074927, 0.116981, -0.378593, -0.051942, 0.047354, 0.061347, -0.52289, -0.369732, 0.208295, -0.595484, -0.176816, -0.17907, -0.288298, -0.166901, -0.167735, 0.176507, -0.066358, -0.358719, -0.378953, -0.193297, 0.115692, 0.113754, 0.110804, 0.049227, 0.057298, 0.062344, 0.387377, 0.112849, 0.112356, 0.109091, 0.015541, 0.349819, 0.091322, 0.084438, 0.079684, 0.077085, 0.116411, 0.108827, 0.095272, 0.091568, 0.079118, 0.078978, 0.089365, 0.131826, 0.131371, 0.110563, 0.113703, 0.107615, 0.086129, 0.088578]"
Cn1ncc2c(c(-c3ccccc3)nn2Cc2ccccc2)c1=O,"[-0.245811, 0.090332, -0.218826, -0.056539, 0.083924, -0.217219, 0.155105, 0.04222, -0.115844, -0.099581, -0.095296, -0.097798, -0.125978, -0.31725, 0.134001, -0.092991, 0.071404, -0.137915, -0.087134, -0.100653, -0.091299, -0.149266, 0.444496, -0.539964, 0.120704, 0.129436, 0.118985, 0.113071, 0.115307, 0.107176, 0.101926, 0.103047, 0.104804, 0.116782, 0.106407, 0.107728, 0.108135, 0.104404, 0.106991, 0.102979]"
Cc1cccc(C)c1N1C(=O)CC(N2CCSCC2)C1=O,"[-0.373664, 0.109148, -0.168887, -0.080928, -0.168136, 0.105779, -0.372462, 0.057101, -0.249159, 0.556903, -0.503454, -0.330838, 0.006574, -0.20853, -0.023784, -0.159462, -0.168606, -0.157062, -0.039957, 0.493955, -0.467119, 0.125665, 0.12485, 0.119305, 0.1114, 0.106323, 0.110937, 0.124611, 0.123887, 0.120102, 0.143396, 0.146243, 0.07598, 0.053671, 0.077555, 0.118866, 0.097677, 0.09839, 0.121988, 0.090456, 0.051288]"
N#CC(C(=O)CC1C=CCC1)c1nc2ccccc2o1,"[-0.42025, 0.325292, -0.216211, 0.504074, -0.420378, -0.310777, 0.075046, -0.171773, -0.107501, -0.115542, -0.146509, 0.380129, -0.429993, 0.129067, -0.143456, -0.108562, -0.082777, -0.187818, 0.179478, -0.223202, 0.175217, 0.11383, 0.13205, 0.044091, 0.110363, 0.107096, 0.076236, 0.075325, 0.083229, 0.075536, 0.133313, 0.11256, 0.112587, 0.14023]"
Cc1occc1-c1oc(-c2cccs2)nc1C(=O)O,"[-0.415256, 0.293482, -0.160787, 0.009938, -0.219307, -0.13868, 0.227043, -0.199065, 0.357908, -0.095808, -0.111392, -0.115457, -0.176144, 0.10783, -0.399023, -0.069422, 0.640913, -0.550748, -0.533591, 0.137825, 0.146202, 0.137783, 0.123143, 0.152098, 0.137385, 0.134785, 0.158011, 0.420335]"
Cn1cc2c3c(ccc(Br)c13)CNC2,"[-0.222623, 0.029034, -0.131605, -0.061168, -0.078953, 0.049893, -0.17687, -0.165697, 0.02014, -0.134281, 0.05886, -0.018639, -0.455271, -7.5e-05, 0.107361, 0.107224, 0.130845, 0.139018, 0.118019, 0.120808, 0.077547, 0.083165, 0.249708, 0.072255, 0.081305]"
OCc1c(Cl)nc2ccc(C(F)(F)F)cn12,"[-0.525092, 0.085266, -0.047082, 0.173116, -0.068014, -0.488694, 0.30546, -0.170348, -0.074916, -0.194942, 0.766928, -0.250873, -0.249516, -0.24461, 0.021214, 0.022673, 0.37626, 0.084951, 0.071934, 0.150674, 0.130242, 0.125367]"
Cc1ccccc1C(C)(C)CNC(=O)C(C)Sc1nncn1C,"[-0.37663, 0.11656, -0.167709, -0.107547, -0.110255, -0.154185, -0.003708, 0.17996, -0.387489, -0.380577, -0.027481, -0.405519, 0.521877, -0.547931, -0.041429, -0.344569, -0.05755, 0.165645, -0.292251, -0.257519, 0.042252, 0.021829, -0.226585, 0.115095, 0.118283, 0.116343, 0.104683, 0.100124, 0.10234, 0.101781, 0.111419, 0.116504, 0.100913, 0.11221, 0.110975, 0.110625, 0.072785, 0.080952, 0.255631, 0.109249, 0.118713, 0.133472, 0.123758, 0.140546, 0.123198, 0.123948, 0.137267]"
Cn1c(CC#N)nc2cc(Br)ccc12,"[-0.221602, -0.040543, 0.308846, -0.24145, 0.341414, -0.459267, -0.488921, 0.165379, -0.202615, 0.106453, -0.145083, -0.144105, -0.153559, 0.073547, 0.131728, 0.122889, 0.11769, 0.160888, 0.176099, 0.14485, 0.124544, 0.122818]"
COc1ccccc1SC(CCN)c1ccccc1,"[-0.124856, -0.206856, 0.233772, -0.233742, -0.062156, -0.136559, -0.104142, -0.040665, -0.164161, -0.002039, -0.188544, 0.078991, -0.710757, 0.075459, -0.122243, -0.093192, -0.110184, -0.098869, -0.144399, 0.09232, 0.111599, 0.095927, 0.119698, 0.105735, 0.104429, 0.108781, 0.070088, 0.086786, 0.08194, 0.054482, 0.055599, 0.287072, 0.285282, 0.096373, 0.097072, 0.10019, 0.101096, 0.100675]"
CCOCCn1c(N)c(C(=O)c2nccn2C)c(=O)[nH]c1=O,"[-0.367728, 0.111391, -0.285983, 0.031118, -0.048479, -0.216192, 0.46577, -0.59488, -0.421843, 0.407169, -0.483042, 0.162493, -0.434405, -0.046609, -0.141979, 0.038576, -0.219077, 0.56662, -0.535142, -0.488459, 0.652911, -0.577477, 0.118663, 0.117386, 0.116911, 0.049056, 0.051249, 0.071903, 0.071341, 0.1076, 0.113791, 0.350936, 0.309255, 0.114732, 0.131909, 0.117357, 0.113472, 0.121558, 0.348133]"
C[C@H](CS)C(=O)N1C[C@@H](SC2CCCCC2)C[C@H]1C(=O)O,"[-0.350312, -0.037525, -0.116689, -0.256117, 0.485113, -0.557018, -0.183774, -0.059877, 0.016918, -0.195404, 0.043485, -0.157982, -0.119275, -0.122121, -0.115345, -0.149875, -0.182752, 0.01191, 0.631599, -0.531612, -0.549953, 0.124705, 0.110889, 0.104684, 0.075684, 0.098263, 0.120355, 0.14334, 0.070449, 0.070046, 0.08883, 0.060138, 0.07567, 0.077918, 0.053166, 0.068747, 0.066887, 0.064501, 0.064108, 0.070803, 0.077754, 0.077607, 0.102726, 0.107291, 0.097703, 0.424342]"
CN(C)C(=O)C1OC2(CCNCC2)c2ccccc21,"[-0.222584, -0.074744, -0.222204, 0.44799, -0.574266, 0.057438, -0.335951, 0.270645, -0.236754, 0.029129, -0.440701, 0.029296, -0.236393, -0.024179, -0.124018, -0.09912, -0.100233, -0.127924, 0.008819, 0.11917, 0.103885, 0.103329, 0.10091, 0.095976, 0.110737, 0.074193, 0.099015, 0.093763, 0.067806, 0.034519, 0.244774, 0.067021, 0.034054, 0.0969, 0.097529, 0.09961, 0.106372, 0.107209, 0.118982]"
N#CC(C(=O)c1cc(F)cc(F)c1)c1nnnn1-c1ccccc1,"[-0.405923, 0.319062, -0.186321, 0.46726, -0.376327, 0.021112, -0.269858, 0.351785, -0.14669, -0.351139, 0.351197, -0.151772, -0.278547, 0.225547, -0.291203, -0.060612, -0.122792, 0.042463, 0.135701, -0.151001, -0.060889, -0.083666, -0.066574, -0.172704, 0.154378, 0.158538, 0.184132, 0.154223, 0.126274, 0.115693, 0.115179, 0.117748, 0.135725]"
CC1CC(NC2CC2)c2c(Cl)ccc(Cl)c2S1,"[-0.356867, 0.096769, -0.209824, 0.139894, -0.443734, 0.134481, -0.282582, -0.255589, -0.027542, 0.115238, -0.130847, -0.147138, -0.137779, 0.109651, -0.126025, -0.032149, -0.1272, 0.116361, 0.119855, 0.116638, 0.070328, 0.090103, 0.097906, 0.036995, 0.252614, 0.065056, 0.115325, 0.110161, 0.112293, 0.118429, 0.125855, 0.133323]"
CN1C2CCC1CC1(CC(=O)C(c3ccccc3)=CO1)C2,"[-0.226113, -0.249039, 0.127595, -0.185461, -0.1873, 0.125455, -0.272068, 0.332138, -0.361672, 0.480851, -0.521801, -0.230749, 0.094921, -0.160148, -0.100441, -0.112096, -0.104554, -0.147299, 0.136262, -0.21043, -0.274828, 0.082783, 0.097792, 0.09841, 0.06086, 0.0803, 0.074638, 0.073012, 0.081088, 0.060403, 0.106272, 0.097783, 0.135603, 0.13831, 0.109137, 0.108622, 0.105735, 0.110127, 0.11198, 0.115889, 0.100914, 0.097119]"
COc1ccc(C(=O)c2nc3ccccc3n2C(C)C)cc1OC,"[-0.140573, -0.169451, 0.174329, -0.222883, -0.086753, -0.045149, 0.371874, -0.448448, 0.184353, -0.463668, 0.148174, -0.153239, -0.119338, -0.102715, -0.177539, 0.09158, -0.09658, 0.21894, -0.393163, -0.38883, -0.19405, 0.145976, -0.203915, -0.131133, 0.114517, 0.10343, 0.105245, 0.127705, 0.110621, 0.122066, 0.105462, 0.106454, 0.110784, 0.063277, 0.117439, 0.114127, 0.123811, 0.122764, 0.12177, 0.11417, 0.138143, 0.097019, 0.088617, 0.09478]"
Clc1c(Cl)ccc(C(C(=O)NC(=O)N)CC2CC2)c1,"[-0.097741, 0.100357, 0.084419, -0.104358, -0.132406, -0.139174, 0.094719, -0.154893, 0.575783, -0.494471, -0.545615, 0.778113, -0.591997, -0.748778, -0.157198, 0.003592, -0.239854, -0.247654, -0.196517, 0.132835, 0.120817, 0.105897, 0.319225, 0.350974, 0.361061, 0.0859, 0.092567, 0.069803, 0.11249, 0.105671, 0.112301, 0.106755, 0.137377]"
O=C1NC2(CCc3ccccc32)Nc2ccccc21,"[-0.594769, 0.557232, -0.489922, 0.374308, -0.242466, -0.156566, 0.08375, -0.15361, -0.092188, -0.110114, -0.114617, -0.067859, -0.456225, 0.24388, -0.222656, -0.056016, -0.151335, -0.068397, -0.163398, 0.324612, 0.098549, 0.100392, 0.086538, 0.091367, 0.110189, 0.104588, 0.107745, 0.113971, 0.294323, 0.122172, 0.106202, 0.106861, 0.113459]"
Cc1ccc(C(N)COCC2CCOC2)c(C)c1,"[-0.378169, 0.157431, -0.160052, -0.13016, -0.041897, 0.143781, -0.71148, 0.006984, -0.284743, 0.02631, -0.021398, -0.199637, 0.075586, -0.317314, 0.044684, 0.116522, -0.375801, -0.22686, 0.116635, 0.118396, 0.115998, 0.105375, 0.097796, 0.059375, 0.276957, 0.289984, 0.064676, 0.057343, 0.045036, 0.048631, 0.063454, 0.088578, 0.082271, 0.057268, 0.031213, 0.054558, 0.040991, 0.122056, 0.120542, 0.110609, 0.108472]"
Nc1nc2c(C3CCC(CO)O3)[nH]cc2c(=O)[nH]1,"[-0.70586, 0.586563, -0.554282, 0.12672, 0.003111, 0.192134, -0.176416, -0.181494, 0.197785, 0.04318, -0.559866, -0.348812, -0.232129, -0.020193, -0.24871, 0.572794, -0.587374, -0.476253, 0.337659, 0.344448, 0.038356, 0.086991, 0.087498, 0.085354, 0.089993, 0.03337, 0.05165, 0.049688, 0.382478, 0.32266, 0.117905, 0.341052]"
CCC(CC)C(=O)c1ccc(S(=O)(=O)COC)cc1,"[-0.330123, -0.086601, -0.099672, -0.09206, -0.324945, 0.424012, -0.454864, 0.007679, -0.105682, -0.071133, -0.110914, 1.055806, -0.581941, -0.57333, -0.125272, -0.20984, -0.129534, -0.06963, -0.112265, 0.10485, 0.106475, 0.094798, 0.077273, 0.079266, 0.071442, 0.075143, 0.069002, 0.10483, 0.098997, 0.09988, 0.125759, 0.126231, 0.105304, 0.108924, 0.112832, 0.088434, 0.088627, 0.126809, 0.125431]"
S=c1[nH]c(C)nc(NCc2cnccc2)c1C#N,"[-0.51035, 0.294586, -0.340201, 0.519178, -0.449975, -0.496122, 0.409325, -0.325565, -0.010485, 0.021365, 0.038501, -0.336637, 0.093947, -0.142343, -0.084934, -0.231149, 0.302481, -0.453704, 0.326975, 0.158979, 0.155089, 0.15855, 0.298672, 0.083847, 0.094785, 0.093174, 0.087304, 0.124552, 0.120155]"
C=CCn1c(SCC(=O)N2CCCCC2)nc(N)cc1=O,"[-0.323983, -0.056341, -0.018535, -0.172536, 0.3164, -0.033548, -0.271029, 0.518553, -0.551872, -0.174519, -0.018762, -0.144526, -0.121681, -0.143801, -0.021752, -0.514352, 0.504583, -0.651269, -0.517134, 0.532371, -0.569668, 0.136404, 0.135666, 0.100444, 0.084785, 0.116081, 0.137682, 0.128272, 0.070567, 0.064173, 0.085994, 0.077422, 0.066498, 0.069467, 0.075988, 0.082281, 0.088494, 0.06475, 0.34139, 0.344099, 0.162946]"
CCOC(=O)c1c(O)[nH]c2sc(C)c(C)c2c1=O,"[-0.365613, 0.124058, -0.292076, 0.64568, -0.548082, -0.4169, 0.486979, -0.476005, -0.36357, 0.150014, -0.034113, 0.019212, -0.348704, 0.081225, -0.346421, -0.196496, 0.428454, -0.522872, 0.114383, 0.118349, 0.113834, 0.06969, 0.063239, 0.420676, 0.336762, 0.125237, 0.127335, 0.125434, 0.109091, 0.125947, 0.125256]"
CSc1ncnc(Nc2cnn(Cc3ccccc3C)c2)c1C#N,"[-0.348022, -0.006387, 0.223785, -0.416942, 0.296516, -0.422836, 0.403849, -0.328779, 0.135037, -0.112313, -0.314352, 0.185634, -0.082662, 0.009127, -0.149441, -0.105717, -0.09574, -0.158705, 0.120257, -0.377174, -0.209105, -0.213503, 0.2913, -0.439956, 0.142161, 0.161236, 0.142098, 0.089391, 0.317234, 0.127463, 0.093124, 0.107456, 0.10597, 0.103159, 0.105162, 0.107514, 0.121599, 0.119854, 0.122216, 0.150491]"
CCC1Oc2cc(Cl)c(N)c(Cl)c2NC1=O,"[-0.319229, -0.126698, 0.08533, -0.236258, 0.15017, -0.248909, 0.04004, -0.108952, 0.177349, -0.638762, -0.048242, -0.068927, 0.076551, -0.382826, 0.514455, -0.530186, 0.106164, 0.101113, 0.10144, 0.086923, 0.090616, 0.073843, 0.153605, 0.315945, 0.324293, 0.311154]"
Clc1ccc(C(=O)/C=C/Sc2n[nH]cn2)cc1,"[-0.132105, 0.167908, -0.160607, -0.072583, -0.04452, 0.44841, -0.478498, -0.253706, -0.043607, 0.037867, 0.248375, -0.320472, -0.12414, 0.169511, -0.434046, -0.085821, -0.156992, 0.135112, 0.120852, 0.135549, 0.141716, 0.325635, 0.13029, 0.115495, 0.130374]"
N#Cc1c(C(F)(F)F)nn(-c2ccccc2)c1Cl,"[-0.413071, 0.297689, -0.109908, -0.038538, 0.755283, -0.229261, -0.236665, -0.240068, -0.236427, 0.111968, 0.129242, -0.163384, -0.07502, -0.085817, -0.073433, -0.145559, 0.142949, 0.001707, 0.12809, 0.118336, 0.113262, 0.11666, 0.131967]"
C=CCNC(=O)NC[C@H]1[C@H](C)OC(C)(C)N1C(=O)OC(C)(C)C,"[-0.35042, -0.058885, 0.034603, -0.478662, 0.663512, -0.609816, -0.469299, -0.024588, 0.049568, 0.218611, -0.409554, -0.354243, 0.495191, -0.459789, -0.451565, -0.340019, 0.697487, -0.600745, -0.3583, 0.453618, -0.434653, -0.418501, -0.43544, 0.134521, 0.137272, 0.097981, 0.093808, 0.075483, 0.297182, 0.293264, 0.095563, 0.075282, 0.064925, 0.053237, 0.114184, 0.121665, 0.115377, 0.129952, 0.124769, 0.126087, 0.13036, 0.123787, 0.129263, 0.124299, 0.12687, 0.122261, 0.12026, 0.1205, 0.121563, 0.123883, 0.121502, 0.126787]"
Cc1nc2c(c(=O)[nH]1)C[C@@H]1CC[C@H](C2)N1Cc1csc(C)c1,"[-0.446322, 0.490445, -0.522047, 0.27743, -0.159782, 0.524205, -0.580112, -0.42502, -0.194206, 0.118861, -0.174889, -0.178474, 0.134409, -0.252398, -0.260233, -0.051361, 0.084788, -0.249678, 0.018172, 0.100507, -0.360223, -0.265609, 0.152666, 0.152297, 0.141266, 0.337533, 0.08793, 0.096325, 0.04287, 0.078689, 0.081754, 0.080839, 0.084002, 0.03897, 0.10037, 0.10428, 0.053193, 0.079943, 0.149884, 0.121905, 0.131906, 0.123482, 0.131432]"
CC(C)C1N=C(c2ccccc2F)c2ccccc2NC1=O,"[-0.356974, 0.095502, -0.375299, -0.00887, -0.347585, 0.226534, -0.09985, -0.099386, -0.11884, -0.062805, -0.226203, 0.265895, -0.14953, -0.084715, -0.093156, -0.116098, -0.064936, -0.194733, 0.211198, -0.434464, 0.535517, -0.526125, 0.102513, 0.099324, 0.10656, 0.056789, 0.102058, 0.107256, 0.107276, 0.077959, 0.118943, 0.110173, 0.111652, 0.139283, 0.107118, 0.112337, 0.111178, 0.127108, 0.327396]"
COCCn1nnnc1C1CN(c2nc(C)nc(C)c2C)CCO1,"[-0.132464, -0.25306, 0.042201, -0.079698, 0.094661, -0.161806, -0.089939, -0.317724, 0.195542, 0.12684, -0.089905, -0.200863, 0.309518, -0.490634, 0.480304, -0.43228, -0.499532, 0.310682, -0.401258, -0.076983, -0.338483, -0.065065, 0.048395, -0.297928, 0.081863, 0.082468, 0.101693, 0.05878, 0.058193, 0.111877, 0.105048, 0.073275, 0.081788, 0.094437, 0.132774, 0.134279, 0.140371, 0.131052, 0.132085, 0.130833, 0.119856, 0.119212, 0.115372, 0.09204, 0.071517, 0.088012, 0.062655]"
S=c1sc(SC(C(=O)Nc2ccccc2)C(=O)C)nn1C,"[-0.402687, 0.120542, 0.063651, 0.070977, -0.010488, -0.256214, 0.55905, -0.47818, -0.417236, 0.247071, -0.198856, -0.075488, -0.123388, -0.079177, -0.208327, 0.549489, -0.468459, -0.481946, -0.223844, 0.196101, -0.248532, 0.138533, 0.302289, 0.125589, 0.107249, 0.103147, 0.107805, 0.123093, 0.147247, 0.167676, 0.138974, 0.144416, 0.131251, 0.128672]"
[P@](O)(=NN1CCOCC1)(NN1CCOCC1)c1ccccc1,"[1.023262, -0.579132, -0.677249, -0.02091, -0.088581, 0.038385, -0.27288, 0.041584, -0.089681, -0.526026, -0.060053, -0.099911, 0.040729, -0.265107, 0.044548, -0.101898, -0.169819, -0.075432, -0.094022, -0.075, -0.093629, -0.04525, 0.380668, 0.060665, 0.068679, 0.06293, 0.03838, 0.063962, 0.038801, 0.082715, 0.060271, 0.267137, 0.073181, 0.085834, 0.076347, 0.042489, 0.04801, 0.07721, 0.084616, 0.068875, 0.07463, 0.09371, 0.091356, 0.098768, 0.106836]"
CC(=O)n1nccc1C(C)Sc1ncccc1C(F)(F)F,"[-0.490775, 0.613223, -0.467132, -0.015828, -0.297224, 0.028584, -0.2651, 0.118402, 0.025879, -0.357265, -0.107449, 0.211608, -0.327806, 0.119678, -0.155741, -0.019725, -0.215147, 0.777417, -0.259042, -0.246036, -0.246356, 0.172088, 0.173236, 0.154791, 0.125995, 0.152223, 0.073853, 0.123949, 0.119683, 0.1233, 0.097668, 0.128914, 0.130134]"
CCNc1ncc(S(=O)(=O)NC(CC)C(C)C)cn1,"[-0.358371, 0.087648, -0.389347, 0.532613, -0.458503, 0.179187, -0.268892, 1.175593, -0.576034, -0.593869, -0.592691, 0.147049, -0.125862, -0.322712, 0.070159, -0.364058, -0.362457, 0.174039, -0.444084, 0.113764, 0.112443, 0.121642, 0.060249, 0.062614, 0.314673, 0.105885, 0.307198, 0.057073, 0.07414, 0.074366, 0.103031, 0.101273, 0.097162, 0.050492, 0.105909, 0.111256, 0.101857, 0.10155, 0.103967, 0.105142, 0.104904]"
Clc1c(C(O)(C(=O)c2ccc(F)cc2)Cn2ncnc2)cccc1,"[-0.079855, 0.111419, -0.06184, 0.189573, -0.523553, 0.375247, -0.420438, -0.058054, -0.063813, -0.228452, 0.321408, -0.162071, -0.232481, -0.055564, -0.162756, 0.148008, -0.313266, 0.147674, -0.422977, 0.066604, -0.109172, -0.092524, -0.068321, -0.148327, 0.363895, 0.117114, 0.147666, 0.146492, 0.119402, 0.112468, 0.126534, 0.121819, 0.134041, 0.107753, 0.110345, 0.108996, 0.127005]"
CC1CCCC(C)N1C(=O)C1(c2cc(-c3ccco3)on2)CC1,"[-0.391269, 0.182695, -0.179195, -0.11778, -0.176092, 0.175836, -0.396389, -0.226324, 0.472107, -0.570077, -0.011252, 0.177521, -0.319718, 0.171233, 0.133294, -0.206323, -0.197363, 0.044592, -0.136577, -0.057349, -0.255351, -0.220582, -0.227572, 0.115348, 0.10251, 0.116602, 0.06419, 0.079232, 0.077045, 0.073361, 0.07235, 0.08502, 0.077387, 0.034088, 0.114225, 0.115234, 0.106471, 0.165365, 0.157383, 0.147349, 0.123165, 0.131296, 0.127052, 0.121552, 0.125708]"
CCn1nnc(-c2sccc2S(N)(=O)=O)n1,"[-0.350561, -0.00906, 0.260194, -0.130515, -0.236172, 0.243995, -0.036482, 0.149515, -0.164778, -0.119672, -0.13238, 1.251577, -0.790722, -0.59608, -0.595802, -0.340561, 0.125989, 0.120558, 0.121018, 0.102737, 0.107245, 0.165683, 0.132241, 0.360538, 0.361495]"
Cc1cccc(C2C=C(NCCN(C)C)c3ccccc3N2)c1,"[-0.382271, 0.164119, -0.185267, -0.097555, -0.147992, 0.052971, 0.156008, -0.331863, 0.183179, -0.385311, -0.000403, -0.058214, -0.153268, -0.229284, -0.225799, -0.081262, -0.129039, -0.161995, -0.087922, -0.233949, 0.216406, -0.42013, -0.224284, 0.118828, 0.119949, 0.120761, 0.108684, 0.104891, 0.098519, 0.056039, 0.122207, 0.27356, 0.079483, 0.053963, 0.049742, 0.069889, 0.097042, 0.077208, 0.098122, 0.098855, 0.098413, 0.076704, 0.105558, 0.103935, 0.106865, 0.124754, 0.286104, 0.113048]"
Cc1ccc(C2Nc3ccccc3C(=O)N2C)s1,"[-0.360548, 0.101558, -0.202986, -0.149243, -0.062402, 0.232606, -0.441373, 0.243752, -0.216812, -0.054578, -0.147555, -0.068597, -0.162698, 0.484077, -0.553164, -0.197496, -0.208692, 0.018785, 0.125867, 0.133716, 0.126372, 0.131712, 0.126744, 0.039432, 0.291987, 0.123382, 0.102515, 0.107203, 0.11254, 0.125102, 0.099198, 0.099594]"
Clc1ncc(C[C@H]2C(=N[N+]([O-])=O)CCC2)cc1,"[-0.136714, 0.292808, -0.364, 0.063542, 0.057639, -0.18585, -0.042745, 0.374704, -0.430662, 0.72494, -0.391693, -0.414474, -0.233152, -0.109924, -0.159615, -0.081264, -0.191587, 0.100176, 0.099649, 0.095478, 0.090434, 0.125245, 0.133144, 0.082781, 0.073943, 0.079876, 0.085927, 0.122066, 0.139327]"
CC(=O)c1cc(Br)cc(Br)c1N,"[-0.467993, 0.509015, -0.481822, -0.154326, -0.137646, 0.085364, -0.134131, -0.146697, 0.000417, -0.093628, 0.27678, -0.611045, 0.144295, 0.149318, 0.149726, 0.12182, 0.141922, 0.330275, 0.318355]"
O=C1CC(=O)N([C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N1,"[-0.556257, 0.653098, -0.42713, 0.605333, -0.511282, -0.305287, 0.23443, -0.325242, 0.085545, 0.046819, -0.47006, 1.549872, -0.849349, -0.703606, -0.697437, 0.113975, -0.55465, 0.126489, -0.548756, 0.676785, -0.558629, -0.499899, 0.201416, 0.197811, 0.082354, 0.068088, 0.0951, 0.096869, 0.472854, 0.40725, 0.07904, 0.384324, 0.082097, 0.372692, 0.375345]"
FC(F)(F)c1ccc(C#Cc2nccn2C#C)cc1,"[-0.255103, 0.759223, -0.246065, -0.254773, -0.128389, -0.076895, -0.113085, 0.133837, -0.047776, -0.177943, 0.319912, -0.397119, -0.017121, -0.086543, 0.017856, 0.110409, -0.388486, -0.112173, -0.078223, 0.1209, 0.12178, 0.131153, 0.146249, 0.267307, 0.129234, 0.121833]"
Cc1noc2nc(-c3ccccc3Cl)oc(=O)c12,"[-0.392217, 0.304348, -0.263533, -0.0713, 0.412671, -0.4804, 0.484897, -0.092735, -0.079, -0.09779, -0.053037, -0.15172, 0.141387, -0.099868, -0.294889, 0.623913, -0.485817, -0.340562, 0.150316, 0.149447, 0.145282, 0.126128, 0.114309, 0.11752, 0.132648]"
O=C(O)C1C(O)CN(Cc2ccccc2)CC1O,"[-0.5612, 0.684734, -0.545101, -0.280428, 0.232335, -0.557092, -0.118022, -0.189932, -0.069746, 0.079176, -0.139901, -0.092995, -0.108191, -0.093594, -0.154576, -0.092709, 0.221129, -0.575129, 0.431744, 0.12477, 0.057506, 0.358271, 0.068654, 0.085352, 0.061705, 0.083614, 0.105482, 0.103381, 0.101082, 0.10208, 0.105463, 0.068453, 0.088954, 0.036412, 0.378317]"
COCCN(c1ccncc1)S(=O)(=O)C(C)C(F)(F)F,"[-0.139503, -0.251589, 0.045987, -0.050764, -0.301521, 0.259543, -0.269452, 0.115563, -0.386491, 0.111543, -0.25299, 1.132601, -0.514261, -0.536558, -0.291685, -0.33308, 0.778968, -0.236537, -0.239693, -0.248493, 0.077214, 0.104913, 0.086569, 0.058116, 0.064329, 0.113709, 0.100542, 0.131533, 0.089392, 0.092582, 0.118899, 0.157751, 0.135981, 0.142204, 0.13468]"
CC(C)(O)c1nnc2ccc(-c3ccccc3)nn12,"[-0.437879, 0.386944, -0.438416, -0.578451, 0.150468, -0.242617, -0.319703, 0.217832, -0.099811, -0.159786, 0.190688, 0.026689, -0.123656, -0.090493, -0.093922, -0.08933, -0.133006, -0.242014, 0.091353, 0.121202, 0.128775, 0.12834, 0.129383, 0.127996, 0.118919, 0.392723, 0.151433, 0.134535, 0.1116, 0.109677, 0.108471, 0.108827, 0.113227]"
c1ccc(C2NCCc3nc4ccccc4n32)cc1,"[-0.102937, -0.090894, -0.143575, 0.009367, 0.216709, -0.464364, 0.027834, -0.234284, 0.342526, -0.517417, 0.151936, -0.162931, -0.119612, -0.1075, -0.180918, 0.090777, -0.160135, -0.127318, -0.086066, 0.104978, 0.104943, 0.108022, 0.059927, 0.265632, 0.041927, 0.084054, 0.122313, 0.115171, 0.121777, 0.10248, 0.103935, 0.114701, 0.104379, 0.104562]"
Cc1c(Cl)c(C(O)C2CCCO2)cc2c1NC(=O)C2C,"[-0.35638, 0.014875, 0.055865, -0.089667, -0.064593, 0.168425, -0.570873, 0.151362, -0.188111, -0.14414, 0.077632, -0.330315, -0.164314, -0.016989, 0.127985, -0.419418, 0.555595, -0.551641, -0.077398, -0.332529, 0.12115, 0.122389, 0.123534, 0.051808, 0.376771, 0.040901, 0.079565, 0.081342, 0.075605, 0.074775, 0.037328, 0.053583, 0.12162, 0.334332, 0.111628, 0.115113, 0.117468, 0.115717]"
CCc1nc(CC(C)NC(C)=O)n(CC(=O)O)n1,"[-0.314663, -0.150452, 0.353693, -0.498767, 0.305021, -0.280524, 0.230318, -0.388748, -0.474454, 0.632445, -0.474534, -0.618687, 0.086747, -0.206277, 0.670858, -0.533764, -0.519608, -0.412268, 0.104916, 0.107533, 0.10803, 0.10018, 0.101976, 0.118809, 0.117915, 0.053178, 0.115568, 0.120446, 0.119836, 0.312166, 0.15064, 0.144048, 0.153937, 0.140112, 0.138733, 0.385641]"
ClC(Cl)(Cl)C(=O)/C=C\N=S(=O)(C)C,"[-0.125957, 0.231135, -0.128029, -0.117769, 0.418127, -0.441645, -0.37964, 0.190674, -0.576302, 1.164488, -0.578948, -0.508372, -0.518457, 0.146097, 0.085245, 0.184312, 0.200188, 0.191325, 0.196356, 0.176307, 0.190864]"
S(=O)(=O)(c1ccc(F)cc1)C[C@@]1(C)OO[C@@H]2[C@](O)(C)CC[C@H]1C2,"[1.096088, -0.570464, -0.580743, -0.136474, -0.046276, -0.224385, 0.324969, -0.158836, -0.223474, -0.049169, -0.396463, 0.315384, -0.444688, -0.191121, -0.145981, 0.101014, 0.342064, -0.607286, -0.439424, -0.221581, -0.138562, -0.053605, -0.221301, 0.128549, 0.15109, 0.150224, 0.126912, 0.153121, 0.144756, 0.135541, 0.13187, 0.127791, 0.05831, 0.391199, 0.124978, 0.12527, 0.118093, 0.090228, 0.083898, 0.076085, 0.071457, 0.076627, 0.09275, 0.111563]"
COc1ccc(S(=O)(=O)Nc2ccc[nH]c2=O)cc1,"[-0.135111, -0.202173, 0.286926, -0.205201, -0.048236, -0.15564, 1.170993, -0.556152, -0.565564, -0.516617, 0.111953, -0.160924, -0.197262, 0.031252, -0.315539, 0.467935, -0.590456, -0.043726, -0.233115, 0.100647, 0.114833, 0.101749, 0.142722, 0.120281, 0.329438, 0.126459, 0.127813, 0.108806, 0.334834, 0.117769, 0.131308]"
Brc1ccc(-c2onc3c2CNCC3)o1,"[-0.060195, 0.199661, -0.226425, -0.18883, 0.157322, 0.092742, -0.066506, -0.286101, 0.1863, -0.102794, 0.012148, -0.438606, 0.018745, -0.192956, -0.162426, 0.167193, 0.159615, 0.080917, 0.055411, 0.261412, 0.075561, 0.042712, 0.108505, 0.106597]"
C=CC[C@@]12O[C@@H]3[C@@H](O)[C@H]4C[C@@H]3[C@@H]1[C@H]4C(=O)N2C(C)C,"[-0.333077, -0.009823, -0.243371, 0.348636, -0.365712, 0.124665, 0.159452, -0.557191, -0.065642, -0.187795, -0.055341, -0.126978, -0.148794, 0.500258, -0.550845, -0.29242, 0.254078, -0.398257, -0.394524, 0.129033, 0.135596, 0.090373, 0.112228, 0.106303, 0.07732, 0.039355, 0.374811, 0.082883, 0.088052, 0.093188, 0.081559, 0.101205, 0.10587, 0.046607, 0.118082, 0.110611, 0.115914, 0.100951, 0.121526, 0.111213]"
CCC(=O)c1nc2c(=O)[nH]c(N)nc2nc1SC,"[-0.310302, -0.199391, 0.444705, -0.448618, 0.018328, -0.236307, -0.061845, 0.537461, -0.533909, -0.471472, 0.630139, -0.670393, -0.583492, 0.374097, -0.372854, 0.174594, 0.006353, -0.355656, 0.105231, 0.104957, 0.103307, 0.115476, 0.106466, 0.352367, 0.359649, 0.376113, 0.137413, 0.141843, 0.15574]"
S1C(SCc2ccccc2)=C(C#N)C(=O)NC1C,"[-0.055002, 0.02146, 0.023283, -0.192334, 0.103723, -0.147459, -0.092653, -0.098346, -0.092165, -0.144628, -0.180393, 0.304196, -0.445348, 0.555535, -0.547651, -0.455175, 0.211055, -0.383087, 0.132832, 0.121303, 0.115527, 0.108092, 0.106342, 0.107202, 0.11555, 0.328965, 0.068846, 0.138889, 0.131043, 0.140398]"
Cn1cc(N)cc1C(=O)c1cccc(Br)c1,"[-0.230107, 0.085301, -0.207946, 0.221907, -0.670834, -0.320589, -0.029999, 0.375979, -0.47729, 0.008728, -0.117443, -0.066766, -0.135833, 0.121533, -0.134993, -0.168278, 0.105789, 0.123821, 0.115528, 0.131872, 0.318776, 0.313508, 0.153017, 0.118419, 0.113307, 0.12515, 0.127444]"
COC(=O)[C@H]1CN1[C@@H](CC(C)C)C(=O)OCc1ccccc1,"[-0.125677, -0.245912, 0.599543, -0.531853, -0.113923, -0.144867, -0.197702, -0.005876, -0.205276, 0.140543, -0.368534, -0.364604, 0.574759, -0.535289, -0.256352, 0.027583, 0.069838, -0.155419, -0.089708, -0.108456, -0.09523, -0.137027, 0.10983, 0.104526, 0.10435, 0.118426, 0.11657, 0.114649, 0.070364, 0.08385, 0.090222, 0.035595, 0.106637, 0.100615, 0.101236, 0.09835, 0.10351, 0.104815, 0.088031, 0.08627, 0.109984, 0.100818, 0.104136, 0.104555, 0.112098]"
CCN(C(=O)O)c1ncc(Br)cc1C(C)(C)C,"[-0.356667, 0.055841, -0.296008, 0.742463, -0.627432, -0.555282, 0.281376, -0.333189, 0.050563, 0.064969, -0.114302, -0.127245, -0.020605, 0.244977, -0.386658, -0.382279, -0.382044, 0.113461, 0.108616, 0.110639, 0.072983, 0.072932, 0.426187, 0.105168, 0.123179, 0.115656, 0.106471, 0.109555, 0.111057, 0.107512, 0.117282, 0.115089, 0.108221, 0.117515]"
CC1(C)CC(=O)C(C=NCC2CCNCC2)=C(O)C1,"[-0.391596, 0.259731, -0.393148, -0.316886, 0.474841, -0.555335, -0.289757, 0.155354, -0.359897, -0.032062, 0.013085, -0.188824, 0.024926, -0.475387, 0.015585, -0.183827, 0.391446, -0.461611, -0.306241, 0.110965, 0.113369, 0.114182, 0.117664, 0.104531, 0.116117, 0.122313, 0.113237, 0.060282, 0.070951, 0.079652, 0.051676, 0.073119, 0.072916, 0.058125, 0.059171, 0.245575, 0.050183, 0.064433, 0.07413, 0.074271, 0.41744, 0.130212, 0.125089]"
CC1CNC(c2ccc(Br)s2)CO1,"[-0.407101, 0.21606, -0.064804, -0.447494, 0.10256, -0.01929, -0.160321, -0.163727, 0.002884, -0.066817, 0.051851, 0.007467, -0.304873, 0.11371, 0.11628, 0.116841, 0.034892, 0.071968, 0.090335, 0.240463, 0.059588, 0.132474, 0.141004, 0.080611, 0.05544]"
O=C(O)Cc1ccccc1Oc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"[-0.5712, 0.697716, -0.548071, -0.304035, 0.029252, -0.127499, -0.107807, -0.072676, -0.1999, 0.184367, -0.194013, 0.17649, 0.057641, -0.044579, -0.17111, 0.161204, -0.104509, -0.176238, -0.009857, 0.5996, -0.367852, -0.396726, 0.422491, 0.143747, 0.13669, 0.117371, 0.109801, 0.111631, 0.135614, 0.154354, 0.158102]"
CN(CCOCC1CC1)CN1C(=O)C2CCCC12,"[-0.224604, -0.165627, -0.065445, 0.036429, -0.303812, 0.051609, -0.044012, -0.245682, -0.240876, 0.076388, -0.265423, 0.495388, -0.523846, -0.148795, -0.129541, -0.118682, -0.174743, 0.097383, 0.098031, 0.077057, 0.103633, 0.07392, 0.062704, 0.049312, 0.048223, 0.059634, 0.050202, 0.087553, 0.108674, 0.108474, 0.111785, 0.110766, 0.071084, 0.06668, 0.102774, 0.074084, 0.080667, 0.072005, 0.066211, 0.081527, 0.076526, 0.052363]"
OC(c1ccccc1F)c1c(F)ccc(F)c1F,"[-0.539416, 0.233536, -0.10647, -0.106029, -0.121495, -0.069014, -0.227382, 0.257059, -0.151828, -0.173195, 0.275399, -0.136766, -0.223215, -0.171072, 0.162595, -0.136692, 0.154846, -0.121861, 0.37939, 0.058916, 0.108408, 0.109195, 0.109401, 0.138696, 0.149215, 0.147778]"
NC(=O)CC(c1ccc(Br)s1)C1CC1,"[-0.721323, 0.651817, -0.581821, -0.314138, 0.015615, 0.021316, -0.166479, -0.165443, -0.000746, -0.069733, 0.040165, -0.028239, -0.237657, -0.240764, 0.34065, 0.354268, 0.120856, 0.115087, 0.082537, 0.137792, 0.141578, 0.081972, 0.106158, 0.108209, 0.09837, 0.109953]"
CCC(CC)(Cc1nncn1C1CCCC1)C(=O)O,"[-0.328987, -0.110486, 0.017166, -0.122191, -0.324252, -0.23335, 0.261964, -0.299038, -0.285018, 0.062582, -0.09171, 0.134077, -0.184797, -0.117083, -0.11827, -0.179032, 0.63349, -0.564221, -0.531788, 0.108358, 0.102677, 0.087467, 0.078547, 0.075279, 0.079814, 0.081158, 0.102443, 0.097682, 0.109682, 0.105031, 0.121414, 0.122216, 0.058354, 0.088164, 0.086798, 0.064285, 0.073714, 0.071889, 0.066737, 0.087216, 0.086179, 0.425839]"
CCC1CN(C(=O)c2cccn2Cc2cccnc2)CC1N(C)C,"[-0.325076, -0.108765, -0.048801, -0.051467, -0.171894, 0.441841, -0.536267, -0.03564, -0.196469, -0.204068, -0.081823, 0.042059, -0.077581, 0.037103, -0.105901, -0.146431, 0.08189, -0.345615, 0.056028, -0.074606, 0.073146, -0.170424, -0.22471, -0.226312, 0.101856, 0.10067, 0.100368, 0.066383, 0.069222, 0.062903, 0.065525, 0.074932, 0.131254, 0.132209, 0.118181, 0.088689, 0.109252, 0.113798, 0.118828, 0.086381, 0.095344, 0.096895, 0.075398, 0.049947, 0.099079, 0.071618, 0.100932, 0.098943, 0.095468, 0.075706]"
C[C@]1(CBr)[C@H](C(=O)O)N2C(=O)C[C@@H]2S1(=O)=O,"[-0.406555, 0.029451, -0.145592, -0.128112, -0.055432, 0.640619, -0.523, -0.511691, -0.232926, 0.539693, -0.454825, -0.300154, -0.030115, 1.005443, -0.536863, -0.549488, 0.128285, 0.15232, 0.140997, 0.140131, 0.12923, 0.119767, 0.383833, 0.16773, 0.164049, 0.133203]"
C#CCN(CC#C)C(=O)CC(O)(c1ccc(C)o1)C(F)(F)F,"[-0.378218, 0.013441, 0.000757, -0.186104, -0.002081, 0.030242, -0.372021, 0.531431, -0.538923, -0.314629, 0.125061, -0.516381, 0.089057, -0.204702, -0.282527, 0.305745, -0.408699, -0.196621, 0.686019, -0.242672, -0.221359, -0.235225, 0.250579, 0.096696, 0.126409, 0.094402, 0.11374, 0.244117, 0.135019, 0.142835, 0.395549, 0.154204, 0.151843, 0.135924, 0.144014, 0.133075]"
O=C(Nc1ccncc1)N(CC1(O)CCCC1)CC1(O)CCCC1,"[-0.568619, 0.620229, -0.440554, 0.302375, -0.256102, 0.107525, -0.387787, 0.104685, -0.260742, -0.198598, -0.123979, 0.339954, -0.5985, -0.209323, -0.118313, -0.10948, -0.224134, -0.101726, 0.333009, -0.588064, -0.243113, -0.109087, -0.121287, -0.227951, 0.286007, 0.136986, 0.088106, 0.082882, 0.129801, 0.085473, 0.098951, 0.366085, 0.095272, 0.07439, 0.068007, 0.059503, 0.059097, 0.064965, 0.081926, 0.091066, 0.091263, 0.094664, 0.391827, 0.091768, 0.086825, 0.067014, 0.07049, 0.074991, 0.063612, 0.08435, 0.094263]"
CC(NC(=O)C1CCN1C(=O)c1ccccc1)c1ccccc1,"[-0.388057, 0.184363, -0.456785, 0.522141, -0.549231, 0.023763, -0.193302, -0.02169, -0.211215, 0.482998, -0.549444, -0.027595, -0.11042, -0.095607, -0.092759, -0.091639, -0.108883, 0.044078, -0.147555, -0.092325, -0.106104, -0.085684, -0.148119, 0.119733, 0.118895, 0.109483, 0.065979, 0.28472, 0.091551, 0.103712, 0.098013, 0.078257, 0.08313, 0.109558, 0.107621, 0.10547, 0.105116, 0.111547, 0.105348, 0.104701, 0.102285, 0.102416, 0.111538]"
C=C[C@@]12O[C@@H]3[C@@H](O)[C@H]4C[C@@H]3[C@@H]1[C@H]4C(=O)N2c1cccc(C)c1,"[-0.283267, -0.137818, 0.363329, -0.363277, 0.135547, 0.159527, -0.557596, -0.068534, -0.185378, -0.059064, -0.125259, -0.146892, 0.504061, -0.532917, -0.275671, 0.216062, -0.195935, -0.082696, -0.187047, 0.173977, -0.372823, -0.250824, 0.135402, 0.141079, 0.120791, 0.077974, 0.044675, 0.377068, 0.085657, 0.090202, 0.09431, 0.084818, 0.10324, 0.110124, 0.126446, 0.104002, 0.104468, 0.119446, 0.115375, 0.117201, 0.120217]"
O=c1nc2nc(NCc3cccnc3)[nH]nc-2c(=O)[nH]1,"[-0.554692, 0.706484, -0.559499, 0.415842, -0.499725, 0.504703, -0.386684, -0.021284, -0.003348, -0.081412, -0.128278, 0.094551, -0.325718, 0.028015, -0.207382, -0.076802, -0.040468, 0.54745, -0.525262, -0.493218, 0.321639, 0.119181, 0.088243, 0.119244, 0.127187, 0.091766, 0.095984, 0.30197, 0.341513]"
O=P(O)(O)CS(=O)(=O)c1ccc(-c2ccccc2)cc1,"[-0.827391, 1.439765, -0.700255, -0.697166, -0.612578, 1.128957, -0.597047, -0.600483, -0.121642, -0.074493, -0.128328, 0.087235, 0.049332, -0.140548, -0.097151, -0.10526, -0.095975, -0.145847, -0.130845, -0.07056, 0.468627, 0.468133, 0.218654, 0.219031, 0.12789, 0.123483, 0.112216, 0.112518, 0.110828, 0.113119, 0.114873, 0.126905, 0.124003]"
Cc1cc(C2CCCNC2)c(Br)s1,"[-0.365452, 0.113851, -0.256814, 0.037325, -0.001317, -0.141572, -0.14038, 0.014143, -0.455084, -0.005326, -0.068385, -0.054983, -0.004176, 0.129048, 0.130235, 0.14017, 0.144054, 0.06829, 0.077052, 0.059263, 0.068743, 0.071368, 0.029945, 0.061706, 0.260143, 0.03845, 0.049699]"
O=C1CCCCC2(CN(Cc3ccccc3)CC2c2ccccn2)N1,"[-0.618757, 0.595772, -0.256223, -0.107226, -0.124279, -0.203713, 0.245081, -0.112693, -0.201663, -0.086558, 0.075406, -0.146849, -0.083748, -0.103946, -0.090832, -0.142371, -0.055595, -0.138244, 0.246864, -0.189347, -0.033117, -0.160734, 0.09798, -0.370977, -0.461663, 0.112008, 0.102902, 0.072615, 0.078031, 0.072175, 0.073281, 0.080802, 0.084481, 0.065848, 0.085811, 0.076431, 0.079943, 0.108169, 0.104999, 0.105916, 0.103449, 0.103403, 0.085398, 0.06393, 0.072039, 0.115098, 0.1094, 0.116543, 0.082911, 0.271847]"
Clc1c2c(c(N)c(Cl)c1)C(O)(C(=O)OC)CC(C(=O)OC)N2,"[-0.120925, 0.019789, 0.179874, -0.234911, 0.24142, -0.629553, 0.011507, -0.124863, -0.193769, 0.227898, -0.557045, 0.52696, -0.506183, -0.22216, -0.128621, -0.268266, 0.050072, 0.568586, -0.505833, -0.238625, -0.125568, -0.38412, 0.314629, 0.326892, 0.141995, 0.392497, 0.107559, 0.106926, 0.113069, 0.116473, 0.118269, 0.082502, 0.10831, 0.114763, 0.107816, 0.262638]"
O=C(OC)NC(c1cc(C)ccc1)C1(C(=O)OC)C(=O)CCC1,"[-0.591973, 0.716582, -0.293019, -0.121493, -0.500879, 0.119599, 0.057973, -0.210182, 0.171439, -0.378396, -0.174793, -0.090183, -0.147878, -0.147149, 0.579323, -0.513808, -0.226668, -0.128627, 0.472322, -0.456736, -0.266047, -0.106145, -0.16809, 0.10787, 0.099498, 0.099335, 0.312203, 0.073588, 0.120849, 0.120363, 0.120069, 0.116968, 0.107303, 0.101728, 0.102948, 0.105764, 0.108989, 0.11639, 0.126316, 0.125617, 0.075677, 0.084015, 0.086033, 0.093306]"
O=c1[nH]ncc(NCC2CC23CCc2ccccc23)c1Cl,"[-0.572605, 0.463894, -0.213544, -0.161168, -0.091729, 0.199479, -0.327817, 0.009142, -0.090773, -0.299751, 0.102234, -0.160787, -0.161147, 0.068543, -0.158277, -0.108193, -0.112994, -0.147629, 0.006374, -0.13796, -0.067791, 0.318389, 0.123224, 0.296375, 0.072505, 0.068198, 0.089477, 0.125537, 0.119474, 0.082131, 0.080781, 0.087218, 0.086756, 0.109017, 0.098467, 0.102967, 0.101983]"
COc1ccc2oc(C)c(C(=O)Nc3cccc(S(C)=O)c3)c2c1,"[-0.129138, -0.216221, 0.249235, -0.235082, -0.166331, 0.165633, -0.203023, 0.303016, -0.41912, -0.27552, 0.571083, -0.512307, -0.417882, 0.260648, -0.186881, -0.067519, -0.128, -0.019961, 0.573111, -0.45819, -0.613207, -0.236376, 0.022131, -0.246787, 0.094225, 0.094506, 0.108541, 0.120838, 0.136455, 0.141403, 0.143192, 0.154713, 0.288308, 0.131502, 0.116014, 0.118237, 0.154264, 0.161898, 0.161668, 0.122553, 0.138371]"
Cc1csc(NS(=O)(=O)c2c(C)cccc2N)n1,"[-0.385168, 0.28773, -0.309414, 0.036044, 0.340786, -0.57165, 1.197687, -0.568759, -0.570253, -0.339585, 0.203573, -0.391036, -0.222046, -0.020978, -0.244926, 0.355114, -0.634907, -0.455875, 0.127875, 0.126503, 0.128687, 0.165265, 0.337133, 0.139322, 0.121721, 0.124043, 0.115885, 0.109753, 0.130219, 0.334955, 0.332303]"
ClCc1nn2c(=O)c3c(nc2n1Cc1ccccc1)cccc3,"[-0.122477, -0.121669, 0.279051, -0.309097, -0.035568, 0.481139, -0.502507, -0.165198, 0.251536, -0.519348, 0.382345, -0.127337, -0.046907, 0.064958, -0.147498, -0.087092, -0.099255, -0.087747, -0.143933, -0.179189, -0.061233, -0.122087, -0.073994, 0.129941, 0.154638, 0.112313, 0.092021, 0.106137, 0.109156, 0.106856, 0.105798, 0.116651, 0.125739, 0.108876, 0.110174, 0.114808]"
CC(C)(C)c1cc(NC(=O)C2(c3cc(-c4ccco4)on3)CC2)on1,"[-0.379062, 0.220895, -0.380053, -0.385136, 0.179523, -0.368012, 0.362548, -0.455785, 0.555276, -0.524394, -0.018007, 0.185089, -0.299942, 0.158583, 0.134936, -0.204484, -0.19956, 0.034588, -0.13792, -0.062313, -0.266678, -0.216679, -0.213278, -0.10084, -0.259118, 0.115216, 0.111256, 0.113487, 0.114305, 0.113275, 0.111934, 0.113231, 0.112497, 0.120491, 0.175763, 0.332801, 0.172485, 0.154711, 0.148713, 0.124778, 0.130224, 0.132143, 0.112236, 0.130278]"
CC1(C)C(NC(=O)c2ccco2)C(C)(C)C1NC(=O)c1ccco1,"[-0.381278, 0.133664, -0.381298, 0.038126, -0.384623, 0.506163, -0.570677, 0.082944, -0.201982, -0.202215, 0.032284, -0.133227, 0.144628, -0.382993, -0.384544, 0.035741, -0.388303, 0.498069, -0.575777, 0.076868, -0.18999, -0.199129, 0.041864, -0.127777, 0.114922, 0.11521, 0.10818, 0.109636, 0.115561, 0.114414, 0.059757, 0.295188, 0.148008, 0.149958, 0.119677, 0.124172, 0.116831, 0.108188, 0.11578, 0.124966, 0.109346, 0.061842, 0.292521, 0.141098, 0.146045, 0.122163]"
O=C(O)C1C2CNC(c3ccc(Br)[nH]3)C12,"[-0.558669, 0.688232, -0.546639, -0.158981, -0.100736, -0.002282, -0.485507, 0.093956, 0.123117, -0.244995, -0.247436, 0.156694, -0.114822, -0.298649, -0.123981, 0.422905, 0.137875, 0.103563, 0.070491, 0.073105, 0.235627, 0.066572, 0.137887, 0.146436, 0.325812, 0.100423]"
O1OC2(O)C(C3C1(O)C(C)CCC3)CCCC2C,"[-0.215619, -0.196438, 0.419161, -0.620372, -0.093889, -0.12144, 0.414799, -0.582057, -0.031641, -0.356521, -0.145703, -0.123853, -0.136572, -0.135407, -0.126369, -0.142334, -0.025394, -0.355788, 0.394182, 0.07173, 0.068842, 0.386676, 0.075313, 0.105638, 0.107157, 0.106674, 0.073899, 0.072013, 0.073219, 0.065606, 0.0758, 0.074761, 0.075929, 0.075053, 0.07227, 0.073845, 0.071295, 0.07432, 0.06839, 0.100268, 0.108994, 0.103562]"
O=C(N(C(=O)C(C)C)C(=NO)c1c(OC)cccc1)C(C)C,"[-0.491209, 0.529894, -0.329744, 0.542213, -0.482687, -0.013866, -0.338687, -0.351382, 0.264648, -0.185988, -0.349146, -0.109477, 0.237111, -0.187037, -0.130629, -0.241676, -0.058309, -0.135752, -0.086363, -0.018193, -0.34697, -0.341114, 0.096386, 0.104636, 0.10917, 0.11719, 0.104153, 0.107051, 0.109331, 0.383969, 0.097514, 0.099911, 0.111998, 0.122749, 0.108178, 0.108986, 0.115058, 0.069143, 0.109425, 0.107784, 0.110093, 0.100548, 0.114278, 0.116814]"
O=C(O/N=C1\c2c(cccc2)N\C1=C1\c2c(cccc2)NC1=O)OCC,"[-0.522441, 0.735848, -0.190091, -0.120406, 0.128026, -0.082285, 0.214868, -0.203409, -0.052883, -0.143193, -0.077737, -0.347875, 0.18933, -0.194135, -0.009421, 0.193017, -0.219149, -0.079681, -0.135487, -0.118219, -0.434183, 0.530433, -0.552746, -0.322633, 0.132156, -0.377821, 0.130868, 0.108852, 0.108376, 0.111244, 0.324899, 0.126608, 0.100877, 0.105391, 0.086886, 0.347572, 0.069042, 0.076886, 0.118985, 0.118456, 0.125178]"
NCC(C(=O)O)c1cccc(Br)c1O,"[-0.700948, 0.056406, -0.177532, 0.67493, -0.553913, -0.544302, 0.000583, -0.135629, -0.111201, -0.126411, -0.02473, -0.10419, 0.226983, -0.457143, 0.290505, 0.283777, 0.071809, 0.065026, 0.116546, 0.419195, 0.113565, 0.110247, 0.122587, 0.38384]"
C#CCC(N)C(=O)NCc1cccc(F)c1Cl,"[-0.395304, 0.040408, -0.146618, 0.097987, -0.699074, 0.494517, -0.557318, -0.409582, -0.006056, 0.043784, -0.150766, -0.059273, -0.223363, 0.246767, -0.145648, -0.029615, -0.072115, 0.249475, 0.122175, 0.119557, 0.07949, 0.294174, 0.291259, 0.251114, 0.101391, 0.081637, 0.120751, 0.111518, 0.148729]"
O=C(Nc1nc2ccccc2s1)c1cnc2sccn2c1=O,"[-0.514866, 0.559164, -0.40675, 0.348712, -0.461195, 0.193678, -0.164218, -0.104821, -0.109236, -0.123849, -0.034578, -0.009158, -0.293937, 0.179419, -0.410771, 0.285364, 0.131968, -0.198011, 0.013826, -0.110307, 0.509391, -0.512043, 0.327254, 0.123577, 0.107373, 0.106933, 0.1164, 0.11595, 0.185113, 0.149615]"
CSc1cnn(-c2ccccc2)c(=O)c1Cl,"[-0.360128, 0.009307, -0.008325, -0.007033, -0.197728, 0.039529, 0.145264, -0.152216, -0.080555, -0.101641, -0.079715, -0.162816, 0.408304, -0.528928, -0.029555, -0.03263, 0.157577, 0.148685, 0.132247, 0.119205, 0.134552, 0.109181, 0.10708, 0.107786, 0.122553]"
O=c1n(C)c(NN)nc(-c2c(OC)c(OC)ccc2)c1C#N,"[-0.521503, 0.492293, -0.111368, -0.208779, 0.470104, -0.281866, -0.520674, -0.516248, 0.307211, -0.077581, 0.127544, -0.186076, -0.130365, 0.14799, -0.184298, -0.133287, -0.21029, -0.100831, -0.13546, -0.245679, 0.321861, -0.46283, 0.132229, 0.111159, 0.121531, 0.278798, 0.278419, 0.29711, 0.100797, 0.095865, 0.094326, 0.099506, 0.110396, 0.096039, 0.119893, 0.109993, 0.114072]"
CCC1Oc2ccc(C(O)c3ccco3)cc2NC1=O,"[-0.32201, -0.123611, 0.076272, -0.241591, 0.154966, -0.192607, -0.144321, 0.020022, 0.158185, -0.54864, 0.147574, -0.245925, -0.202162, 0.020682, -0.162237, -0.22779, 0.129782, -0.393976, 0.510944, -0.540503, 0.101268, 0.106591, 0.102219, 0.089768, 0.085704, 0.076047, 0.134214, 0.110134, 0.084788, 0.372566, 0.152113, 0.143109, 0.114939, 0.12309, 0.330395]"
O=C1[C@@H]2[C@@]34C(=C[C@H](C)C[C@H]3C1)N(CC[C@H]4O)CCC2,"[-0.499377, 0.509062, -0.150487, -0.005338, 0.121747, -0.246238, 0.098993, -0.360905, -0.184844, 0.012128, -0.309838, -0.229556, -0.011125, -0.234796, 0.227275, -0.553825, -0.032493, -0.152877, -0.126649, 0.085001, 0.10325, 0.040264, 0.103348, 0.102841, 0.104615, 0.075159, 0.072971, 0.073492, 0.117643, 0.120167, 0.048977, 0.061796, 0.093764, 0.09299, 0.019831, 0.371889, 0.065738, 0.064497, 0.082165, 0.073272, 0.079767, 0.075704]"
O=C1COCC2(c3ccc(Cl)cc3Cl)NCCN12,"[-0.562749, 0.484129, -0.073514, -0.254166, -0.047657, 0.278191, -0.068379, -0.086553, -0.158132, 0.174921, -0.124352, -0.225465, 0.140621, -0.094716, -0.478048, 0.001102, -0.021948, -0.237778, 0.109908, 0.099506, 0.082949, 0.092857, 0.114172, 0.129819, 0.146014, 0.265973, 0.086795, 0.056061, 0.083599, 0.086839]"
CC1CCC(C(C)C)c2[nH]c(=O)c(C#N)c(C#N)c21,"[-0.3701, 0.059209, -0.154186, -0.144735, -0.084287, 0.111237, -0.364671, -0.369795, 0.233813, -0.343023, 0.524288, -0.555717, -0.137731, 0.292698, -0.416816, 0.068069, 0.276808, -0.376426, -0.091942, 0.108165, 0.121041, 0.110406, 0.062599, 0.073788, 0.087093, 0.08502, 0.082664, 0.084191, 0.04375, 0.101914, 0.109032, 0.114574, 0.114922, 0.108008, 0.109937, 0.326204]"
O1c2c(cccc2)OCC1COCC(O)C[N+]1(C)CCOCC1,"[-0.268386, 0.126844, 0.142533, -0.184737, -0.101225, -0.104516, -0.201712, -0.227835, -0.022094, 0.129551, -0.005785, -0.276308, -0.005875, 0.200292, -0.572195, -0.143294, 0.203875, -0.261211, -0.097329, 0.038271, -0.269519, 0.042738, -0.098847, 0.142147, 0.112933, 0.111678, 0.133285, 0.111313, 0.094579, 0.051554, 0.087496, 0.093929, 0.083971, 0.08707, 0.04011, 0.399515, 0.091364, 0.125087, 0.11611, 0.137951, 0.152382, 0.114742, 0.120792, 0.070371, 0.100566, 0.080112, 0.085551, 0.113059, 0.0991]"
O=C1c2c(ccc(OC)c2)C(=O)C2=C1OC(C)(C)C=C2,"[-0.412394, 0.349521, -0.024627, -0.092309, -0.05075, -0.224658, 0.275413, -0.199353, -0.135076, -0.199041, 0.396455, -0.463677, -0.145, 0.158262, -0.206696, 0.39113, -0.42845, -0.430689, -0.177717, -0.099569, 0.115652, 0.127339, 0.100001, 0.113834, 0.099934, 0.137557, 0.128935, 0.125407, 0.133563, 0.134135, 0.128699, 0.126736, 0.12769, 0.119744]"
COc1ccc(-n2nc(C#N)c(N)c(C#N)c2=O)cc1,"[-0.131304, -0.21069, 0.272145, -0.224517, -0.107451, 0.09739, 0.059251, -0.150376, 0.019654, 0.258125, -0.401563, 0.293267, -0.557892, -0.245432, 0.314106, -0.439291, 0.445053, -0.499315, -0.129922, -0.200857, 0.099616, 0.112227, 0.098058, 0.125118, 0.135207, 0.3541, 0.351431, 0.126029, 0.137833]"
Fc1ccc(Cc2oc(/C(O)=C/C(=O)c3n[nH]cn3)cc2)cc1,"[-0.167646, 0.297383, -0.229308, -0.120082, 0.092474, -0.245773, 0.258487, -0.19692, 0.091212, 0.319603, -0.425466, -0.400639, 0.414464, -0.475271, 0.193247, -0.277472, -0.119963, 0.155676, -0.429656, -0.168129, -0.254134, -0.119289, -0.229445, 0.14207, 0.116651, 0.118853, 0.119628, 0.393831, 0.131146, 0.321523, 0.125171, 0.156221, 0.153027, 0.116339, 0.142187]"
COc1c(C)cc(C)c2c1C(N)C(C)(c1ccccc1)C2,"[-0.127445, -0.235887, 0.133272, 0.058998, -0.357385, -0.226237, 0.098996, -0.359119, 0.016773, -0.102981, 0.142189, -0.694562, 0.104764, -0.384053, 0.072733, -0.149665, -0.094735, -0.114531, -0.098303, -0.141235, -0.213201, 0.100744, 0.084158, 0.088932, 0.111357, 0.114403, 0.118171, 0.107276, 0.114534, 0.116267, 0.112301, 0.022612, 0.281934, 0.270051, 0.115812, 0.110724, 0.107433, 0.104401, 0.100996, 0.102005, 0.101937, 0.101212, 0.090828, 0.093524]"
CNC(=O)C(CC(C)C)NC(=O)C(C)(N)C1CC1,"[-0.160829, -0.357402, 0.497248, -0.592528, 0.064182, -0.219931, 0.127469, -0.362182, -0.365059, -0.417339, 0.479662, -0.545347, 0.213873, -0.39708, -0.698583, -0.076009, -0.237105, -0.219057, 0.108453, 0.097701, 0.093344, 0.286116, 0.081893, 0.087354, 0.085333, 0.04673, 0.102506, 0.101285, 0.103588, 0.104662, 0.102596, 0.100142, 0.293932, 0.125053, 0.113853, 0.124977, 0.283887, 0.290545, 0.085073, 0.115175, 0.110414, 0.111922, 0.109484]"
CNCc1cc(C)ccc1S(=O)(=O)CC(C)C,"[-0.178187, -0.376622, -0.047762, 0.109591, -0.205494, 0.192764, -0.378723, -0.172414, -0.073053, -0.186837, 1.088764, -0.605485, -0.580857, -0.347231, 0.150152, -0.363789, -0.376385, 0.07057, 0.092511, 0.093052, 0.242529, 0.078968, 0.084372, 0.106369, 0.120755, 0.123884, 0.126237, 0.116822, 0.117437, 0.149413, 0.133492, 0.042451, 0.112175, 0.10579, 0.109724, 0.107722, 0.108335, 0.108957]"
CCOC(=O)C(C)C1(C(=O)OCC)CCCCC1=O,"[-0.36304, 0.123572, -0.291022, 0.593801, -0.531959, -0.089342, -0.34615, -0.11309, 0.583266, -0.531611, -0.263712, 0.113429, -0.363608, -0.168157, -0.123942, -0.118079, -0.251535, 0.470864, -0.465707, 0.117107, 0.114276, 0.114417, 0.069117, 0.064015, 0.097575, 0.117099, 0.114876, 0.118013, 0.070567, 0.071945, 0.118168, 0.117049, 0.116481, 0.090821, 0.085447, 0.075767, 0.066375, 0.080442, 0.071357, 0.127411, 0.117696]"
Cc1ccc(C2=C(C#N)C(N)OC3=C2COc2ccccc23)cc1,"[-0.377917, 0.162135, -0.154687, -0.127142, 0.04535, 0.075653, -0.167945, 0.277315, -0.475481, 0.370509, -0.71488, -0.25679, 0.247755, -0.175501, 0.074738, -0.235577, 0.260242, -0.227922, -0.055822, -0.141263, -0.090586, -0.125571, -0.128192, -0.156827, 0.118763, 0.1197, 0.119148, 0.111218, 0.113189, 0.062575, 0.31775, 0.312808, 0.062765, 0.077978, 0.131989, 0.104996, 0.107813, 0.115204, 0.110905, 0.111608]"
CC(C)(C)n1c(NC(=O)C2CCC2)nc2ccccc12,"[-0.400753, 0.364681, -0.419904, -0.418169, -0.213337, 0.460599, -0.460535, 0.564224, -0.498824, -0.102328, -0.144281, -0.132932, -0.145224, -0.505201, 0.148054, -0.165705, -0.124695, -0.115224, -0.195098, 0.098756, 0.126482, 0.126437, 0.129099, 0.13006, 0.131408, 0.111339, 0.132887, 0.110434, 0.133147, 0.278147, 0.077897, 0.079494, 0.083296, 0.072872, 0.07777, 0.081244, 0.085305, 0.123549, 0.103685, 0.101404, 0.109941]"
O=C1Nc2c(c(C)c(O)cc2)Oc2c1c(OC)c(C)c(OC)c2,"[-0.553815, 0.571986, -0.41824, 0.103311, 0.116753, -0.036187, -0.334316, 0.259736, -0.48659, -0.256684, -0.162427, -0.242342, 0.279639, -0.286728, 0.223977, -0.232165, -0.132679, -0.074794, -0.340711, 0.25055, -0.18347, -0.135932, -0.362029, 0.324753, 0.119587, 0.117818, 0.120078, 0.397205, 0.130018, 0.127697, 0.104276, 0.097604, 0.08335, 0.116796, 0.117449, 0.119842, 0.112729, 0.101089, 0.102721, 0.140148]"
O=c1cnc(-c2ccc(C(F)(F)F)cc2)cn1O,"[-0.555611, 0.387924, -0.030273, -0.280399, 0.109002, 0.054734, -0.111774, -0.077845, -0.137406, 0.76394, -0.26073, -0.253296, -0.253608, -0.077734, -0.131363, -0.076223, 0.164043, -0.382784, 0.123867, 0.116238, 0.122439, 0.121303, 0.116226, 0.151485, 0.397845]"
CC(C)(Br)C1NCCc2c(O)cc(O)cc21,"[-0.399619, 0.258, -0.40894, -0.22837, 0.067975, -0.434727, 0.029573, -0.167159, -0.085871, 0.309106, -0.486482, -0.428968, 0.354703, -0.502295, -0.307873, 0.050282, 0.124447, 0.114254, 0.125204, 0.122864, 0.118768, 0.1264, 0.062294, 0.255182, 0.061387, 0.034154, 0.092152, 0.077634, 0.397295, 0.146545, 0.39649, 0.125595]"
COc1c(Br)c2c(c(OC)c1OC)CC(C)NC2,"[-0.129743, -0.219854, 0.114821, -0.063882, -0.110588, 0.005769, -0.036171, 0.117603, -0.172927, -0.134012, 0.026814, -0.203798, -0.137091, -0.203496, 0.209751, -0.388232, -0.455658, -0.00361, 0.092852, 0.107958, 0.091513, 0.096499, 0.101934, 0.094809, 0.088163, 0.098587, 0.105015, 0.092688, 0.089649, 0.01805, 0.108795, 0.109735, 0.114424, 0.252137, 0.069597, 0.051898]"
OCc1cc(I)c(O)c(Cl)n1,"[-0.532633, 0.060025, 0.216774, -0.204532, 0.005231, -0.030468, 0.194047, -0.451124, 0.17177, -0.097546, -0.37513, 0.362351, 0.085284, 0.060405, 0.138029, 0.397519]"
O=C(O)C1CNCCN1S(=O)(=O)c1nc2ccccc2s1,"[-0.559006, 0.640863, -0.529818, -0.041393, -0.016996, -0.422921, -0.00577, -0.048294, -0.265903, 1.076775, -0.535028, -0.54108, -0.002432, -0.303908, 0.177207, -0.147483, -0.090092, -0.085031, -0.121938, -0.010846, 0.084806, 0.428651, 0.085446, 0.099171, 0.09082, 0.242136, 0.081911, 0.068883, 0.102996, 0.061285, 0.132506, 0.112679, 0.116491, 0.125311]"
Clc1cc2n3ncc(C(=O)NC=NO)c3n[n+]([O-])c2cc1,"[-0.0818, 0.196626, -0.223413, 0.165623, 0.077284, -0.273741, 0.051879, -0.238061, 0.563843, -0.525003, -0.393363, 0.181626, -0.192353, -0.417316, 0.223628, -0.321458, 0.470353, -0.406506, -0.00638, -0.074888, -0.14926, 0.157025, 0.141056, 0.294722, 0.104529, 0.387716, 0.143641, 0.14399]"
O=C1C=C2c3c(cccc3OC)OC(C)(C)C2CC1,"[-0.523096, 0.494211, -0.315034, 0.14889, -0.19299, 0.265108, -0.258607, -0.031343, -0.285432, 0.259585, -0.186449, -0.130089, -0.288224, 0.359721, -0.439444, -0.420467, -0.107691, -0.133537, -0.255133, 0.132805, 0.132779, 0.110186, 0.122081, 0.098751, 0.112164, 0.099302, 0.127507, 0.131631, 0.118741, 0.124649, 0.124147, 0.12695, 0.093355, 0.08209, 0.081974, 0.109066, 0.111842]"
CC1(c2cc3c(c(C(F)(F)F)c2)C(=O)N2CCNC[C@@H]32)CC1,"[-0.374777, 0.155838, 0.091325, -0.168457, 0.053886, -0.097932, -0.10867, 0.76373, -0.253117, -0.248721, -0.244721, -0.142165, 0.464712, -0.521787, -0.218349, -0.028806, 0.001407, -0.432342, -0.040459, 0.056025, -0.265569, -0.262133, 0.112967, 0.110457, 0.118711, 0.121562, 0.125267, 0.075915, 0.08915, 0.054561, 0.069257, 0.24572, 0.070597, 0.087181, 0.075451, 0.114759, 0.115953, 0.116642, 0.116931]"
O=c1[nH]cnc2[nH]c(I)nc12,"[-0.542311, 0.52, -0.386222, 0.272134, -0.464532, 0.321845, -0.327612, 0.264442, -0.008076, -0.384165, -0.06297, 0.343237, 0.104918, 0.349312]"
Cc1scc(CN)c1-c1ccc(Br)s1,"[-0.361361, 0.061679, 0.035353, -0.271237, 0.022994, 0.050371, -0.680212, -0.07671, 0.03164, -0.152146, -0.164251, 0.004777, -0.068085, 0.050771, 0.127983, 0.131598, 0.126687, 0.148034, 0.070129, 0.067265, 0.282948, 0.283987, 0.135843, 0.141943]"
[O-][N+](=O)c1c(=O)c2c(=O)n(C)c(=O)n(C)c2[nH]c1NNC(=O)C,"[-0.458589, 0.616875, -0.358621, -0.253932, 0.431979, -0.463062, -0.364472, 0.528786, -0.486643, -0.196404, -0.207179, 0.578641, -0.550377, -0.146562, -0.223973, 0.362625, -0.359077, 0.368304, -0.244243, -0.339956, 0.624072, -0.543884, -0.48679, 0.11909, 0.123582, 0.127153, 0.122517, 0.153075, 0.124517, 0.299794, 0.304486, 0.310912, 0.156689, 0.166558, 0.164109]"
CCOC(=O)c1c(N)ccn1Cc1cccc(C)c1,"[-0.363103, 0.125833, -0.289678, 0.535073, -0.566161, -0.218128, 0.271509, -0.645688, -0.359378, -0.02995, 0.035684, -0.068484, 0.078899, -0.162133, -0.084632, -0.172097, 0.167307, -0.376907, -0.209743, 0.113265, 0.113999, 0.114112, 0.061097, 0.058708, 0.319074, 0.331431, 0.145838, 0.112375, 0.083284, 0.085635, 0.110685, 0.101547, 0.108852, 0.11931, 0.119349, 0.117243, 0.115971]"
s1c(C)c(C2C(C#N)=C(N)OC(C)=C2C(=O)OC)cc1C,"[-0.042996, 0.052812, -0.362351, -0.02942, 0.035999, -0.260997, 0.307583, -0.494948, 0.442748, -0.674965, -0.226223, 0.333886, -0.420034, -0.271931, 0.586789, -0.514625, -0.244466, -0.129949, -0.250511, 0.094749, -0.355478, 0.128205, 0.123737, 0.12891, 0.085995, 0.364239, 0.359493, 0.138862, 0.143667, 0.14283, 0.104598, 0.101869, 0.109501, 0.120483, 0.130197, 0.120287, 0.121454]"
COC(=O)C1CC(n2cnnn2)CN1C(=O)OC(C)(C)C,"[-0.125237, -0.256914, 0.562903, -0.51235, 0.00254, -0.211376, 0.114901, 0.078595, 0.065093, -0.285655, -0.086344, -0.136264, -0.07528, -0.219979, 0.672448, -0.588474, -0.35784, 0.458557, -0.425448, -0.442023, -0.438811, 0.104855, 0.111044, 0.107379, 0.094279, 0.112917, 0.113324, 0.084274, 0.159615, 0.102311, 0.088313, 0.121292, 0.124014, 0.123107, 0.125685, 0.122422, 0.128629, 0.128159, 0.125205, 0.130132]"
COc1cc(OC)c(-c2cn[nH]c(=O)c2CO)c(OC)c1,"[-0.129342, -0.201076, 0.330099, -0.405269, 0.271505, -0.191789, -0.124973, -0.222845, 0.084053, -0.010781, -0.193343, -0.193343, 0.472463, -0.577172, -0.112008, 0.111619, -0.566896, 0.277205, -0.191217, -0.12493, -0.419784, 0.100834, 0.100129, 0.111731, 0.143305, 0.110729, 0.102003, 0.100177, 0.107827, 0.313847, 0.051029, 0.075692, 0.360926, 0.102048, 0.111069, 0.099482, 0.126998]"
NC(=O)c1ccccc1Sc1nccnc1Cl,"[-0.703989, 0.596395, -0.561381, -0.072544, -0.105045, -0.076, -0.083013, -0.119777, 0.021232, -0.062075, 0.107752, -0.282242, 0.050835, 0.052906, -0.305272, 0.208209, -0.056522, 0.353012, 0.351226, 0.123737, 0.112492, 0.115184, 0.120344, 0.104056, 0.110481]"
Ic1ccccc1NCc1csnn1,"[-0.099024, -0.013909, -0.118205, -0.096016, -0.080675, -0.17781, 0.190393, -0.425743, -0.034056, 0.161657, -0.23107, 0.1885, -0.18536, -0.149134, 0.117856, 0.110886, 0.108882, 0.125695, 0.26427, 0.075926, 0.088541, 0.178395]"
CCOC(=O)CNn1cnc2sc(C(=O)O)c(C)c2c1=O,"[-0.365547, 0.121652, -0.281278, 0.613576, -0.533353, -0.170271, -0.301459, -0.015623, 0.210642, -0.40224, 0.179995, 0.115081, -0.247043, 0.668162, -0.5145, -0.532854, 0.166593, -0.377825, -0.206583, 0.472009, -0.509651, 0.117518, 0.119197, 0.116338, 0.069885, 0.069008, 0.120428, 0.114723, 0.25393, 0.117012, 0.409164, 0.136516, 0.124394, 0.142406]"
CCOc1ccc(-c2noc(Cl)c2C(=O)OC)cc1,"[-0.364906, 0.115011, -0.248078, 0.275505, -0.248888, -0.081009, -0.00259, 0.18684, -0.243719, -0.066028, 0.266246, -0.012152, -0.2795, 0.613617, -0.504561, -0.261232, -0.120992, -0.075916, -0.215678, 0.11486, 0.116486, 0.116088, 0.061228, 0.059046, 0.122745, 0.111182, 0.104632, 0.102189, 0.112913, 0.114301, 0.132358]"
O=C1c2c3c(cc(O)c2[C@H](O)[C@@H]2O[C@H]12)-c1c2c-3ccc(O)c2c(O)cc1,"[-0.446684, 0.431856, -0.088431, -0.006955, 0.048478, -0.267022, 0.276464, -0.485972, -0.121212, 0.197652, -0.572656, 0.059444, -0.26896, -0.035174, -0.021766, 0.007983, -0.024581, -0.070112, -0.251521, 0.328206, -0.489582, -0.166398, 0.318189, -0.485999, -0.27772, -0.071558, 0.137689, 0.407413, 0.044895, 0.370904, 0.10635, 0.114771, 0.118339, 0.136211, 0.388448, 0.415265, 0.131717, 0.112031]"
Cc1cc(SCC#N)n2ncc(-c3ccccc3)c2n1,"[-0.406915, 0.361869, -0.313283, 0.151098, 0.001813, -0.196492, 0.348465, -0.445584, 0.086612, -0.295923, -0.010481, -0.143161, 0.095398, -0.148646, -0.096321, -0.111659, -0.094124, -0.145506, 0.24329, -0.410131, 0.136297, 0.134536, 0.136283, 0.156426, 0.152177, 0.166513, 0.129162, 0.103347, 0.104512, 0.102334, 0.104876, 0.103221]"
CC(C)(C)n1ccc(OCCN2CCOCC2)n1,"[-0.417898, 0.331882, -0.41466, -0.405487, 0.116171, -0.060274, -0.37869, 0.331067, -0.26815, 0.052725, -0.084704, -0.203506, -0.081215, 0.031219, -0.317678, 0.036123, -0.084817, -0.450269, 0.121772, 0.132601, 0.121963, 0.120922, 0.118886, 0.127571, 0.111142, 0.130033, 0.120859, 0.136721, 0.158764, 0.065895, 0.080751, 0.078048, 0.06503, 0.07358, 0.086017, 0.051723, 0.078674, 0.053289, 0.07632, 0.07205, 0.08555]"
CCN(CC)c1nc(C(C)(C)C)nc(=O)n1-c1ccccc1,"[-0.360464, 0.032151, -0.126585, 0.019402, -0.356225, 0.46175, -0.545349, 0.437281, 0.191216, -0.375926, -0.379134, -0.37125, -0.585369, 0.666302, -0.575155, -0.289789, 0.190852, -0.159589, -0.080454, -0.101601, -0.081303, -0.145279, 0.109245, 0.116426, 0.113304, 0.077329, 0.076256, 0.073317, 0.075831, 0.103773, 0.109162, 0.120434, 0.106966, 0.109235, 0.107316, 0.111645, 0.110875, 0.108173, 0.107188, 0.114563, 0.11226, 0.122381, 0.107483, 0.106297, 0.108078, 0.12698]"
Cc1nc(Cc2noc(SCC(=O)O)n2)cs1,"[-0.395225, 0.269551, -0.423277, 0.236385, -0.244437, 0.366272, -0.277024, -0.076731, 0.324847, 0.003056, -0.322997, 0.708588, -0.524285, -0.528562, -0.478813, -0.28289, 0.026458, 0.148422, 0.14007, 0.139145, 0.138116, 0.134796, 0.169996, 0.165739, 0.412539, 0.170262]"
COC(=O)Cn1c(C(C)(C)C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12,"[-0.126679, -0.235018, 0.586163, -0.523497, -0.172802, -0.076701, 0.041341, 0.229874, -0.383547, -0.386715, -0.382436, -0.15839, 0.012915, -0.195808, 0.467747, -0.547647, -0.192947, -0.200133, 0.563844, -0.575335, -0.129887, -0.199738, 0.271248, -0.541515, 0.347101, 0.118049, 0.107385, 0.109799, 0.148779, 0.128989, 0.10802, 0.11639, 0.121262, 0.113468, 0.10553, 0.123312, 0.11665, 0.120562, 0.113756, 0.149422, 0.123168, 0.114357, 0.110926, 0.124181, 0.122911, 0.111644]"
CC[C@@]12CCC[C@H]3[C@@H](N)Cc4c(n(c5ccc(O)cc45)C(=O)C1)[C@@H]23,"[-0.325923, -0.128122, 0.131798, -0.181835, -0.118469, -0.150807, -0.044156, 0.192914, -0.709176, -0.190706, -0.057775, 0.081866, -0.169863, 0.099738, -0.13927, -0.262315, 0.318214, -0.511218, -0.266541, 0.005931, 0.555432, -0.52733, -0.327384, -0.099701, 0.102997, 0.10325, 0.104573, 0.069385, 0.071342, 0.080274, 0.081873, 0.069406, 0.072898, 0.075816, 0.075235, 0.059506, 0.015864, 0.27657, 0.284256, 0.086675, 0.093202, 0.126428, 0.122922, 0.397903, 0.134409, 0.127039, 0.121517, 0.071355]"
NC(Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1)C(=O)O,"[-0.689564, 0.087414, -0.213787, 0.105831, -0.117677, -0.06743, 0.595327, -0.39724, -0.363382, 0.294256, -0.431583, -0.043841, 0.601654, -0.396821, -0.368359, -0.112789, 0.6463, -0.550333, -0.544979, 0.279164, 0.297428, 0.06289, 0.107908, 0.109649, 0.139229, 0.396815, 0.141028, 0.432895]"
N#Cc1cccn(-c2cccc(Cl)c2Cl)c1=O,"[-0.444216, 0.303525, -0.120778, 0.002839, -0.20603, 0.08425, -0.11973, 0.118392, -0.15211, -0.057677, -0.136509, 0.103368, -0.090022, 0.02353, -0.052884, 0.466298, -0.520237, 0.132509, 0.140425, 0.124118, 0.140416, 0.120313, 0.140212]"
COc1ccc(Cl)c2c1c1c(n2CCCN)CCCC1,"[-0.135626, -0.190644, 0.229533, -0.271127, -0.159324, 0.039318, -0.116606, 0.059351, -0.142223, -0.064271, 0.092136, -0.068343, -0.028844, -0.182237, 0.079826, -0.705812, -0.175491, -0.112602, -0.124237, -0.135348, 0.094469, 0.107145, 0.095721, 0.119661, 0.120925, 0.072131, 0.081956, 0.082416, 0.075178, 0.029167, 0.055455, 0.28744, 0.286287, 0.085408, 0.08729, 0.07035, 0.072853, 0.068275, 0.069462, 0.07889, 0.07209]"
Clc1n2c([n+](C)c(-c3ccc(OC(=O)N(C)C)cc3)c2)ccc1,"[-0.020071, 0.219901, 0.017276, 0.24987, 0.002085, -0.223697, 0.126555, -0.003678, -0.096571, -0.196997, 0.302676, -0.300054, 0.652497, -0.560651, -0.137031, -0.213222, -0.215389, -0.205949, -0.096795, -0.15525, -0.196868, 0.006578, -0.194766, 0.139902, 0.135215, 0.134325, 0.115075, 0.143918, 0.117818, 0.111644, 0.103339, 0.107101, 0.112316, 0.121925, 0.150115, 0.121225, 0.164156, 0.157026, 0.137815, 0.166639]"
CCc1ccc(S(=O)(=O)Nc2csnc2C(=O)OC)s1,"[-0.313731, -0.110878, 0.071524, -0.183923, -0.074672, -0.228711, 1.192295, -0.564356, -0.559764, -0.509575, 0.218869, -0.312203, 0.273894, -0.345182, 0.013338, 0.558943, -0.49883, -0.222489, -0.129139, 0.096949, 0.112492, 0.105993, 0.10531, 0.095705, 0.097521, 0.139345, 0.133375, 0.324196, 0.180911, 0.108032, 0.107876, 0.116885]"
Cc1ccc(C(=O)N2CCN(C)C3(CCNC(=O)CC3)C2)c(=O)n1C,"[-0.409502, 0.271879, -0.282786, -0.007619, -0.222966, 0.502183, -0.577635, -0.153834, -0.053929, -0.058887, -0.215117, -0.23165, 0.188759, -0.227472, 0.041797, -0.424277, 0.576582, -0.637776, -0.241382, -0.186525, -0.106206, 0.449761, -0.569651, -0.05472, -0.221411, 0.143067, 0.136851, 0.136837, 0.130089, 0.120452, 0.075829, 0.084581, 0.069796, 0.084198, 0.0795, 0.102443, 0.106679, 0.089178, 0.093888, 0.07989, 0.055739, 0.309551, 0.110898, 0.116989, 0.09541, 0.091021, 0.095746, 0.081224, 0.11561, 0.114704, 0.132209]"
O=C1N(C)[C@@H]([C@@H](O)c2[nH]c3c(cccc3)c2)[C@@H](c2ccccc2)C1,"[-0.561355, 0.532214, -0.179208, -0.211767, 0.022229, 0.14822, -0.513033, 0.12405, -0.341655, 0.175344, 0.030752, -0.134593, -0.138368, -0.111798, -0.207561, -0.311255, -0.035582, 0.06827, -0.166189, -0.081523, -0.098478, -0.068507, -0.136587, -0.308836, 0.103017, 0.109556, 0.118157, 0.05867, 0.067606, 0.34372, 0.307021, 0.107252, 0.098137, 0.09804, 0.119945, 0.138126, 0.081449, 0.102252, 0.101384, 0.102531, 0.098291, 0.099959, 0.119185, 0.130918]"
CCOC(=O)CC(C)Nc1cc(F)cc(F)c1F,"[-0.36423, 0.124328, -0.304658, 0.635338, -0.536978, -0.348699, 0.221939, -0.400075, -0.397356, 0.184671, -0.372962, 0.335549, -0.157711, -0.396651, 0.22641, -0.131438, 0.03249, -0.115155, 0.114827, 0.117384, 0.114547, 0.063352, 0.063057, 0.135408, 0.129538, 0.055469, 0.11637, 0.115253, 0.120556, 0.289298, 0.156813, 0.173316]"
Cc1ccc(S(=O)(=O)NN=CC2(c3ccccc3)CC2)cc1,"[-0.3898, 0.202215, -0.162198, -0.067546, -0.136557, 1.161077, -0.589331, -0.61264, -0.398705, -0.142567, 0.012669, 0.08412, 0.057673, -0.146705, -0.098418, -0.116448, -0.101855, -0.148997, -0.253785, -0.238315, -0.060064, -0.154043, 0.127296, 0.128584, 0.13202, 0.12825, 0.125079, 0.313889, 0.100352, 0.110084, 0.106707, 0.10803, 0.108155, 0.109411, 0.119358, 0.115989, 0.118656, 0.103448, 0.116354, 0.128556]"
Nc1c(C(=O)NCc2ccccc2)noc1C(=O)c1ccccc1,"[-0.573395, 0.220038, -0.045108, 0.5223, -0.53487, -0.396248, -0.006851, 0.071096, -0.145064, -0.095855, -0.100303, -0.092889, -0.146172, -0.175388, -0.02621, -0.072671, 0.373861, -0.482389, -0.018433, -0.112288, -0.094667, -0.084513, -0.098537, -0.10581, 0.337603, 0.336431, 0.294443, 0.08157, 0.081272, 0.112013, 0.106672, 0.104657, 0.106097, 0.111417, 0.110389, 0.108275, 0.106404, 0.109332, 0.113793]"
CN1CCNC(Cc2cccc(N(C)C)c2F)C1,"[-0.227702, -0.169429, -0.057282, -0.005397, -0.458201, 0.144284, -0.210017, 0.005358, -0.139887, -0.107295, -0.16676, 0.059875, -0.141058, -0.225636, -0.222223, 0.155797, -0.131558, -0.093219, 0.100003, 0.095292, 0.073492, 0.070886, 0.03796, 0.069166, 0.055165, 0.24291, 0.051054, 0.091245, 0.09842, 0.109115, 0.105299, 0.118011, 0.079533, 0.105549, 0.096408, 0.103364, 0.099255, 0.079466, 0.048115, 0.060644]"
O=C(O)c1cc2c(s1)C1(CCCCC1)CNC2,"[-0.562913, 0.655309, -0.555329, -0.172194, -0.137348, 0.017588, -0.035749, 0.078399, 0.103686, -0.171626, -0.119555, -0.124661, -0.118138, -0.177944, -0.041848, -0.421181, 0.000157, 0.42548, 0.138575, 0.077278, 0.075099, 0.060865, 0.071991, 0.067491, 0.066922, 0.07369, 0.061095, 0.074202, 0.080186, 0.076327, 0.045303, 0.257256, 0.057398, 0.074189]"
NCCC1c2cccc(C(F)(F)F)c2NC12CC2,"[-0.699798, 0.067892, -0.192492, -0.049997, -0.011328, -0.114952, -0.141865, -0.086015, -0.267736, 0.77372, -0.262909, -0.252129, -0.253314, 0.211688, -0.420845, 0.253468, -0.279847, -0.294386, 0.281665, 0.284365, 0.058685, 0.055135, 0.074431, 0.08155, 0.075766, 0.112428, 0.105679, 0.110427, 0.295025, 0.124301, 0.117148, 0.122744, 0.121498]"
P1(=O)(O)OC2C(OC(n3c4ncnc(N)c4nc3)C2O)CO1,"[1.497725, -0.822425, -0.685482, -0.481806, 0.12727, 0.102748, -0.323984, 0.236473, -0.147299, 0.280432, -0.49652, 0.274367, -0.530754, 0.440354, -0.618569, -0.052628, -0.407163, 0.143215, 0.121248, -0.557013, 0.038562, -0.445206, 0.473072, 0.097772, 0.089151, 0.080726, 0.083003, 0.352252, 0.356624, 0.108281, 0.077919, 0.401085, 0.078664, 0.107904]"
CC(N)CC1CSc2nc3c(c(=O)n21)CCCC3,"[-0.383862, 0.265195, -0.725716, -0.276134, 0.164005, -0.190311, -0.04845, 0.309517, -0.482544, 0.262185, -0.170633, 0.481153, -0.549996, -0.19666, -0.125225, -0.127698, -0.115022, -0.190478, 0.111555, 0.111025, 0.116817, 0.030218, 0.289579, 0.280868, 0.103298, 0.089328, 0.074131, 0.118061, 0.12374, 0.083293, 0.079537, 0.072693, 0.074171, 0.071683, 0.070483, 0.100962, 0.099231]"
Cc1onc(C=Cc2cnn(-c3ccccc3)c2)c1N,"[-0.38282, 0.148616, -0.084313, -0.287086, 0.107517, -0.159334, -0.077417, -0.010559, -0.035262, -0.292448, 0.146501, 0.14774, -0.186324, -0.072875, -0.115266, -0.077729, -0.169933, -0.120968, 0.05614, -0.624413, 0.129738, 0.128075, 0.146019, 0.116183, 0.115587, 0.125704, 0.119684, 0.106359, 0.106534, 0.11171, 0.119897, 0.140344, 0.314842, 0.30956]"
CC1CCOC1c1nc(-c2ccc(C#N)cn2)no1,"[-0.361944, 0.041754, -0.195332, 0.065451, -0.294915, 0.067386, 0.349916, -0.466392, 0.261315, 0.197657, -0.134033, -0.046421, 0.009046, 0.273425, -0.42353, 0.089325, -0.317313, -0.238404, -0.065041, 0.113424, 0.108701, 0.112643, 0.066361, 0.088942, 0.094369, 0.04989, 0.069403, 0.094698, 0.136855, 0.140585, 0.11218]"
COc1cccc(C2=CCN(c3ccccc3O)C(=O)N2)c1,"[-0.129286, -0.215548, 0.270976, -0.247765, -0.058207, -0.184495, 0.059044, 0.182847, -0.287814, 0.031576, -0.205369, 0.073235, -0.149125, -0.129165, -0.078212, -0.254051, 0.242721, -0.477836, 0.639864, -0.613668, -0.452994, -0.252671, 0.109949, 0.095834, 0.095179, 0.120066, 0.108547, 0.111008, 0.129775, 0.081373, 0.072286, 0.128177, 0.103554, 0.102764, 0.125643, 0.396569, 0.327277, 0.127943]"
COc1ccccc1N(C)c1c(N)ccc(F)c1F,"[-0.131797, -0.180858, 0.173721, -0.230328, -0.097484, -0.123941, -0.172547, 0.069024, -0.127301, -0.218808, -0.044084, 0.23031, -0.6489, -0.217173, -0.195498, 0.141956, -0.145756, 0.110642, -0.111184, 0.094179, 0.107551, 0.097046, 0.113565, 0.10306, 0.103533, 0.112611, 0.091959, 0.092813, 0.106639, 0.321383, 0.310735, 0.124701, 0.140233]"
O=C(n1nnc2cc(Cl)c(Cl)cc12)C(F)(F)F,"[-0.365199, 0.347535, -0.014105, -0.057328, -0.177029, 0.11169, -0.159513, 0.093911, -0.082646, 0.112097, -0.069317, -0.188996, 0.113797, 0.673018, -0.216651, -0.220856, -0.219797, 0.162556, 0.156832]"
COc1cc(OC)c2c(=O)cc(C(=O)O)n(C)c2c1,"[-0.130987, -0.202851, 0.319717, -0.371959, 0.301769, -0.236662, -0.125115, -0.243073, 0.43553, -0.523456, -0.303673, 0.063268, 0.627087, -0.532327, -0.521407, -0.01821, -0.226827, 0.204654, -0.351704, 0.111881, 0.102484, 0.101843, 0.1467, 0.079117, 0.098211, 0.108085, 0.148192, 0.429793, 0.123917, 0.119017, 0.12955, 0.137434]"
O=C(N[C@H](C(=O)C(=O)OC)Cc1ccccc1)c1ccccc1,"[-0.546131, 0.546804, -0.444352, 0.081861, 0.324061, -0.386755, 0.498924, -0.483248, -0.226033, -0.126187, -0.224621, 0.108688, -0.138552, -0.088943, -0.105979, -0.088884, -0.154788, -0.035031, -0.123544, -0.090341, -0.10045, -0.088177, -0.109316, 0.297169, 0.09196, 0.109343, 0.110651, 0.118275, 0.103543, 0.108409, 0.112521, 0.104038, 0.10244, 0.099933, 0.107031, 0.115479, 0.107129, 0.107278, 0.104941, 0.100852]"
O=c1n(C2=C(OC)C(C)(C)Oc3c2cc(C#N)cc3)cccc1,"[-0.556934, 0.50104, -0.103921, 0.025733, 0.079932, -0.191393, -0.136157, 0.332928, -0.438541, -0.419609, -0.259012, 0.259407, -0.066407, -0.105577, 0.018241, 0.279131, -0.468485, -0.089209, -0.203609, 0.056886, -0.215598, -0.005462, -0.27151, 0.093847, 0.097889, 0.117185, 0.127838, 0.139816, 0.128705, 0.125783, 0.141324, 0.133739, 0.122118, 0.122435, 0.139738, 0.101334, 0.126507, 0.117815, 0.142053]"
CCN(CC)CSc1nc2ccccc2s1,"[-0.356591, 0.024287, -0.167587, 0.018661, -0.348857, -0.037815, -0.079408, 0.149448, -0.39136, 0.191065, -0.16308, -0.098553, -0.10645, -0.127283, -0.015537, -0.010995, 0.103819, 0.102943, 0.104916, 0.056293, 0.065333, 0.071099, 0.04344, 0.111031, 0.112241, 0.104463, 0.0964, 0.088653, 0.124544, 0.10712, 0.108574, 0.119186]"
CCC(CC)C(NS(=O)(=O)c1cn[nH]c1)c1cccs1,"[-0.324346, -0.111071, -0.015275, -0.099869, -0.3289, 0.126894, -0.584862, 1.197761, -0.586777, -0.593639, -0.250313, 0.018838, -0.262204, -0.081411, 0.028926, -0.015505, -0.169191, -0.121847, -0.200833, 0.075676, 0.100224, 0.101805, 0.104137, 0.069595, 0.067269, 0.058333, 0.067639, 0.067892, 0.09385, 0.09992, 0.101872, 0.0608, 0.310162, 0.138234, 0.320011, 0.144212, 0.124637, 0.117945, 0.149412]"
COc1ccc(C2C(=O)c3ccc(OC(C)=O)cc3OC2C)cc1,"[-0.129874, -0.220286, 0.260451, -0.24476, -0.117513, 0.06536, -0.205584, 0.43651, -0.467216, -0.194265, -0.032285, -0.246421, 0.316694, -0.300958, 0.699196, -0.50214, -0.525281, -0.328013, 0.286725, -0.263814, 0.235006, -0.394701, -0.113445, -0.212794, 0.09412, 0.108578, 0.095449, 0.11879, 0.108019, 0.114397, 0.118613, 0.141133, 0.16867, 0.15741, 0.16112, 0.161826, 0.047811, 0.125345, 0.119523, 0.123843, 0.106517, 0.128242]"
COc1cc(OC)c(C2CCNC2(C)C)c(OC)c1,"[-0.129073, -0.210011, 0.312109, -0.414372, 0.246934, -0.177825, -0.133629, -0.182776, -0.036687, -0.191974, 0.021671, -0.499722, 0.324297, -0.390707, -0.412714, 0.251948, -0.159939, -0.134618, -0.427718, 0.107942, 0.096666, 0.096571, 0.136357, 0.098341, 0.099194, 0.106725, 0.057287, 0.072471, 0.075144, 0.060702, 0.043962, 0.232559, 0.107624, 0.103763, 0.099188, 0.115005, 0.109501, 0.101545, 0.106622, 0.099157, 0.100385, 0.118095]"
Cc1[nH]cnc1C1CC1CCNCc1ccc(Cl)cc1,"[-0.381691, 0.149545, -0.297954, 0.120325, -0.499831, 0.068563, -0.069348, -0.282168, -0.016959, -0.16496, 0.022226, -0.437793, -0.031721, 0.080546, -0.135092, -0.16667, 0.147199, -0.162996, -0.168114, -0.120079, 0.132545, 0.122918, 0.12858, 0.328355, 0.107081, 0.084896, 0.114977, 0.113092, 0.081691, 0.073913, 0.084937, 0.038876, 0.057428, 0.245761, 0.051818, 0.08077, 0.117701, 0.134008, 0.134306, 0.113318]"
CC(=O)C1Cc2c(N)ccc(Br)c2O1,"[-0.468712, 0.510703, -0.48165, 0.095642, -0.185648, -0.130839, 0.274848, -0.646511, -0.253271, -0.108703, -0.042873, -0.127648, 0.182678, -0.256013, 0.142377, 0.155629, 0.15485, 0.091671, 0.100666, 0.102606, 0.320569, 0.327301, 0.122287, 0.12004]"
CC(c1ccccc1)n1nc(C2CC2)c2c1CCCC2=O,"[-0.388207, 0.112325, 0.038844, -0.13776, -0.089011, -0.102295, -0.093645, -0.138621, 0.084285, -0.384309, 0.197563, -0.056013, -0.213903, -0.224249, -0.27582, 0.144951, -0.189309, -0.097633, -0.252188, 0.480215, -0.516179, 0.12721, 0.129045, 0.117863, 0.084243, 0.110809, 0.10635, 0.104939, 0.10491, 0.10612, 0.099372, 0.110683, 0.110897, 0.112815, 0.110614, 0.094566, 0.098753, 0.080156, 0.075893, 0.106052, 0.109666]"
Cn1ncc2c(Oc3cccc(Cl)c3Cl)ncnc12,"[-0.238496, 0.136024, -0.286769, 0.004279, -0.220831, 0.441144, -0.229712, 0.216673, -0.190686, -0.053863, -0.155659, 0.110806, -0.098021, -0.017294, -0.050269, -0.483301, 0.293165, -0.445356, 0.266439, 0.126657, 0.1233, 0.132855, 0.134222, 0.147643, 0.11642, 0.132765, 0.087865]"
NCCc1ccc(-c2ccc(O)c(O)c(O)c2=O)cc1,"[-0.709094, 0.081101, -0.21789, 0.109795, -0.159862, -0.140907, 0.069471, -0.090232, -0.071132, -0.277874, 0.246544, -0.500539, 0.091062, -0.471468, 0.091867, -0.442926, 0.368729, -0.499172, -0.142455, -0.155163, 0.275529, 0.286942, 0.058926, 0.054366, 0.088523, 0.090907, 0.110756, 0.111939, 0.118789, 0.140771, 0.441671, 0.412344, 0.406982, 0.10978, 0.11192]"
Nc1cc2ncnn2c(SCc2ccccc2)n1,"[-0.66832, 0.481998, -0.424364, 0.345159, -0.503431, 0.193359, -0.348952, 0.03905, 0.287428, -0.047993, -0.180983, 0.107116, -0.14469, -0.091807, -0.10269, -0.090211, -0.150365, -0.476007, 0.354019, 0.34837, 0.16936, 0.122171, 0.119771, 0.116715, 0.111081, 0.106556, 0.10677, 0.106784, 0.114108]"
CC(Cc1nc2ccccc2s1)N1CCn2c(nn(C)c2=O)C1,"[-0.388323, 0.17827, -0.259073, 0.24362, -0.396098, 0.177386, -0.158551, -0.100318, -0.096999, -0.133658, -0.008069, -0.048827, -0.232235, -0.062528, -0.015496, -0.190155, 0.278556, -0.404038, -0.004397, -0.223923, 0.521001, -0.577169, -0.095181, 0.116689, 0.123087, 0.126835, 0.027667, 0.112478, 0.126789, 0.129335, 0.108594, 0.109287, 0.122542, 0.090231, 0.068854, 0.098211, 0.086633, 0.123166, 0.11019, 0.120343, 0.10881, 0.086466]"
NC(=O)CSc1nccn2nc(-c3ccccc3)cc12,"[-0.694203, 0.643195, -0.58962, -0.287211, -0.018136, 0.14665, -0.330658, 0.005522, -0.088319, 0.215567, -0.348057, 0.169919, 0.044151, -0.119642, -0.094302, -0.0975, -0.094995, -0.127458, -0.309565, 0.059327, 0.312234, 0.348723, 0.156474, 0.145266, 0.115907, 0.14291, 0.106027, 0.108127, 0.105364, 0.105423, 0.112504, 0.156374]"
Cn1c(=O)c2c(-c3ccc(Cl)cc3)n(NC(N)=O)cc2n(C)c1=O,"[-0.202589, -0.18978, 0.513057, -0.52403, -0.275312, 0.098904, 0.028319, -0.082614, -0.160926, 0.160336, -0.144378, -0.163737, -0.099644, 0.164017, -0.404321, 0.722044, -0.737634, -0.580616, -0.262044, 0.118593, -0.115484, -0.204446, 0.562177, -0.576609, 0.112671, 0.111254, 0.123142, 0.120926, 0.130204, 0.132188, 0.113942, 0.304404, 0.361555, 0.349369, 0.149843, 0.129467, 0.109872, 0.107881]"
O=C(O)[C@H](Cc1c[nH]cn1)N1C(=O)[C@H]2CSC[C@H]2C1=O,"[-0.539008, 0.641433, -0.530255, 0.019451, -0.211468, 0.158545, -0.123704, -0.251202, 0.130824, -0.463607, -0.247394, 0.507292, -0.485218, -0.107344, -0.145142, -0.133794, -0.1417, -0.104431, 0.514555, -0.493357, 0.426383, 0.115232, 0.108273, 0.116784, 0.134737, 0.327739, 0.108699, 0.115376, 0.099723, 0.119071, 0.114482, 0.101805, 0.11722]"
CS(=O)(=O)c1ccc(-c2cnc(=O)[nH]n2)cc1,"[-0.526752, 1.14626, -0.608761, -0.608769, -0.110954, -0.066658, -0.111137, 0.054718, 0.087189, 0.131808, -0.396179, 0.63717, -0.566524, -0.207023, -0.132231, -0.125576, -0.069585, 0.179404, 0.192435, 0.179004, 0.121024, 0.114925, 0.112757, 0.327824, 0.118672, 0.126961]"
O(C(OC)C[C@@H]1[C@@](O)(/C=C\COC)CCCC1)C,"[-0.295905, 0.350897, -0.29307, -0.136898, -0.24735, -0.03261, 0.323242, -0.56087, -0.195278, -0.143708, 0.069826, -0.268634, -0.132086, -0.22574, -0.115105, -0.12538, -0.15378, -0.130859, 0.015834, 0.103834, 0.075766, 0.082162, 0.086103, 0.104886, 0.051132, 0.370418, 0.103095, 0.101602, 0.070171, 0.048808, 0.078941, 0.077474, 0.100259, 0.081348, 0.081448, 0.066096, 0.067144, 0.06648, 0.066204, 0.080678, 0.071421, 0.08421, 0.101799, 0.075991]"
CCOc1nc2ccccc2nc1NC1CCCCC1N,"[-0.373278, 0.123348, -0.250315, 0.313919, -0.421281, 0.147515, -0.167022, -0.111256, -0.102247, -0.175717, 0.156007, -0.415836, 0.275543, -0.396408, 0.123174, -0.179129, -0.118786, -0.123392, -0.185274, 0.179749, -0.728341, 0.114462, 0.121806, 0.116578, 0.068393, 0.062936, 0.116325, 0.103589, 0.104513, 0.120415, 0.282831, 0.067481, 0.087954, 0.082802, 0.063795, 0.070954, 0.061798, 0.065675, 0.079222, 0.070763, 0.025349, 0.283451, 0.257934]"
CC[C@@H](C=Cn1nnc2ccccc12)n1nnc2ccccc12,"[-0.321323, -0.123322, 0.10856, -0.184117, -0.038106, 0.100465, -0.090507, -0.252264, 0.102519, -0.124932, -0.107916, -0.077466, -0.169109, 0.066303, 0.04465, -0.081784, -0.285657, 0.10899, -0.131832, -0.111308, -0.079987, -0.170746, 0.06501, 0.109659, 0.102041, 0.106911, 0.084671, 0.079904, 0.073493, 0.122035, 0.1267, 0.129837, 0.112183, 0.112745, 0.126244, 0.128776, 0.109875, 0.10985, 0.118955]"
O=c1n2c3c(ccc(OC)c3)c3c2-c(n(C)cc3)cc1=O,"[-0.457443, 0.421028, -0.128543, 0.181947, -0.06045, -0.075339, -0.25597, 0.283716, -0.200897, -0.1332, -0.295779, 0.030198, 0.026689, 0.15273, 0.070213, -0.238396, -0.011909, -0.201629, -0.41158, 0.320645, -0.498895, 0.11677, 0.123404, 0.098704, 0.09822, 0.112699, 0.155456, 0.126075, 0.133655, 0.12689, 0.118204, 0.134549, 0.138239]"